Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122941/Gau-1393138.inp" -scrdir="/scratch/webmo-1704971/122941/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1393139. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- C15H12O2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 16 B20 17 A19 18 D18 0 H 21 B21 16 A20 17 D19 0 H 20 B22 21 A21 16 D20 0 H 19 B23 20 A22 21 D21 0 H 18 B24 19 A23 20 D22 0 H 17 B25 16 A24 21 D23 0 O 15 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.5362 B2 1.36564 B3 1.34764 B4 1.34277 B5 1.34086 B6 1.34098 B7 1.34676 B8 1.10182 B9 1.10423 B10 1.10391 B11 1.10418 B12 1.10396 B13 1.21156 B14 1.53616 B15 1.36565 B16 1.34677 B17 1.34311 B18 1.34099 B19 1.34086 B20 1.34763 B21 1.10393 B22 1.10416 B23 1.10392 B24 1.10424 B25 1.1018 B26 1.21158 B27 1.11519 B28 1.11517 A1 120.64906 A2 119.20322 A3 120.58591 A4 120.19853 A5 119.55086 A6 118.87755 A7 123.02986 A8 120.03383 A9 120.2137 A10 119.72134 A11 117.152 A12 118.98189 A13 119.77275 A14 120.64473 A15 121.92279 A16 120.41547 A17 120.36966 A18 119.5491 A19 118.8822 A20 122.26517 A21 120.07503 A22 120.21792 A23 119.59538 A24 123.03373 A25 118.98596 A26 106.1233 A27 106.55227 D1 -179.85799 D2 179.99611 D3 0.00895 D4 0.02193 D5 -0.04064 D6 -179.89968 D7 -179.99089 D8 -179.99942 D9 -179.98135 D10 179.98942 D11 179.82353 D12 178.86869 D13 -119.81985 D14 0.27292 D15 179.97555 D16 0.01877 D17 -0.01671 D18 0.004 D19 -179.99943 D20 -179.98628 D21 179.96574 D22 179.95299 D23 -179.90562 D24 60. D25 -60.71781 D26 58.56586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5362 estimate D2E/DX2 ! ! R2 R(1,15) 1.5362 estimate D2E/DX2 ! ! R3 R(1,28) 1.1152 estimate D2E/DX2 ! ! R4 R(1,29) 1.1152 estimate D2E/DX2 ! ! R5 R(2,3) 1.3656 estimate D2E/DX2 ! ! R6 R(2,14) 1.2116 estimate D2E/DX2 ! ! R7 R(3,4) 1.3476 estimate D2E/DX2 ! ! R8 R(3,8) 1.3468 estimate D2E/DX2 ! ! R9 R(4,5) 1.3428 estimate D2E/DX2 ! ! R10 R(4,13) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3409 estimate D2E/DX2 ! ! R12 R(5,12) 1.1042 estimate D2E/DX2 ! ! R13 R(6,7) 1.341 estimate D2E/DX2 ! ! R14 R(6,11) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.3431 estimate D2E/DX2 ! ! R16 R(7,10) 1.1042 estimate D2E/DX2 ! ! R17 R(8,9) 1.1018 estimate D2E/DX2 ! ! R18 R(15,16) 1.3656 estimate D2E/DX2 ! ! R19 R(15,27) 1.2116 estimate D2E/DX2 ! ! R20 R(16,17) 1.3468 estimate D2E/DX2 ! ! R21 R(16,21) 1.3476 estimate D2E/DX2 ! ! R22 R(17,18) 1.3431 estimate D2E/DX2 ! ! R23 R(17,26) 1.1018 estimate D2E/DX2 ! ! R24 R(18,19) 1.341 estimate D2E/DX2 ! ! R25 R(18,25) 1.1042 estimate D2E/DX2 ! ! R26 R(19,20) 1.3409 estimate D2E/DX2 ! ! R27 R(19,24) 1.1039 estimate D2E/DX2 ! ! R28 R(20,21) 1.3428 estimate D2E/DX2 ! ! R29 R(20,23) 1.1042 estimate D2E/DX2 ! ! R30 R(21,22) 1.1039 estimate D2E/DX2 ! ! A1 A(2,1,15) 119.7727 estimate D2E/DX2 ! ! A2 A(2,1,28) 106.1233 estimate D2E/DX2 ! ! A3 A(2,1,29) 106.5523 estimate D2E/DX2 ! ! A4 A(15,1,28) 106.513 estimate D2E/DX2 ! ! A5 A(15,1,29) 106.1619 estimate D2E/DX2 ! ! A6 A(28,1,29) 111.7962 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.6491 estimate D2E/DX2 ! ! A8 A(1,2,14) 118.9819 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.3688 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2032 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.9192 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.8775 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.5859 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.2621 estimate D2E/DX2 ! ! A15 A(5,4,13) 117.152 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1985 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0801 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.7213 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.5509 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.2137 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.2354 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.372 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.5941 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0338 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.4151 estimate D2E/DX2 ! ! A26 A(3,8,9) 123.0299 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.555 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.6447 estimate D2E/DX2 ! ! A29 A(1,15,27) 118.986 estimate D2E/DX2 ! ! A30 A(16,15,27) 120.3691 estimate D2E/DX2 ! ! A31 A(15,16,17) 121.9228 estimate D2E/DX2 ! ! A32 A(15,16,21) 119.195 estimate D2E/DX2 ! ! A33 A(17,16,21) 118.8822 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.4155 estimate D2E/DX2 ! ! A35 A(16,17,26) 123.0337 estimate D2E/DX2 ! ! A36 A(18,17,26) 116.5507 estimate D2E/DX2 ! ! A37 A(17,18,19) 120.3697 estimate D2E/DX2 ! ! A38 A(17,18,25) 120.035 estimate D2E/DX2 ! ! A39 A(19,18,25) 119.5954 estimate D2E/DX2 ! ! A40 A(18,19,20) 119.5491 estimate D2E/DX2 ! ! A41 A(18,19,24) 120.233 estimate D2E/DX2 ! ! A42 A(20,19,24) 120.2179 estimate D2E/DX2 ! ! A43 A(19,20,21) 120.2055 estimate D2E/DX2 ! ! A44 A(19,20,23) 119.7195 estimate D2E/DX2 ! ! A45 A(21,20,23) 120.075 estimate D2E/DX2 ! ! A46 A(16,21,20) 120.5781 estimate D2E/DX2 ! ! A47 A(16,21,22) 122.2652 estimate D2E/DX2 ! ! A48 A(20,21,22) 117.1567 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 178.8687 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -1.3078 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -60.7178 estimate D2E/DX2 ! ! D4 D(28,1,2,14) 119.1057 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 58.5659 estimate D2E/DX2 ! ! D6 D(29,1,2,14) -121.6106 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -119.8198 estimate D2E/DX2 ! ! D8 D(2,1,15,27) 60.0 estimate D2E/DX2 ! ! D9 D(28,1,15,16) 119.9618 estimate D2E/DX2 ! ! D10 D(28,1,15,27) -60.2184 estimate D2E/DX2 ! ! D11 D(29,1,15,16) 0.6782 estimate D2E/DX2 ! ! D12 D(29,1,15,27) -179.5019 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.858 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 0.1799 estimate D2E/DX2 ! ! D15 D(14,2,3,4) 0.3209 estimate D2E/DX2 ! ! D16 D(14,2,3,8) -179.6412 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 179.9961 estimate D2E/DX2 ! ! D18 D(2,3,4,13) 0.0166 estimate D2E/DX2 ! ! D19 D(8,3,4,5) -0.0406 estimate D2E/DX2 ! ! D20 D(8,3,4,13) 179.9799 estimate D2E/DX2 ! ! D21 D(2,3,8,7) -179.9959 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 0.0625 estimate D2E/DX2 ! ! D23 D(4,3,8,7) 0.0419 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -179.8997 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0089 estimate D2E/DX2 ! ! D26 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D27 D(13,4,5,6) 179.9894 estimate D2E/DX2 ! ! D28 D(13,4,5,12) -0.0073 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0219 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -179.9994 estimate D2E/DX2 ! ! D31 D(12,5,6,7) -179.9814 estimate D2E/DX2 ! ! D32 D(12,5,6,11) -0.0027 estimate D2E/DX2 ! ! D33 D(5,6,7,8) -0.0206 estimate D2E/DX2 ! ! D34 D(5,6,7,10) 179.9588 estimate D2E/DX2 ! ! D35 D(11,6,7,8) -179.9993 estimate D2E/DX2 ! ! D36 D(11,6,7,10) -0.0199 estimate D2E/DX2 ! ! D37 D(6,7,8,3) -0.0116 estimate D2E/DX2 ! ! D38 D(6,7,8,9) 179.9337 estimate D2E/DX2 ! ! D39 D(10,7,8,3) -179.9909 estimate D2E/DX2 ! ! D40 D(10,7,8,9) -0.0456 estimate D2E/DX2 ! ! D41 D(1,15,16,17) 0.2729 estimate D2E/DX2 ! ! D42 D(1,15,16,21) -179.7556 estimate D2E/DX2 ! ! D43 D(27,15,16,17) -179.5444 estimate D2E/DX2 ! ! D44 D(27,15,16,21) 0.427 estimate D2E/DX2 ! ! D45 D(15,16,17,18) 179.9755 estimate D2E/DX2 ! ! D46 D(15,16,17,26) 0.0659 estimate D2E/DX2 ! ! D47 D(21,16,17,18) 0.004 estimate D2E/DX2 ! ! D48 D(21,16,17,26) -179.9056 estimate D2E/DX2 ! ! D49 D(15,16,21,20) 179.9988 estimate D2E/DX2 ! ! D50 D(15,16,21,22) 0.0282 estimate D2E/DX2 ! ! D51 D(17,16,21,20) -0.0288 estimate D2E/DX2 ! ! D52 D(17,16,21,22) -179.9994 estimate D2E/DX2 ! ! D53 D(16,17,18,19) 0.0188 estimate D2E/DX2 ! ! D54 D(16,17,18,25) -179.9508 estimate D2E/DX2 ! ! D55 D(26,17,18,19) 179.9341 estimate D2E/DX2 ! ! D56 D(26,17,18,25) -0.0355 estimate D2E/DX2 ! ! D57 D(17,18,19,20) -0.0167 estimate D2E/DX2 ! ! D58 D(17,18,19,24) -179.9905 estimate D2E/DX2 ! ! D59 D(25,18,19,20) 179.953 estimate D2E/DX2 ! ! D60 D(25,18,19,24) -0.0209 estimate D2E/DX2 ! ! D61 D(18,19,20,21) -0.0081 estimate D2E/DX2 ! ! D62 D(18,19,20,23) -179.9907 estimate D2E/DX2 ! ! D63 D(24,19,20,21) 179.9657 estimate D2E/DX2 ! ! D64 D(24,19,20,23) -0.0169 estimate D2E/DX2 ! ! D65 D(19,20,21,16) 0.0311 estimate D2E/DX2 ! ! D66 D(19,20,21,22) -179.9968 estimate D2E/DX2 ! ! D67 D(23,20,21,16) -179.9863 estimate D2E/DX2 ! ! D68 D(23,20,21,22) -0.0142 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 156 maximum allowed number of steps= 174. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536198 3 6 0 1.174870 0.000000 2.232373 4 6 0 1.140868 -0.002916 3.579583 5 6 0 2.279204 -0.003075 4.291772 6 6 0 3.465633 -0.000142 3.667042 7 6 0 3.507310 0.003396 2.326717 8 6 0 2.370199 0.003590 1.611937 9 1 0 2.477678 0.007732 0.515380 10 1 0 4.483967 0.006503 1.811504 11 1 0 4.401636 -0.000281 4.252298 12 1 0 2.241602 -0.005679 5.395310 13 1 0 0.192777 -0.005591 4.145121 14 8 0 -1.059831 0.003264 2.123237 15 6 0 -1.333133 -0.026326 -0.762800 16 6 0 -1.627031 -1.051689 -1.615591 17 6 0 -0.775301 -2.074835 -1.819344 18 6 0 -1.095520 -3.068077 -2.664845 19 6 0 -2.267406 -3.052308 -3.316521 20 6 0 -3.120432 -2.036869 -3.118711 21 6 0 -2.803052 -1.042836 -2.273617 22 1 0 -3.542180 -0.232445 -2.148665 23 1 0 -4.086194 -2.021127 -3.653718 24 1 0 -2.528365 -3.869922 -4.010818 25 1 0 -0.392788 -3.904346 -2.826582 26 1 0 0.202236 -2.151736 -1.316888 27 8 0 -2.123862 0.876065 -0.594383 28 1 0 0.523996 0.934430 -0.309693 29 1 0 0.557481 -0.912079 -0.317701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536198 0.000000 3 C 2.522659 1.365642 0.000000 4 C 3.756994 2.340301 1.347642 0.000000 5 C 4.859432 3.576026 2.336811 1.342766 0.000000 6 C 5.045573 4.068305 2.702937 2.326411 1.340861 7 C 4.208901 3.595296 2.334350 2.677641 2.317267 8 C 2.866391 2.371411 1.346761 2.320114 2.681387 9 H 2.530724 2.679742 2.155326 3.343129 3.781618 10 H 4.836068 4.492416 3.335761 3.781865 3.318554 11 H 6.120167 5.172195 3.806851 3.329438 2.122801 12 H 5.842447 4.462909 3.337981 2.123320 1.104182 13 H 4.149605 2.616041 2.150150 1.103955 2.091576 14 O 2.373055 1.211555 2.237367 2.638950 3.981424 15 C 1.536164 2.657693 3.906640 4.997752 6.212746 16 C 2.522581 3.699603 4.874785 5.979217 7.159274 17 C 2.866364 4.020658 4.952223 6.092041 7.139182 18 C 4.208879 5.316204 6.208906 7.306814 8.317302 19 C 5.045495 6.164949 7.208056 8.274743 9.373132 20 C 4.859248 5.962728 7.157693 8.195291 9.391893 21 C 3.756853 4.843480 6.100436 7.134136 8.367482 22 H 4.149437 5.116570 6.441901 7.402463 8.684489 23 H 5.842224 6.907761 8.149221 9.149645 10.378903 24 H 6.120097 7.220687 8.226037 9.275301 10.343995 25 H 4.836090 5.867883 6.579855 7.655861 8.545783 26 H 2.530822 3.579242 4.263008 5.428986 6.355124 27 O 2.373093 3.133314 4.431667 5.371505 6.635841 28 H 1.115187 2.134256 2.785480 4.047916 5.013297 29 H 1.115171 2.140004 2.777757 4.044224 5.003784 6 7 8 9 10 6 C 0.000000 7 C 1.340978 0.000000 8 C 2.328829 1.343105 0.000000 9 H 3.302891 2.083530 1.101819 0.000000 10 H 2.116618 1.104225 2.123170 2.388542 0.000000 11 H 1.103915 2.123134 3.331405 4.203122 2.442192 12 H 2.117827 3.319392 3.785569 4.885655 4.227531 13 H 3.307593 3.780582 3.340400 4.289052 4.884693 14 O 4.781544 4.571671 3.467929 3.885768 5.552557 15 C 6.530876 5.742463 4.399425 4.019601 6.361350 16 C 7.412637 6.558693 5.244845 4.744687 7.085835 17 C 7.238114 6.312655 5.097814 4.513302 6.721230 18 C 8.385054 7.452226 6.303745 5.687019 7.785976 19 C 9.536959 8.633122 7.425334 6.823718 9.012991 20 C 9.673208 8.817161 7.529245 6.980391 9.290279 21 C 8.699141 7.878981 6.554011 6.063688 8.419619 22 H 9.109657 8.353441 7.010996 6.587375 8.953160 23 H 10.710181 9.875504 8.573890 8.036296 10.364728 24 H 10.481066 9.570596 8.403297 7.783517 9.904489 25 H 8.502786 7.552330 6.527366 5.891744 7.783914 26 H 6.333930 5.370657 4.233616 3.632926 5.725212 27 O 7.083074 6.403474 5.081894 4.812458 7.085749 28 H 5.033992 4.088722 2.822692 2.314388 4.587145 29 H 5.016687 4.066021 2.801410 2.286314 4.560109 11 12 13 14 15 11 H 0.000000 12 H 2.443819 0.000000 13 H 4.210226 2.400136 0.000000 14 O 5.861786 4.648225 2.378470 0.000000 15 C 7.618364 7.120497 5.139700 2.899100 0.000000 16 C 8.478350 8.075469 6.131218 3.926001 1.365650 17 C 8.244349 8.089150 6.387002 4.465803 2.371466 18 C 9.352912 9.245581 7.577214 5.688597 3.595342 19 C 10.539355 10.271762 8.426808 6.354977 4.068283 20 C 10.726648 10.264780 8.238126 5.990513 3.575897 21 C 9.776606 9.237785 7.158985 4.844117 2.340197 22 H 10.204433 9.508686 7.322098 4.946389 2.615912 23 H 11.774216 11.224435 9.121067 6.828634 4.462732 24 H 11.457667 11.232106 9.426400 7.401676 5.172179 25 H 9.398870 9.473074 8.009234 6.341536 4.492492 26 H 7.299284 7.336087 5.868524 4.251035 2.679877 27 O 8.175600 7.463992 5.348554 3.046211 1.211580 28 H 6.059830 6.031670 4.564945 3.048726 2.139460 29 H 6.041009 6.024643 4.568535 3.067855 2.134735 16 17 18 19 20 16 C 0.000000 17 C 1.346768 0.000000 18 C 2.334364 1.343109 0.000000 19 C 2.702909 2.328813 1.340987 0.000000 20 C 2.336706 2.681312 2.317251 1.340858 0.000000 21 C 1.347628 2.320163 2.677746 2.326488 1.342765 22 H 2.150145 3.340430 3.780661 3.307653 2.091604 23 H 3.337851 3.785475 3.319352 2.117788 1.104162 24 H 3.806829 3.331386 2.123121 1.103921 2.122848 25 H 3.335792 2.123195 1.104237 2.116649 3.318562 26 H 2.155353 1.101796 2.083468 3.302831 3.781519 27 O 2.237397 3.467990 4.571713 4.781502 3.981278 28 H 3.205770 3.608725 4.918296 5.720753 5.477322 29 H 2.544820 2.320181 3.590240 4.642573 4.757926 21 22 23 24 25 21 C 0.000000 22 H 1.103928 0.000000 23 H 2.123248 2.400108 0.000000 24 H 3.329525 4.210306 2.443849 0.000000 25 H 3.781982 4.884783 4.227519 2.442190 0.000000 26 H 3.343164 4.289077 4.885536 4.203047 2.388487 27 O 2.638808 2.378279 4.648010 5.861745 5.552627 28 H 4.340026 4.612722 6.416515 6.789480 5.530730 29 H 3.890487 4.541096 5.824321 5.648929 4.018850 26 27 28 29 26 H 0.000000 27 O 3.885914 0.000000 28 H 3.262268 2.663758 0.000000 29 H 1.631357 3.234751 1.846830 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020960 -0.217193 0.715873 2 6 0 1.183545 -0.754481 -0.132434 3 6 0 2.416981 -0.171415 -0.072035 4 6 0 3.415344 -0.664721 -0.831020 5 6 0 4.638887 -0.112860 -0.793416 6 6 0 4.880374 0.938512 0.002957 7 6 0 3.891996 1.434426 0.761508 8 6 0 2.667238 0.884311 0.725824 9 1 0 1.903071 1.340885 1.375127 10 1 0 4.090251 2.299806 1.418110 11 1 0 5.886176 1.392409 0.034062 12 1 0 5.450756 -0.523667 -1.418974 13 1 0 3.272466 -1.527873 -1.504275 14 8 0 0.991257 -1.707439 -0.855457 15 6 0 -1.364819 -0.872014 0.612789 16 6 0 -2.449526 -0.146178 0.210827 17 6 0 -2.353486 1.157264 -0.114134 18 6 0 -3.440280 1.842161 -0.506229 19 6 0 -4.634207 1.235876 -0.578358 20 6 0 -4.737497 -0.061633 -0.256332 21 6 0 -3.652516 -0.748874 0.135502 22 1 0 -3.794951 -1.813918 0.388583 23 1 0 -5.719171 -0.563693 -0.314862 24 1 0 -5.525957 1.800928 -0.901062 25 1 0 -3.354198 2.910475 -0.772000 26 1 0 -1.405025 1.716830 -0.078597 27 8 0 -1.481835 -2.045478 0.890666 28 1 0 0.341003 -0.318312 1.779353 29 1 0 -0.117758 0.850380 0.424924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3302382 0.2147591 0.1973955 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1075.1871046915 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.04D-06 NBF= 531 NBsUse= 528 1.00D-06 EigRej= 8.31D-07 NBFU= 528 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.415575011 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0013 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.10483 -19.10027 -10.25514 -10.24864 -10.18905 Alpha occ. eigenvalues -- -10.18724 -10.18619 -10.18509 -10.18347 -10.18125 Alpha occ. eigenvalues -- -10.18010 -10.17977 -10.17880 -10.17784 -10.17700 Alpha occ. eigenvalues -- -10.17673 -10.17424 -1.05255 -1.04226 -0.90786 Alpha occ. eigenvalues -- -0.90603 -0.81429 -0.80344 -0.78042 -0.77837 Alpha occ. eigenvalues -- -0.75211 -0.67773 -0.65700 -0.63382 -0.62396 Alpha occ. eigenvalues -- -0.58697 -0.57328 -0.53242 -0.51742 -0.50175 Alpha occ. eigenvalues -- -0.49353 -0.48019 -0.47444 -0.46116 -0.44993 Alpha occ. eigenvalues -- -0.44580 -0.44115 -0.43830 -0.43449 -0.41980 Alpha occ. eigenvalues -- -0.40751 -0.40412 -0.37747 -0.37182 -0.37027 Alpha occ. eigenvalues -- -0.36372 -0.35547 -0.35339 -0.28553 -0.28409 Alpha occ. eigenvalues -- -0.27957 -0.27672 -0.25648 -0.25038 Alpha virt. eigenvalues -- -0.07495 -0.07063 -0.02239 -0.02144 -0.01284 Alpha virt. eigenvalues -- -0.00180 0.00962 0.01949 0.02167 0.02847 Alpha virt. eigenvalues -- 0.03130 0.03503 0.03866 0.04312 0.04665 Alpha virt. eigenvalues -- 0.04764 0.05508 0.06061 0.06384 0.07012 Alpha virt. eigenvalues -- 0.07663 0.07954 0.08372 0.08828 0.09498 Alpha virt. eigenvalues -- 0.09945 0.10776 0.11650 0.12016 0.12423 Alpha virt. eigenvalues -- 0.13007 0.13315 0.13669 0.13787 0.14192 Alpha virt. eigenvalues -- 0.14352 0.14545 0.14893 0.15082 0.15618 Alpha virt. eigenvalues -- 0.15881 0.16501 0.16919 0.17265 0.17702 Alpha virt. eigenvalues -- 0.18137 0.18613 0.18892 0.18921 0.19116 Alpha virt. eigenvalues -- 0.19419 0.19670 0.20145 0.20460 0.20733 Alpha virt. eigenvalues -- 0.20819 0.21525 0.21992 0.22194 0.22730 Alpha virt. eigenvalues -- 0.23077 0.23223 0.23342 0.23658 0.24285 Alpha virt. eigenvalues -- 0.24493 0.25035 0.25361 0.25738 0.26378 Alpha virt. eigenvalues -- 0.27413 0.28156 0.28329 0.29055 0.29861 Alpha virt. eigenvalues -- 0.30356 0.30612 0.31466 0.31833 0.32314 Alpha virt. eigenvalues -- 0.32886 0.33486 0.33953 0.34426 0.35049 Alpha virt. eigenvalues -- 0.35184 0.35737 0.36291 0.36365 0.37253 Alpha virt. eigenvalues -- 0.37543 0.38764 0.39176 0.41583 0.42526 Alpha virt. eigenvalues -- 0.43709 0.45536 0.45958 0.47524 0.47753 Alpha virt. eigenvalues -- 0.48088 0.48452 0.49177 0.49650 0.50053 Alpha virt. eigenvalues -- 0.50506 0.51203 0.51485 0.51861 0.52353 Alpha virt. eigenvalues -- 0.52716 0.53077 0.53188 0.53908 0.54126 Alpha virt. eigenvalues -- 0.55120 0.55316 0.56556 0.57138 0.57642 Alpha virt. eigenvalues -- 0.58250 0.58474 0.60161 0.60370 0.60841 Alpha virt. eigenvalues -- 0.61532 0.62099 0.62583 0.62850 0.63132 Alpha virt. eigenvalues -- 0.63736 0.64446 0.65183 0.65459 0.65814 Alpha virt. eigenvalues -- 0.66308 0.66681 0.67318 0.68157 0.68807 Alpha virt. eigenvalues -- 0.69349 0.69909 0.70360 0.71994 0.72545 Alpha virt. eigenvalues -- 0.72836 0.73569 0.74310 0.74767 0.75807 Alpha virt. eigenvalues -- 0.76504 0.77151 0.77666 0.77847 0.78775 Alpha virt. eigenvalues -- 0.79052 0.79336 0.79850 0.80387 0.80935 Alpha virt. eigenvalues -- 0.81652 0.82408 0.82487 0.83069 0.83503 Alpha virt. eigenvalues -- 0.84260 0.84949 0.85559 0.86147 0.86488 Alpha virt. eigenvalues -- 0.86655 0.87433 0.88513 0.89110 0.89928 Alpha virt. eigenvalues -- 0.90669 0.91970 0.93692 0.96240 0.97770 Alpha virt. eigenvalues -- 0.98781 0.99927 1.00295 1.01746 1.03376 Alpha virt. eigenvalues -- 1.04552 1.04957 1.05838 1.06316 1.08302 Alpha virt. eigenvalues -- 1.09613 1.10444 1.11348 1.13957 1.14315 Alpha virt. eigenvalues -- 1.15206 1.16206 1.17617 1.18341 1.18777 Alpha virt. eigenvalues -- 1.18863 1.19095 1.20304 1.21387 1.22376 Alpha virt. eigenvalues -- 1.22704 1.24522 1.25502 1.25956 1.26398 Alpha virt. eigenvalues -- 1.27261 1.29047 1.31042 1.32538 1.33537 Alpha virt. eigenvalues -- 1.34107 1.34365 1.34944 1.35132 1.35700 Alpha virt. eigenvalues -- 1.35862 1.36680 1.36796 1.38207 1.38737 Alpha virt. eigenvalues -- 1.39803 1.41408 1.42059 1.43632 1.45445 Alpha virt. eigenvalues -- 1.46985 1.47673 1.48207 1.48267 1.50462 Alpha virt. eigenvalues -- 1.53084 1.56929 1.57695 1.58650 1.58912 Alpha virt. eigenvalues -- 1.60900 1.61617 1.61708 1.64582 1.64895 Alpha virt. eigenvalues -- 1.65247 1.66034 1.66806 1.67673 1.69474 Alpha virt. eigenvalues -- 1.71370 1.73447 1.75213 1.77190 1.77838 Alpha virt. eigenvalues -- 1.77951 1.79483 1.80808 1.82374 1.84535 Alpha virt. eigenvalues -- 1.84580 1.86870 1.88464 1.92842 1.93285 Alpha virt. eigenvalues -- 1.95728 1.97373 1.98286 1.98958 2.00845 Alpha virt. eigenvalues -- 2.06991 2.08703 2.10910 2.14410 2.15908 Alpha virt. eigenvalues -- 2.18646 2.19060 2.22395 2.22644 2.24085 Alpha virt. eigenvalues -- 2.28927 2.33587 2.33791 2.34644 2.35071 Alpha virt. eigenvalues -- 2.35780 2.39239 2.41254 2.49571 2.54809 Alpha virt. eigenvalues -- 2.55637 2.59027 2.61025 2.61645 2.66273 Alpha virt. eigenvalues -- 2.66687 2.66898 2.67338 2.68853 2.69283 Alpha virt. eigenvalues -- 2.70062 2.70819 2.72937 2.73419 2.74422 Alpha virt. eigenvalues -- 2.74865 2.76997 2.77612 2.78263 2.79917 Alpha virt. eigenvalues -- 2.81351 2.82950 2.84036 2.84308 2.84740 Alpha virt. eigenvalues -- 2.85048 2.86896 2.90425 2.90997 2.91818 Alpha virt. eigenvalues -- 2.97366 2.98368 2.99226 3.01267 3.02010 Alpha virt. eigenvalues -- 3.02187 3.04996 3.06035 3.08099 3.11524 Alpha virt. eigenvalues -- 3.12162 3.13320 3.14275 3.15237 3.16549 Alpha virt. eigenvalues -- 3.16743 3.17792 3.17945 3.20159 3.20952 Alpha virt. eigenvalues -- 3.21195 3.21732 3.23221 3.24252 3.24983 Alpha virt. eigenvalues -- 3.25281 3.25627 3.26544 3.28404 3.29008 Alpha virt. eigenvalues -- 3.31115 3.32404 3.35037 3.35546 3.37342 Alpha virt. eigenvalues -- 3.38044 3.40006 3.42206 3.43236 3.44479 Alpha virt. eigenvalues -- 3.45628 3.46551 3.48052 3.48443 3.49305 Alpha virt. eigenvalues -- 3.50239 3.51507 3.52565 3.53859 3.54996 Alpha virt. eigenvalues -- 3.55661 3.58284 3.59619 3.60759 3.61275 Alpha virt. eigenvalues -- 3.61715 3.62746 3.62967 3.64513 3.64899 Alpha virt. eigenvalues -- 3.66385 3.67813 3.67834 3.68093 3.69257 Alpha virt. eigenvalues -- 3.69806 3.70423 3.71821 3.74402 3.75696 Alpha virt. eigenvalues -- 3.76260 3.77282 3.77570 3.78051 3.79199 Alpha virt. eigenvalues -- 3.80956 3.81278 3.85476 3.86015 3.88077 Alpha virt. eigenvalues -- 3.88399 3.91160 3.92048 3.92485 3.93251 Alpha virt. eigenvalues -- 3.94489 3.94795 3.96632 3.96934 3.99028 Alpha virt. eigenvalues -- 3.99786 4.03379 4.04272 4.06418 4.07376 Alpha virt. eigenvalues -- 4.08510 4.10813 4.15270 4.16164 4.26043 Alpha virt. eigenvalues -- 4.27069 4.31750 4.38476 4.48117 4.60105 Alpha virt. eigenvalues -- 4.60418 4.66001 4.67382 4.79835 4.81420 Alpha virt. eigenvalues -- 4.93204 4.93350 5.06635 5.11253 5.13297 Alpha virt. eigenvalues -- 5.13491 5.47819 5.48864 5.50026 5.51580 Alpha virt. eigenvalues -- 6.14475 6.16432 6.84443 6.85929 6.90980 Alpha virt. eigenvalues -- 6.92320 7.08643 7.09093 7.27502 7.28228 Alpha virt. eigenvalues -- 7.33202 7.34323 23.61309 23.64826 24.00432 Alpha virt. eigenvalues -- 24.11548 24.12294 24.13424 24.13619 24.20312 Alpha virt. eigenvalues -- 24.20855 24.24004 24.24151 24.27231 24.29504 Alpha virt. eigenvalues -- 24.32191 24.38401 50.08461 50.10119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.111918 -0.183385 -0.514930 -0.235813 -0.215509 0.010822 2 C -0.183385 5.593997 0.273957 -0.438060 0.014659 -0.112159 3 C -0.514930 0.273957 5.971557 0.996141 -0.622658 -0.414988 4 C -0.235813 -0.438060 0.996141 6.821851 -0.478773 -0.021798 5 C -0.215509 0.014659 -0.622658 -0.478773 7.014901 0.431094 6 C 0.010822 -0.112159 -0.414988 -0.021798 0.431094 5.298575 7 C 0.018459 -0.130479 -0.070595 -0.080635 -0.232150 0.645649 8 C 0.277600 0.308689 -0.244502 -1.175481 -0.269027 -0.032457 9 H -0.022127 0.015012 -0.109552 -0.015439 0.012927 0.020462 10 H 0.001333 0.002809 0.040616 0.006067 0.015730 -0.080003 11 H -0.000428 -0.001047 0.001517 0.013511 -0.057746 0.427040 12 H 0.000684 0.004910 0.013822 -0.061009 0.429112 -0.067467 13 H 0.000968 -0.008676 -0.012105 0.409567 -0.076490 0.016436 14 O 0.125006 0.293039 -0.196770 0.068487 0.155902 -0.001814 15 C 0.520332 -0.173539 0.050760 -0.060312 0.025033 -0.007760 16 C -1.139874 0.132321 0.017990 0.030412 0.000096 -0.006668 17 C -0.154160 0.155736 0.091735 0.025465 0.028288 -0.002386 18 C -0.134176 0.105575 -0.057857 -0.033967 0.000684 0.000814 19 C 0.009711 -0.008929 0.005529 0.003729 0.000234 0.000032 20 C -0.175629 0.025010 -0.004609 -0.008142 0.000091 -0.000213 21 C 0.278688 -0.142526 -0.012162 -0.002315 -0.009557 0.000621 22 H 0.010908 -0.001336 -0.000116 -0.000031 -0.000002 0.000000 23 H 0.000295 0.000060 -0.000011 0.000003 0.000000 -0.000000 24 H 0.000175 -0.000190 -0.000002 -0.000003 -0.000000 0.000000 25 H 0.001452 0.000472 -0.000050 0.000014 0.000004 -0.000001 26 H -0.004464 0.002829 0.001938 0.001483 0.000149 -0.000053 27 O -0.063483 -0.037321 -0.013685 -0.009430 -0.001394 0.000218 28 H 0.426699 -0.064629 -0.041945 -0.007497 0.000125 0.000994 29 H 0.298029 0.000068 0.008855 0.002133 0.000131 0.000921 7 8 9 10 11 12 1 C 0.018459 0.277600 -0.022127 0.001333 -0.000428 0.000684 2 C -0.130479 0.308689 0.015012 0.002809 -0.001047 0.004910 3 C -0.070595 -0.244502 -0.109552 0.040616 0.001517 0.013822 4 C -0.080635 -1.175481 -0.015439 0.006067 0.013511 -0.061009 5 C -0.232150 -0.269027 0.012927 0.015730 -0.057746 0.429112 6 C 0.645649 -0.032457 0.020462 -0.080003 0.427040 -0.067467 7 C 5.457477 0.259408 -0.054234 0.404216 -0.042440 0.012749 8 C 0.259408 7.625755 0.479848 -0.052669 -0.003748 0.004928 9 H -0.054234 0.479848 0.581246 -0.008082 -0.000479 0.000119 10 H 0.404216 -0.052669 -0.008082 0.597284 -0.008170 -0.000429 11 H -0.042440 -0.003748 -0.000479 -0.008170 0.594085 -0.008180 12 H 0.012749 0.004928 0.000119 -0.000429 -0.008180 0.593623 13 H 0.003804 0.011565 -0.000379 0.000098 -0.000385 -0.008469 14 O -0.015383 -0.142788 0.000014 0.000040 0.000017 0.000169 15 C 0.056928 -0.035729 -0.003185 -0.000004 -0.000012 -0.000011 16 C -0.019610 -0.201287 0.003362 -0.000055 0.000001 0.000027 17 C -0.008693 0.021362 0.002060 0.000099 -0.000003 -0.000018 18 C 0.015300 0.075655 0.000532 0.000026 -0.000000 -0.000002 19 C -0.001681 -0.006153 0.000094 -0.000001 0.000000 -0.000000 20 C 0.002413 0.007552 -0.000091 -0.000000 -0.000000 -0.000000 21 C -0.003183 -0.025190 -0.001151 -0.000001 0.000001 -0.000001 22 H -0.000023 -0.000115 0.000000 0.000000 -0.000000 0.000000 23 H -0.000001 -0.000008 -0.000000 -0.000000 0.000000 -0.000000 24 H 0.000001 0.000002 0.000000 0.000000 -0.000000 0.000000 25 H 0.000012 -0.000044 0.000000 0.000000 0.000000 -0.000000 26 H -0.002191 -0.004516 -0.000058 -0.000001 -0.000000 -0.000000 27 O -0.000345 0.013340 0.000086 0.000001 -0.000000 0.000001 28 H 0.003180 0.017084 -0.001752 0.000021 0.000001 -0.000001 29 H 0.004569 0.039061 -0.000687 0.000030 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000968 0.125006 0.520332 -1.139874 -0.154160 -0.134176 2 C -0.008676 0.293039 -0.173539 0.132321 0.155736 0.105575 3 C -0.012105 -0.196770 0.050760 0.017990 0.091735 -0.057857 4 C 0.409567 0.068487 -0.060312 0.030412 0.025465 -0.033967 5 C -0.076490 0.155902 0.025033 0.000096 0.028288 0.000684 6 C 0.016436 -0.001814 -0.007760 -0.006668 -0.002386 0.000814 7 C 0.003804 -0.015383 0.056928 -0.019610 -0.008693 0.015300 8 C 0.011565 -0.142788 -0.035729 -0.201287 0.021362 0.075655 9 H -0.000379 0.000014 -0.003185 0.003362 0.002060 0.000532 10 H 0.000098 0.000040 -0.000004 -0.000055 0.000099 0.000026 11 H -0.000385 0.000017 -0.000012 0.000001 -0.000003 -0.000000 12 H -0.008469 0.000169 -0.000011 0.000027 -0.000018 -0.000002 13 H 0.534444 0.002773 -0.000063 0.000567 -0.000133 -0.000045 14 O 0.002773 8.263341 -0.027802 -0.022479 -0.072951 -0.011497 15 C -0.000063 -0.027802 6.311873 -0.963785 0.806606 0.214601 16 C 0.000567 -0.022479 -0.963785 8.577426 -0.869699 -0.015973 17 C -0.000133 -0.072951 0.806606 -0.869699 9.131122 -1.433547 18 C -0.000045 -0.011497 0.214601 -0.015973 -1.433547 8.346704 19 C 0.000006 -0.000391 -0.061551 -0.557614 0.492096 -0.178653 20 C -0.000002 -0.000417 -0.290437 0.597917 -0.642906 1.003644 21 C 0.000195 0.038761 -0.674010 -0.274568 -1.202013 -1.671254 22 H 0.000000 -0.000046 0.016151 -0.105290 0.023821 -0.018571 23 H 0.000000 0.000001 0.003336 0.022182 -0.008223 0.027884 24 H 0.000000 0.000000 0.000566 -0.006855 0.029960 -0.074797 25 H 0.000000 -0.000004 0.001230 0.035355 -0.083704 0.437401 26 H -0.000000 0.000419 -0.033471 -0.009124 0.449800 -0.158098 27 O 0.000022 0.001681 0.305497 -0.005033 -0.158764 -0.010767 28 H 0.000045 -0.003641 -0.038905 0.084319 -0.056062 -0.009461 29 H 0.000037 -0.000807 -0.027740 -0.061033 0.056672 -0.024261 19 20 21 22 23 24 1 C 0.009711 -0.175629 0.278688 0.010908 0.000295 0.000175 2 C -0.008929 0.025010 -0.142526 -0.001336 0.000060 -0.000190 3 C 0.005529 -0.004609 -0.012162 -0.000116 -0.000011 -0.000002 4 C 0.003729 -0.008142 -0.002315 -0.000031 0.000003 -0.000003 5 C 0.000234 0.000091 -0.009557 -0.000002 0.000000 -0.000000 6 C 0.000032 -0.000213 0.000621 0.000000 -0.000000 0.000000 7 C -0.001681 0.002413 -0.003183 -0.000023 -0.000001 0.000001 8 C -0.006153 0.007552 -0.025190 -0.000115 -0.000008 0.000002 9 H 0.000094 -0.000091 -0.001151 0.000000 -0.000000 0.000000 10 H -0.000001 -0.000000 -0.000001 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 13 H 0.000006 -0.000002 0.000195 0.000000 0.000000 0.000000 14 O -0.000391 -0.000417 0.038761 -0.000046 0.000001 0.000000 15 C -0.061551 -0.290437 -0.674010 0.016151 0.003336 0.000566 16 C -0.557614 0.597917 -0.274568 -0.105290 0.022182 -0.006855 17 C 0.492096 -0.642906 -1.202013 0.023821 -0.008223 0.029960 18 C -0.178653 1.003644 -1.671254 -0.018571 0.027884 -0.074797 19 C 5.351944 -0.048530 0.656342 0.042407 -0.080594 0.442222 20 C -0.048530 6.777718 -1.363042 -0.151954 0.458656 -0.076387 21 C 0.656342 -1.363042 9.489980 0.528073 -0.086169 0.021936 22 H 0.042407 -0.151954 0.528073 0.535519 -0.008059 -0.000391 23 H -0.080594 0.458656 -0.086169 -0.008059 0.593274 -0.008032 24 H 0.442222 -0.076387 0.021936 -0.000391 -0.008032 0.594366 25 H -0.073324 0.022985 -0.004305 0.000100 -0.000432 -0.007987 26 H 0.022745 -0.008159 0.057531 -0.000378 0.000123 -0.000523 27 O -0.004689 0.088853 0.069380 0.004160 0.000204 0.000003 28 H 0.000557 -0.000717 0.030196 -0.000030 -0.000001 -0.000000 29 H -0.002883 -0.000598 -0.014953 -0.000011 0.000002 -0.000002 25 26 27 28 29 1 C 0.001452 -0.004464 -0.063483 0.426699 0.298029 2 C 0.000472 0.002829 -0.037321 -0.064629 0.000068 3 C -0.000050 0.001938 -0.013685 -0.041945 0.008855 4 C 0.000014 0.001483 -0.009430 -0.007497 0.002133 5 C 0.000004 0.000149 -0.001394 0.000125 0.000131 6 C -0.000001 -0.000053 0.000218 0.000994 0.000921 7 C 0.000012 -0.002191 -0.000345 0.003180 0.004569 8 C -0.000044 -0.004516 0.013340 0.017084 0.039061 9 H 0.000000 -0.000058 0.000086 -0.001752 -0.000687 10 H 0.000000 -0.000001 0.000001 0.000021 0.000030 11 H 0.000000 -0.000000 -0.000000 0.000001 -0.000000 12 H -0.000000 -0.000000 0.000001 -0.000001 0.000000 13 H 0.000000 -0.000000 0.000022 0.000045 0.000037 14 O -0.000004 0.000419 0.001681 -0.003641 -0.000807 15 C 0.001230 -0.033471 0.305497 -0.038905 -0.027740 16 C 0.035355 -0.009124 -0.005033 0.084319 -0.061033 17 C -0.083704 0.449800 -0.158764 -0.056062 0.056672 18 C 0.437401 -0.158098 -0.010767 -0.009461 -0.024261 19 C -0.073324 0.022745 -0.004689 0.000557 -0.002883 20 C 0.022985 -0.008159 0.088853 -0.000717 -0.000598 21 C -0.004305 0.057531 0.069380 0.030196 -0.014953 22 H 0.000100 -0.000378 0.004160 -0.000030 -0.000011 23 H -0.000432 0.000123 0.000204 -0.000001 0.000002 24 H -0.007987 -0.000523 0.000003 -0.000000 -0.000002 25 H 0.597925 -0.007869 0.000035 -0.000006 -0.000066 26 H -0.007869 0.619992 0.000548 0.001473 -0.003613 27 O 0.000035 0.000548 8.258398 -0.003424 0.008390 28 H -0.000006 0.001473 -0.003424 0.537455 -0.038299 29 H -0.000066 -0.003613 0.008390 -0.038299 0.654059 Mulliken charges: 1 1 C -0.249103 2 C 0.373131 3 C 0.842118 4 C 0.249844 5 C -0.165853 6 C -0.105910 7 C -0.222522 8 C -0.948133 9 H 0.101456 10 H 0.081042 11 H 0.086466 12 H 0.085444 13 H 0.126223 14 O -0.452859 15 C 0.085402 16 C 0.756974 17 C -0.621557 18 C -0.395894 19 C -0.002654 20 C -0.213005 21 C 0.314698 22 H 0.125211 23 H 0.085510 24 H 0.085939 25 H 0.080808 26 H 0.073488 27 O -0.442480 28 H 0.164222 29 H 0.101995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017114 2 C 0.373131 3 C 0.842118 4 C 0.376066 5 C -0.080409 6 C -0.019444 7 C -0.141480 8 C -0.846677 14 O -0.452859 15 C 0.085402 16 C 0.756974 17 C -0.548069 18 C -0.315086 19 C 0.083285 20 C -0.127495 21 C 0.439909 27 O -0.442480 Electronic spatial extent (au): = 5341.3361 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7479 Y= 5.2747 Z= 0.4231 Tot= 5.3443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.1616 YY= -104.1091 ZZ= -100.0895 XY= -1.2103 XZ= 2.6797 YZ= 1.5168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.6251 YY= -11.3224 ZZ= -7.3027 XY= -1.2103 XZ= 2.6797 YZ= 1.5168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8666 YYY= 20.1545 ZZZ= 4.0367 XYY= -0.9089 XXY= 11.3539 XXZ= -25.1105 XZZ= 9.2416 YZZ= -1.1846 YYZ= -2.7835 XYZ= 11.5172 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5386.5508 YYYY= -892.0711 ZZZZ= -348.0068 XXXY= 59.9077 XXXZ= -10.7993 YYYX= -21.1390 YYYZ= 7.9161 ZZZX= -16.7778 ZZZY= 7.3696 XXYY= -1117.4766 XXZZ= -1126.4274 YYZZ= -208.2805 XXYZ= 19.3890 YYXZ= 35.2375 ZZXY= -3.9592 N-N= 1.075187104691D+03 E-N=-3.850625268201D+03 KE= 7.284373641049D+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 0.016373692 -0.006899561 -0.013102171 2 6 -0.092009482 0.001998048 -0.050802518 3 6 0.031754082 0.000030835 0.007098165 4 6 -0.044496071 -0.000287046 0.050203220 5 6 -0.006294124 -0.000188826 0.062213770 6 6 0.056689144 -0.000012389 0.033039767 7 6 0.058055163 0.000242497 -0.031023199 8 6 0.021488683 0.000202924 -0.058637524 9 1 -0.006517556 -0.000009297 0.012061656 10 1 -0.010957624 0.000000342 0.004910900 11 1 -0.009723026 -0.000008869 -0.006411491 12 1 -0.000559433 0.000060295 -0.012141780 13 1 0.008031543 0.000123223 -0.014510968 14 8 -0.018707262 -0.002199113 0.005223013 15 6 0.020614483 0.066693874 0.073427552 16 6 0.002550635 -0.025925140 -0.016942405 17 6 0.053798685 -0.020113564 0.017374832 18 6 0.041840928 -0.050096727 -0.009552424 19 6 -0.013144675 -0.049754872 -0.040815345 20 6 -0.055733013 0.005104015 -0.027952105 21 6 -0.055363896 0.037141305 -0.007092296 22 1 0.014745439 -0.006780452 0.003979497 23 1 0.010312223 0.000588145 0.006328249 24 1 0.003041714 0.008520654 0.007343727 25 1 -0.007163294 0.009355600 0.002253119 26 1 -0.014071309 0.001530644 -0.007013510 27 8 -0.006414301 0.020374171 0.004599804 28 1 -0.002211359 -0.014172991 -0.001170433 29 1 0.004070012 0.024482275 0.007110899 ------------------------------------------------------------------- Cartesian Forces: Max 0.092009482 RMS 0.028168194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117041801 RMS 0.021813307 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00288 0.01205 0.01205 0.02543 Eigenvalues --- 0.02543 0.02714 0.02715 0.02795 0.02795 Eigenvalues --- 0.02811 0.02811 0.02817 0.02817 0.02838 Eigenvalues --- 0.02838 0.02854 0.02854 0.02858 0.02858 Eigenvalues --- 0.02864 0.02864 0.02870 0.02870 0.04084 Eigenvalues --- 0.06202 0.10756 0.13752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22339 0.23480 0.23480 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28858 0.28861 0.32057 0.32059 Eigenvalues --- 0.33218 0.33219 0.33224 0.33226 0.33249 Eigenvalues --- 0.33251 0.33252 0.33253 0.33482 0.33484 Eigenvalues --- 0.49849 0.49850 0.50061 0.50062 0.51822 Eigenvalues --- 0.51823 0.55804 0.55805 0.56375 0.56375 Eigenvalues --- 0.56552 0.56552 0.56918 0.56919 0.99213 Eigenvalues --- 0.99225 RFO step: Lambda=-1.13114243D-01 EMin= 2.87111072D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.13059722 RMS(Int)= 0.00179323 Iteration 2 RMS(Cart)= 0.00508485 RMS(Int)= 0.00008692 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00008683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90299 0.00122 0.00000 0.00208 0.00208 2.90508 R2 2.90293 0.00144 0.00000 0.00245 0.00245 2.90538 R3 2.10740 -0.01259 0.00000 -0.01986 -0.01986 2.08754 R4 2.10737 -0.02001 0.00000 -0.03157 -0.03157 2.07580 R5 2.58069 0.10771 0.00000 0.11672 0.11672 2.69741 R6 2.28951 0.01889 0.00000 0.01169 0.01169 2.30120 R7 2.54668 0.05929 0.00000 0.06079 0.06081 2.60749 R8 2.54501 0.06149 0.00000 0.06293 0.06295 2.60796 R9 2.53746 0.04921 0.00000 0.04952 0.04952 2.58697 R10 2.08617 -0.01433 0.00000 -0.02200 -0.02200 2.06417 R11 2.53386 0.05651 0.00000 0.05641 0.05639 2.59025 R12 2.08660 -0.01212 0.00000 -0.01861 -0.01861 2.06799 R13 2.53408 0.05299 0.00000 0.05297 0.05295 2.58703 R14 2.08610 -0.01164 0.00000 -0.01787 -0.01787 2.06822 R15 2.53810 0.05156 0.00000 0.05206 0.05206 2.59016 R16 2.08668 -0.01198 0.00000 -0.01841 -0.01841 2.06827 R17 2.08214 -0.01264 0.00000 -0.01930 -0.01930 2.06283 R18 2.58070 0.11704 0.00000 0.12683 0.12683 2.70753 R19 2.28956 0.02000 0.00000 0.01238 0.01238 2.30193 R20 2.54502 0.06660 0.00000 0.06839 0.06844 2.61346 R21 2.54665 0.06119 0.00000 0.06289 0.06293 2.60958 R22 2.53811 0.05217 0.00000 0.05277 0.05278 2.59089 R23 2.08209 -0.01579 0.00000 -0.02411 -0.02411 2.05798 R24 2.53410 0.05110 0.00000 0.05093 0.05088 2.58498 R25 2.08670 -0.01197 0.00000 -0.01840 -0.01840 2.06831 R26 2.53385 0.05506 0.00000 0.05472 0.05467 2.58853 R27 2.08611 -0.01165 0.00000 -0.01788 -0.01788 2.06823 R28 2.53746 0.04850 0.00000 0.04870 0.04870 2.58616 R29 2.08656 -0.01208 0.00000 -0.01855 -0.01855 2.06801 R30 2.08612 -0.01440 0.00000 -0.02211 -0.02211 2.06402 A1 2.09043 -0.02549 0.00000 -0.04983 -0.04960 2.04082 A2 1.85220 0.01053 0.00000 0.01994 0.01975 1.87195 A3 1.85969 0.00172 0.00000 0.00239 0.00299 1.86268 A4 1.85900 0.00272 0.00000 0.00047 0.00039 1.85939 A5 1.85288 0.01907 0.00000 0.05147 0.05168 1.90455 A6 1.95121 -0.00959 0.00000 -0.02769 -0.02783 1.92338 A7 2.10572 -0.00965 0.00000 -0.01818 -0.01818 2.08754 A8 2.07663 -0.00032 0.00000 -0.00059 -0.00060 2.07603 A9 2.10083 0.00997 0.00000 0.01879 0.01878 2.11962 A10 2.08049 0.00111 0.00000 0.00192 0.00190 2.08239 A11 2.12789 0.00581 0.00000 0.01077 0.01075 2.13864 A12 2.07480 -0.00691 0.00000 -0.01269 -0.01265 2.06216 A13 2.10462 0.00277 0.00000 0.00558 0.00560 2.11022 A14 2.13388 -0.01009 0.00000 -0.02460 -0.02461 2.10926 A15 2.04469 0.00732 0.00000 0.01902 0.01901 2.06370 A16 2.09786 0.00090 0.00000 0.00121 0.00119 2.09905 A17 2.09579 -0.00147 0.00000 -0.00315 -0.00313 2.09266 A18 2.08953 0.00056 0.00000 0.00194 0.00195 2.09148 A19 2.08656 0.00035 0.00000 -0.00003 -0.00007 2.08649 A20 2.09812 0.00012 0.00000 0.00075 0.00077 2.09889 A21 2.09850 -0.00047 0.00000 -0.00072 -0.00070 2.09780 A22 2.10089 -0.00130 0.00000 -0.00295 -0.00296 2.09792 A23 2.08731 0.00145 0.00000 0.00348 0.00349 2.09080 A24 2.09499 -0.00015 0.00000 -0.00054 -0.00053 2.09446 A25 2.10164 0.00419 0.00000 0.00887 0.00889 2.11053 A26 2.14728 -0.00762 0.00000 -0.01828 -0.01829 2.12898 A27 2.03427 0.00343 0.00000 0.00941 0.00940 2.04367 A28 2.10565 0.02007 0.00000 0.03781 0.03780 2.14345 A29 2.07670 -0.01888 0.00000 -0.03556 -0.03558 2.04112 A30 2.10084 -0.00118 0.00000 -0.00222 -0.00224 2.09860 A31 2.12795 0.02564 0.00000 0.04784 0.04779 2.17575 A32 2.08035 -0.01259 0.00000 -0.02418 -0.02423 2.05612 A33 2.07489 -0.01304 0.00000 -0.02366 -0.02357 2.05132 A34 2.10165 0.00576 0.00000 0.01261 0.01266 2.11431 A35 2.14734 -0.00337 0.00000 -0.00753 -0.00755 2.13979 A36 2.03419 -0.00239 0.00000 -0.00508 -0.00511 2.02909 A37 2.10085 -0.00000 0.00000 -0.00057 -0.00061 2.10024 A38 2.09501 -0.00076 0.00000 -0.00164 -0.00161 2.09339 A39 2.08733 0.00077 0.00000 0.00220 0.00222 2.08956 A40 2.08653 -0.00048 0.00000 -0.00269 -0.00279 2.08374 A41 2.09846 -0.00007 0.00000 0.00056 0.00060 2.09906 A42 2.09820 0.00056 0.00000 0.00214 0.00218 2.10038 A43 2.09798 0.00125 0.00000 0.00107 0.00102 2.09900 A44 2.08950 0.00034 0.00000 0.00189 0.00192 2.09142 A45 2.09570 -0.00159 0.00000 -0.00296 -0.00293 2.09277 A46 2.10448 0.00652 0.00000 0.01324 0.01328 2.11777 A47 2.13393 -0.01210 0.00000 -0.02877 -0.02879 2.10514 A48 2.04477 0.00558 0.00000 0.01553 0.01551 2.06028 D1 3.12185 0.00526 0.00000 0.02072 0.02084 -3.14050 D2 -0.02283 0.00607 0.00000 0.02514 0.02524 0.00241 D3 -1.05973 0.00055 0.00000 0.00451 0.00447 -1.05526 D4 2.07879 0.00136 0.00000 0.00894 0.00887 2.08766 D5 1.02217 -0.00439 0.00000 -0.01629 -0.01633 1.00584 D6 -2.12251 -0.00357 0.00000 -0.01186 -0.01193 -2.13444 D7 -2.09125 -0.00016 0.00000 -0.00307 -0.00267 -2.09392 D8 1.04720 0.00173 0.00000 0.00719 0.00751 1.05471 D9 2.09373 0.00075 0.00000 0.00361 0.00360 2.09733 D10 -1.05101 0.00263 0.00000 0.01387 0.01378 -1.03723 D11 0.01184 0.00089 0.00000 0.00953 0.00925 0.02109 D12 -3.13290 0.00278 0.00000 0.01978 0.01943 -3.11347 D13 -3.13911 0.00046 0.00000 0.00250 0.00252 -3.13660 D14 0.00314 0.00053 0.00000 0.00285 0.00287 0.00601 D15 0.00560 -0.00035 0.00000 -0.00194 -0.00196 0.00364 D16 -3.13533 -0.00028 0.00000 -0.00160 -0.00161 -3.13694 D17 3.14152 0.00006 0.00000 0.00028 0.00027 -3.14139 D18 0.00029 0.00000 0.00000 0.00003 0.00003 0.00032 D19 -0.00071 -0.00001 0.00000 -0.00005 -0.00005 -0.00076 D20 3.14124 -0.00006 0.00000 -0.00030 -0.00029 3.14095 D21 -3.14152 -0.00008 0.00000 -0.00041 -0.00041 3.14126 D22 0.00109 -0.00002 0.00000 -0.00011 -0.00011 0.00098 D23 0.00073 -0.00001 0.00000 -0.00007 -0.00007 0.00066 D24 -3.13984 0.00005 0.00000 0.00023 0.00023 -3.13961 D25 0.00016 0.00002 0.00000 0.00009 0.00009 0.00024 D26 -3.14138 -0.00002 0.00000 -0.00011 -0.00011 -3.14149 D27 3.14141 0.00006 0.00000 0.00031 0.00031 -3.14146 D28 -0.00013 0.00002 0.00000 0.00012 0.00012 -0.00001 D29 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D30 -3.14158 -0.00002 0.00000 -0.00009 -0.00009 3.14151 D31 -3.14127 0.00004 0.00000 0.00020 0.00020 -3.14107 D32 -0.00005 0.00002 0.00000 0.00010 0.00010 0.00006 D33 -0.00036 -0.00003 0.00000 -0.00012 -0.00012 -0.00048 D34 3.14087 -0.00003 0.00000 -0.00015 -0.00016 3.14072 D35 -3.14158 -0.00001 0.00000 -0.00003 -0.00003 3.14158 D36 -0.00035 -0.00001 0.00000 -0.00006 -0.00006 -0.00041 D37 -0.00020 0.00003 0.00000 0.00015 0.00015 -0.00005 D38 3.14043 -0.00003 0.00000 -0.00015 -0.00015 3.14029 D39 -3.14143 0.00004 0.00000 0.00018 0.00018 -3.14125 D40 -0.00080 -0.00002 0.00000 -0.00011 -0.00012 -0.00091 D41 0.00476 0.00134 0.00000 0.00713 0.00719 0.01195 D42 -3.13733 0.00115 0.00000 0.00623 0.00628 -3.13104 D43 -3.13364 -0.00054 0.00000 -0.00321 -0.00326 -3.13690 D44 0.00745 -0.00073 0.00000 -0.00411 -0.00417 0.00329 D45 3.14117 -0.00021 0.00000 -0.00100 -0.00101 3.14016 D46 0.00115 -0.00015 0.00000 -0.00073 -0.00074 0.00041 D47 0.00007 -0.00002 0.00000 -0.00011 -0.00011 -0.00004 D48 -3.13995 0.00003 0.00000 0.00016 0.00016 -3.13978 D49 3.14157 0.00019 0.00000 0.00092 0.00090 -3.14071 D50 0.00049 0.00004 0.00000 0.00021 0.00020 0.00069 D51 -0.00050 0.00002 0.00000 0.00008 0.00008 -0.00042 D52 -3.14158 -0.00013 0.00000 -0.00063 -0.00062 3.14099 D53 0.00033 0.00004 0.00000 0.00021 0.00021 0.00054 D54 -3.14073 0.00003 0.00000 0.00015 0.00015 -3.14058 D55 3.14044 -0.00001 0.00000 -0.00005 -0.00005 3.14039 D56 -0.00062 -0.00002 0.00000 -0.00010 -0.00010 -0.00072 D57 -0.00029 -0.00006 0.00000 -0.00028 -0.00028 -0.00057 D58 -3.14143 -0.00002 0.00000 -0.00010 -0.00010 -3.14153 D59 3.14077 -0.00005 0.00000 -0.00023 -0.00023 3.14054 D60 -0.00036 -0.00001 0.00000 -0.00005 -0.00005 -0.00041 D61 -0.00014 0.00005 0.00000 0.00026 0.00026 0.00012 D62 -3.14143 0.00009 0.00000 0.00044 0.00044 -3.14099 D63 3.14099 0.00002 0.00000 0.00007 0.00008 3.14107 D64 -0.00029 0.00005 0.00000 0.00026 0.00026 -0.00003 D65 0.00054 -0.00003 0.00000 -0.00015 -0.00016 0.00039 D66 -3.14154 0.00010 0.00000 0.00051 0.00051 -3.14102 D67 -3.14135 -0.00007 0.00000 -0.00034 -0.00034 3.14149 D68 -0.00025 0.00007 0.00000 0.00033 0.00033 0.00008 Item Value Threshold Converged? Maximum Force 0.117042 0.000450 NO RMS Force 0.021813 0.000300 NO Maximum Displacement 0.425496 0.001800 NO RMS Displacement 0.134183 0.001200 NO Predicted change in Energy=-5.614131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072916 -0.020476 -0.010776 2 6 0 0.011788 -0.024088 1.525305 3 6 0 1.222931 0.020583 2.279379 4 6 0 1.161201 0.011069 3.657788 5 6 0 2.302194 0.053166 4.413060 6 6 0 3.530421 0.106005 3.806851 7 6 0 3.608810 0.116878 2.440144 8 6 0 2.466621 0.074628 1.683628 9 1 0 2.588034 0.086939 0.598867 10 1 0 4.587399 0.159839 1.951869 11 1 0 4.442522 0.139731 4.410811 12 1 0 2.234063 0.044752 5.505238 13 1 0 0.200099 -0.030382 4.175195 14 8 0 -1.075606 -0.066658 2.071801 15 6 0 -1.268138 -0.068513 -0.761141 16 6 0 -1.614048 -1.124094 -1.666076 17 6 0 -0.806003 -2.208575 -1.955237 18 6 0 -1.210936 -3.180261 -2.833645 19 6 0 -2.431362 -3.093467 -3.445377 20 6 0 -3.246065 -2.026810 -3.171840 21 6 0 -2.841844 -1.057312 -2.294589 22 1 0 -3.520335 -0.223173 -2.102680 23 1 0 -4.224140 -1.950459 -3.656742 24 1 0 -2.753528 -3.869793 -4.146351 25 1 0 -0.556002 -4.030716 -3.047470 26 1 0 0.176594 -2.344544 -1.505778 27 8 0 -2.045268 0.848143 -0.562005 28 1 0 0.570948 0.916912 -0.316684 29 1 0 0.681095 -0.886621 -0.304947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537301 0.000000 3 C 2.563011 1.427407 0.000000 4 C 3.826711 2.422781 1.379823 0.000000 5 C 4.954334 3.686605 2.391332 1.368968 0.000000 6 C 5.152147 4.195612 2.768570 2.375802 1.370701 7 C 4.304465 3.714212 2.393227 2.735807 2.367214 8 C 2.934258 2.461913 1.380074 2.367587 2.734465 9 H 2.590177 2.740010 2.166108 3.376181 3.825037 10 H 4.925956 4.599131 3.383238 3.830290 3.360208 11 H 6.218485 5.290028 3.863026 3.369075 2.142079 12 H 5.924628 4.558850 3.380701 2.136642 1.094333 13 H 4.187914 2.656580 2.154739 1.092311 2.117159 14 O 2.378731 1.217742 2.309539 2.743119 4.111616 15 C 1.537459 2.620691 3.931682 5.043307 6.287641 16 C 2.608417 3.746768 4.992530 6.110166 7.326581 17 C 3.056338 4.189862 5.197854 6.348445 7.438519 18 C 4.427313 5.518779 6.504777 7.612511 8.678241 19 C 5.245109 6.332278 7.471545 8.543980 9.698602 20 C 5.003332 6.057035 7.340267 8.379782 9.624977 21 C 3.845342 4.878766 6.213327 7.252351 8.525658 22 H 4.162764 5.067327 6.462231 7.426617 8.742601 23 H 5.956727 6.964740 8.294162 9.292569 10.570206 24 H 6.317358 7.389459 8.499250 9.554621 10.687069 25 H 5.069425 6.106204 6.924806 8.015316 8.972563 26 H 2.765334 3.820883 4.584327 5.760276 6.730515 27 O 2.354794 3.057634 4.409018 5.365518 6.654599 28 H 1.104677 2.142676 2.822769 4.118904 5.110161 29 H 1.098464 2.131140 2.792014 4.091407 5.076490 6 7 8 9 10 6 C 0.000000 7 C 1.368997 0.000000 8 C 2.375023 1.370656 0.000000 9 H 3.343594 2.105512 1.091603 0.000000 10 H 2.135664 1.094483 2.139372 2.415241 0.000000 11 H 1.094456 2.139890 3.368376 4.239438 2.463288 12 H 2.137478 3.360049 3.828796 4.919303 4.263550 13 H 3.353404 3.827714 3.369874 4.301873 4.922170 14 O 4.925007 4.702458 3.566232 3.951630 5.668801 15 C 6.627456 5.836712 4.466073 4.091924 6.457544 16 C 7.611284 6.758647 5.413808 4.924842 7.293556 17 C 7.573871 6.649638 5.400409 4.828283 7.068497 18 C 8.796374 7.868540 6.672667 6.073624 8.226670 19 C 9.918381 9.023821 7.767480 7.187853 9.432776 20 C 9.958503 9.114772 7.786295 7.261052 9.612335 21 C 8.898688 8.087482 6.729584 6.258193 8.643351 22 H 9.205655 8.460354 7.090025 6.686307 9.073115 23 H 10.957531 10.139083 8.796978 8.286550 10.656130 24 H 10.887994 9.987733 8.763394 8.167320 10.359316 25 H 8.988494 8.041275 6.955098 6.335284 8.307148 26 H 6.743692 5.780052 4.611825 4.019538 6.138604 27 O 7.122217 6.443310 5.098856 4.836790 7.126401 28 H 5.139999 4.179564 2.881711 2.365527 4.674544 29 H 5.100083 4.136913 2.840164 2.324030 4.631145 11 12 13 14 15 11 H 0.000000 12 H 2.466593 0.000000 13 H 4.252365 2.431392 0.000000 14 O 5.996942 4.770200 2.460286 0.000000 15 C 7.707405 7.179536 5.150202 2.839478 0.000000 16 C 8.672247 8.222038 6.213516 3.921711 1.432765 17 C 8.578353 8.365296 6.583233 4.569194 2.493852 18 C 9.770675 9.581529 7.812592 5.811733 3.739187 19 C 10.928108 10.570152 8.624395 6.437305 4.208154 20 C 11.013849 10.469711 8.357074 6.004070 3.682199 21 C 9.972828 9.371055 7.222611 4.813144 2.409510 22 H 10.293900 9.542814 7.300035 4.840195 2.626031 23 H 12.023533 11.385567 9.197816 6.802807 4.545787 24 H 11.877898 11.547853 9.628765 7.479617 5.302430 25 H 9.899689 9.876371 8.291034 6.495435 4.629632 26 H 7.705569 7.687409 6.134277 4.422199 2.796794 27 O 8.205009 7.467901 5.315500 2.951955 1.218131 28 H 6.159732 6.117302 4.605634 3.063235 2.133270 29 H 6.118832 6.085837 4.586520 3.067127 2.162619 16 17 18 19 20 16 C 0.000000 17 C 1.382986 0.000000 18 C 2.398653 1.371038 0.000000 19 C 2.777110 2.375993 1.367914 0.000000 20 C 2.397018 2.732592 2.363593 1.369789 0.000000 21 C 1.380931 2.363306 2.730816 2.374603 1.368536 22 H 2.153186 3.366179 3.822565 3.350714 2.114576 23 H 3.384998 3.826931 3.356978 2.136632 1.094345 24 H 3.871568 3.369492 2.139682 1.094458 2.142161 25 H 3.387648 2.139082 1.094502 2.133949 3.356716 26 H 2.172923 1.089036 2.094491 3.335321 3.819858 27 O 2.301009 3.580558 4.699414 4.898897 4.064297 28 H 3.280362 3.788076 5.128063 5.906414 5.602410 29 H 2.678946 2.585050 3.903189 4.941646 4.994166 21 22 23 24 25 21 C 0.000000 22 H 1.092230 0.000000 23 H 2.136332 2.427749 0.000000 24 H 3.368512 4.249991 2.467035 0.000000 25 H 3.825315 4.917040 4.260742 2.462226 0.000000 26 H 3.374931 4.303928 4.914104 4.229022 2.399309 27 O 2.695763 2.386886 4.707128 5.967252 5.674391 28 H 4.410989 4.607405 6.509277 6.973596 5.762484 29 H 4.049557 4.617794 6.035530 5.954187 4.351686 26 27 28 29 26 H 0.000000 27 O 4.002578 0.000000 28 H 3.493788 2.628592 0.000000 29 H 1.955008 3.241688 1.806931 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058393 -0.142572 0.740723 2 6 0 1.181097 -0.730661 -0.129324 3 6 0 2.487531 -0.157998 -0.076635 4 6 0 3.489205 -0.686884 -0.864571 5 6 0 4.753870 -0.163362 -0.839622 6 6 0 5.045240 0.900558 -0.025989 7 6 0 4.062739 1.436401 0.762502 8 6 0 2.796378 0.912557 0.737693 9 1 0 2.052978 1.378058 1.387510 10 1 0 4.291131 2.285439 1.414318 11 1 0 6.056375 1.318941 -0.006099 12 1 0 5.535805 -0.595668 -1.471487 13 1 0 3.293688 -1.534664 -1.525015 14 8 0 0.931660 -1.678600 -0.851880 15 6 0 -1.323898 -0.807610 0.636902 16 6 0 -2.496137 -0.100044 0.214978 17 6 0 -2.520265 1.232562 -0.154112 18 6 0 -3.685410 1.838056 -0.548521 19 6 0 -4.854806 1.129212 -0.583740 20 6 0 -4.851220 -0.191910 -0.221876 21 6 0 -3.687960 -0.796191 0.171264 22 1 0 -3.726543 -1.851147 0.451523 23 1 0 -5.782544 -0.765974 -0.247925 24 1 0 -5.784260 1.613647 -0.898821 25 1 0 -3.681834 2.893723 -0.837465 26 1 0 -1.628915 1.858252 -0.151895 27 8 0 -1.394045 -1.985327 0.940062 28 1 0 0.375556 -0.239464 1.794446 29 1 0 -0.030891 0.917595 0.467413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3363963 0.2017337 0.1871643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1053.9732845445 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.09D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 7.48D-07 NBFU= 529 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999929 0.011029 -0.003415 -0.003094 Ang= 1.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.466814685 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0031 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 0.007615884 -0.008393022 -0.010295260 2 6 -0.053282571 -0.000119957 -0.022651761 3 6 0.019529118 0.000898934 0.005963518 4 6 -0.019750032 -0.001031922 0.021009055 5 6 -0.003071679 -0.000286774 0.025413751 6 6 0.023030611 0.000857012 0.014688071 7 6 0.024211449 0.001101557 -0.012156202 8 6 0.008932006 0.000541935 -0.024631146 9 1 -0.004286883 -0.000192321 0.005615253 10 1 -0.006446299 -0.000253491 0.002393040 11 1 -0.005470316 -0.000211265 -0.003695137 12 1 -0.000233252 0.000055933 -0.006797473 13 1 0.003239031 0.000239495 -0.008151759 14 8 0.002336535 -0.002149537 0.002850825 15 6 0.006608152 0.035960553 0.038787206 16 6 0.000672303 -0.016809369 -0.010827925 17 6 0.022411420 -0.005697518 0.008642978 18 6 0.016368556 -0.021008338 -0.005092238 19 6 -0.007616926 -0.020084792 -0.017758608 20 6 -0.023266983 0.003527873 -0.010358389 21 6 -0.023942533 0.016970014 -0.002138003 22 1 0.008062094 -0.003178719 0.002442264 23 1 0.005867538 0.000152060 0.003389691 24 1 0.002043515 0.004628414 0.004213143 25 1 -0.003451815 0.005665190 0.001954087 26 1 -0.004325264 0.004230361 0.000472783 27 8 0.000253364 0.003780290 -0.002217860 28 1 -0.000458918 -0.008196613 -0.001023942 29 1 0.004421893 0.009004017 -0.000039963 ------------------------------------------------------------------- Cartesian Forces: Max 0.053282571 RMS 0.013251176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044106828 RMS 0.008348688 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.12D-02 DEPred=-5.61D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1207D-01 Trust test= 9.13D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00288 0.01217 0.01224 0.02543 Eigenvalues --- 0.02543 0.02713 0.02714 0.02795 0.02795 Eigenvalues --- 0.02812 0.02812 0.02817 0.02817 0.02838 Eigenvalues --- 0.02838 0.02854 0.02854 0.02858 0.02858 Eigenvalues --- 0.02864 0.02864 0.02870 0.02870 0.04333 Eigenvalues --- 0.06229 0.10400 0.13566 0.15823 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.21848 0.22000 Eigenvalues --- 0.22000 0.22001 0.22006 0.23472 0.23634 Eigenvalues --- 0.24770 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26282 0.28808 0.28860 0.32020 0.32221 Eigenvalues --- 0.33149 0.33218 0.33222 0.33225 0.33244 Eigenvalues --- 0.33250 0.33253 0.33271 0.33474 0.33689 Eigenvalues --- 0.49789 0.50027 0.50055 0.50308 0.51643 Eigenvalues --- 0.53492 0.55674 0.55811 0.56370 0.56499 Eigenvalues --- 0.56551 0.56914 0.56919 0.62240 0.99210 Eigenvalues --- 1.00280 RFO step: Lambda=-1.58649401D-02 EMin= 2.87093772D-03 Quartic linear search produced a step of 0.72275. Iteration 1 RMS(Cart)= 0.11778707 RMS(Int)= 0.00383698 Iteration 2 RMS(Cart)= 0.00748576 RMS(Int)= 0.00033189 Iteration 3 RMS(Cart)= 0.00001927 RMS(Int)= 0.00033168 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90508 0.00030 0.00151 -0.00028 0.00122 2.90630 R2 2.90538 -0.00560 0.00177 -0.03382 -0.03205 2.87332 R3 2.08754 -0.00688 -0.01435 -0.01630 -0.03065 2.05688 R4 2.07580 -0.00464 -0.02282 0.00616 -0.01666 2.05914 R5 2.69741 0.04411 0.08436 0.03284 0.11720 2.81461 R6 2.30120 -0.00073 0.00845 -0.01202 -0.00357 2.29763 R7 2.60749 0.02094 0.04395 0.00602 0.04998 2.65747 R8 2.60796 0.02133 0.04550 0.00510 0.05061 2.65858 R9 2.58697 0.01826 0.03579 0.00767 0.04345 2.63042 R10 2.06417 -0.00672 -0.01590 -0.01232 -0.02823 2.03594 R11 2.59025 0.02245 0.04076 0.01341 0.05416 2.64441 R12 2.06799 -0.00677 -0.01345 -0.01579 -0.02924 2.03875 R13 2.58703 0.02160 0.03827 0.01427 0.05253 2.63956 R14 2.06822 -0.00660 -0.01292 -0.01564 -0.02856 2.03966 R15 2.59016 0.01941 0.03763 0.00898 0.04662 2.63678 R16 2.06827 -0.00684 -0.01331 -0.01633 -0.02964 2.03863 R17 2.06283 -0.00606 -0.01395 -0.01142 -0.02537 2.03746 R18 2.70753 0.04084 0.09167 0.01296 0.10462 2.81216 R19 2.30193 0.00232 0.00895 -0.00746 0.00149 2.30342 R20 2.61346 0.01844 0.04947 -0.00903 0.04045 2.65392 R21 2.60958 0.02170 0.04549 0.00621 0.05172 2.66130 R22 2.59089 0.01926 0.03815 0.00761 0.04574 2.63663 R23 2.05798 -0.00424 -0.01743 0.00203 -0.01540 2.04258 R24 2.58498 0.02216 0.03678 0.01795 0.05470 2.63968 R25 2.06831 -0.00685 -0.01330 -0.01639 -0.02968 2.03862 R26 2.58853 0.02332 0.03951 0.01792 0.05741 2.64594 R27 2.06823 -0.00658 -0.01292 -0.01553 -0.02845 2.03977 R28 2.58616 0.01809 0.03520 0.00815 0.04336 2.62952 R29 2.06801 -0.00674 -0.01341 -0.01567 -0.02908 2.03893 R30 2.06402 -0.00701 -0.01598 -0.01363 -0.02961 2.03441 A1 2.04082 -0.01438 -0.03585 -0.04598 -0.08106 1.95977 A2 1.87195 0.00650 0.01427 0.02422 0.03725 1.90920 A3 1.86268 0.00277 0.00216 0.02815 0.03198 1.89466 A4 1.85939 0.00144 0.00028 -0.01251 -0.01211 1.84728 A5 1.90455 0.00925 0.03735 0.05573 0.09438 1.99893 A6 1.92338 -0.00586 -0.02012 -0.05457 -0.07456 1.84882 A7 2.08754 -0.00712 -0.01314 -0.02856 -0.04200 2.04554 A8 2.07603 0.00765 -0.00043 0.04991 0.04915 2.12518 A9 2.11962 -0.00054 0.01358 -0.02140 -0.00810 2.11152 A10 2.08239 -0.00278 0.00137 -0.01925 -0.01789 2.06450 A11 2.13864 0.00223 0.00777 0.00466 0.01242 2.15106 A12 2.06216 0.00055 -0.00914 0.01459 0.00547 2.06762 A13 2.11022 -0.00001 0.00405 -0.00638 -0.00233 2.10789 A14 2.10926 -0.00582 -0.01779 -0.03229 -0.05008 2.05918 A15 2.06370 0.00583 0.01374 0.03867 0.05241 2.11611 A16 2.09905 -0.00027 0.00086 -0.00287 -0.00203 2.09701 A17 2.09266 -0.00054 -0.00227 -0.00269 -0.00494 2.08772 A18 2.09148 0.00081 0.00141 0.00556 0.00698 2.09846 A19 2.08649 0.00044 -0.00005 0.00449 0.00442 2.09091 A20 2.09889 -0.00016 0.00056 -0.00235 -0.00178 2.09711 A21 2.09780 -0.00028 -0.00051 -0.00214 -0.00264 2.09517 A22 2.09792 -0.00079 -0.00214 -0.00187 -0.00402 2.09391 A23 2.09080 0.00116 0.00252 0.00640 0.00893 2.09973 A24 2.09446 -0.00037 -0.00038 -0.00453 -0.00491 2.08955 A25 2.11053 0.00010 0.00643 -0.00795 -0.00150 2.10903 A26 2.12898 -0.00380 -0.01322 -0.01910 -0.03233 2.09666 A27 2.04367 0.00370 0.00679 0.02704 0.03383 2.07750 A28 2.14345 -0.00939 0.02732 -0.09674 -0.07035 2.07310 A29 2.04112 0.00430 -0.02571 0.06152 0.03489 2.07600 A30 2.09860 0.00509 -0.00162 0.03479 0.03223 2.13083 A31 2.17575 -0.00392 0.03454 -0.06983 -0.03531 2.14043 A32 2.05612 0.00202 -0.01751 0.03715 0.01961 2.07573 A33 2.05132 0.00191 -0.01703 0.03268 0.01570 2.06702 A34 2.11431 0.00004 0.00915 -0.01335 -0.00419 2.11012 A35 2.13979 -0.00449 -0.00546 -0.03572 -0.04119 2.09860 A36 2.02909 0.00445 -0.00369 0.04908 0.04538 2.07447 A37 2.10024 -0.00092 -0.00044 -0.00509 -0.00557 2.09467 A38 2.09339 -0.00053 -0.00117 -0.00523 -0.00638 2.08701 A39 2.08956 0.00145 0.00161 0.01032 0.01194 2.10150 A40 2.08374 0.00035 -0.00201 0.00802 0.00595 2.08969 A41 2.09906 -0.00029 0.00044 -0.00436 -0.00389 2.09517 A42 2.10038 -0.00006 0.00158 -0.00366 -0.00206 2.09832 A43 2.09900 -0.00053 0.00073 -0.00277 -0.00205 2.09695 A44 2.09142 0.00104 0.00139 0.00664 0.00803 2.09945 A45 2.09277 -0.00052 -0.00212 -0.00387 -0.00598 2.08679 A46 2.11777 -0.00086 0.00960 -0.01948 -0.00984 2.10792 A47 2.10514 -0.00540 -0.02081 -0.02552 -0.04635 2.05879 A48 2.06028 0.00626 0.01121 0.04500 0.05619 2.11647 D1 -3.14050 0.00286 0.01506 0.08511 0.10011 -3.04039 D2 0.00241 0.00363 0.01824 0.12621 0.14498 0.14739 D3 -1.05526 0.00041 0.00323 0.05771 0.06027 -0.99499 D4 2.08766 0.00118 0.00641 0.09882 0.10514 2.19279 D5 1.00584 -0.00170 -0.01180 0.02094 0.00899 1.01483 D6 -2.13444 -0.00093 -0.00862 0.06204 0.05386 -2.08058 D7 -2.09392 0.00061 -0.00193 0.06704 0.06641 -2.02751 D8 1.05471 0.00198 0.00543 0.13749 0.14411 1.19882 D9 2.09733 0.00026 0.00260 0.07444 0.07634 2.17366 D10 -1.03723 0.00163 0.00996 0.14489 0.15403 -0.88320 D11 0.02109 0.00148 0.00668 0.11647 0.12274 0.14382 D12 -3.11347 0.00285 0.01404 0.18692 0.20043 -2.91304 D13 -3.13660 0.00045 0.00182 0.02313 0.02451 -3.11208 D14 0.00601 0.00050 0.00207 0.02492 0.02654 0.03255 D15 0.00364 -0.00033 -0.00142 -0.01897 -0.01994 -0.01629 D16 -3.13694 -0.00028 -0.00116 -0.01718 -0.01791 3.12834 D17 -3.14139 0.00005 0.00020 0.00160 0.00177 -3.13962 D18 0.00032 0.00000 0.00002 0.00015 0.00020 0.00052 D19 -0.00076 -0.00000 -0.00004 -0.00011 -0.00016 -0.00092 D20 3.14095 -0.00005 -0.00021 -0.00156 -0.00173 3.13922 D21 3.14126 -0.00007 -0.00029 -0.00211 -0.00240 3.13886 D22 0.00098 -0.00003 -0.00008 -0.00086 -0.00097 0.00001 D23 0.00066 -0.00001 -0.00005 -0.00032 -0.00036 0.00031 D24 -3.13961 0.00003 0.00017 0.00093 0.00108 -3.13854 D25 0.00024 0.00001 0.00006 0.00026 0.00032 0.00056 D26 -3.14149 -0.00002 -0.00008 -0.00073 -0.00081 3.14089 D27 -3.14146 0.00005 0.00023 0.00167 0.00193 -3.13953 D28 -0.00001 0.00002 0.00009 0.00068 0.00080 0.00079 D29 0.00039 0.00000 0.00000 0.00002 0.00003 0.00042 D30 3.14151 -0.00001 -0.00007 -0.00039 -0.00046 3.14105 D31 -3.14107 0.00003 0.00014 0.00101 0.00117 -3.13990 D32 0.00006 0.00002 0.00007 0.00060 0.00068 0.00073 D33 -0.00048 -0.00002 -0.00009 -0.00045 -0.00054 -0.00102 D34 3.14072 -0.00002 -0.00011 -0.00069 -0.00082 3.13990 D35 3.14158 -0.00000 -0.00002 -0.00004 -0.00005 3.14153 D36 -0.00041 -0.00001 -0.00004 -0.00028 -0.00033 -0.00074 D37 -0.00005 0.00002 0.00011 0.00061 0.00071 0.00065 D38 3.14029 -0.00002 -0.00011 -0.00062 -0.00076 3.13953 D39 -3.14125 0.00003 0.00013 0.00085 0.00098 -3.14027 D40 -0.00091 -0.00001 -0.00008 -0.00037 -0.00048 -0.00139 D41 0.01195 0.00088 0.00519 0.04082 0.04605 0.05800 D42 -3.13104 0.00081 0.00454 0.03934 0.04394 -3.08710 D43 -3.13690 -0.00054 -0.00236 -0.03179 -0.03421 3.11207 D44 0.00329 -0.00061 -0.00301 -0.03327 -0.03632 -0.03303 D45 3.14016 -0.00007 -0.00073 -0.00176 -0.00243 3.13773 D46 0.00041 -0.00005 -0.00053 -0.00102 -0.00154 -0.00113 D47 -0.00004 -0.00001 -0.00008 -0.00028 -0.00034 -0.00038 D48 -3.13978 0.00001 0.00012 0.00046 0.00055 -3.13923 D49 -3.14071 0.00008 0.00065 0.00200 0.00264 -3.13808 D50 0.00069 -0.00002 0.00015 -0.00115 -0.00089 -0.00020 D51 -0.00042 0.00002 0.00006 0.00054 0.00058 0.00016 D52 3.14099 -0.00009 -0.00045 -0.00260 -0.00295 3.13803 D53 0.00054 0.00001 0.00015 0.00021 0.00035 0.00089 D54 -3.14058 0.00002 0.00011 0.00049 0.00059 -3.13999 D55 3.14039 -0.00002 -0.00004 -0.00057 -0.00061 3.13978 D56 -0.00072 -0.00001 -0.00008 -0.00029 -0.00037 -0.00110 D57 -0.00057 -0.00002 -0.00020 -0.00038 -0.00059 -0.00117 D58 -3.14153 -0.00000 -0.00007 0.00010 0.00004 -3.14148 D59 3.14054 -0.00003 -0.00016 -0.00066 -0.00084 3.13970 D60 -0.00041 -0.00001 -0.00003 -0.00018 -0.00020 -0.00061 D61 0.00012 0.00002 0.00019 0.00063 0.00083 0.00095 D62 -3.14099 0.00005 0.00032 0.00152 0.00189 -3.13909 D63 3.14107 0.00001 0.00005 0.00014 0.00019 3.14126 D64 -0.00003 0.00003 0.00019 0.00104 0.00125 0.00122 D65 0.00039 -0.00002 -0.00011 -0.00073 -0.00084 -0.00045 D66 -3.14102 0.00008 0.00037 0.00235 0.00282 -3.13820 D67 3.14149 -0.00005 -0.00025 -0.00162 -0.00188 3.13961 D68 0.00008 0.00005 0.00024 0.00145 0.00178 0.00186 Item Value Threshold Converged? Maximum Force 0.044107 0.000450 NO RMS Force 0.008349 0.000300 NO Maximum Displacement 0.434632 0.001800 NO RMS Displacement 0.118758 0.001200 NO Predicted change in Energy=-1.393997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102316 -0.010407 -0.080272 2 6 0 -0.022726 -0.092684 1.450375 3 6 0 1.236891 -0.015887 2.241487 4 6 0 1.152590 -0.125133 3.640971 5 6 0 2.296828 -0.058092 4.430768 6 6 0 3.551273 0.120543 3.836915 7 6 0 3.652370 0.232025 2.448253 8 6 0 2.504385 0.163872 1.658054 9 1 0 2.599741 0.253652 0.587861 10 1 0 4.615150 0.371481 1.981976 11 1 0 4.438535 0.173040 4.449280 12 1 0 2.210497 -0.143457 5.502776 13 1 0 0.177912 -0.260379 4.079659 14 8 0 -1.095542 -0.262670 1.996703 15 6 0 -1.252974 0.042224 -0.767536 16 6 0 -1.643904 -1.076690 -1.667386 17 6 0 -0.840789 -2.213316 -1.855554 18 6 0 -1.245118 -3.243719 -2.704963 19 6 0 -2.462998 -3.153047 -3.383023 20 6 0 -3.274560 -2.026019 -3.205120 21 6 0 -2.869251 -0.999824 -2.357261 22 1 0 -3.480401 -0.126752 -2.204854 23 1 0 -4.218077 -1.947669 -3.722598 24 1 0 -2.776299 -3.949972 -4.040183 25 1 0 -0.612110 -4.107894 -2.832634 26 1 0 0.104312 -2.303680 -1.338895 27 8 0 -1.943482 1.037885 -0.634786 28 1 0 0.609451 0.913486 -0.352251 29 1 0 0.750343 -0.818213 -0.419166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537948 0.000000 3 C 2.584154 1.489427 0.000000 4 C 3.868318 2.486188 1.406270 0.000000 5 C 5.016736 3.776807 2.432735 1.391961 0.000000 6 C 5.220806 4.302850 2.814316 2.419180 1.399359 7 C 4.365214 3.821980 2.436956 2.792675 2.419097 8 C 2.970199 2.548576 1.406857 2.417195 2.789318 9 H 2.598704 2.782303 2.159743 3.399883 3.867413 10 H 4.976382 4.691262 3.410283 3.871460 3.399372 11 H 6.273220 5.382091 3.893658 3.397014 2.154223 12 H 5.969300 4.627290 3.405905 2.141453 1.078860 13 H 4.168120 2.642255 2.135437 1.077375 2.157314 14 O 2.410876 1.215855 2.358191 2.788661 4.180275 15 C 1.520497 2.539850 3.906024 5.024906 6.295516 16 C 2.589435 3.649235 4.970268 6.074906 7.331739 17 C 2.982261 4.011917 5.092268 6.208531 7.348978 18 C 4.377086 5.356314 6.406764 7.466288 8.579759 19 C 5.231175 6.219524 7.427386 8.460333 9.658676 20 C 5.023013 5.998820 7.352506 8.371499 9.655045 21 C 3.872188 4.839803 6.243158 7.274550 8.582108 22 H 4.166923 5.031637 6.483447 7.459107 8.798441 23 H 5.973719 6.913869 8.310161 9.294507 10.606219 24 H 6.283907 7.253072 8.428647 9.437462 10.613216 25 H 4.987514 5.900292 6.775694 7.802827 8.810212 26 H 2.615958 3.561554 4.397256 5.535703 6.568014 27 O 2.364675 3.052111 4.415671 5.405586 6.696359 28 H 1.088457 2.159047 2.825755 4.161676 5.164153 29 H 1.089651 2.149235 2.821264 4.138463 5.146967 6 7 8 9 10 6 C 0.000000 7 C 1.396793 0.000000 8 C 2.417704 1.395324 0.000000 9 H 3.388139 2.137652 1.078177 0.000000 10 H 2.153044 1.078799 2.145543 2.453429 0.000000 11 H 1.079343 2.150731 3.395875 4.277642 2.481564 12 H 2.154639 3.398543 3.868166 4.946271 4.294595 13 H 3.403468 3.869859 3.384766 4.280437 4.948596 14 O 5.012597 4.794923 3.640892 3.988300 5.745812 15 C 6.654915 5.868537 4.473928 4.089647 6.488691 16 C 7.662935 6.833867 5.459473 4.986428 7.388558 17 C 7.559188 6.685127 5.402467 4.888093 7.153676 18 C 8.781788 7.913395 6.686281 6.152823 8.329454 19 C 9.950646 9.102759 7.815964 7.280443 9.555401 20 C 10.039422 9.221809 7.863987 7.354660 9.741740 21 C 8.991450 8.194020 6.808297 6.336783 8.759322 22 H 9.274081 8.523881 7.129108 6.701648 9.127745 23 H 11.035695 10.235937 8.865750 8.361131 10.767847 24 H 10.892931 10.045729 8.790861 8.245668 10.467801 25 H 8.927280 8.056578 6.937348 6.406158 8.400566 26 H 6.674384 5.775898 4.564084 4.059495 6.207441 27 O 7.143526 6.439573 5.079816 4.769775 7.092756 28 H 5.179980 4.191249 2.862520 2.297922 4.667763 29 H 5.180801 4.212701 2.890674 2.362894 4.702934 11 12 13 14 15 11 H 0.000000 12 H 2.484790 0.000000 13 H 4.298533 2.484016 0.000000 14 O 6.068854 4.820441 2.441392 0.000000 15 C 7.721759 7.165676 5.063033 2.785455 0.000000 16 C 8.716163 8.193811 6.083905 3.793267 1.488128 17 C 8.562528 8.230412 6.330756 4.325483 2.537941 18 C 9.755068 9.429733 7.546948 5.569083 3.814592 19 C 10.956231 10.481250 8.428141 6.258248 4.302870 20 C 11.086819 10.462186 8.252579 5.909017 3.782362 21 C 10.055265 9.397733 7.160022 4.758828 2.495084 22 H 10.347798 9.580927 7.272978 4.833126 2.656288 23 H 12.091896 11.388120 9.113006 6.730517 4.635074 24 H 11.879564 11.420409 9.395333 7.270841 5.382227 25 H 9.841834 9.652094 7.950302 6.192088 4.679617 26 H 7.643468 7.477368 5.791478 4.090426 2.769828 27 O 8.205232 7.504716 5.330271 3.055352 1.218919 28 H 6.185859 6.161316 4.604999 3.131761 2.097662 29 H 6.187658 6.136509 4.569276 3.090686 2.207939 16 17 18 19 20 16 C 0.000000 17 C 1.404393 0.000000 18 C 2.435490 1.395244 0.000000 19 C 2.815241 2.418226 1.396861 0.000000 20 C 2.434110 2.789203 2.419006 1.400170 0.000000 21 C 1.408301 2.416389 2.791733 2.419421 1.391480 22 H 2.136346 3.382797 3.868085 3.403183 2.156413 23 H 3.407179 3.868139 3.399091 2.156050 1.078956 24 H 3.894642 3.396288 2.150842 1.079401 2.155734 25 H 3.407432 2.143922 1.078794 2.154169 3.400234 26 H 2.160942 1.080888 2.137938 3.389833 3.869971 27 O 2.372222 3.643695 4.806816 5.038513 4.214961 28 H 3.281461 3.760320 5.124162 5.929774 5.644918 29 H 2.712431 2.557582 3.884560 4.955952 5.041843 21 22 23 24 25 21 C 0.000000 22 H 1.076562 0.000000 23 H 2.140534 2.482630 0.000000 24 H 3.397682 4.298977 2.487731 0.000000 25 H 3.870499 4.946785 4.296697 2.483309 0.000000 26 H 3.402821 4.282414 4.948923 4.278452 2.449430 27 O 2.824221 2.486687 4.860237 6.096641 5.751706 28 H 4.447717 4.608809 6.546028 6.979783 5.732257 29 H 4.109824 4.643920 6.072358 5.946165 4.301524 26 27 28 29 26 H 0.000000 27 O 3.981870 0.000000 28 H 3.402762 2.571530 0.000000 29 H 1.862759 3.278457 1.738709 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032031 -0.169439 0.782653 2 6 0 1.082851 -0.690686 -0.212014 3 6 0 2.461393 -0.138459 -0.097741 4 6 0 3.431506 -0.572186 -1.018804 5 6 0 4.736440 -0.091549 -0.958068 6 6 0 5.099487 0.833807 0.026879 7 6 0 4.148278 1.274011 0.950162 8 6 0 2.840476 0.791688 0.887333 9 1 0 2.119017 1.140248 1.608769 10 1 0 4.419655 1.986028 1.713833 11 1 0 6.111446 1.206183 0.074369 12 1 0 5.465895 -0.437467 -1.673732 13 1 0 3.133307 -1.286229 -1.768443 14 8 0 0.796718 -1.483030 -1.088725 15 6 0 -1.292860 -0.905361 0.660195 16 6 0 -2.497953 -0.144759 0.231521 17 6 0 -2.448630 1.211279 -0.130486 18 6 0 -3.600872 1.888225 -0.531471 19 6 0 -4.825460 1.217686 -0.575970 20 6 0 -4.890124 -0.134475 -0.218261 21 6 0 -3.739550 -0.807483 0.181059 22 1 0 -3.768044 -1.847707 0.456934 23 1 0 -5.830845 -0.661810 -0.251552 24 1 0 -5.717137 1.740913 -0.886212 25 1 0 -3.538220 2.929515 -0.806401 26 1 0 -1.510703 1.747878 -0.104536 27 8 0 -1.352236 -2.074099 1.001205 28 1 0 0.377599 -0.346882 1.799429 29 1 0 -0.039912 0.912569 0.675785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2887395 0.2001293 0.1884863 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1044.8824033969 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.03D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.46D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999349 -0.035781 -0.001907 0.004307 Ang= -4.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.480076883 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002639734 0.002605160 0.006155249 2 6 -0.004979419 -0.004059395 -0.000394913 3 6 0.010864864 0.002113748 0.007272281 4 6 0.006311357 0.000930645 -0.004121562 5 6 0.000203438 0.000549722 -0.008138257 6 6 -0.007015486 -0.000376313 -0.004935014 7 6 -0.007788554 -0.001330893 0.003801375 8 6 -0.002863391 -0.000635292 0.006551217 9 1 0.000907594 0.000404460 -0.002653780 10 1 0.002716841 0.000370392 -0.001041948 11 1 0.002240415 0.000152501 0.001620646 12 1 0.000221293 -0.000182539 0.003012870 13 1 -0.002785670 -0.000422714 0.001932251 14 8 0.005901245 0.001128847 -0.004933561 15 6 0.000483534 0.008056992 -0.004837949 16 6 -0.006026233 -0.008251071 -0.004317853 17 6 -0.004671278 -0.000083181 -0.002401503 18 6 -0.005412279 0.006627308 0.000396194 19 6 0.003156936 0.006305401 0.005689415 20 6 0.007107898 0.000312736 0.004190671 21 6 0.006050123 -0.005867760 0.000450426 22 1 -0.002690498 0.003084690 0.000303237 23 1 -0.002455585 -0.000311078 -0.001689569 24 1 -0.000915823 -0.001937852 -0.001671255 25 1 0.001359064 -0.002573110 -0.000692550 26 1 -0.000536489 -0.001936482 -0.000721620 27 8 0.003105798 -0.008589326 -0.001027290 28 1 0.001496858 0.003742590 0.001411756 29 1 -0.001346819 0.000171815 0.000791037 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864864 RMS 0.003991953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014234555 RMS 0.002884507 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.33D-02 DEPred=-1.39D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 8.4853D-01 1.6042D+00 Trust test= 9.51D-01 RLast= 5.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00288 0.01190 0.01275 0.02541 Eigenvalues --- 0.02543 0.02714 0.02714 0.02795 0.02795 Eigenvalues --- 0.02814 0.02814 0.02819 0.02819 0.02838 Eigenvalues --- 0.02838 0.02854 0.02854 0.02858 0.02858 Eigenvalues --- 0.02864 0.02864 0.02870 0.02870 0.04513 Eigenvalues --- 0.06262 0.09825 0.13122 0.15596 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16080 0.21124 0.21999 Eigenvalues --- 0.22000 0.22001 0.22007 0.23478 0.23615 Eigenvalues --- 0.24745 0.24963 0.24996 0.25000 0.25149 Eigenvalues --- 0.28570 0.28840 0.31101 0.32084 0.32585 Eigenvalues --- 0.33208 0.33218 0.33223 0.33225 0.33243 Eigenvalues --- 0.33251 0.33253 0.33419 0.33518 0.34515 Eigenvalues --- 0.44648 0.50283 0.50287 0.50461 0.51231 Eigenvalues --- 0.52568 0.55798 0.55965 0.56386 0.56481 Eigenvalues --- 0.56553 0.56919 0.56926 0.59255 0.99240 Eigenvalues --- 1.00976 RFO step: Lambda=-3.57175483D-03 EMin= 2.86192182D-03 Quartic linear search produced a step of -0.15428. Iteration 1 RMS(Cart)= 0.16710398 RMS(Int)= 0.00658592 Iteration 2 RMS(Cart)= 0.01889726 RMS(Int)= 0.00028837 Iteration 3 RMS(Cart)= 0.00018346 RMS(Int)= 0.00028373 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90630 -0.00227 -0.00019 -0.00631 -0.00650 2.89980 R2 2.87332 0.00397 0.00495 0.00475 0.00970 2.88302 R3 2.05688 0.00352 0.00473 0.00380 0.00853 2.06541 R4 2.05914 -0.00117 0.00257 -0.00491 -0.00234 2.05681 R5 2.81461 0.00438 -0.01808 0.02601 0.00793 2.82254 R6 2.29763 -0.00758 0.00055 -0.00742 -0.00687 2.29076 R7 2.65747 -0.00511 -0.00771 0.00017 -0.00754 2.64992 R8 2.65858 -0.00656 -0.00781 -0.00193 -0.00973 2.64884 R9 2.63042 -0.00564 -0.00670 -0.00134 -0.00804 2.62238 R10 2.03594 0.00336 0.00435 0.00365 0.00800 2.04395 R11 2.64441 -0.00564 -0.00836 0.00058 -0.00778 2.63663 R12 2.03875 0.00299 0.00451 0.00238 0.00689 2.04564 R13 2.63956 -0.00547 -0.00810 0.00059 -0.00751 2.63204 R14 2.03966 0.00277 0.00441 0.00193 0.00634 2.04600 R15 2.63678 -0.00537 -0.00719 -0.00048 -0.00767 2.62911 R16 2.03863 0.00292 0.00457 0.00213 0.00670 2.04533 R17 2.03746 0.00275 0.00391 0.00253 0.00645 2.04391 R18 2.81216 0.00508 -0.01614 0.02422 0.00808 2.82023 R19 2.30342 -0.00889 -0.00023 -0.00752 -0.00775 2.29567 R20 2.65392 -0.00317 -0.00624 0.00108 -0.00516 2.64876 R21 2.66130 -0.00588 -0.00798 -0.00066 -0.00864 2.65266 R22 2.63663 -0.00475 -0.00706 0.00040 -0.00666 2.62997 R23 2.04258 -0.00065 0.00238 -0.00361 -0.00123 2.04135 R24 2.63968 -0.00652 -0.00844 -0.00046 -0.00890 2.63078 R25 2.03862 0.00294 0.00458 0.00216 0.00674 2.04537 R26 2.64594 -0.00611 -0.00886 0.00040 -0.00846 2.63747 R27 2.03977 0.00271 0.00439 0.00182 0.00621 2.04598 R28 2.62952 -0.00608 -0.00669 -0.00214 -0.00883 2.62068 R29 2.03893 0.00294 0.00449 0.00227 0.00676 2.04569 R30 2.03441 0.00407 0.00457 0.00514 0.00970 2.04411 A1 1.95977 0.00173 0.01251 -0.00925 0.00317 1.96293 A2 1.90920 -0.00118 -0.00575 0.00187 -0.00373 1.90547 A3 1.89466 -0.00160 -0.00493 -0.00715 -0.01227 1.88239 A4 1.84728 0.00030 0.00187 0.00533 0.00716 1.85444 A5 1.99893 -0.00033 -0.01456 0.01211 -0.00265 1.99629 A6 1.84882 0.00105 0.01150 -0.00232 0.00912 1.85794 A7 2.04554 0.00366 0.00648 0.00489 0.01125 2.05679 A8 2.12518 -0.00381 -0.00758 -0.00224 -0.00995 2.11524 A9 2.11152 0.00018 0.00125 -0.00156 -0.00043 2.11109 A10 2.06450 -0.00100 0.00276 -0.00706 -0.00430 2.06019 A11 2.15106 -0.00049 -0.00192 0.00024 -0.00168 2.14938 A12 2.06762 0.00148 -0.00084 0.00682 0.00599 2.07361 A13 2.10789 -0.00069 0.00036 -0.00307 -0.00270 2.10519 A14 2.05918 0.00097 0.00773 -0.00414 0.00359 2.06277 A15 2.11611 -0.00029 -0.00809 0.00720 -0.00088 2.11523 A16 2.09701 -0.00036 0.00031 -0.00167 -0.00136 2.09565 A17 2.08772 0.00066 0.00076 0.00222 0.00298 2.09070 A18 2.09846 -0.00029 -0.00108 -0.00055 -0.00162 2.09683 A19 2.09091 0.00045 -0.00068 0.00257 0.00189 2.09279 A20 2.09711 -0.00029 0.00028 -0.00155 -0.00127 2.09584 A21 2.09517 -0.00017 0.00041 -0.00102 -0.00061 2.09455 A22 2.09391 0.00028 0.00062 0.00037 0.00099 2.09489 A23 2.09973 -0.00039 -0.00138 -0.00020 -0.00158 2.09815 A24 2.08955 0.00011 0.00076 -0.00017 0.00059 2.09014 A25 2.10903 -0.00116 0.00023 -0.00503 -0.00479 2.10424 A26 2.09666 0.00128 0.00499 0.00031 0.00529 2.10195 A27 2.07750 -0.00011 -0.00522 0.00472 -0.00050 2.07699 A28 2.07310 0.01423 0.01085 0.03327 0.04223 2.11534 A29 2.07600 -0.00495 -0.00538 -0.00502 -0.01230 2.06370 A30 2.13083 -0.00908 -0.00497 -0.02025 -0.02709 2.10374 A31 2.14043 0.00858 0.00545 0.01821 0.02366 2.16409 A32 2.07573 -0.00824 -0.00303 -0.02220 -0.02523 2.05050 A33 2.06702 -0.00034 -0.00242 0.00398 0.00155 2.06857 A34 2.11012 -0.00096 0.00065 -0.00415 -0.00350 2.10661 A35 2.09860 0.00247 0.00635 0.00358 0.00993 2.10853 A36 2.07447 -0.00151 -0.00700 0.00056 -0.00644 2.06802 A37 2.09467 0.00033 0.00086 0.00030 0.00116 2.09583 A38 2.08701 0.00039 0.00098 0.00097 0.00196 2.08897 A39 2.10150 -0.00072 -0.00184 -0.00127 -0.00312 2.09838 A40 2.08969 0.00050 -0.00092 0.00240 0.00148 2.09118 A41 2.09517 -0.00010 0.00060 -0.00059 0.00002 2.09519 A42 2.09832 -0.00040 0.00032 -0.00182 -0.00150 2.09682 A43 2.09695 -0.00007 0.00032 -0.00170 -0.00139 2.09555 A44 2.09945 -0.00058 -0.00124 -0.00103 -0.00227 2.09718 A45 2.08679 0.00065 0.00092 0.00274 0.00366 2.09045 A46 2.10792 0.00054 0.00152 -0.00082 0.00069 2.10861 A47 2.05879 0.00025 0.00715 -0.00579 0.00136 2.06015 A48 2.11647 -0.00079 -0.00867 0.00663 -0.00204 2.11443 D1 -3.04039 0.00052 -0.01545 0.09483 0.07938 -2.96101 D2 0.14739 -0.00016 -0.02237 0.06821 0.04582 0.19321 D3 -0.99499 0.00118 -0.00930 0.09702 0.08778 -0.90721 D4 2.19279 0.00050 -0.01622 0.07041 0.05422 2.24701 D5 1.01483 0.00092 -0.00139 0.09136 0.08996 1.10478 D6 -2.08058 0.00024 -0.00831 0.06475 0.05640 -2.02418 D7 -2.02751 0.00251 -0.01025 0.23021 0.22006 -1.80745 D8 1.19882 0.00040 -0.02223 0.12722 0.10462 1.30344 D9 2.17366 0.00280 -0.01178 0.22972 0.21829 2.39195 D10 -0.88320 0.00068 -0.02376 0.12673 0.10285 -0.78035 D11 0.14382 0.00150 -0.01894 0.22254 0.20386 0.34768 D12 -2.91304 -0.00062 -0.03092 0.11955 0.08842 -2.82462 D13 -3.11208 -0.00013 -0.00378 -0.00861 -0.01239 -3.12447 D14 0.03255 -0.00019 -0.00409 -0.00980 -0.01388 0.01867 D15 -0.01629 0.00043 0.00308 0.01776 0.02082 0.00452 D16 3.12834 0.00037 0.00276 0.01657 0.01933 -3.13552 D17 -3.13962 -0.00008 -0.00027 -0.00195 -0.00222 3.14135 D18 0.00052 -0.00006 -0.00003 -0.00163 -0.00166 -0.00114 D19 -0.00092 -0.00003 0.00002 -0.00083 -0.00080 -0.00172 D20 3.13922 -0.00001 0.00027 -0.00051 -0.00025 3.13897 D21 3.13886 0.00012 0.00037 0.00282 0.00320 -3.14113 D22 0.00001 0.00010 0.00015 0.00250 0.00265 0.00267 D23 0.00031 0.00007 0.00005 0.00166 0.00171 0.00202 D24 -3.13854 0.00005 -0.00017 0.00133 0.00117 -3.13737 D25 0.00056 -0.00000 -0.00005 -0.00005 -0.00010 0.00046 D26 3.14089 0.00000 0.00013 -0.00012 0.00001 3.14089 D27 -3.13953 -0.00003 -0.00030 -0.00036 -0.00067 -3.14020 D28 0.00079 -0.00002 -0.00012 -0.00044 -0.00056 0.00023 D29 0.00042 0.00000 -0.00000 0.00011 0.00011 0.00053 D30 3.14105 -0.00000 0.00007 -0.00016 -0.00009 3.14096 D31 -3.13990 -0.00000 -0.00018 0.00018 -0.00000 -3.13990 D32 0.00073 -0.00001 -0.00010 -0.00010 -0.00020 0.00053 D33 -0.00102 0.00003 0.00008 0.00071 0.00079 -0.00023 D34 3.13990 -0.00001 0.00013 -0.00048 -0.00035 3.13955 D35 3.14153 0.00004 0.00001 0.00098 0.00099 -3.14066 D36 -0.00074 -0.00001 0.00005 -0.00020 -0.00015 -0.00089 D37 0.00065 -0.00007 -0.00011 -0.00161 -0.00172 -0.00106 D38 3.13953 -0.00004 0.00012 -0.00129 -0.00117 3.13836 D39 -3.14027 -0.00002 -0.00015 -0.00043 -0.00058 -3.14085 D40 -0.00139 -0.00000 0.00007 -0.00011 -0.00004 -0.00143 D41 0.05800 -0.00052 -0.00710 -0.03286 -0.03960 0.01840 D42 -3.08710 -0.00068 -0.00678 -0.03737 -0.04379 -3.13089 D43 3.11207 0.00193 0.00528 0.07441 0.07933 -3.09179 D44 -0.03303 0.00177 0.00560 0.06990 0.07514 0.04211 D45 3.13773 0.00006 0.00038 0.00170 0.00200 3.13973 D46 -0.00113 0.00022 0.00024 0.00581 0.00602 0.00489 D47 -0.00038 0.00024 0.00005 0.00623 0.00628 0.00591 D48 -3.13923 0.00040 -0.00009 0.01035 0.01030 -3.12893 D49 -3.13808 -0.00013 -0.00041 -0.00268 -0.00314 -3.14122 D50 -0.00020 -0.00000 0.00014 0.00012 0.00020 -0.00000 D51 0.00016 -0.00026 -0.00009 -0.00696 -0.00705 -0.00689 D52 3.13803 -0.00014 0.00046 -0.00417 -0.00371 3.13432 D53 0.00089 -0.00008 -0.00005 -0.00208 -0.00214 -0.00126 D54 -3.13999 -0.00001 -0.00009 -0.00024 -0.00033 -3.14032 D55 3.13978 -0.00023 0.00009 -0.00613 -0.00604 3.13373 D56 -0.00110 -0.00016 0.00006 -0.00430 -0.00423 -0.00533 D57 -0.00117 -0.00005 0.00009 -0.00149 -0.00139 -0.00255 D58 -3.14148 0.00002 -0.00001 0.00044 0.00044 -3.14104 D59 3.13970 -0.00012 0.00013 -0.00335 -0.00321 3.13650 D60 -0.00061 -0.00005 0.00003 -0.00141 -0.00138 -0.00199 D61 0.00095 0.00002 -0.00013 0.00076 0.00063 0.00158 D62 -3.13909 0.00005 -0.00029 0.00171 0.00140 -3.13770 D63 3.14126 -0.00004 -0.00003 -0.00118 -0.00120 3.14007 D64 0.00122 -0.00002 -0.00019 -0.00023 -0.00043 0.00079 D65 -0.00045 0.00014 0.00013 0.00355 0.00366 0.00321 D66 -3.13820 0.00000 -0.00044 0.00068 0.00021 -3.13799 D67 3.13961 0.00011 0.00029 0.00260 0.00289 -3.14069 D68 0.00186 -0.00002 -0.00027 -0.00026 -0.00056 0.00130 Item Value Threshold Converged? Maximum Force 0.014235 0.000450 NO RMS Force 0.002885 0.000300 NO Maximum Displacement 0.702885 0.001800 NO RMS Displacement 0.179398 0.001200 NO Predicted change in Energy=-2.842581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240229 0.014583 -0.172717 2 6 0 0.080649 -0.222640 1.334921 3 6 0 1.288553 -0.060453 2.198383 4 6 0 1.152143 -0.296701 3.573871 5 6 0 2.239558 -0.161972 4.425399 6 6 0 3.483726 0.212201 3.916733 7 6 0 3.633014 0.451082 2.552698 8 6 0 2.542845 0.316406 1.698874 9 1 0 2.676765 0.508906 0.643011 10 1 0 4.595448 0.743431 2.153047 11 1 0 4.332116 0.317939 4.581025 12 1 0 2.118933 -0.347028 5.485129 13 1 0 0.179297 -0.584558 3.948821 14 8 0 -0.987035 -0.544370 1.810329 15 6 0 -1.099950 0.065880 -0.899930 16 6 0 -1.582072 -1.087795 -1.714706 17 6 0 -0.878958 -2.291374 -1.861979 18 6 0 -1.394647 -3.325142 -2.638042 19 6 0 -2.621721 -3.172332 -3.277587 20 6 0 -3.334554 -1.980815 -3.135778 21 6 0 -2.820528 -0.951613 -2.361343 22 1 0 -3.359658 -0.022152 -2.236807 23 1 0 -4.290941 -1.857366 -3.627676 24 1 0 -3.022582 -3.977128 -3.880761 25 1 0 -0.838434 -4.248082 -2.739597 26 1 0 0.071801 -2.440346 -1.371289 27 8 0 -1.784847 1.061220 -0.773474 28 1 0 0.713736 0.986179 -0.335110 29 1 0 0.931475 -0.733259 -0.556848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534507 0.000000 3 C 2.593594 1.493622 0.000000 4 C 3.868515 2.483241 1.402280 0.000000 5 C 5.017087 3.770362 2.423699 1.387704 0.000000 6 C 5.223306 4.293690 2.801044 2.410978 1.395243 7 C 4.373718 3.815257 2.425635 2.785084 2.413413 8 C 2.982615 2.546653 1.401706 2.413621 2.784739 9 H 2.616577 2.784550 2.161130 3.400502 3.866224 10 H 4.990825 4.688927 3.403504 3.867424 3.396110 11 H 6.279620 5.376280 3.883740 3.391808 2.152518 12 H 5.972564 4.625398 3.402110 2.142457 1.082508 13 H 4.165305 2.640680 2.137561 1.081609 2.156474 14 O 2.398140 1.212217 2.358614 2.783434 4.170817 15 C 1.525630 2.543936 3.914134 5.021781 6.289941 16 C 2.629401 3.579575 4.960664 6.005899 7.291289 17 C 3.069792 3.926917 5.114847 6.136169 7.334209 18 C 4.461436 5.252281 6.422520 7.365152 8.550163 19 C 5.290312 6.105629 7.413520 8.333894 9.593242 20 C 5.053753 5.894230 7.315340 8.245368 9.568193 21 C 3.884823 4.755060 6.202404 7.172015 8.502228 22 H 4.149819 4.963179 6.424815 7.361773 8.703778 23 H 5.997703 6.812525 8.264540 9.161066 10.505894 24 H 6.350534 7.136495 8.419158 9.302979 10.546935 25 H 5.091435 5.800913 6.814981 7.709455 8.803835 26 H 2.737083 3.498839 4.459477 5.496996 6.594828 27 O 2.357390 3.094139 4.419940 5.419342 6.687325 28 H 1.092968 2.156629 2.800794 4.137405 5.129214 29 H 1.088415 2.136218 2.858579 4.159582 5.182686 6 7 8 9 10 6 C 0.000000 7 C 1.392818 0.000000 8 C 2.411434 1.391267 0.000000 9 H 3.384742 2.136507 1.081590 0.000000 10 H 2.151446 1.082344 2.145182 2.452867 0.000000 11 H 1.082695 2.149553 3.392387 4.276051 2.479005 12 H 2.152966 3.395375 3.867244 4.948728 4.292435 13 H 3.399280 3.866506 3.385315 4.285019 4.948813 14 O 4.999704 4.784024 3.635025 3.986910 5.739338 15 C 6.650694 5.871113 4.481796 4.103719 6.497484 16 C 7.685402 6.912019 5.535273 5.123083 7.514963 17 C 7.661228 6.882466 5.584705 5.172979 7.436370 18 C 8.903729 8.153590 6.897358 6.483951 8.682688 19 C 10.024459 9.286714 7.975537 7.549606 9.844415 20 C 10.051676 9.317720 7.949522 7.524222 9.913533 21 C 8.972866 8.231863 6.845364 6.432689 8.845880 22 H 9.206132 8.488861 7.102376 6.709230 9.118149 23 H 11.029355 10.310918 8.932975 8.508051 10.915531 24 H 10.985601 10.261355 8.974449 8.548191 10.803930 25 H 9.103951 8.371642 7.208857 6.813780 8.853262 26 H 6.829379 6.036578 4.809536 4.420557 6.559022 27 O 7.104698 6.386619 5.039461 4.713540 7.026641 28 H 5.133231 4.141009 2.816261 2.244547 4.617092 29 H 5.236488 4.286053 2.964218 2.455335 4.790495 11 12 13 14 15 11 H 0.000000 12 H 2.481483 0.000000 13 H 4.296520 2.485729 0.000000 14 O 6.059182 4.815614 2.436205 0.000000 15 C 7.720863 7.162449 5.056672 2.780406 0.000000 16 C 8.751568 8.129195 5.952412 3.615972 1.492404 17 C 8.687699 8.169935 6.148051 4.068114 2.555587 18 C 9.908722 9.338111 7.305811 5.261829 3.821899 19 C 11.058735 10.355739 8.170878 5.955273 4.295935 20 C 11.118055 10.331013 8.030457 5.660230 3.765825 21 C 10.048311 9.291444 6.996560 4.574975 2.476169 22 H 10.284059 9.473584 7.148601 4.720314 2.627027 23 H 12.102555 11.243257 8.888554 6.497050 4.617565 24 H 12.005874 11.284179 9.113941 6.950956 5.378456 25 H 10.058561 9.571330 7.693642 5.868679 4.697131 26 H 7.822305 7.455414 5.635520 3.852084 2.806483 27 O 8.163354 7.509512 5.372757 3.144910 1.214815 28 H 6.140652 6.134102 4.594008 3.136577 2.110788 29 H 6.250369 6.169661 4.570442 3.052849 2.209754 16 17 18 19 20 16 C 0.000000 17 C 1.401664 0.000000 18 C 2.427633 1.391720 0.000000 19 C 2.805131 2.411898 1.392149 0.000000 20 C 2.426546 2.783696 2.412094 1.395691 0.000000 21 C 1.403730 2.411227 2.782686 2.410523 1.386805 22 H 2.137286 3.382859 3.864195 3.398736 2.155259 23 H 3.404360 3.866222 3.394446 2.153601 1.082533 24 H 3.887816 3.392988 2.149327 1.082685 2.153507 25 H 3.404529 2.144892 1.082361 2.150996 3.395302 26 H 2.163938 1.080237 2.130257 3.380064 3.863657 27 O 2.354846 3.639418 4.782159 4.989379 4.151632 28 H 3.387534 3.950995 5.323182 6.089060 5.747648 29 H 2.790027 2.721904 4.057102 5.096734 5.138705 21 22 23 24 25 21 C 0.000000 22 H 1.081697 0.000000 23 H 2.141519 2.483912 0.000000 24 H 3.391637 4.296283 2.483180 0.000000 25 H 3.865033 4.946499 4.292320 2.479148 0.000000 26 H 3.400308 4.286221 4.946177 4.270170 2.443093 27 O 2.765043 2.407294 4.790107 6.047493 5.740211 28 H 4.511284 4.607138 6.631254 7.153051 5.965592 29 H 4.169102 4.662806 6.161756 6.099644 4.500106 26 27 28 29 26 H 0.000000 27 O 4.008177 0.000000 28 H 3.636870 2.537855 0.000000 29 H 2.077619 3.262742 1.747297 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070430 -0.284557 0.861008 2 6 0 1.030901 -0.473307 -0.320762 3 6 0 2.457116 -0.072012 -0.131607 4 6 0 3.333768 -0.223164 -1.215593 5 6 0 4.669907 0.133010 -1.098996 6 6 0 5.154097 0.646581 0.104543 7 6 0 4.294563 0.800865 1.189595 8 6 0 2.955040 0.443502 1.073007 9 1 0 2.302975 0.567438 1.926991 10 1 0 4.665295 1.196998 2.126135 11 1 0 6.196659 0.923979 0.195889 12 1 0 5.334980 0.010055 -1.944208 13 1 0 2.939470 -0.624172 -2.139498 14 8 0 0.644155 -0.920899 -1.378855 15 6 0 -1.278876 -0.957659 0.628944 16 6 0 -2.487040 -0.161765 0.262663 17 6 0 -2.484977 1.228404 0.083532 18 6 0 -3.653088 1.902208 -0.260548 19 6 0 -4.840850 1.196665 -0.432327 20 6 0 -4.856143 -0.188451 -0.261518 21 6 0 -3.691475 -0.859266 0.080221 22 1 0 -3.682671 -1.932658 0.213714 23 1 0 -5.775851 -0.743061 -0.397248 24 1 0 -5.749119 1.721386 -0.700506 25 1 0 -3.632588 2.975868 -0.395970 26 1 0 -1.576398 1.800329 0.203110 27 8 0 -1.340558 -2.167630 0.718056 28 1 0 0.498143 -0.755144 1.749934 29 1 0 0.010087 0.780892 1.075071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3482604 0.1974137 0.1908743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.8965791161 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.13D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.73D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.994690 -0.102793 -0.004826 0.001440 Ang= -11.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.482568257 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240265 0.002873315 -0.000432011 2 6 -0.002700177 0.000527464 -0.001364940 3 6 0.004834814 0.000838747 0.003109944 4 6 0.001179473 0.000311357 -0.001530329 5 6 0.000197085 0.000390913 -0.002122798 6 6 -0.001761978 -0.000190432 -0.001639546 7 6 -0.001883050 -0.000670950 0.001212342 8 6 -0.001676802 -0.000773848 0.001552619 9 1 0.000282615 0.000080162 -0.000372167 10 1 0.000600553 0.000160499 -0.000045433 11 1 0.000453377 0.000069889 0.000345613 12 1 0.000154073 -0.000030677 0.000585595 13 1 -0.000291624 -0.000115580 0.000376704 14 8 0.000579261 -0.000786547 -0.001248187 15 6 -0.003368972 -0.001557742 0.005728238 16 6 -0.001366308 -0.003886143 -0.003272619 17 6 -0.001608869 0.002030260 -0.000399994 18 6 -0.001687102 0.001787995 0.000148315 19 6 0.001114664 0.001722261 0.001492869 20 6 0.001905682 -0.000264612 0.001120224 21 6 0.001654323 -0.000855551 -0.000046344 22 1 -0.000316872 0.000087521 -0.000066582 23 1 -0.000491188 -0.000187346 -0.000356461 24 1 -0.000200387 -0.000421371 -0.000392061 25 1 0.000142380 -0.000591621 -0.000118394 26 1 0.001252250 0.000332153 0.000922031 27 8 0.002810309 0.001102407 -0.002163326 28 1 -0.000413273 0.000156377 0.001186645 29 1 0.000365477 -0.002138901 -0.002209947 ------------------------------------------------------------------- Cartesian Forces: Max 0.005728238 RMS 0.001561932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003557262 RMS 0.000969867 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.49D-03 DEPred=-2.84D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 1.4270D+00 1.4094D+00 Trust test= 8.76D-01 RLast= 4.70D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00296 0.01190 0.01675 0.02530 Eigenvalues --- 0.02545 0.02713 0.02715 0.02795 0.02802 Eigenvalues --- 0.02814 0.02815 0.02818 0.02819 0.02837 Eigenvalues --- 0.02838 0.02854 0.02854 0.02858 0.02858 Eigenvalues --- 0.02864 0.02864 0.02870 0.02870 0.04460 Eigenvalues --- 0.06207 0.09865 0.13075 0.15530 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16099 0.21156 0.21999 Eigenvalues --- 0.22000 0.22001 0.22009 0.23290 0.23489 Eigenvalues --- 0.24587 0.24965 0.24996 0.25000 0.25481 Eigenvalues --- 0.28609 0.28758 0.31138 0.31964 0.32593 Eigenvalues --- 0.33188 0.33218 0.33222 0.33225 0.33241 Eigenvalues --- 0.33252 0.33253 0.33305 0.33473 0.38123 Eigenvalues --- 0.44452 0.50260 0.50277 0.50392 0.51100 Eigenvalues --- 0.51991 0.54379 0.55803 0.56332 0.56530 Eigenvalues --- 0.56557 0.56750 0.56924 0.56983 0.99188 Eigenvalues --- 0.99636 RFO step: Lambda=-2.13428681D-03 EMin= 2.56570493D-03 Quartic linear search produced a step of 0.08528. Iteration 1 RMS(Cart)= 0.14940246 RMS(Int)= 0.01012395 Iteration 2 RMS(Cart)= 0.02555159 RMS(Int)= 0.00026159 Iteration 3 RMS(Cart)= 0.00038778 RMS(Int)= 0.00018841 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89980 -0.00109 -0.00055 -0.00500 -0.00556 2.89424 R2 2.88302 -0.00112 0.00083 -0.00013 0.00070 2.88372 R3 2.06541 -0.00022 0.00073 0.00184 0.00257 2.06798 R4 2.05681 0.00248 -0.00020 0.00679 0.00659 2.06339 R5 2.82254 0.00255 0.00068 0.00432 0.00499 2.82753 R6 2.29076 -0.00079 -0.00059 -0.00165 -0.00224 2.28852 R7 2.64992 -0.00196 -0.00064 -0.00561 -0.00625 2.64367 R8 2.64884 -0.00252 -0.00083 -0.00701 -0.00784 2.64100 R9 2.62238 -0.00150 -0.00069 -0.00485 -0.00554 2.61684 R10 2.04395 0.00042 0.00068 0.00346 0.00415 2.04809 R11 2.63663 -0.00177 -0.00066 -0.00558 -0.00625 2.63038 R12 2.04564 0.00056 0.00059 0.00384 0.00442 2.05007 R13 2.63204 -0.00201 -0.00064 -0.00598 -0.00663 2.62542 R14 2.04600 0.00057 0.00054 0.00376 0.00430 2.05029 R15 2.62911 -0.00130 -0.00065 -0.00454 -0.00519 2.62392 R16 2.04533 0.00059 0.00057 0.00392 0.00450 2.04983 R17 2.04391 0.00041 0.00055 0.00307 0.00362 2.04753 R18 2.82023 0.00059 0.00069 0.00160 0.00229 2.82252 R19 2.29567 -0.00091 -0.00066 -0.00219 -0.00285 2.29282 R20 2.64876 -0.00327 -0.00044 -0.00677 -0.00721 2.64155 R21 2.65266 -0.00215 -0.00074 -0.00621 -0.00694 2.64572 R22 2.62997 -0.00140 -0.00057 -0.00447 -0.00504 2.62493 R23 2.04135 0.00148 -0.00010 0.00396 0.00386 2.04521 R24 2.63078 -0.00188 -0.00076 -0.00619 -0.00695 2.62383 R25 2.04537 0.00059 0.00057 0.00392 0.00449 2.04986 R26 2.63747 -0.00157 -0.00072 -0.00553 -0.00625 2.63122 R27 2.04598 0.00061 0.00053 0.00382 0.00435 2.05032 R28 2.62068 -0.00147 -0.00075 -0.00494 -0.00570 2.61498 R29 2.04569 0.00057 0.00058 0.00384 0.00442 2.05011 R30 2.04411 0.00023 0.00083 0.00328 0.00411 2.04822 A1 1.96293 -0.00116 0.00027 -0.00482 -0.00466 1.95827 A2 1.90547 0.00016 -0.00032 0.00268 0.00236 1.90783 A3 1.88239 0.00092 -0.00105 -0.00310 -0.00433 1.87806 A4 1.85444 0.00090 0.00061 0.01094 0.01159 1.86603 A5 1.99629 -0.00116 -0.00023 -0.01742 -0.01774 1.97855 A6 1.85794 0.00046 0.00078 0.01380 0.01464 1.87258 A7 2.05679 0.00080 0.00096 0.00659 0.00742 2.06421 A8 2.11524 -0.00141 -0.00085 -0.01030 -0.01128 2.10396 A9 2.11109 0.00060 -0.00004 0.00335 0.00318 2.11427 A10 2.06019 -0.00032 -0.00037 -0.00108 -0.00145 2.05874 A11 2.14938 -0.00022 -0.00014 -0.00134 -0.00148 2.14790 A12 2.07361 0.00053 0.00051 0.00243 0.00294 2.07655 A13 2.10519 -0.00028 -0.00023 -0.00135 -0.00158 2.10361 A14 2.06277 0.00039 0.00031 0.00413 0.00444 2.06721 A15 2.11523 -0.00011 -0.00008 -0.00279 -0.00286 2.11236 A16 2.09565 -0.00006 -0.00012 -0.00025 -0.00037 2.09528 A17 2.09070 0.00026 0.00025 0.00219 0.00244 2.09314 A18 2.09683 -0.00020 -0.00014 -0.00193 -0.00207 2.09476 A19 2.09279 0.00006 0.00016 0.00052 0.00068 2.09347 A20 2.09584 -0.00002 -0.00011 -0.00024 -0.00035 2.09549 A21 2.09455 -0.00004 -0.00005 -0.00028 -0.00033 2.09422 A22 2.09489 0.00002 0.00008 0.00040 0.00048 2.09538 A23 2.09815 -0.00020 -0.00013 -0.00185 -0.00198 2.09617 A24 2.09014 0.00018 0.00005 0.00145 0.00150 2.09164 A25 2.10424 -0.00028 -0.00041 -0.00174 -0.00215 2.10209 A26 2.10195 0.00037 0.00045 0.00385 0.00430 2.10625 A27 2.07699 -0.00010 -0.00004 -0.00211 -0.00215 2.07484 A28 2.11534 -0.00341 0.00360 0.00089 0.00322 2.11856 A29 2.06370 0.00044 -0.00105 -0.00368 -0.00600 2.05770 A30 2.10374 0.00302 -0.00231 0.00539 0.00180 2.10554 A31 2.16409 -0.00356 0.00202 -0.00527 -0.00325 2.16084 A32 2.05050 0.00218 -0.00215 0.00154 -0.00062 2.04988 A33 2.06857 0.00137 0.00013 0.00372 0.00385 2.07242 A34 2.10661 -0.00049 -0.00030 -0.00227 -0.00258 2.10404 A35 2.10853 -0.00036 0.00085 0.00125 0.00209 2.11062 A36 2.06802 0.00085 -0.00055 0.00099 0.00044 2.06846 A37 2.09583 -0.00016 0.00010 -0.00016 -0.00006 2.09577 A38 2.08897 0.00027 0.00017 0.00212 0.00229 2.09126 A39 2.09838 -0.00011 -0.00027 -0.00196 -0.00223 2.09615 A40 2.09118 0.00022 0.00013 0.00121 0.00134 2.09251 A41 2.09519 -0.00010 0.00000 -0.00040 -0.00040 2.09479 A42 2.09682 -0.00012 -0.00013 -0.00081 -0.00094 2.09588 A43 2.09555 -0.00010 -0.00012 -0.00014 -0.00026 2.09530 A44 2.09718 -0.00023 -0.00019 -0.00246 -0.00265 2.09453 A45 2.09045 0.00032 0.00031 0.00259 0.00290 2.09335 A46 2.10861 -0.00084 0.00006 -0.00235 -0.00230 2.10632 A47 2.06015 0.00067 0.00012 0.00448 0.00459 2.06474 A48 2.11443 0.00018 -0.00017 -0.00212 -0.00230 2.11213 D1 -2.96101 -0.00080 0.00677 0.01619 0.02302 -2.93799 D2 0.19321 -0.00026 0.00391 0.04773 0.05160 0.24481 D3 -0.90721 -0.00028 0.00749 0.02858 0.03611 -0.87110 D4 2.24701 0.00026 0.00462 0.06012 0.06470 2.31171 D5 1.10478 0.00084 0.00767 0.04459 0.05230 1.15708 D6 -2.02418 0.00138 0.00481 0.07613 0.08088 -1.94330 D7 -1.80745 0.00033 0.01877 0.16866 0.18748 -1.61998 D8 1.30344 0.00206 0.00892 0.26569 0.27444 1.57787 D9 2.39195 0.00022 0.01862 0.16113 0.17983 2.57178 D10 -0.78035 0.00195 0.00877 0.25815 0.26679 -0.51356 D11 0.34768 -0.00029 0.01739 0.14667 0.16426 0.51194 D12 -2.82462 0.00144 0.00754 0.24369 0.25122 -2.57340 D13 -3.12447 0.00026 -0.00106 0.01588 0.01489 -3.10958 D14 0.01867 0.00016 -0.00118 0.01214 0.01103 0.02970 D15 0.00452 -0.00029 0.00178 -0.01569 -0.01398 -0.00946 D16 -3.13552 -0.00039 0.00165 -0.01942 -0.01784 3.12982 D17 3.14135 -0.00002 -0.00019 -0.00121 -0.00140 3.13995 D18 -0.00114 -0.00006 -0.00014 -0.00237 -0.00251 -0.00365 D19 -0.00172 0.00007 -0.00007 0.00236 0.00229 0.00057 D20 3.13897 0.00003 -0.00002 0.00120 0.00118 3.14015 D21 -3.14113 0.00005 0.00027 0.00226 0.00254 -3.13859 D22 0.00267 0.00003 0.00023 0.00173 0.00195 0.00462 D23 0.00202 -0.00005 0.00015 -0.00149 -0.00135 0.00067 D24 -3.13737 -0.00007 0.00010 -0.00203 -0.00194 -3.13931 D25 0.00046 -0.00005 -0.00001 -0.00156 -0.00157 -0.00111 D26 3.14089 -0.00004 0.00000 -0.00136 -0.00135 3.13954 D27 -3.14020 -0.00001 -0.00006 -0.00037 -0.00043 -3.14063 D28 0.00023 -0.00000 -0.00005 -0.00016 -0.00021 0.00002 D29 0.00053 -0.00000 0.00001 -0.00013 -0.00012 0.00040 D30 3.14096 0.00000 -0.00001 0.00014 0.00013 3.14109 D31 -3.13990 -0.00001 -0.00000 -0.00035 -0.00035 -3.14025 D32 0.00053 -0.00000 -0.00002 -0.00008 -0.00009 0.00044 D33 -0.00023 0.00003 0.00007 0.00099 0.00106 0.00083 D34 3.13955 0.00002 -0.00003 0.00051 0.00048 3.14003 D35 -3.14066 0.00002 0.00008 0.00072 0.00081 -3.13985 D36 -0.00089 0.00001 -0.00001 0.00025 0.00023 -0.00066 D37 -0.00106 0.00000 -0.00015 -0.00016 -0.00031 -0.00137 D38 3.13836 0.00002 -0.00010 0.00038 0.00027 3.13863 D39 -3.14085 0.00001 -0.00005 0.00032 0.00027 -3.14058 D40 -0.00143 0.00003 -0.00000 0.00086 0.00085 -0.00057 D41 0.01840 0.00104 -0.00338 0.05995 0.05670 0.07510 D42 -3.13089 0.00102 -0.00373 0.05836 0.05476 -3.07614 D43 -3.09179 -0.00068 0.00677 -0.03913 -0.03249 -3.12428 D44 0.04211 -0.00070 0.00641 -0.04072 -0.03443 0.00767 D45 3.13973 -0.00017 0.00017 -0.00549 -0.00532 3.13440 D46 0.00489 -0.00002 0.00051 0.00026 0.00077 0.00566 D47 0.00591 -0.00015 0.00054 -0.00387 -0.00334 0.00257 D48 -3.12893 -0.00000 0.00088 0.00187 0.00275 -3.12618 D49 -3.14122 0.00014 -0.00027 0.00371 0.00344 -3.13778 D50 -0.00000 0.00004 0.00002 0.00110 0.00111 0.00111 D51 -0.00689 0.00010 -0.00060 0.00217 0.00157 -0.00532 D52 3.13432 0.00000 -0.00032 -0.00044 -0.00076 3.13357 D53 -0.00126 0.00012 -0.00018 0.00358 0.00339 0.00213 D54 -3.14032 0.00010 -0.00003 0.00324 0.00321 -3.13711 D55 3.13373 -0.00002 -0.00052 -0.00204 -0.00255 3.13118 D56 -0.00533 -0.00005 -0.00036 -0.00237 -0.00273 -0.00806 D57 -0.00255 -0.00004 -0.00012 -0.00148 -0.00160 -0.00415 D58 -3.14104 -0.00006 0.00004 -0.00166 -0.00162 3.14052 D59 3.13650 -0.00001 -0.00027 -0.00113 -0.00141 3.13509 D60 -0.00199 -0.00003 -0.00012 -0.00131 -0.00143 -0.00342 D61 0.00158 -0.00001 0.00005 -0.00022 -0.00017 0.00142 D62 -3.13770 0.00001 0.00012 0.00050 0.00062 -3.13708 D63 3.14007 0.00000 -0.00010 -0.00004 -0.00015 3.13992 D64 0.00079 0.00002 -0.00004 0.00068 0.00064 0.00143 D65 0.00321 -0.00003 0.00031 -0.00016 0.00016 0.00337 D66 -3.13799 0.00008 0.00002 0.00253 0.00254 -3.13545 D67 -3.14069 -0.00005 0.00025 -0.00088 -0.00063 -3.14132 D68 0.00130 0.00006 -0.00005 0.00180 0.00175 0.00305 Item Value Threshold Converged? Maximum Force 0.003557 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.620747 0.001800 NO RMS Displacement 0.170551 0.001200 NO Predicted change in Energy=-1.384018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285340 0.111683 -0.245746 2 6 0 0.131216 -0.275811 1.227954 3 6 0 1.307250 -0.094615 2.135101 4 6 0 1.171687 -0.487128 3.471020 5 6 0 2.226901 -0.345119 4.356429 6 6 0 3.435426 0.190444 3.920390 7 6 0 3.582321 0.583077 2.595835 8 6 0 2.524508 0.442548 1.707429 9 1 0 2.659085 0.757508 0.679482 10 1 0 4.522529 1.002083 2.253683 11 1 0 4.262165 0.302231 4.614049 12 1 0 2.110470 -0.650943 5.390747 13 1 0 0.223546 -0.901328 3.793660 14 8 0 -0.903914 -0.756484 1.632995 15 6 0 -1.053913 0.144145 -0.976517 16 6 0 -1.568799 -1.050584 -1.710271 17 6 0 -0.929960 -2.293890 -1.717342 18 6 0 -1.474068 -3.363345 -2.417116 19 6 0 -2.660767 -3.203516 -3.120003 20 6 0 -3.307562 -1.970478 -3.118384 21 6 0 -2.767629 -0.905642 -2.418761 22 1 0 -3.260853 0.059363 -2.402219 23 1 0 -4.237062 -1.844657 -3.663495 24 1 0 -3.084438 -4.039210 -3.667096 25 1 0 -0.970506 -4.324098 -2.411112 26 1 0 -0.009211 -2.449320 -1.170177 27 8 0 -1.665210 1.192041 -0.995144 28 1 0 0.709150 1.118381 -0.312811 29 1 0 1.006659 -0.574633 -0.693982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531567 0.000000 3 C 2.599094 1.496263 0.000000 4 C 3.867626 2.481648 1.398972 0.000000 5 C 5.015809 3.766173 2.417190 1.384772 0.000000 6 C 5.223594 4.287704 2.792427 2.405317 1.391938 7 C 4.377999 3.810369 2.418158 2.778929 2.407988 8 C 2.989689 2.544363 1.397557 2.409290 2.779603 9 H 2.628269 2.785443 2.161573 3.399140 3.862967 10 H 4.999373 4.687085 3.399239 3.863651 3.392109 11 H 6.282440 5.372570 3.877395 3.388312 2.151216 12 H 5.973504 4.624610 3.399102 2.143245 1.084849 13 H 4.164950 2.642469 2.139163 1.083803 2.153951 14 O 2.386987 1.211032 2.362081 2.785499 4.169930 15 C 1.526001 2.537831 3.913344 5.013221 6.280401 16 C 2.633160 3.481881 4.896164 5.888423 7.190958 17 C 3.070722 3.724716 4.968223 5.882211 7.117175 18 C 4.459393 5.039478 6.256437 7.067021 8.287809 19 C 5.285021 5.938969 7.281932 8.093704 9.378527 20 C 5.049395 5.795493 7.239783 8.104581 9.441658 21 C 3.882984 4.700907 6.164419 7.098090 8.435800 22 H 4.150734 4.979622 6.440384 7.378414 8.715410 23 H 5.996699 6.743101 8.211319 9.055316 10.409160 24 H 6.347516 6.961689 8.277212 9.037952 10.306968 25 H 5.093341 5.553848 6.613981 7.342398 8.476750 26 H 2.738626 3.239583 4.266447 5.175464 6.322281 27 O 2.352321 3.213083 4.504380 5.551055 6.793433 28 H 1.094327 2.156788 2.796669 4.136300 5.123203 29 H 1.091901 2.132964 2.885218 4.169189 5.200800 6 7 8 9 10 6 C 0.000000 7 C 1.389312 0.000000 8 C 2.406351 1.388517 0.000000 9 H 3.380496 2.134291 1.083506 0.000000 10 H 2.149061 1.084723 2.145591 2.451602 0.000000 11 H 1.084968 2.148081 3.389334 4.272934 2.475664 12 H 2.150672 3.391266 3.864451 4.947801 4.288554 13 H 3.394731 3.862591 3.384197 4.287387 4.947298 14 O 4.995870 4.779936 3.632808 3.987018 5.737952 15 C 6.643494 5.869329 4.483047 4.111556 6.501304 16 C 7.634577 6.909807 5.537624 5.182192 7.551864 17 C 7.550665 6.873217 5.581263 5.285549 7.507470 18 C 8.769067 8.140700 6.890958 6.607064 8.765415 19 C 9.912097 9.272822 7.967744 7.643730 9.907739 20 C 9.984078 9.308245 7.945074 7.580670 9.950153 21 C 8.936674 8.227048 6.844690 6.466405 8.866654 22 H 9.210468 8.490220 7.106788 6.710436 9.118507 23 H 10.978343 10.306107 8.932915 8.555089 10.947482 24 H 10.861333 10.248683 8.968386 8.653860 10.878244 25 H 8.937631 8.359313 7.204055 6.967669 8.961135 26 H 6.689376 6.023070 4.802421 4.563418 6.646177 27 O 7.154171 6.387687 5.041763 4.657544 6.991357 28 H 5.119926 4.123334 2.798865 2.217458 4.598073 29 H 5.270359 4.335576 3.017499 2.528144 4.851402 11 12 13 14 15 11 H 0.000000 12 H 2.478223 0.000000 13 H 4.293254 2.484725 0.000000 14 O 6.057716 4.818542 2.441438 0.000000 15 C 7.716224 7.154547 5.047723 2.764631 0.000000 16 C 8.707886 8.007571 5.790341 3.421403 1.493614 17 C 8.589792 7.903697 5.800082 3.686333 2.551118 18 C 9.786629 9.009371 6.893270 4.850175 3.815015 19 C 10.955948 10.085295 7.836968 5.627209 4.287580 20 C 11.056966 10.173571 7.835060 5.461402 3.760074 21 C 10.016855 9.211359 6.895022 4.462333 2.473650 22 H 10.289937 9.491363 7.173067 4.743809 2.628764 23 H 12.056688 11.121844 8.740484 6.351914 4.616018 24 H 11.891091 10.977793 8.743681 6.604691 5.372402 25 H 9.906394 9.157154 7.186120 5.393246 4.693636 26 H 7.698893 7.125512 5.204818 3.394696 2.802672 27 O 8.209055 7.644080 5.557179 3.359083 1.213308 28 H 6.128945 6.133904 4.601971 3.146943 2.120856 29 H 6.288275 6.184509 4.567158 3.016320 2.200551 16 17 18 19 20 16 C 0.000000 17 C 1.397846 0.000000 18 C 2.420220 1.389054 0.000000 19 C 2.795505 2.406360 1.388470 0.000000 20 C 2.419149 2.778580 2.406980 1.392383 0.000000 21 C 1.400057 2.407540 2.777338 2.404867 1.383790 22 H 2.138649 3.382294 3.861055 3.394362 2.152981 23 H 3.400774 3.863450 3.390282 2.150951 1.084872 24 H 3.880491 3.389610 2.147681 1.084985 2.151865 25 H 3.400739 2.145858 1.084739 2.148305 3.391401 26 H 2.163442 1.082279 2.129814 3.376593 3.860560 27 O 2.355858 3.635089 4.775990 4.982677 4.148131 28 H 3.441853 4.037695 5.411137 6.157552 5.791913 29 H 2.809334 2.784529 4.110975 5.123145 5.141849 21 22 23 24 25 21 C 0.000000 22 H 1.083872 0.000000 23 H 2.142509 2.483766 0.000000 24 H 3.387913 4.292940 2.478834 0.000000 25 H 3.862066 4.945756 4.287947 2.475352 0.000000 26 H 3.398643 4.287726 4.945400 4.268416 2.445158 27 O 2.764468 2.410165 4.791247 6.043138 5.737192 28 H 4.540890 4.609562 6.668709 7.227951 6.069983 29 H 4.162893 4.640225 6.158537 6.130234 4.573424 26 27 28 29 26 H 0.000000 27 O 4.004058 0.000000 28 H 3.738932 2.471556 0.000000 29 H 2.184767 3.217253 1.760710 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082347 -0.791010 0.652629 2 6 0 0.973036 -0.205601 -0.447220 3 6 0 2.422046 0.012489 -0.144546 4 6 0 3.221329 0.583801 -1.140474 5 6 0 4.568856 0.811134 -0.916676 6 6 0 5.139102 0.472208 0.307023 7 6 0 4.355293 -0.095001 1.304071 8 6 0 3.004322 -0.324793 1.080346 9 1 0 2.411512 -0.770620 1.870156 10 1 0 4.797387 -0.361426 2.258112 11 1 0 6.194968 0.649806 0.482417 12 1 0 5.180043 1.252952 -1.696512 13 1 0 2.761146 0.840727 -2.087495 14 8 0 0.502192 0.111081 -1.517087 15 6 0 -1.282671 -1.219711 0.121950 16 6 0 -2.455282 -0.295155 0.154533 17 6 0 -2.385648 1.034645 0.579688 18 6 0 -3.518835 1.837968 0.574182 19 6 0 -4.735150 1.322556 0.146661 20 6 0 -4.816432 0.000113 -0.281437 21 6 0 -3.687158 -0.799643 -0.279211 22 1 0 -3.731419 -1.829414 -0.614458 23 1 0 -5.764955 -0.403303 -0.619826 24 1 0 -5.619911 1.950555 0.143675 25 1 0 -3.450393 2.869501 0.902685 26 1 0 -1.448754 1.465148 0.908665 27 8 0 -1.404891 -2.359620 -0.275272 28 1 0 0.558465 -1.685391 1.066084 29 1 0 0.022581 -0.054231 1.456266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3377921 0.2021090 0.1944156 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1051.0646973042 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.12D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 4.16D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.965129 -0.261713 -0.004171 0.003779 Ang= -30.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.483709993 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0041 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 0.000633712 0.001112932 0.003250844 2 6 0.002682067 -0.001882662 -0.003304818 3 6 -0.000227150 0.000882360 0.000666636 4 6 -0.002039410 -0.000765803 0.000492843 5 6 -0.000157764 -0.000668936 0.002197104 6 6 0.001737727 0.000249971 0.001276877 7 6 0.002180024 0.000789645 -0.000472110 8 6 -0.000119941 0.000409012 -0.002047505 9 1 -0.000328529 -0.000298982 0.000750072 10 1 -0.000826925 -0.000371217 0.000268105 11 1 -0.000676000 -0.000058913 -0.000567312 12 1 0.000071809 0.000249722 -0.000912175 13 1 0.000812792 0.000423541 -0.000486633 14 8 -0.003219521 -0.000538960 0.001591132 15 6 0.003521176 0.001266914 -0.003911060 16 6 -0.001045000 -0.001314015 0.001594053 17 6 0.001405534 0.000898722 0.001329201 18 6 0.001267411 -0.001786442 -0.000062354 19 6 -0.001053783 -0.001595843 -0.001120101 20 6 -0.001907733 -0.000143846 -0.001346778 21 6 -0.000726164 0.002232484 0.000189509 22 1 0.000662846 -0.001048098 0.000083096 23 1 0.000803941 -0.000055694 0.000451186 24 1 0.000333060 0.000641333 0.000439716 25 1 -0.000379967 0.000866812 0.000056565 26 1 0.000182183 0.000894158 0.000626689 27 8 -0.002029333 0.002077773 0.001180483 28 1 -0.001593925 -0.001749566 -0.000494466 29 1 0.000036864 -0.000716401 -0.001718798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911060 RMS 0.001364752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006014000 RMS 0.001053239 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.14D-03 DEPred=-1.38D-03 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 2.3703D+00 1.7323D+00 Trust test= 8.25D-01 RLast= 5.77D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00307 0.01206 0.02479 0.02544 Eigenvalues --- 0.02686 0.02712 0.02726 0.02795 0.02811 Eigenvalues --- 0.02813 0.02815 0.02819 0.02835 0.02837 Eigenvalues --- 0.02854 0.02854 0.02858 0.02858 0.02863 Eigenvalues --- 0.02864 0.02870 0.02870 0.03125 0.04450 Eigenvalues --- 0.06189 0.09810 0.13050 0.15577 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16092 0.21233 0.21999 Eigenvalues --- 0.22000 0.22002 0.22009 0.23232 0.23487 Eigenvalues --- 0.24308 0.24964 0.24985 0.25011 0.25505 Eigenvalues --- 0.28648 0.28760 0.31410 0.32180 0.32504 Eigenvalues --- 0.33218 0.33222 0.33225 0.33237 0.33245 Eigenvalues --- 0.33252 0.33253 0.33439 0.33494 0.36742 Eigenvalues --- 0.44542 0.50251 0.50256 0.50390 0.51259 Eigenvalues --- 0.52816 0.54536 0.55802 0.56088 0.56401 Eigenvalues --- 0.56554 0.56766 0.56927 0.56978 0.99210 Eigenvalues --- 1.01340 RFO step: Lambda=-1.30987847D-03 EMin= 1.93233520D-03 Quartic linear search produced a step of 0.07191. Iteration 1 RMS(Cart)= 0.15615064 RMS(Int)= 0.00474530 Iteration 2 RMS(Cart)= 0.01577328 RMS(Int)= 0.00009012 Iteration 3 RMS(Cart)= 0.00008752 RMS(Int)= 0.00008497 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89424 -0.00011 -0.00040 -0.00253 -0.00293 2.89131 R2 2.88372 -0.00061 0.00005 -0.00193 -0.00188 2.88184 R3 2.06798 -0.00220 0.00018 -0.00621 -0.00602 2.06195 R4 2.06339 0.00118 0.00047 0.00538 0.00586 2.06925 R5 2.82753 0.00114 0.00036 0.00764 0.00800 2.83552 R6 2.28852 0.00350 -0.00016 0.00286 0.00270 2.29122 R7 2.64367 0.00087 -0.00045 0.00076 0.00031 2.64399 R8 2.64100 0.00080 -0.00056 0.00008 -0.00049 2.64051 R9 2.61684 0.00142 -0.00040 0.00168 0.00128 2.61812 R10 2.04809 -0.00102 0.00030 -0.00203 -0.00174 2.04635 R11 2.63038 0.00143 -0.00045 0.00159 0.00114 2.63153 R12 2.05007 -0.00095 0.00032 -0.00155 -0.00124 2.04883 R13 2.62542 0.00123 -0.00048 0.00098 0.00051 2.62592 R14 2.05029 -0.00088 0.00031 -0.00139 -0.00108 2.04922 R15 2.62392 0.00152 -0.00037 0.00205 0.00168 2.62559 R16 2.04983 -0.00095 0.00032 -0.00150 -0.00118 2.04865 R17 2.04753 -0.00084 0.00026 -0.00160 -0.00134 2.04619 R18 2.82252 -0.00061 0.00016 0.00357 0.00373 2.82625 R19 2.29282 0.00280 -0.00020 0.00199 0.00178 2.29460 R20 2.64155 -0.00065 -0.00052 -0.00220 -0.00272 2.63883 R21 2.64572 0.00058 -0.00050 0.00003 -0.00047 2.64526 R22 2.62493 0.00106 -0.00036 0.00128 0.00091 2.62584 R23 2.04521 0.00034 0.00028 0.00192 0.00219 2.04741 R24 2.62383 0.00170 -0.00050 0.00164 0.00114 2.62497 R25 2.04986 -0.00094 0.00032 -0.00150 -0.00118 2.04868 R26 2.63122 0.00152 -0.00045 0.00183 0.00138 2.63260 R27 2.05032 -0.00085 0.00031 -0.00125 -0.00094 2.04939 R28 2.61498 0.00170 -0.00041 0.00215 0.00174 2.61672 R29 2.05011 -0.00092 0.00032 -0.00148 -0.00116 2.04895 R30 2.04822 -0.00123 0.00030 -0.00272 -0.00243 2.04579 A1 1.95827 -0.00005 -0.00034 -0.00476 -0.00517 1.95311 A2 1.90783 0.00100 0.00017 0.01321 0.01336 1.92119 A3 1.87806 0.00063 -0.00031 0.00213 0.00164 1.87970 A4 1.86603 -0.00058 0.00083 0.00120 0.00206 1.86810 A5 1.97855 -0.00115 -0.00128 -0.01812 -0.01946 1.95910 A6 1.87258 0.00023 0.00105 0.00803 0.00904 1.88161 A7 2.06421 0.00027 0.00053 0.00385 0.00414 2.06835 A8 2.10396 0.00015 -0.00081 -0.00369 -0.00475 2.09921 A9 2.11427 -0.00039 0.00023 0.00137 0.00136 2.11563 A10 2.05874 0.00008 -0.00010 -0.00000 -0.00011 2.05863 A11 2.14790 -0.00027 -0.00011 -0.00112 -0.00123 2.14667 A12 2.07655 0.00019 0.00021 0.00111 0.00132 2.07787 A13 2.10361 -0.00003 -0.00011 -0.00063 -0.00074 2.10287 A14 2.06721 -0.00019 0.00032 -0.00021 0.00011 2.06732 A15 2.11236 0.00022 -0.00021 0.00083 0.00063 2.11299 A16 2.09528 -0.00005 -0.00003 -0.00012 -0.00015 2.09513 A17 2.09314 -0.00001 0.00018 0.00068 0.00085 2.09399 A18 2.09476 0.00006 -0.00015 -0.00056 -0.00070 2.09406 A19 2.09347 -0.00005 0.00005 0.00025 0.00030 2.09377 A20 2.09549 0.00004 -0.00002 -0.00001 -0.00004 2.09546 A21 2.09422 0.00001 -0.00002 -0.00024 -0.00026 2.09396 A22 2.09538 -0.00011 0.00003 -0.00027 -0.00023 2.09514 A23 2.09617 0.00008 -0.00014 -0.00036 -0.00050 2.09567 A24 2.09164 0.00002 0.00011 0.00062 0.00073 2.09237 A25 2.10209 0.00005 -0.00015 -0.00036 -0.00051 2.10158 A26 2.10625 -0.00026 0.00031 -0.00043 -0.00012 2.10613 A27 2.07484 0.00022 -0.00015 0.00079 0.00063 2.07548 A28 2.11856 -0.00601 0.00023 -0.01991 -0.02019 2.09837 A29 2.05770 0.00291 -0.00043 0.00812 0.00719 2.06489 A30 2.10554 0.00317 0.00013 0.01476 0.01439 2.11992 A31 2.16084 -0.00457 -0.00023 -0.01722 -0.01745 2.14339 A32 2.04988 0.00332 -0.00004 0.01236 0.01231 2.06220 A33 2.07242 0.00125 0.00028 0.00488 0.00515 2.07758 A34 2.10404 -0.00011 -0.00019 -0.00151 -0.00170 2.10234 A35 2.11062 -0.00101 0.00015 -0.00530 -0.00516 2.10547 A36 2.06846 0.00112 0.00003 0.00679 0.00681 2.07527 A37 2.09577 -0.00026 -0.00000 -0.00104 -0.00105 2.09472 A38 2.09126 0.00004 0.00016 0.00084 0.00100 2.09226 A39 2.09615 0.00022 -0.00016 0.00020 0.00004 2.09619 A40 2.09251 -0.00001 0.00010 0.00115 0.00124 2.09376 A41 2.09479 -0.00001 -0.00003 -0.00059 -0.00062 2.09417 A42 2.09588 0.00002 -0.00007 -0.00056 -0.00063 2.09525 A43 2.09530 -0.00018 -0.00002 -0.00004 -0.00006 2.09524 A44 2.09453 0.00013 -0.00019 -0.00075 -0.00094 2.09359 A45 2.09335 0.00004 0.00021 0.00079 0.00100 2.09435 A46 2.10632 -0.00070 -0.00017 -0.00344 -0.00360 2.10272 A47 2.06474 0.00020 0.00033 0.00141 0.00174 2.06648 A48 2.11213 0.00051 -0.00017 0.00203 0.00186 2.11399 D1 -2.93799 0.00001 0.00166 0.01251 0.01414 -2.92386 D2 0.24481 -0.00075 0.00371 -0.02944 -0.02571 0.21910 D3 -0.87110 -0.00009 0.00260 0.01970 0.02224 -0.84885 D4 2.31171 -0.00085 0.00465 -0.02225 -0.01760 2.29411 D5 1.15708 0.00106 0.00376 0.03732 0.04109 1.19817 D6 -1.94330 0.00030 0.00582 -0.00464 0.00124 -1.94206 D7 -1.61998 0.00148 0.01348 0.21248 0.22585 -1.39413 D8 1.57787 0.00005 0.01973 0.15183 0.17155 1.74942 D9 2.57178 0.00066 0.01293 0.19825 0.21113 2.78291 D10 -0.51356 -0.00078 0.01918 0.13761 0.15683 -0.35673 D11 0.51194 0.00141 0.01181 0.19799 0.20983 0.72177 D12 -2.57340 -0.00002 0.01807 0.13735 0.15553 -2.41787 D13 -3.10958 -0.00044 0.00107 -0.02297 -0.02194 -3.13152 D14 0.02970 -0.00054 0.00079 -0.02769 -0.02693 0.00277 D15 -0.00946 0.00034 -0.00101 0.01912 0.01815 0.00869 D16 3.12982 0.00024 -0.00128 0.01440 0.01315 -3.14021 D17 3.13995 -0.00010 -0.00010 -0.00371 -0.00382 3.13614 D18 -0.00365 -0.00008 -0.00018 -0.00353 -0.00372 -0.00737 D19 0.00057 -0.00001 0.00016 0.00081 0.00098 0.00155 D20 3.14015 0.00001 0.00008 0.00099 0.00108 3.14123 D21 -3.13859 0.00011 0.00018 0.00465 0.00484 -3.13376 D22 0.00462 0.00008 0.00014 0.00324 0.00338 0.00800 D23 0.00067 0.00002 -0.00010 -0.00012 -0.00021 0.00045 D24 -3.13931 -0.00002 -0.00014 -0.00153 -0.00167 -3.14098 D25 -0.00111 0.00000 -0.00011 -0.00068 -0.00080 -0.00190 D26 3.13954 0.00001 -0.00010 -0.00038 -0.00048 3.13906 D27 -3.14063 -0.00002 -0.00003 -0.00086 -0.00090 -3.14153 D28 0.00002 -0.00002 -0.00002 -0.00057 -0.00058 -0.00057 D29 0.00040 -0.00000 -0.00001 -0.00015 -0.00016 0.00024 D30 3.14109 -0.00001 0.00001 -0.00018 -0.00017 3.14092 D31 -3.14025 -0.00001 -0.00002 -0.00045 -0.00048 -3.14072 D32 0.00044 -0.00001 -0.00001 -0.00048 -0.00048 -0.00004 D33 0.00083 0.00001 0.00008 0.00085 0.00093 0.00176 D34 3.14003 0.00001 0.00003 0.00050 0.00053 3.14057 D35 -3.13985 0.00002 0.00006 0.00087 0.00093 -3.13892 D36 -0.00066 0.00001 0.00002 0.00052 0.00054 -0.00012 D37 -0.00137 -0.00002 -0.00002 -0.00071 -0.00073 -0.00211 D38 3.13863 0.00002 0.00002 0.00068 0.00070 3.13933 D39 -3.14058 -0.00002 0.00002 -0.00036 -0.00034 -3.14092 D40 -0.00057 0.00002 0.00006 0.00103 0.00109 0.00051 D41 0.07510 -0.00055 0.00408 -0.01981 -0.01580 0.05929 D42 -3.07614 -0.00045 0.00394 -0.01745 -0.01359 -3.08972 D43 -3.12428 0.00090 -0.00234 0.04223 0.03996 -3.08432 D44 0.00767 0.00101 -0.00248 0.04459 0.04218 0.04985 D45 3.13440 0.00017 -0.00038 0.00258 0.00218 3.13658 D46 0.00566 0.00017 0.00006 0.00534 0.00538 0.01103 D47 0.00257 0.00006 -0.00024 0.00015 -0.00009 0.00248 D48 -3.12618 0.00006 0.00020 0.00291 0.00310 -3.12307 D49 -3.13778 -0.00011 0.00025 -0.00260 -0.00238 -3.14016 D50 0.00111 -0.00007 0.00008 -0.00219 -0.00213 -0.00102 D51 -0.00532 -0.00005 0.00011 -0.00049 -0.00038 -0.00570 D52 3.13357 -0.00000 -0.00005 -0.00008 -0.00013 3.13344 D53 0.00213 -0.00004 0.00024 0.00006 0.00030 0.00243 D54 -3.13711 -0.00000 0.00023 0.00123 0.00147 -3.13565 D55 3.13118 -0.00006 -0.00018 -0.00273 -0.00293 3.12826 D56 -0.00806 -0.00002 -0.00020 -0.00155 -0.00176 -0.00982 D57 -0.00415 0.00002 -0.00011 0.00009 -0.00003 -0.00418 D58 3.14052 0.00002 -0.00012 -0.00013 -0.00025 3.14028 D59 3.13509 -0.00002 -0.00010 -0.00109 -0.00119 3.13389 D60 -0.00342 -0.00002 -0.00010 -0.00131 -0.00142 -0.00484 D61 0.00142 -0.00001 -0.00001 -0.00044 -0.00045 0.00097 D62 -3.13708 -0.00002 0.00004 -0.00047 -0.00042 -3.13750 D63 3.13992 -0.00001 -0.00001 -0.00022 -0.00023 3.13970 D64 0.00143 -0.00002 0.00005 -0.00024 -0.00020 0.00123 D65 0.00337 0.00002 0.00001 0.00064 0.00064 0.00401 D66 -3.13545 -0.00002 0.00018 0.00021 0.00038 -3.13506 D67 -3.14132 0.00003 -0.00005 0.00066 0.00061 -3.14071 D68 0.00305 -0.00002 0.00013 0.00023 0.00035 0.00341 Item Value Threshold Converged? Maximum Force 0.006014 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.661763 0.001800 NO RMS Displacement 0.169048 0.001200 NO Predicted change in Energy=-7.923944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323372 0.247875 -0.342218 2 6 0 0.166891 -0.301659 1.077102 3 6 0 1.306321 -0.135307 2.039137 4 6 0 1.155476 -0.653056 3.330171 5 6 0 2.176833 -0.534566 4.258749 6 6 0 3.365635 0.101387 3.910192 7 6 0 3.527169 0.617613 2.630213 8 6 0 2.502657 0.501459 1.698908 9 1 0 2.647264 0.912146 0.707511 10 1 0 4.451549 1.113888 2.357256 11 1 0 4.165014 0.194846 4.636951 12 1 0 2.050203 -0.936728 5.257602 13 1 0 0.224232 -1.144265 3.583422 14 8 0 -0.858084 -0.858828 1.407326 15 6 0 -1.004862 0.276250 -1.090966 16 6 0 -1.547099 -0.972606 -1.709936 17 6 0 -0.921503 -2.214337 -1.580739 18 6 0 -1.471758 -3.345100 -2.171845 19 6 0 -2.650535 -3.244891 -2.899833 20 6 0 -3.283438 -2.010987 -3.032804 21 6 0 -2.737688 -0.884430 -2.440819 22 1 0 -3.218032 0.081836 -2.527958 23 1 0 -4.205562 -1.933643 -3.597888 24 1 0 -3.078888 -4.127526 -3.361985 25 1 0 -0.981156 -4.305472 -2.060922 26 1 0 -0.008308 -2.315362 -1.006534 27 8 0 -1.599327 1.332135 -1.169236 28 1 0 0.692970 1.273939 -0.307961 29 1 0 1.075015 -0.361908 -0.854298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530015 0.000000 3 C 2.604586 1.500495 0.000000 4 C 3.871758 2.485377 1.399137 0.000000 5 C 5.021596 3.770542 2.417410 1.385448 0.000000 6 C 5.230660 4.291946 2.792425 2.406327 1.392543 7 C 4.385928 3.814274 2.418352 2.780192 2.408953 8 C 2.996628 2.547046 1.397300 2.410149 2.780700 9 H 2.635083 2.786068 2.160675 3.399064 3.863363 10 H 5.007892 4.690508 3.399139 3.864292 3.392257 11 H 6.289129 5.376246 3.876823 3.388794 2.151265 12 H 5.978563 4.628904 3.399140 2.143828 1.084195 13 H 4.166357 2.644789 2.138627 1.082884 2.154170 14 O 2.383596 1.212459 2.367977 2.791791 4.176898 15 C 1.525004 2.531305 3.912607 5.007706 6.276946 16 C 2.618948 3.339987 4.785251 5.727888 7.048741 17 C 3.024257 3.450660 4.731708 5.555940 6.820625 18 C 4.413558 4.743771 5.979370 6.664956 7.909732 19 C 5.252136 5.693551 7.051216 7.747017 9.049566 20 C 5.034957 5.631865 7.092859 7.876254 9.228278 21 C 3.880249 4.599128 6.081547 6.965241 8.316197 22 H 4.164921 4.959962 6.432362 7.347469 8.691599 23 H 5.989128 6.605850 8.086466 8.853171 10.218568 24 H 6.311775 6.699092 8.021221 8.647932 9.930133 25 H 5.038720 5.214952 6.279594 6.853409 8.008174 26 H 2.668616 2.902970 3.969509 4.787971 5.972376 27 O 2.357192 3.291632 4.570540 5.636895 6.870733 28 H 1.091139 2.162792 2.805538 4.142852 5.131021 29 H 1.095001 2.135094 2.911498 4.195357 5.233265 6 7 8 9 10 6 C 0.000000 7 C 1.389579 0.000000 8 C 2.407190 1.389405 0.000000 9 H 3.380910 2.134892 1.082795 0.000000 10 H 2.148483 1.084100 2.146316 2.453121 0.000000 11 H 1.084399 2.147691 3.389622 4.273006 2.474621 12 H 2.150246 3.391251 3.864893 4.947540 4.287598 13 H 3.395119 3.862928 3.383935 4.286115 4.947014 14 O 5.002614 4.785997 3.637303 3.989180 5.743359 15 C 6.644050 5.873926 4.487405 4.120305 6.508786 16 C 7.541502 6.863955 5.494871 5.195096 7.541836 17 C 7.341147 6.748536 5.464110 5.267550 7.446783 18 C 8.501165 7.984493 6.750905 6.586440 8.687975 19 C 9.683404 9.146823 7.857413 7.639409 9.852692 20 C 9.842636 9.239246 7.885453 7.596571 9.932151 21 C 8.863280 8.198777 6.820502 6.491332 8.871299 22 H 9.208410 8.508320 7.125219 6.749768 9.151662 23 H 10.855212 10.251502 8.887405 8.578823 10.940602 24 H 10.597175 10.102612 8.842725 8.645688 10.811550 25 H 8.600534 8.158952 7.027080 6.932041 8.854605 26 H 6.434155 5.858999 4.643150 4.517391 6.554782 27 O 7.208756 6.420850 5.073711 4.661771 7.006917 28 H 5.129408 4.134769 2.810554 2.231892 4.610414 29 H 5.306782 4.371994 3.049987 2.556253 4.888050 11 12 13 14 15 11 H 0.000000 12 H 2.477517 0.000000 13 H 4.293355 2.485985 0.000000 14 O 6.064009 4.825850 2.447096 0.000000 15 C 7.716429 7.149060 5.037702 2.747983 0.000000 16 C 8.618245 7.841458 5.584507 3.194528 1.495588 17 C 8.386684 7.564802 5.396880 3.281761 2.539655 18 C 9.521771 8.567447 6.390865 4.400979 3.807948 19 C 10.727842 9.693725 7.396588 5.240019 4.287036 20 C 10.916513 9.916279 7.538528 5.188889 3.767505 21 C 9.945198 9.065999 6.718033 4.282732 2.484345 22 H 10.288734 9.455512 7.120496 4.684086 2.645914 23 H 11.933548 10.887982 8.474516 6.116618 4.627393 24 H 11.624972 10.525495 8.249189 6.193762 5.371439 25 H 9.570654 8.608041 6.580639 4.891140 4.683327 26 H 7.454306 6.736282 4.742704 2.944543 2.777895 27 O 8.260318 7.731174 5.660891 3.462431 1.214252 28 H 6.137726 6.140409 4.605463 3.145898 2.119226 29 H 6.325494 6.215845 4.585769 3.016412 2.188412 16 17 18 19 20 16 C 0.000000 17 C 1.396409 0.000000 18 C 2.418216 1.389537 0.000000 19 C 2.792258 2.406575 1.389073 0.000000 20 C 2.417248 2.780033 2.409002 1.393114 0.000000 21 C 1.399810 2.409755 2.780256 2.406255 1.384709 22 H 2.138463 3.382851 3.862665 3.395211 2.153847 23 H 3.399321 3.864289 3.391091 2.150526 1.084258 24 H 3.876747 3.389313 2.147438 1.084488 2.151729 25 H 3.398747 2.146388 1.084117 2.148356 3.392598 26 H 2.160011 1.083440 2.135415 3.380824 3.863275 27 O 2.367893 3.634040 4.785189 5.004915 4.181577 28 H 3.468488 4.049019 5.430989 6.190045 5.833296 29 H 2.824987 2.818740 4.137804 5.135711 5.144071 21 22 23 24 25 21 C 0.000000 22 H 1.082587 0.000000 23 H 2.143434 2.486388 0.000000 24 H 3.388604 4.293448 2.477533 0.000000 25 H 3.864357 4.946738 4.287731 2.474856 0.000000 26 H 3.399155 4.285279 4.947502 4.273237 2.453305 27 O 2.797491 2.455520 4.832817 6.066725 5.741068 28 H 4.580072 4.652465 6.716236 7.261529 6.083207 29 H 4.162546 4.629071 6.154847 6.141929 4.608197 26 27 28 29 26 H 0.000000 27 O 3.982719 0.000000 28 H 3.723289 2.449451 0.000000 29 H 2.238916 3.181364 1.766476 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081539 -1.047386 0.543848 2 6 0 0.884492 -0.135474 -0.386005 3 6 0 2.352502 0.036877 -0.127693 4 6 0 3.073026 0.883032 -0.977665 5 6 0 4.429770 1.085270 -0.783212 6 6 0 5.086616 0.446428 0.265412 7 6 0 4.380581 -0.394591 1.116958 8 6 0 3.020424 -0.600004 0.921454 9 1 0 2.488630 -1.260702 1.594595 10 1 0 4.890358 -0.893574 1.933301 11 1 0 6.148667 0.604019 0.417510 12 1 0 4.980543 1.740884 -1.448265 13 1 0 2.545735 1.371298 -1.787726 14 8 0 0.337702 0.432063 -1.307406 15 6 0 -1.301368 -1.358074 -0.018893 16 6 0 -2.409816 -0.363021 0.115265 17 6 0 -2.228577 0.899367 0.684024 18 6 0 -3.292240 1.788438 0.778829 19 6 0 -4.547306 1.423140 0.308841 20 6 0 -4.737892 0.166794 -0.262158 21 6 0 -3.677491 -0.718256 -0.360421 22 1 0 -3.804613 -1.696511 -0.806349 23 1 0 -5.716735 -0.116744 -0.632413 24 1 0 -5.377384 2.116975 0.384205 25 1 0 -3.139730 2.768224 1.217086 26 1 0 -1.254624 1.207638 1.044893 27 8 0 -1.471959 -2.426323 -0.570393 28 1 0 0.596861 -2.000851 0.670077 29 1 0 0.030788 -0.561808 1.523983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2901243 0.2125981 0.1994897 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.4294322844 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.07D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 4.49D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.996340 -0.085202 -0.005730 0.003800 Ang= -9.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484134008 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0041 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 0.001157598 -0.001987499 0.001190957 2 6 0.001434674 0.003012165 0.000470901 3 6 -0.001577901 -0.001009663 -0.001120207 4 6 -0.001047786 -0.000492336 0.000331349 5 6 -0.000166729 -0.000468573 0.001280560 6 6 0.001012565 0.000091935 0.000878515 7 6 0.001173386 0.000727879 -0.000298806 8 6 0.000410258 0.000322411 -0.001283790 9 1 -0.000279164 -0.000204017 0.000228604 10 1 -0.000514427 -0.000231291 0.000026993 11 1 -0.000386715 -0.000053669 -0.000334972 12 1 -0.000051983 0.000151830 -0.000515129 13 1 0.000260767 0.000211726 -0.000217035 14 8 -0.000407950 -0.001171871 0.002292300 15 6 -0.000605766 -0.001346235 0.000140667 16 6 0.000235958 0.002090000 0.000105316 17 6 0.001501371 -0.000459383 0.000211738 18 6 0.001282896 -0.000800648 0.000409111 19 6 -0.000962839 -0.000810142 -0.000732284 20 6 -0.001312700 -0.000468475 -0.000871681 21 6 0.000470927 0.001191106 0.000330732 22 1 0.000147597 -0.000136411 0.000042233 23 1 0.000436190 0.000081748 0.000279986 24 1 0.000170669 0.000425962 0.000225594 25 1 -0.000190745 0.000501231 0.000001402 26 1 -0.000952559 0.000106379 -0.000524993 27 8 -0.000830652 0.000423665 -0.001473102 28 1 -0.000259234 -0.000581822 -0.000036450 29 1 -0.000147706 0.000883998 -0.001038509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012165 RMS 0.000867318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004200826 RMS 0.000739899 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.24D-04 DEPred=-7.92D-04 R= 5.35D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 2.9133D+00 1.4357D+00 Trust test= 5.35D-01 RLast= 4.79D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00429 0.01201 0.02478 0.02532 Eigenvalues --- 0.02704 0.02713 0.02763 0.02795 0.02812 Eigenvalues --- 0.02813 0.02816 0.02819 0.02837 0.02838 Eigenvalues --- 0.02854 0.02854 0.02858 0.02858 0.02864 Eigenvalues --- 0.02864 0.02870 0.02870 0.03383 0.04714 Eigenvalues --- 0.06252 0.09427 0.13208 0.15551 0.15969 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16058 0.21274 0.21992 Eigenvalues --- 0.22000 0.22001 0.22014 0.23273 0.23495 Eigenvalues --- 0.24867 0.24972 0.24998 0.25179 0.25938 Eigenvalues --- 0.28156 0.28797 0.31416 0.31956 0.32666 Eigenvalues --- 0.32755 0.33218 0.33222 0.33225 0.33242 Eigenvalues --- 0.33251 0.33253 0.33287 0.33475 0.35097 Eigenvalues --- 0.44496 0.50259 0.50275 0.50377 0.50977 Eigenvalues --- 0.52117 0.53666 0.55800 0.56124 0.56371 Eigenvalues --- 0.56549 0.56577 0.56920 0.56928 0.99215 Eigenvalues --- 0.99703 RFO step: Lambda=-3.07297954D-04 EMin= 2.76134288D-03 Quartic linear search produced a step of -0.27793. Iteration 1 RMS(Cart)= 0.06730103 RMS(Int)= 0.00096758 Iteration 2 RMS(Cart)= 0.00234784 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89131 0.00131 0.00082 0.00298 0.00380 2.89511 R2 2.88184 0.00146 0.00052 0.00337 0.00390 2.88574 R3 2.06195 -0.00064 0.00167 -0.00393 -0.00226 2.05970 R4 2.06925 -0.00011 -0.00163 0.00094 -0.00069 2.06856 R5 2.83552 -0.00165 -0.00222 -0.00117 -0.00340 2.83213 R6 2.29122 0.00151 -0.00075 0.00255 0.00180 2.29302 R7 2.64399 0.00055 -0.00009 0.00132 0.00123 2.64522 R8 2.64051 0.00068 0.00014 0.00141 0.00155 2.64206 R9 2.61812 0.00075 -0.00036 0.00190 0.00155 2.61967 R10 2.04635 -0.00037 0.00048 -0.00185 -0.00137 2.04498 R11 2.63153 0.00102 -0.00032 0.00224 0.00192 2.63344 R12 2.04883 -0.00052 0.00034 -0.00206 -0.00172 2.04711 R13 2.62592 0.00101 -0.00014 0.00207 0.00193 2.62785 R14 2.04922 -0.00051 0.00030 -0.00197 -0.00167 2.04755 R15 2.62559 0.00075 -0.00047 0.00198 0.00151 2.62710 R16 2.04865 -0.00055 0.00033 -0.00211 -0.00178 2.04687 R17 2.04619 -0.00032 0.00037 -0.00155 -0.00117 2.04501 R18 2.82625 -0.00152 -0.00104 -0.00208 -0.00312 2.82314 R19 2.29460 0.00087 -0.00050 0.00174 0.00124 2.29585 R20 2.63883 0.00068 0.00075 0.00056 0.00132 2.64015 R21 2.64526 -0.00001 0.00013 0.00033 0.00046 2.64572 R22 2.62584 0.00029 -0.00025 0.00106 0.00081 2.62665 R23 2.04741 -0.00109 -0.00061 -0.00210 -0.00271 2.04469 R24 2.62497 0.00130 -0.00032 0.00272 0.00241 2.62737 R25 2.04868 -0.00053 0.00033 -0.00206 -0.00174 2.04695 R26 2.63260 0.00058 -0.00038 0.00175 0.00137 2.63397 R27 2.04939 -0.00051 0.00026 -0.00192 -0.00166 2.04773 R28 2.61672 0.00111 -0.00048 0.00257 0.00209 2.61881 R29 2.04895 -0.00051 0.00032 -0.00200 -0.00168 2.04727 R30 2.04579 -0.00019 0.00067 -0.00168 -0.00100 2.04479 A1 1.95311 0.00420 0.00144 0.01550 0.01692 1.97003 A2 1.92119 -0.00185 -0.00371 -0.00435 -0.00800 1.91319 A3 1.87970 0.00037 -0.00045 0.01061 0.01016 1.88985 A4 1.86810 -0.00098 -0.00057 -0.00733 -0.00790 1.86019 A5 1.95910 -0.00211 0.00541 -0.01147 -0.00622 1.95288 A6 1.88161 0.00018 -0.00251 -0.00388 -0.00641 1.87520 A7 2.06835 -0.00137 -0.00115 -0.00307 -0.00415 2.06420 A8 2.09921 0.00311 0.00132 0.00832 0.00971 2.10892 A9 2.11563 -0.00174 -0.00038 -0.00525 -0.00556 2.11007 A10 2.05863 0.00014 0.00003 0.00078 0.00081 2.05944 A11 2.14667 -0.00045 0.00034 -0.00164 -0.00130 2.14537 A12 2.07787 0.00031 -0.00037 0.00085 0.00048 2.07835 A13 2.10287 -0.00011 0.00021 -0.00044 -0.00024 2.10263 A14 2.06732 -0.00010 -0.00003 -0.00073 -0.00076 2.06656 A15 2.11299 0.00020 -0.00017 0.00117 0.00099 2.11399 A16 2.09513 -0.00005 0.00004 -0.00009 -0.00005 2.09508 A17 2.09399 -0.00010 -0.00024 -0.00054 -0.00078 2.09321 A18 2.09406 0.00015 0.00020 0.00063 0.00083 2.09489 A19 2.09377 0.00003 -0.00008 0.00024 0.00015 2.09392 A20 2.09546 -0.00003 0.00001 -0.00015 -0.00014 2.09531 A21 2.09396 0.00000 0.00007 -0.00008 -0.00001 2.09395 A22 2.09514 -0.00010 0.00006 -0.00035 -0.00029 2.09485 A23 2.09567 0.00018 0.00014 0.00075 0.00088 2.09656 A24 2.09237 -0.00008 -0.00020 -0.00039 -0.00059 2.09177 A25 2.10158 -0.00008 0.00014 -0.00019 -0.00005 2.10153 A26 2.10613 -0.00022 0.00003 -0.00150 -0.00146 2.10466 A27 2.07548 0.00030 -0.00018 0.00169 0.00152 2.07699 A28 2.09837 0.00051 0.00561 -0.00600 -0.00034 2.09803 A29 2.06489 0.00110 -0.00200 0.00654 0.00460 2.06949 A30 2.11992 -0.00162 -0.00400 -0.00055 -0.00449 2.11544 A31 2.14339 0.00049 0.00485 -0.00408 0.00077 2.14415 A32 2.06220 -0.00061 -0.00342 0.00272 -0.00071 2.06148 A33 2.07758 0.00013 -0.00143 0.00141 -0.00003 2.07755 A34 2.10234 0.00004 0.00047 -0.00024 0.00023 2.10257 A35 2.10547 -0.00004 0.00143 -0.00196 -0.00053 2.10494 A36 2.07527 -0.00000 -0.00189 0.00220 0.00030 2.07557 A37 2.09472 -0.00004 0.00029 -0.00037 -0.00008 2.09465 A38 2.09226 -0.00006 -0.00028 -0.00029 -0.00056 2.09170 A39 2.09619 0.00010 -0.00001 0.00065 0.00064 2.09683 A40 2.09376 -0.00008 -0.00035 0.00022 -0.00013 2.09363 A41 2.09417 0.00007 0.00017 -0.00001 0.00016 2.09434 A42 2.09525 0.00001 0.00017 -0.00021 -0.00004 2.09522 A43 2.09524 -0.00018 0.00002 -0.00042 -0.00040 2.09483 A44 2.09359 0.00021 0.00026 0.00077 0.00103 2.09462 A45 2.09435 -0.00003 -0.00028 -0.00034 -0.00062 2.09373 A46 2.10272 0.00013 0.00100 -0.00059 0.00042 2.10313 A47 2.06648 -0.00014 -0.00048 -0.00021 -0.00069 2.06579 A48 2.11399 0.00001 -0.00052 0.00079 0.00027 2.11426 D1 -2.92386 -0.00041 -0.00393 -0.04852 -0.05236 -2.97622 D2 0.21910 -0.00007 0.00715 -0.05780 -0.05058 0.16852 D3 -0.84885 -0.00017 -0.00618 -0.05067 -0.05684 -0.90569 D4 2.29411 0.00017 0.00489 -0.05995 -0.05505 2.23905 D5 1.19817 -0.00075 -0.01142 -0.05159 -0.06310 1.13507 D6 -1.94206 -0.00041 -0.00034 -0.06088 -0.06132 -2.00337 D7 -1.39413 -0.00176 -0.06277 0.01849 -0.04427 -1.43840 D8 1.74942 -0.00070 -0.04768 0.02407 -0.02358 1.72584 D9 2.78291 -0.00134 -0.05868 0.01939 -0.03926 2.74365 D10 -0.35673 -0.00029 -0.04359 0.02497 -0.01857 -0.37530 D11 0.72177 0.00024 -0.05832 0.03521 -0.02318 0.69859 D12 -2.41787 0.00129 -0.04323 0.04079 -0.00249 -2.42036 D13 -3.13152 -0.00001 0.00610 -0.01037 -0.00427 -3.13579 D14 0.00277 -0.00000 0.00749 -0.01180 -0.00431 -0.00154 D15 0.00869 -0.00034 -0.00504 -0.00099 -0.00604 0.00265 D16 -3.14021 -0.00034 -0.00366 -0.00241 -0.00608 3.13690 D17 3.13614 0.00002 0.00106 -0.00093 0.00013 3.13626 D18 -0.00737 0.00000 0.00103 -0.00117 -0.00014 -0.00751 D19 0.00155 0.00002 -0.00027 0.00045 0.00017 0.00173 D20 3.14123 -0.00000 -0.00030 0.00020 -0.00010 3.14113 D21 -3.13376 -0.00004 -0.00134 0.00080 -0.00055 -3.13431 D22 0.00800 -0.00001 -0.00094 0.00104 0.00010 0.00810 D23 0.00045 -0.00004 0.00006 -0.00065 -0.00059 -0.00013 D24 -3.14098 -0.00000 0.00046 -0.00040 0.00006 -3.14092 D25 -0.00190 -0.00001 0.00022 -0.00015 0.00007 -0.00184 D26 3.13906 -0.00001 0.00013 -0.00006 0.00007 3.13913 D27 -3.14153 0.00002 0.00025 0.00010 0.00035 -3.14118 D28 -0.00057 0.00002 0.00016 0.00019 0.00035 -0.00022 D29 0.00024 0.00000 0.00005 0.00005 0.00010 0.00034 D30 3.14092 -0.00000 0.00005 -0.00017 -0.00012 3.14080 D31 -3.14072 0.00000 0.00013 -0.00004 0.00010 -3.14063 D32 -0.00004 -0.00000 0.00013 -0.00026 -0.00012 -0.00017 D33 0.00176 -0.00002 -0.00026 -0.00025 -0.00051 0.00125 D34 3.14057 -0.00000 -0.00015 0.00009 -0.00006 3.14050 D35 -3.13892 -0.00001 -0.00026 -0.00003 -0.00029 -3.13921 D36 -0.00012 0.00000 -0.00015 0.00031 0.00016 0.00004 D37 -0.00211 0.00004 0.00020 0.00055 0.00076 -0.00135 D38 3.13933 0.00000 -0.00019 0.00031 0.00012 3.13945 D39 -3.14092 0.00002 0.00009 0.00021 0.00031 -3.14061 D40 0.00051 -0.00001 -0.00030 -0.00002 -0.00033 0.00019 D41 0.05929 0.00017 0.00439 -0.00327 0.00111 0.06041 D42 -3.08972 0.00045 0.00378 0.00533 0.00910 -3.08063 D43 -3.08432 -0.00091 -0.01111 -0.00902 -0.02012 -3.10444 D44 0.04985 -0.00063 -0.01172 -0.00042 -0.01214 0.03772 D45 3.13658 0.00019 -0.00061 0.00720 0.00661 -3.14000 D46 0.01103 0.00019 -0.00149 0.00774 0.00625 0.01728 D47 0.00248 -0.00009 0.00003 -0.00147 -0.00144 0.00103 D48 -3.12307 -0.00009 -0.00086 -0.00094 -0.00180 -3.12487 D49 -3.14016 -0.00013 0.00066 -0.00548 -0.00481 3.13822 D50 -0.00102 -0.00016 0.00059 -0.00536 -0.00476 -0.00578 D51 -0.00570 0.00014 0.00011 0.00276 0.00286 -0.00284 D52 3.13344 0.00011 0.00004 0.00288 0.00291 3.13635 D53 0.00243 -0.00001 -0.00008 -0.00092 -0.00100 0.00143 D54 -3.13565 0.00003 -0.00041 0.00071 0.00030 -3.13535 D55 3.12826 -0.00002 0.00081 -0.00148 -0.00066 3.12760 D56 -0.00982 0.00002 0.00049 0.00015 0.00064 -0.00918 D57 -0.00418 0.00007 0.00001 0.00205 0.00206 -0.00212 D58 3.14028 0.00003 0.00007 0.00109 0.00116 3.14143 D59 3.13389 0.00003 0.00033 0.00042 0.00076 3.13465 D60 -0.00484 -0.00001 0.00039 -0.00054 -0.00015 -0.00499 D61 0.00097 -0.00002 0.00013 -0.00077 -0.00065 0.00032 D62 -3.13750 -0.00006 0.00012 -0.00181 -0.00169 -3.13919 D63 3.13970 0.00001 0.00006 0.00020 0.00026 3.13995 D64 0.00123 -0.00002 0.00006 -0.00084 -0.00078 0.00044 D65 0.00401 -0.00008 -0.00018 -0.00166 -0.00183 0.00218 D66 -3.13506 -0.00005 -0.00011 -0.00178 -0.00188 -3.13694 D67 -3.14071 -0.00005 -0.00017 -0.00062 -0.00079 -3.14149 D68 0.00341 -0.00002 -0.00010 -0.00074 -0.00084 0.00257 Item Value Threshold Converged? Maximum Force 0.004201 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.236307 0.001800 NO RMS Displacement 0.067157 0.001200 NO Predicted change in Energy=-2.705206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266702 0.258096 -0.294000 2 6 0 0.117271 -0.254003 1.142149 3 6 0 1.286647 -0.117855 2.069574 4 6 0 1.146261 -0.594068 3.378360 5 6 0 2.197390 -0.499915 4.277248 6 6 0 3.405670 0.069871 3.880501 7 6 0 3.556757 0.544600 2.582207 8 6 0 2.502543 0.452302 1.680663 9 1 0 2.637578 0.828801 0.675122 10 1 0 4.494495 0.988840 2.271521 11 1 0 4.227135 0.144237 4.583118 12 1 0 2.078414 -0.869206 5.288671 13 1 0 0.200362 -1.032881 3.667818 14 8 0 -0.920017 -0.759592 1.517358 15 6 0 -1.054464 0.272131 -1.059672 16 6 0 -1.564211 -0.976568 -1.702140 17 6 0 -0.917367 -2.209085 -1.582128 18 6 0 -1.434777 -3.339989 -2.202886 19 6 0 -2.603075 -3.249516 -2.951188 20 6 0 -3.256356 -2.024629 -3.076314 21 6 0 -2.741581 -0.897592 -2.455610 22 1 0 -3.236238 0.061312 -2.537244 23 1 0 -4.167974 -1.953547 -3.657335 24 1 0 -3.006109 -4.131321 -3.435130 25 1 0 -0.928179 -4.291698 -2.098358 26 1 0 -0.014403 -2.302273 -0.993312 27 8 0 -1.661500 1.320468 -1.151898 28 1 0 0.629118 1.285931 -0.280162 29 1 0 1.024270 -0.350150 -0.798339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532024 0.000000 3 C 2.601559 1.498697 0.000000 4 C 3.871180 2.484976 1.399788 0.000000 5 C 5.019806 3.770440 2.418522 1.386267 0.000000 6 C 5.226376 4.291507 2.793735 2.407881 1.393558 7 C 4.379396 3.813345 2.419719 2.782251 2.410821 8 C 2.989314 2.545268 1.398118 2.411756 2.782461 9 H 2.624111 2.782540 2.160016 3.399423 3.864526 10 H 4.999012 4.688308 3.399389 3.865406 3.393527 11 H 6.283651 5.374927 3.877249 3.389443 2.151361 12 H 5.976565 4.627980 3.399118 2.143338 1.083285 13 H 4.167376 2.644345 2.138147 1.082159 2.154897 14 O 2.392699 1.213412 2.363500 2.785719 4.171649 15 C 1.527066 2.549077 3.927477 5.028879 6.297089 16 C 2.619063 3.382227 4.805269 5.771000 7.080249 17 C 3.024611 3.509203 4.750352 5.610105 6.852390 18 C 4.414192 4.808474 6.003516 6.734400 7.953037 19 C 5.253533 5.755761 7.081334 7.821259 9.102475 20 C 5.036272 5.684356 7.124242 7.943069 9.281324 21 C 3.880456 4.640163 6.108347 7.017310 8.359603 22 H 4.164307 4.988324 6.458433 7.391224 8.733647 23 H 5.989135 6.654835 8.119122 8.921339 10.275628 24 H 6.312287 6.763178 8.052169 8.727999 9.987206 25 H 5.038261 5.281745 6.300641 6.926053 8.049544 26 H 2.668997 2.961915 3.980664 4.834937 5.993273 27 O 2.362749 3.302368 4.597632 5.663233 6.905103 28 H 1.089946 2.157858 2.814999 4.145675 5.139914 29 H 1.094637 2.144151 2.889243 4.185593 5.211547 6 7 8 9 10 6 C 0.000000 7 C 1.390598 0.000000 8 C 2.408563 1.390204 0.000000 9 H 3.382364 2.136031 1.082173 0.000000 10 H 2.149153 1.083156 2.145893 2.454025 0.000000 11 H 1.083516 2.147869 3.390187 4.274078 2.475543 12 H 2.150911 3.392536 3.865746 4.947800 4.288704 13 H 3.396365 3.864245 3.384464 4.285104 4.947381 14 O 4.998402 4.782920 3.634456 3.986080 5.739574 15 C 6.658754 5.882251 4.493796 4.117107 6.511641 16 C 7.547226 6.847911 5.479371 5.154198 7.507378 17 C 7.329570 6.703898 5.424442 5.192452 7.373301 18 C 8.489091 7.931113 6.705663 6.499678 8.597403 19 C 9.684798 9.108090 7.824630 7.566191 9.778335 20 C 9.857321 9.221621 7.869494 7.546773 9.887164 21 C 8.880933 8.193203 6.814088 6.458890 8.846761 22 H 9.235933 8.519808 7.132827 6.738698 9.151435 23 H 10.875352 10.239341 8.875705 8.533885 10.901713 24 H 10.596196 10.057027 8.804895 8.564355 10.725715 25 H 8.576263 8.087776 6.968242 6.828347 8.739869 26 H 6.409213 5.800190 4.590517 4.429481 6.466894 27 O 7.250188 6.463413 5.110417 4.697000 7.051669 28 H 5.147733 4.160985 2.837163 2.270562 4.641173 29 H 5.266785 4.317656 2.995775 2.482695 4.822799 11 12 13 14 15 11 H 0.000000 12 H 2.478281 0.000000 13 H 4.293982 2.486168 0.000000 14 O 6.058792 4.819274 2.440167 0.000000 15 C 7.729989 7.170706 5.062293 2.779138 0.000000 16 C 8.619765 7.883634 5.652729 3.290476 1.493939 17 C 8.367453 7.614318 5.494971 3.421673 2.539328 18 C 9.499838 8.635433 6.516256 4.556714 3.807753 19 C 10.720778 9.771258 7.522232 5.385193 4.286960 20 C 10.925818 9.988380 7.643021 5.306658 3.766998 21 C 9.959523 9.121789 6.794829 4.372826 2.482590 22 H 10.315443 9.505595 7.177066 4.741156 2.643445 23 H 11.949210 10.964679 8.578337 6.225127 4.625521 24 H 11.614323 10.611242 8.386516 6.344089 5.370484 25 H 9.533987 8.678781 6.718801 5.054626 4.682238 26 H 7.421093 6.774723 4.835661 3.082769 2.777352 27 O 8.303610 7.762896 5.677538 3.464299 1.214911 28 H 6.156353 6.144671 4.598616 3.132900 2.114208 29 H 6.281945 6.199381 4.592549 3.051286 2.185558 16 17 18 19 20 16 C 0.000000 17 C 1.397107 0.000000 18 C 2.419351 1.389963 0.000000 19 C 2.793860 2.407994 1.390346 0.000000 20 C 2.418706 2.781634 2.410643 1.393837 0.000000 21 C 1.400055 2.410548 2.781530 2.407557 1.385813 22 H 2.137818 3.382915 3.863406 3.396149 2.154565 23 H 3.399538 3.865001 3.392346 2.151067 1.083368 24 H 3.877472 3.389904 2.147956 1.083612 2.151633 25 H 3.398766 2.145667 1.083198 2.149125 3.393583 26 H 2.159129 1.082004 2.134803 3.381090 3.863449 27 O 2.364023 3.632708 4.782869 5.000876 4.175717 28 H 3.457110 4.037557 5.418086 6.176709 5.820238 29 H 2.812381 2.799985 4.118106 5.118468 5.129991 21 22 23 24 25 21 C 0.000000 22 H 1.082056 0.000000 23 H 2.143312 2.486442 0.000000 24 H 3.389165 4.293871 2.478306 0.000000 25 H 3.864714 4.946559 4.288780 2.475979 0.000000 26 H 3.398374 4.283746 4.946795 4.272961 2.452331 27 O 2.790345 2.446315 4.824811 6.061610 5.738462 28 H 4.567489 4.640591 6.701612 7.246745 6.069675 29 H 4.150647 4.620067 6.140370 6.123224 4.586710 26 27 28 29 26 H 0.000000 27 O 3.982754 0.000000 28 H 3.714554 2.451131 0.000000 29 H 2.219829 3.182660 1.761083 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076416 -1.008132 0.552917 2 6 0 0.911214 -0.197918 -0.443960 3 6 0 2.364875 0.012724 -0.146312 4 6 0 3.120629 0.759837 -1.057391 5 6 0 4.468280 0.991529 -0.829594 6 6 0 5.080285 0.481542 0.313808 7 6 0 4.338633 -0.260541 1.226511 8 6 0 2.987540 -0.494978 0.997917 9 1 0 2.426677 -1.076277 1.718072 10 1 0 4.812070 -0.658943 2.115533 11 1 0 6.133774 0.661882 0.491700 12 1 0 5.045387 1.568978 -1.541639 13 1 0 2.627776 1.147198 -1.939500 14 8 0 0.407196 0.263777 -1.446543 15 6 0 -1.317068 -1.343274 0.025839 16 6 0 -2.419705 -0.340213 0.125417 17 6 0 -2.227642 0.949998 0.625792 18 6 0 -3.290053 1.843347 0.697973 19 6 0 -4.555368 1.455073 0.272200 20 6 0 -4.757139 0.170352 -0.229360 21 6 0 -3.697387 -0.719559 -0.303277 22 1 0 -3.832762 -1.719698 -0.693458 23 1 0 -5.742225 -0.132423 -0.563454 24 1 0 -5.383446 2.151712 0.328741 25 1 0 -3.128533 2.843124 1.082258 26 1 0 -1.247753 1.274996 0.949713 27 8 0 -1.509082 -2.444642 -0.449689 28 1 0 0.569371 -1.958917 0.755363 29 1 0 0.033692 -0.453443 1.495639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2716236 0.2107384 0.1991278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1055.1935405204 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.12D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.97D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999428 0.033727 0.001622 0.001610 Ang= 3.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484412164 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0041 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 -0.000391351 -0.001881432 0.000734679 2 6 -0.000071091 0.001082060 0.000094256 3 6 -0.000125588 -0.000390775 -0.000496971 4 6 0.000038508 0.000108043 0.000087768 5 6 -0.000001550 0.000060804 -0.000091316 6 6 -0.000027417 -0.000006456 -0.000045178 7 6 -0.000042661 0.000045201 0.000026610 8 6 0.000189535 -0.000089599 -0.000003037 9 1 -0.000067874 0.000027488 -0.000076202 10 1 0.000058847 0.000028197 -0.000027071 11 1 0.000048506 -0.000007050 0.000042262 12 1 -0.000020940 -0.000032014 0.000054877 13 1 -0.000070312 -0.000016576 -0.000018960 14 8 0.000165737 0.000017616 -0.000467480 15 6 -0.000233706 -0.000201930 0.000041763 16 6 0.000032144 0.000719851 0.000076925 17 6 0.000067926 -0.000238925 -0.000073386 18 6 0.000153497 0.000050921 0.000190130 19 6 -0.000088741 0.000150088 -0.000095517 20 6 0.000032280 -0.000184520 -0.000008705 21 6 0.000213505 -0.000018462 0.000154996 22 1 -0.000042360 0.000109900 0.000005455 23 1 -0.000047990 0.000029738 -0.000018419 24 1 -0.000011021 -0.000049145 -0.000019325 25 1 0.000020769 -0.000068067 -0.000015864 26 1 0.000017012 -0.000000404 0.000063862 27 8 0.000191420 -0.000271263 -0.000232637 28 1 0.000239429 0.000601057 0.000462306 29 1 -0.000226515 0.000425654 -0.000345822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881432 RMS 0.000308295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147624 RMS 0.000193970 Search for a local minimum. Step number 7 out of a maximum of 156 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 5 6 7 DE= -2.78D-04 DEPred=-2.71D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.9133D+00 4.8451D-01 Trust test= 1.03D+00 RLast= 1.62D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00477 0.01220 0.02481 0.02501 Eigenvalues --- 0.02711 0.02724 0.02757 0.02794 0.02811 Eigenvalues --- 0.02813 0.02816 0.02819 0.02837 0.02839 Eigenvalues --- 0.02854 0.02854 0.02858 0.02858 0.02864 Eigenvalues --- 0.02865 0.02870 0.02870 0.03459 0.04558 Eigenvalues --- 0.06217 0.09479 0.12462 0.15542 0.15963 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16080 0.20526 0.21984 Eigenvalues --- 0.21999 0.22001 0.22017 0.23271 0.23489 Eigenvalues --- 0.24323 0.24930 0.25007 0.25208 0.26436 Eigenvalues --- 0.28327 0.30109 0.31714 0.32396 0.32814 Eigenvalues --- 0.33218 0.33222 0.33225 0.33241 0.33251 Eigenvalues --- 0.33252 0.33283 0.33469 0.34456 0.35862 Eigenvalues --- 0.44169 0.50267 0.50276 0.50389 0.51040 Eigenvalues --- 0.51963 0.53761 0.55806 0.56115 0.56390 Eigenvalues --- 0.56553 0.56615 0.56893 0.56927 0.99212 Eigenvalues --- 1.01050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.06942358D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.69523 -0.69523 Iteration 1 RMS(Cart)= 0.07138529 RMS(Int)= 0.00066424 Iteration 2 RMS(Cart)= 0.00178785 RMS(Int)= 0.00002520 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00002520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89511 -0.00115 0.00264 -0.00647 -0.00383 2.89127 R2 2.88574 -0.00030 0.00271 -0.00202 0.00069 2.88643 R3 2.05970 0.00065 -0.00157 0.00259 0.00103 2.06072 R4 2.06856 -0.00023 -0.00048 -0.00010 -0.00058 2.06799 R5 2.83213 -0.00038 -0.00236 0.00092 -0.00144 2.83069 R6 2.29302 -0.00029 0.00125 -0.00057 0.00068 2.29370 R7 2.64522 -0.00003 0.00086 -0.00061 0.00025 2.64546 R8 2.64206 0.00011 0.00108 -0.00055 0.00053 2.64259 R9 2.61967 -0.00001 0.00108 -0.00053 0.00054 2.62021 R10 2.04498 0.00006 -0.00095 0.00064 -0.00032 2.04467 R11 2.63344 0.00005 0.00133 -0.00055 0.00079 2.63423 R12 2.04711 0.00006 -0.00119 0.00078 -0.00041 2.04670 R13 2.62785 0.00002 0.00134 -0.00069 0.00065 2.62849 R14 2.04755 0.00006 -0.00116 0.00077 -0.00039 2.04716 R15 2.62710 -0.00000 0.00105 -0.00045 0.00060 2.62770 R16 2.04687 0.00007 -0.00124 0.00082 -0.00042 2.04645 R17 2.04501 0.00007 -0.00082 0.00062 -0.00019 2.04482 R18 2.82314 -0.00065 -0.00217 -0.00024 -0.00241 2.82073 R19 2.29585 -0.00031 0.00086 -0.00064 0.00023 2.29608 R20 2.64015 0.00024 0.00092 -0.00028 0.00064 2.64079 R21 2.64572 -0.00020 0.00032 -0.00096 -0.00063 2.64509 R22 2.62665 -0.00010 0.00056 -0.00055 0.00001 2.62666 R23 2.04469 0.00005 -0.00189 0.00110 -0.00079 2.04390 R24 2.62737 0.00015 0.00167 -0.00050 0.00117 2.62854 R25 2.04695 0.00007 -0.00121 0.00081 -0.00040 2.04655 R26 2.63397 -0.00003 0.00095 -0.00059 0.00036 2.63433 R27 2.04773 0.00005 -0.00115 0.00074 -0.00041 2.04732 R28 2.61881 0.00012 0.00145 -0.00036 0.00109 2.61990 R29 2.04727 0.00005 -0.00117 0.00073 -0.00044 2.04683 R30 2.04479 0.00012 -0.00070 0.00071 0.00001 2.04480 A1 1.97003 0.00035 0.01176 -0.00236 0.00937 1.97940 A2 1.91319 -0.00057 -0.00556 -0.00194 -0.00744 1.90575 A3 1.88985 0.00043 0.00706 0.00244 0.00949 1.89934 A4 1.86019 0.00029 -0.00549 0.00467 -0.00081 1.85938 A5 1.95288 -0.00054 -0.00432 -0.00507 -0.00957 1.94330 A6 1.87520 0.00001 -0.00446 0.00249 -0.00200 1.87320 A7 2.06420 -0.00044 -0.00289 -0.00007 -0.00297 2.06122 A8 2.10892 -0.00020 0.00675 -0.00473 0.00200 2.11091 A9 2.11007 0.00063 -0.00387 0.00477 0.00088 2.11095 A10 2.05944 0.00014 0.00057 0.00047 0.00104 2.06048 A11 2.14537 -0.00015 -0.00090 -0.00067 -0.00157 2.14380 A12 2.07835 0.00002 0.00033 0.00021 0.00054 2.07889 A13 2.10263 -0.00004 -0.00017 -0.00031 -0.00048 2.10216 A14 2.06656 -0.00002 -0.00053 0.00025 -0.00027 2.06629 A15 2.11399 0.00006 0.00069 0.00006 0.00075 2.11473 A16 2.09508 0.00004 -0.00003 0.00017 0.00014 2.09522 A17 2.09321 -0.00004 -0.00054 0.00016 -0.00038 2.09284 A18 2.09489 -0.00000 0.00058 -0.00034 0.00024 2.09513 A19 2.09392 0.00001 0.00011 0.00009 0.00019 2.09412 A20 2.09531 -0.00001 -0.00010 -0.00006 -0.00016 2.09515 A21 2.09395 -0.00000 -0.00001 -0.00002 -0.00003 2.09392 A22 2.09485 -0.00005 -0.00020 -0.00016 -0.00037 2.09449 A23 2.09656 0.00003 0.00061 -0.00018 0.00043 2.09699 A24 2.09177 0.00002 -0.00041 0.00035 -0.00006 2.09171 A25 2.10153 0.00002 -0.00004 0.00001 -0.00003 2.10150 A26 2.10466 -0.00009 -0.00102 -0.00007 -0.00109 2.10357 A27 2.07699 0.00006 0.00105 0.00006 0.00112 2.07811 A28 2.09803 -0.00048 -0.00023 -0.00328 -0.00356 2.09448 A29 2.06949 0.00037 0.00320 0.00091 0.00405 2.07354 A30 2.11544 0.00011 -0.00312 0.00255 -0.00062 2.11481 A31 2.14415 -0.00015 0.00053 -0.00216 -0.00163 2.14252 A32 2.06148 0.00011 -0.00050 0.00144 0.00093 2.06241 A33 2.07755 0.00004 -0.00002 0.00072 0.00069 2.07824 A34 2.10257 0.00001 0.00016 -0.00020 -0.00004 2.10253 A35 2.10494 -0.00002 -0.00037 -0.00023 -0.00060 2.10434 A36 2.07557 0.00001 0.00021 0.00041 0.00062 2.07620 A37 2.09465 -0.00007 -0.00005 -0.00039 -0.00044 2.09420 A38 2.09170 0.00006 -0.00039 0.00071 0.00032 2.09202 A39 2.09683 0.00001 0.00044 -0.00031 0.00013 2.09695 A40 2.09363 0.00003 -0.00009 0.00037 0.00028 2.09392 A41 2.09434 -0.00003 0.00011 -0.00028 -0.00017 2.09417 A42 2.09522 -0.00000 -0.00002 -0.00009 -0.00012 2.09510 A43 2.09483 0.00002 -0.00028 0.00015 -0.00013 2.09470 A44 2.09462 0.00002 0.00072 -0.00029 0.00042 2.09504 A45 2.09373 -0.00004 -0.00043 0.00014 -0.00029 2.09344 A46 2.10313 -0.00003 0.00029 -0.00065 -0.00036 2.10277 A47 2.06579 -0.00000 -0.00048 0.00050 0.00002 2.06581 A48 2.11426 0.00003 0.00019 0.00015 0.00034 2.11460 D1 -2.97622 -0.00033 -0.03640 -0.03911 -0.07544 -3.05166 D2 0.16852 -0.00013 -0.03517 -0.02855 -0.06363 0.10489 D3 -0.90569 -0.00013 -0.03951 -0.03605 -0.07557 -0.98125 D4 2.23905 0.00007 -0.03828 -0.02549 -0.06376 2.17529 D5 1.13507 -0.00019 -0.04387 -0.03276 -0.07672 1.05835 D6 -2.00337 0.00001 -0.04263 -0.02220 -0.06492 -2.06829 D7 -1.43840 -0.00026 -0.03078 0.06547 0.03470 -1.40370 D8 1.72584 -0.00012 -0.01639 0.05674 0.04039 1.76622 D9 2.74365 0.00005 -0.02729 0.06617 0.03890 2.78254 D10 -0.37530 0.00019 -0.01291 0.05744 0.04458 -0.33072 D11 0.69859 0.00015 -0.01611 0.06310 0.04691 0.74550 D12 -2.42036 0.00029 -0.00173 0.05436 0.05259 -2.36777 D13 -3.13579 -0.00002 -0.00297 0.00068 -0.00230 -3.13808 D14 -0.00154 0.00001 -0.00299 0.00168 -0.00132 -0.00286 D15 0.00265 -0.00022 -0.00420 -0.00991 -0.01410 -0.01145 D16 3.13690 -0.00018 -0.00423 -0.00890 -0.01312 3.12378 D17 3.13626 0.00003 0.00009 0.00066 0.00075 3.13701 D18 -0.00751 0.00002 -0.00010 0.00062 0.00052 -0.00699 D19 0.00173 -0.00001 0.00012 -0.00030 -0.00018 0.00154 D20 3.14113 -0.00001 -0.00007 -0.00034 -0.00041 3.14072 D21 -3.13431 -0.00004 -0.00038 -0.00090 -0.00128 -3.13559 D22 0.00810 -0.00001 0.00007 -0.00011 -0.00004 0.00806 D23 -0.00013 -0.00000 -0.00041 0.00011 -0.00030 -0.00043 D24 -3.14092 0.00002 0.00004 0.00091 0.00095 -3.13997 D25 -0.00184 0.00000 0.00005 0.00012 0.00017 -0.00166 D26 3.13913 0.00001 0.00005 0.00021 0.00026 3.13939 D27 -3.14118 0.00001 0.00024 0.00016 0.00041 -3.14078 D28 -0.00022 0.00001 0.00024 0.00025 0.00050 0.00028 D29 0.00034 0.00001 0.00007 0.00025 0.00032 0.00066 D30 3.14080 0.00000 -0.00008 0.00008 -0.00001 3.14079 D31 -3.14063 0.00001 0.00007 0.00016 0.00023 -3.14040 D32 -0.00017 0.00000 -0.00009 -0.00001 -0.00010 -0.00026 D33 0.00125 -0.00002 -0.00035 -0.00044 -0.00080 0.00045 D34 3.14050 -0.00001 -0.00004 -0.00028 -0.00032 3.14018 D35 -3.13921 -0.00001 -0.00020 -0.00027 -0.00047 -3.13969 D36 0.00004 -0.00000 0.00011 -0.00010 0.00001 0.00005 D37 -0.00135 0.00001 0.00053 0.00026 0.00079 -0.00056 D38 3.13945 -0.00001 0.00008 -0.00053 -0.00044 3.13901 D39 -3.14061 0.00001 0.00021 0.00010 0.00031 -3.14030 D40 0.00019 -0.00002 -0.00023 -0.00069 -0.00092 -0.00073 D41 0.06041 0.00009 0.00077 0.00124 0.00199 0.06240 D42 -3.08063 0.00009 0.00632 -0.00071 0.00558 -3.07504 D43 -3.10444 -0.00005 -0.01399 0.01019 -0.00377 -3.10821 D44 0.03772 -0.00005 -0.00844 0.00823 -0.00018 0.03754 D45 -3.14000 0.00001 0.00459 -0.00081 0.00379 -3.13621 D46 0.01728 0.00002 0.00435 0.00049 0.00483 0.02212 D47 0.00103 0.00001 -0.00100 0.00116 0.00016 0.00119 D48 -3.12487 0.00003 -0.00125 0.00246 0.00121 -3.12367 D49 3.13822 -0.00002 -0.00334 -0.00004 -0.00339 3.13483 D50 -0.00578 -0.00001 -0.00331 0.00059 -0.00273 -0.00851 D51 -0.00284 -0.00002 0.00199 -0.00192 0.00007 -0.00276 D52 3.13635 -0.00001 0.00202 -0.00129 0.00073 3.13709 D53 0.00143 0.00001 -0.00070 0.00063 -0.00007 0.00137 D54 -3.13535 -0.00000 0.00021 -0.00009 0.00011 -3.13524 D55 3.12760 -0.00000 -0.00046 -0.00065 -0.00111 3.12649 D56 -0.00918 -0.00002 0.00044 -0.00137 -0.00093 -0.01011 D57 -0.00212 -0.00003 0.00143 -0.00169 -0.00026 -0.00238 D58 3.14143 -0.00001 0.00080 -0.00063 0.00018 -3.14158 D59 3.13465 -0.00001 0.00053 -0.00096 -0.00044 3.13421 D60 -0.00499 0.00001 -0.00010 0.00010 -0.00000 -0.00499 D61 0.00032 0.00002 -0.00045 0.00094 0.00049 0.00081 D62 -3.13919 0.00002 -0.00117 0.00108 -0.00010 -3.13929 D63 3.13995 0.00000 0.00018 -0.00012 0.00006 3.14001 D64 0.00044 -0.00000 -0.00055 0.00001 -0.00053 -0.00009 D65 0.00218 0.00000 -0.00128 0.00087 -0.00040 0.00178 D66 -3.13694 -0.00001 -0.00131 0.00023 -0.00108 -3.13802 D67 -3.14149 0.00001 -0.00055 0.00074 0.00019 -3.14131 D68 0.00257 -0.00000 -0.00058 0.00009 -0.00049 0.00208 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.234315 0.001800 NO RMS Displacement 0.071657 0.001200 NO Predicted change in Energy=-5.567622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216424 0.337220 -0.276617 2 6 0 0.069770 -0.188369 1.152766 3 6 0 1.259010 -0.106981 2.059901 4 6 0 1.125113 -0.592066 3.366246 5 6 0 2.195869 -0.546110 4.245963 6 6 0 3.417007 -0.016310 3.832082 7 6 0 3.561392 0.467345 2.535956 8 6 0 2.487687 0.422841 1.653505 9 1 0 2.616148 0.805477 0.649531 10 1 0 4.508469 0.880693 2.212014 11 1 0 4.253325 0.020243 4.519683 12 1 0 2.082073 -0.921956 5.255331 13 1 0 0.169100 -0.998696 3.668566 14 8 0 -0.975550 -0.671926 1.535812 15 6 0 -1.090209 0.317796 -1.067430 16 6 0 -1.567292 -0.952338 -1.689686 17 6 0 -0.903635 -2.171029 -1.524759 18 6 0 -1.386782 -3.324390 -2.131673 19 6 0 -2.537661 -3.270085 -2.910976 20 6 0 -3.207459 -2.059324 -3.080502 21 6 0 -2.726223 -0.909560 -2.473436 22 1 0 -3.233250 0.039234 -2.589924 23 1 0 -4.104935 -2.016262 -3.685372 24 1 0 -2.914223 -4.169081 -3.384001 25 1 0 -0.868052 -4.264818 -1.992487 26 1 0 -0.015432 -2.235037 -0.910897 27 8 0 -1.708794 1.354933 -1.201603 28 1 0 0.544287 1.376757 -0.244444 29 1 0 0.998184 -0.235496 -0.784954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529996 0.000000 3 C 2.596847 1.497935 0.000000 4 C 3.867783 2.485199 1.399920 0.000000 5 C 5.015198 3.770431 2.418556 1.386554 0.000000 6 C 5.220165 4.290960 2.793886 2.408584 1.393974 7 C 4.372221 3.812427 2.420216 2.783377 2.411612 8 C 2.981835 2.543746 1.398398 2.412494 2.782960 9 H 2.614516 2.779392 2.159525 3.399537 3.864938 10 H 4.991023 4.686892 3.399651 3.866312 3.394236 11 H 6.277065 5.374178 3.877195 3.389845 2.151465 12 H 5.972322 4.628019 3.398882 2.143185 1.083067 13 H 4.165499 2.644946 2.137957 1.081991 2.155461 14 O 2.392504 1.213773 2.363702 2.787409 4.173565 15 C 1.527432 2.555587 3.934394 5.039145 6.306884 16 C 2.615600 3.367960 4.770955 5.739451 7.039768 17 C 3.017234 3.470965 4.667666 5.525475 6.748964 18 C 4.406687 4.769037 5.909418 6.633425 7.824863 19 C 5.247617 5.727973 7.009248 7.745400 9.002674 20 C 5.032709 5.671090 7.084118 7.904719 9.228373 21 C 3.878098 4.635411 6.089117 7.002534 8.337231 22 H 4.164185 4.996947 6.467043 7.407418 8.749133 23 H 5.986036 6.646573 8.088598 8.894215 10.235603 24 H 6.305833 6.732944 7.971987 8.641592 9.871946 25 H 5.029816 5.233504 6.183352 6.795428 7.882555 26 H 2.659431 2.907716 3.870201 4.721668 5.859653 27 O 2.365967 3.329884 4.645692 5.717262 6.966803 28 H 1.090489 2.151042 2.832368 4.153397 5.156443 29 H 1.094331 2.149171 2.859676 4.168419 5.180836 6 7 8 9 10 6 C 0.000000 7 C 1.390939 0.000000 8 C 2.408877 1.390519 0.000000 9 H 3.383096 2.136918 1.082070 0.000000 10 H 2.149540 1.082936 2.145955 2.455176 0.000000 11 H 1.083310 2.147986 3.390360 4.274929 2.476047 12 H 2.151251 3.393162 3.866026 4.947995 4.289373 13 H 3.397163 3.865194 3.384831 4.284583 4.948108 14 O 4.999724 4.783520 3.634058 3.983530 5.739542 15 C 6.665721 5.885927 4.496205 4.113742 6.512818 16 C 7.497287 6.795215 5.432393 5.105196 7.449707 17 C 7.211554 6.586872 5.322649 5.096666 7.250335 18 C 8.341832 7.787711 6.586412 6.388611 8.444189 19 C 9.566293 8.990879 7.728280 7.473230 9.649971 20 C 9.789855 9.151284 7.810675 7.485628 9.807649 21 C 8.848544 8.156223 6.781725 6.421464 8.803364 22 H 9.245062 8.522036 7.133230 6.730280 9.148819 23 H 10.820884 10.180658 8.826975 8.480953 10.833386 24 H 10.459533 9.923504 8.697289 8.461715 10.578845 25 H 8.386725 7.906968 6.821172 6.695357 8.547579 26 H 6.261009 5.654850 4.461622 4.313337 6.318705 27 O 7.313831 6.521658 5.160512 4.736426 7.108590 28 H 5.177955 4.202449 2.879057 2.327695 4.689884 29 H 5.216874 4.253524 2.932253 2.399829 4.748663 11 12 13 14 15 11 H 0.000000 12 H 2.478558 0.000000 13 H 4.294593 2.486600 0.000000 14 O 6.060010 4.821452 2.442466 0.000000 15 C 7.736777 7.181759 5.074314 2.787394 0.000000 16 C 8.566316 7.845512 5.632767 3.291296 1.492666 17 C 8.242038 7.512939 5.430998 3.408750 2.537363 18 C 9.340124 8.507202 6.439906 4.544791 3.806059 19 C 10.590489 9.671827 7.468343 5.381872 4.285635 20 C 10.851300 9.937750 7.620761 5.311935 3.766418 21 C 9.923827 9.102401 6.790804 4.381255 2.481894 22 H 10.324519 9.524946 7.198749 4.756539 2.643523 23 H 11.888263 10.927614 8.566400 6.233864 4.624935 24 H 11.462653 10.494992 8.324477 6.339803 5.368947 25 H 9.327305 8.509338 6.617459 5.036797 4.680324 26 H 7.266345 6.644251 4.747006 3.058026 2.774275 27 O 8.370267 7.826040 5.725784 3.484142 1.215032 28 H 6.188215 6.156005 4.592949 3.110678 2.114303 29 H 6.229007 6.175038 4.593876 3.077671 2.178832 16 17 18 19 20 16 C 0.000000 17 C 1.397444 0.000000 18 C 2.419622 1.389970 0.000000 19 C 2.793764 2.408229 1.390966 0.000000 20 C 2.418664 2.782161 2.411541 1.394026 0.000000 21 C 1.399720 2.411041 2.782501 2.408127 1.386389 22 H 2.137536 3.383334 3.864377 3.396839 2.155291 23 H 3.399166 3.865297 3.393160 2.151303 1.083137 24 H 3.877159 3.389905 2.148233 1.083395 2.151551 25 H 3.398992 2.145690 1.082985 2.149584 3.394231 26 H 2.158726 1.081586 2.134851 3.381314 3.863560 27 O 2.362572 3.631132 4.781713 4.999976 4.175333 28 H 3.460082 4.040108 5.421388 6.180772 5.824558 29 H 2.813196 2.812564 4.128315 5.121612 5.126726 21 22 23 24 25 21 C 0.000000 22 H 1.082061 0.000000 23 H 2.143461 2.486947 0.000000 24 H 3.389535 4.294444 2.478557 0.000000 25 H 3.865471 4.947318 4.289437 2.476346 0.000000 26 H 3.398060 4.283200 4.946677 4.273144 2.452919 27 O 2.789381 2.445908 4.824474 6.060581 5.737067 28 H 4.570764 4.643278 6.705805 7.250822 6.072703 29 H 4.144459 4.608518 6.133953 6.126587 4.601784 26 27 28 29 26 H 0.000000 27 O 3.979933 0.000000 28 H 3.715171 2.448061 0.000000 29 H 2.245316 3.167142 1.759981 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073358 -1.062658 0.536925 2 6 0 0.906096 -0.279507 -0.479988 3 6 0 2.346142 -0.018150 -0.160978 4 6 0 3.106148 0.702202 -1.090095 5 6 0 4.442491 0.976906 -0.842592 6 6 0 5.038349 0.537212 0.338419 7 6 0 4.292161 -0.178297 1.268990 8 6 0 2.952287 -0.455352 1.020953 9 1 0 2.386738 -1.015179 1.754180 10 1 0 4.752709 -0.522290 2.186767 11 1 0 6.082627 0.751232 0.531391 12 1 0 5.022926 1.533158 -1.568341 13 1 0 2.625645 1.034093 -2.000958 14 8 0 0.409977 0.131901 -1.508508 15 6 0 -1.340553 -1.375622 0.051167 16 6 0 -2.405425 -0.332734 0.131693 17 6 0 -2.156411 0.969719 0.572667 18 6 0 -3.185800 1.901666 0.634724 19 6 0 -4.474921 1.539799 0.257886 20 6 0 -4.733110 0.243300 -0.184538 21 6 0 -3.705682 -0.685375 -0.248030 22 1 0 -3.884670 -1.695688 -0.591670 23 1 0 -5.736124 -0.039001 -0.480263 24 1 0 -5.277237 2.266223 0.306254 25 1 0 -2.980693 2.910026 0.972358 26 1 0 -1.157680 1.272973 0.856219 27 8 0 -1.581983 -2.489780 -0.369150 28 1 0 0.554189 -2.021930 0.731254 29 1 0 0.056826 -0.509231 1.480855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301971 0.2140502 0.2014749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1056.3829948972 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.14D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.72D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999827 0.018271 -0.000568 0.003442 Ang= 2.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484456625 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0041 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 -0.000878240 -0.000576272 -0.000231145 2 6 0.000022391 -0.001557577 -0.000378077 3 6 0.000021028 0.000242650 0.000065772 4 6 0.000416376 0.000322288 -0.000019961 5 6 0.000068143 0.000144094 -0.000461703 6 6 -0.000400664 -0.000011222 -0.000254562 7 6 -0.000467633 -0.000187908 0.000068687 8 6 0.000122467 -0.000052359 0.000449974 9 1 0.000058671 0.000111272 -0.000075128 10 1 0.000198050 0.000065255 -0.000034962 11 1 0.000151093 -0.000005736 0.000124624 12 1 0.000015627 -0.000068887 0.000198137 13 1 -0.000149896 -0.000077509 0.000067159 14 8 0.000248021 0.001032299 -0.000362809 15 6 -0.000295221 0.000380255 0.000559172 16 6 0.000176057 0.000009116 -0.000145125 17 6 -0.000434033 -0.000265119 -0.000333511 18 6 -0.000254714 0.000364769 0.000021247 19 6 0.000126385 0.000411511 0.000150897 20 6 0.000439612 -0.000028381 0.000298638 21 6 0.000016385 -0.000439229 -0.000064556 22 1 -0.000060762 0.000082760 -0.000011242 23 1 -0.000168898 -0.000012617 -0.000102174 24 1 -0.000050196 -0.000168426 -0.000090974 25 1 0.000077747 -0.000189410 -0.000007957 26 1 0.000299143 -0.000093121 0.000096985 27 8 0.000453481 -0.000273429 0.000082668 28 1 0.000329707 0.000690995 0.000292893 29 1 -0.000080125 0.000149939 0.000097033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557577 RMS 0.000331155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000766414 RMS 0.000191805 Search for a local minimum. Step number 8 out of a maximum of 156 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 5 6 7 8 DE= -4.45D-05 DEPred=-5.57D-05 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 2.9133D+00 6.1360D-01 Trust test= 7.99D-01 RLast= 2.05D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00450 0.01746 0.02475 0.02590 Eigenvalues --- 0.02706 0.02730 0.02763 0.02803 0.02812 Eigenvalues --- 0.02816 0.02818 0.02832 0.02838 0.02844 Eigenvalues --- 0.02854 0.02855 0.02858 0.02859 0.02864 Eigenvalues --- 0.02865 0.02870 0.02871 0.03466 0.04401 Eigenvalues --- 0.06208 0.09739 0.11927 0.15564 0.15967 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16101 0.20724 0.21992 Eigenvalues --- 0.21999 0.22003 0.22017 0.23266 0.23486 Eigenvalues --- 0.24534 0.24969 0.25178 0.25195 0.26656 Eigenvalues --- 0.28447 0.30300 0.31526 0.32379 0.32716 Eigenvalues --- 0.33218 0.33222 0.33225 0.33241 0.33252 Eigenvalues --- 0.33253 0.33285 0.33474 0.35294 0.36929 Eigenvalues --- 0.44350 0.50271 0.50281 0.50390 0.51394 Eigenvalues --- 0.52742 0.54775 0.55831 0.56131 0.56423 Eigenvalues --- 0.56555 0.56879 0.56916 0.57170 0.99219 Eigenvalues --- 1.02973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-5.88380612D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27981 -0.05374 -0.22607 Iteration 1 RMS(Cart)= 0.02301200 RMS(Int)= 0.00011122 Iteration 2 RMS(Cart)= 0.00028936 RMS(Int)= 0.00002286 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89127 -0.00059 -0.00021 -0.00208 -0.00230 2.88898 R2 2.88643 -0.00051 0.00107 -0.00186 -0.00078 2.88564 R3 2.06072 0.00077 -0.00022 0.00174 0.00152 2.06224 R4 2.06799 -0.00018 -0.00032 0.00002 -0.00030 2.06768 R5 2.83069 0.00013 -0.00117 0.00091 -0.00026 2.83043 R6 2.29370 -0.00074 0.00060 -0.00069 -0.00009 2.29361 R7 2.64546 -0.00016 0.00035 -0.00041 -0.00006 2.64540 R8 2.64259 -0.00005 0.00050 -0.00036 0.00014 2.64273 R9 2.62021 -0.00026 0.00050 -0.00054 -0.00004 2.62017 R10 2.04467 0.00018 -0.00040 0.00053 0.00013 2.04479 R11 2.63423 -0.00035 0.00065 -0.00072 -0.00007 2.63416 R12 2.04670 0.00021 -0.00050 0.00065 0.00014 2.04684 R13 2.62849 -0.00028 0.00062 -0.00066 -0.00004 2.62845 R14 2.04716 0.00020 -0.00049 0.00062 0.00014 2.04729 R15 2.62770 -0.00030 0.00051 -0.00056 -0.00006 2.62764 R16 2.04645 0.00021 -0.00052 0.00066 0.00014 2.04660 R17 2.04482 0.00012 -0.00032 0.00038 0.00006 2.04487 R18 2.82073 0.00030 -0.00138 0.00090 -0.00048 2.82025 R19 2.29608 -0.00047 0.00035 -0.00046 -0.00011 2.29597 R20 2.64079 0.00015 0.00048 -0.00016 0.00032 2.64110 R21 2.64509 -0.00006 -0.00007 -0.00021 -0.00028 2.64481 R22 2.62666 -0.00022 0.00019 -0.00038 -0.00020 2.62646 R23 2.04390 0.00031 -0.00083 0.00113 0.00030 2.04420 R24 2.62854 -0.00030 0.00087 -0.00072 0.00015 2.62869 R25 2.04655 0.00020 -0.00050 0.00064 0.00013 2.04668 R26 2.63433 -0.00034 0.00041 -0.00062 -0.00021 2.63411 R27 2.04732 0.00020 -0.00049 0.00063 0.00014 2.04746 R28 2.61990 -0.00027 0.00078 -0.00062 0.00016 2.62006 R29 2.04683 0.00020 -0.00050 0.00062 0.00012 2.04695 R30 2.04480 0.00010 -0.00022 0.00029 0.00007 2.04486 A1 1.97940 -0.00039 0.00645 -0.00384 0.00259 1.98199 A2 1.90575 -0.00019 -0.00389 -0.00019 -0.00405 1.90171 A3 1.89934 0.00020 0.00495 -0.00051 0.00444 1.90378 A4 1.85938 0.00034 -0.00201 0.00265 0.00064 1.86002 A5 1.94330 0.00011 -0.00408 0.00080 -0.00339 1.93991 A6 1.87320 -0.00005 -0.00201 0.00141 -0.00061 1.87259 A7 2.06122 0.00022 -0.00177 0.00144 -0.00044 2.06078 A8 2.11091 -0.00056 0.00275 -0.00298 -0.00034 2.11058 A9 2.11095 0.00035 -0.00101 0.00194 0.00081 2.11176 A10 2.06048 -0.00004 0.00047 -0.00027 0.00020 2.06069 A11 2.14380 0.00019 -0.00073 0.00061 -0.00012 2.14368 A12 2.07889 -0.00015 0.00026 -0.00034 -0.00008 2.07881 A13 2.10216 0.00007 -0.00019 0.00020 0.00001 2.10217 A14 2.06629 -0.00001 -0.00025 0.00012 -0.00012 2.06617 A15 2.11473 -0.00005 0.00043 -0.00032 0.00011 2.11485 A16 2.09522 0.00002 0.00003 0.00000 0.00003 2.09525 A17 2.09284 0.00003 -0.00028 0.00031 0.00003 2.09287 A18 2.09513 -0.00005 0.00026 -0.00032 -0.00006 2.09507 A19 2.09412 0.00001 0.00009 -0.00006 0.00003 2.09415 A20 2.09515 -0.00001 -0.00008 0.00002 -0.00006 2.09509 A21 2.09392 0.00000 -0.00001 0.00004 0.00003 2.09395 A22 2.09449 0.00004 -0.00017 0.00011 -0.00006 2.09443 A23 2.09699 -0.00005 0.00032 -0.00034 -0.00002 2.09697 A24 2.09171 0.00002 -0.00015 0.00022 0.00007 2.09178 A25 2.10150 0.00003 -0.00002 0.00008 0.00006 2.10156 A26 2.10357 0.00005 -0.00064 0.00045 -0.00018 2.10339 A27 2.07811 -0.00008 0.00066 -0.00053 0.00012 2.07823 A28 2.09448 -0.00004 -0.00107 -0.00098 -0.00209 2.09239 A29 2.07354 -0.00024 0.00217 -0.00102 0.00112 2.07466 A30 2.11481 0.00028 -0.00119 0.00195 0.00073 2.11554 A31 2.14252 0.00027 -0.00028 -0.00023 -0.00052 2.14200 A32 2.06241 -0.00003 0.00010 0.00050 0.00060 2.06301 A33 2.07824 -0.00023 0.00019 -0.00027 -0.00009 2.07816 A34 2.10253 0.00004 0.00004 0.00006 0.00010 2.10263 A35 2.10434 0.00008 -0.00029 0.00016 -0.00012 2.10422 A36 2.07620 -0.00011 0.00024 -0.00022 0.00002 2.07622 A37 2.09420 0.00004 -0.00014 0.00004 -0.00010 2.09410 A38 2.09202 0.00002 -0.00004 0.00026 0.00022 2.09224 A39 2.09695 -0.00006 0.00018 -0.00030 -0.00012 2.09684 A40 2.09392 0.00001 0.00005 -0.00002 0.00003 2.09395 A41 2.09417 -0.00002 -0.00001 -0.00006 -0.00007 2.09409 A42 2.09510 0.00001 -0.00004 0.00008 0.00004 2.09514 A43 2.09470 0.00007 -0.00013 0.00017 0.00005 2.09475 A44 2.09504 -0.00006 0.00035 -0.00033 0.00002 2.09506 A45 2.09344 -0.00002 -0.00022 0.00016 -0.00007 2.09337 A46 2.10277 0.00008 -0.00001 0.00001 0.00001 2.10278 A47 2.06581 -0.00003 -0.00015 0.00013 -0.00002 2.06579 A48 2.11460 -0.00005 0.00016 -0.00015 0.00001 2.11461 D1 -3.05166 0.00023 -0.03295 0.01560 -0.01730 -3.06896 D2 0.10489 -0.00032 -0.02924 -0.01506 -0.04423 0.06066 D3 -0.98125 0.00028 -0.03399 0.01638 -0.01762 -0.99888 D4 2.17529 -0.00027 -0.03029 -0.01428 -0.04456 2.13074 D5 1.05835 0.00022 -0.03573 0.01768 -0.01813 1.04022 D6 -2.06829 -0.00033 -0.03203 -0.01298 -0.04506 -2.11335 D7 -1.40370 -0.00016 -0.00030 0.00606 0.00577 -1.39792 D8 1.76622 -0.00009 0.00597 0.00813 0.01412 1.78035 D9 2.78254 0.00008 0.00201 0.00680 0.00882 2.79137 D10 -0.33072 0.00015 0.00828 0.00887 0.01717 -0.31355 D11 0.74550 -0.00011 0.00789 0.00313 0.01097 0.75646 D12 -2.36777 -0.00004 0.01415 0.00519 0.01932 -2.34845 D13 -3.13808 -0.00029 -0.00161 -0.01530 -0.01692 3.12818 D14 -0.00286 -0.00023 -0.00134 -0.01399 -0.01535 -0.01821 D15 -0.01145 0.00025 -0.00531 0.01531 0.01002 -0.00143 D16 3.12378 0.00031 -0.00505 0.01663 0.01159 3.13537 D17 3.13701 0.00000 0.00024 0.00000 0.00024 3.13725 D18 -0.00699 0.00003 0.00011 0.00067 0.00079 -0.00621 D19 0.00154 -0.00005 -0.00001 -0.00126 -0.00127 0.00027 D20 3.14072 -0.00003 -0.00014 -0.00059 -0.00073 3.14000 D21 -3.13559 -0.00001 -0.00048 -0.00008 -0.00056 -3.13615 D22 0.00806 -0.00000 0.00001 -0.00001 0.00000 0.00806 D23 -0.00043 0.00005 -0.00022 0.00125 0.00103 0.00060 D24 -3.13997 0.00006 0.00028 0.00132 0.00160 -3.13837 D25 -0.00166 0.00003 0.00006 0.00060 0.00066 -0.00100 D26 3.13939 0.00002 0.00009 0.00055 0.00064 3.14003 D27 -3.14078 -0.00000 0.00019 -0.00009 0.00010 -3.14067 D28 0.00028 -0.00000 0.00022 -0.00014 0.00007 0.00035 D29 0.00066 0.00000 0.00011 0.00009 0.00021 0.00086 D30 3.14079 0.00000 -0.00003 0.00004 0.00001 3.14080 D31 -3.14040 0.00001 0.00009 0.00015 0.00023 -3.14016 D32 -0.00026 0.00000 -0.00005 0.00009 0.00004 -0.00022 D33 0.00045 -0.00001 -0.00034 -0.00011 -0.00045 0.00000 D34 3.14018 -0.00001 -0.00010 -0.00027 -0.00037 3.13981 D35 -3.13969 -0.00001 -0.00020 -0.00006 -0.00025 -3.13994 D36 0.00005 -0.00001 0.00004 -0.00022 -0.00018 -0.00013 D37 -0.00056 -0.00002 0.00039 -0.00057 -0.00018 -0.00074 D38 3.13901 -0.00003 -0.00010 -0.00064 -0.00074 3.13827 D39 -3.14030 -0.00002 0.00016 -0.00041 -0.00025 -3.14055 D40 -0.00073 -0.00002 -0.00033 -0.00048 -0.00081 -0.00154 D41 0.06240 -0.00001 0.00081 0.00163 0.00242 0.06482 D42 -3.07504 -0.00003 0.00362 -0.00010 0.00350 -3.07154 D43 -3.10821 -0.00009 -0.00560 -0.00054 -0.00612 -3.11433 D44 0.03754 -0.00011 -0.00279 -0.00227 -0.00505 0.03250 D45 -3.13621 -0.00003 0.00255 -0.00176 0.00079 -3.13542 D46 0.02212 -0.00005 0.00277 -0.00206 0.00071 0.02283 D47 0.00119 -0.00001 -0.00028 -0.00001 -0.00029 0.00090 D48 -3.12367 -0.00003 -0.00007 -0.00031 -0.00038 -3.12404 D49 3.13483 0.00003 -0.00203 0.00127 -0.00076 3.13407 D50 -0.00851 0.00002 -0.00184 0.00098 -0.00086 -0.00937 D51 -0.00276 -0.00000 0.00067 -0.00039 0.00028 -0.00249 D52 3.13709 -0.00001 0.00086 -0.00069 0.00018 3.13726 D53 0.00137 0.00001 -0.00025 0.00055 0.00030 0.00167 D54 -3.13524 -0.00001 0.00010 -0.00022 -0.00012 -3.13536 D55 3.12649 0.00004 -0.00046 0.00084 0.00038 3.12687 D56 -0.01011 0.00001 -0.00012 0.00008 -0.00004 -0.01015 D57 -0.00238 -0.00002 0.00039 -0.00068 -0.00029 -0.00266 D58 -3.14158 -0.00001 0.00031 -0.00053 -0.00022 3.14139 D59 3.13421 0.00001 0.00005 0.00009 0.00014 3.13435 D60 -0.00499 0.00001 -0.00003 0.00024 0.00020 -0.00478 D61 0.00081 0.00001 -0.00001 0.00028 0.00027 0.00108 D62 -3.13929 0.00001 -0.00041 0.00054 0.00014 -3.13915 D63 3.14001 0.00001 0.00007 0.00013 0.00020 3.14021 D64 -0.00009 0.00001 -0.00033 0.00039 0.00007 -0.00002 D65 0.00178 0.00000 -0.00053 0.00026 -0.00026 0.00151 D66 -3.13802 0.00001 -0.00073 0.00057 -0.00016 -3.13819 D67 -3.14131 -0.00000 -0.00013 -0.00000 -0.00013 -3.14144 D68 0.00208 0.00001 -0.00033 0.00030 -0.00003 0.00205 Item Value Threshold Converged? Maximum Force 0.000766 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.090531 0.001800 NO RMS Displacement 0.023059 0.001200 NO Predicted change in Energy=-2.819611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197962 0.355616 -0.267469 2 6 0 0.056996 -0.178017 1.158200 3 6 0 1.252255 -0.108750 2.058175 4 6 0 1.118356 -0.582360 3.368691 5 6 0 2.194609 -0.546490 4.242114 6 6 0 3.421100 -0.037683 3.817962 7 6 0 3.565335 0.435393 2.517945 8 6 0 2.486230 0.400737 1.641706 9 1 0 2.614317 0.775544 0.634702 10 1 0 4.516597 0.832786 2.186142 11 1 0 4.261740 -0.009051 4.500765 12 1 0 2.080968 -0.913887 5.254686 13 1 0 0.158009 -0.972630 3.678972 14 8 0 -0.996884 -0.632849 1.552658 15 6 0 -1.106144 0.327638 -1.061387 16 6 0 -1.570356 -0.946682 -1.684210 17 6 0 -0.897763 -2.159905 -1.513831 18 6 0 -1.367860 -3.317870 -2.121984 19 6 0 -2.514416 -3.273765 -2.908410 20 6 0 -3.192943 -2.068789 -3.083419 21 6 0 -2.724651 -0.914300 -2.475004 22 1 0 -3.238619 0.030245 -2.595843 23 1 0 -4.087144 -2.033715 -3.693746 24 1 0 -2.880767 -4.176422 -3.382647 25 1 0 -0.842355 -4.253998 -1.978725 26 1 0 -0.012519 -2.215830 -0.894649 27 8 0 -1.727874 1.361578 -1.204833 28 1 0 0.514643 1.399117 -0.225780 29 1 0 0.985539 -0.202956 -0.782184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528780 0.000000 3 C 2.595341 1.497798 0.000000 4 C 3.866340 2.485206 1.399888 0.000000 5 C 5.013655 3.770370 2.418519 1.386534 0.000000 6 C 5.218625 4.290830 2.793884 2.408557 1.393940 7 C 4.370823 3.812299 2.420293 2.783397 2.411585 8 C 2.980463 2.543603 1.398470 2.412475 2.782877 9 H 2.613240 2.779068 2.159505 3.399484 3.864886 10 H 4.989841 4.686836 3.399823 3.866407 3.394267 11 H 6.275614 5.374120 3.877265 3.389858 2.151457 12 H 5.970892 4.628084 3.398925 2.143248 1.083142 13 H 4.164160 2.644977 2.137906 1.082058 2.155566 14 O 2.391147 1.213726 2.364076 2.788326 4.174477 15 C 1.527017 2.556394 3.934990 5.040048 6.307630 16 C 2.613443 3.364285 4.761797 5.735304 7.032527 17 C 3.013614 3.461096 4.646401 5.512930 6.730287 18 C 4.402899 4.759043 5.885336 6.619048 7.802146 19 C 5.244423 5.721288 6.990859 7.735806 8.985708 20 C 5.030462 5.668197 7.073721 7.901044 9.219900 21 C 3.876540 4.634635 6.083946 7.001975 8.333911 22 H 4.163806 4.999729 6.468938 7.411760 8.752729 23 H 5.984179 6.645215 8.080796 8.892787 10.229865 24 H 6.302561 6.725844 7.951753 8.630807 9.852555 25 H 5.025852 5.221374 6.153620 6.776442 7.852872 26 H 2.655181 2.893389 3.841694 4.703528 5.834762 27 O 2.366317 3.337670 4.657280 5.726870 6.978240 28 H 1.091292 2.147602 2.834464 4.148607 5.154585 29 H 1.094171 2.151257 2.854410 4.170294 5.179135 6 7 8 9 10 6 C 0.000000 7 C 1.390917 0.000000 8 C 2.408793 1.390490 0.000000 9 H 3.383102 2.136993 1.082101 0.000000 10 H 2.149574 1.083011 2.146035 2.455385 0.000000 11 H 1.083381 2.148043 3.390365 4.275047 2.476110 12 H 2.151246 3.393177 3.866018 4.948018 4.289419 13 H 3.397235 3.865279 3.384849 4.284523 4.948268 14 O 5.000440 4.784011 3.634324 3.983338 5.740023 15 C 6.666142 5.886080 4.496355 4.113292 6.512821 16 C 7.484304 6.778168 5.416008 5.084772 7.429477 17 C 7.182229 6.550574 5.288261 5.056457 7.208418 18 C 8.305222 7.742889 6.545793 6.341379 8.391348 19 C 9.536596 8.953578 7.694932 7.433334 9.604862 20 C 9.772411 9.128008 7.789633 7.459150 9.778774 21 C 8.839690 8.143410 6.769779 6.405499 8.787165 22 H 9.246263 8.521078 7.132180 6.726720 9.146302 23 H 10.806647 10.160808 8.809248 8.457953 10.808065 24 H 10.425519 9.881197 8.660206 8.417660 10.527325 25 H 8.340020 7.850997 6.771525 6.638891 8.481736 26 H 6.224369 5.610331 4.418514 4.264680 6.268830 27 O 7.327915 6.537198 5.175392 4.752047 7.125431 28 H 5.183024 4.214678 2.893341 2.353275 4.706776 29 H 5.207746 4.237179 2.914063 2.370221 4.727800 11 12 13 14 15 11 H 0.000000 12 H 2.478485 0.000000 13 H 4.294698 2.486785 0.000000 14 O 6.060823 4.822568 2.443448 0.000000 15 C 7.737252 7.182746 5.075409 2.787060 0.000000 16 C 8.552567 7.841015 5.634859 3.302223 1.492412 17 C 8.211090 7.499214 5.430421 3.427109 2.536927 18 C 9.300617 8.490513 6.440459 4.566175 3.805666 19 C 10.557960 9.660369 7.471993 5.401710 4.285420 20 C 10.832113 9.933375 7.626295 5.327083 3.766458 21 C 9.914155 9.101762 6.795921 4.391635 2.481992 22 H 10.325637 9.529963 7.205286 4.761842 2.643946 23 H 11.872368 10.925843 8.573458 6.247951 4.625112 24 H 11.424997 10.481721 8.328559 6.361066 5.368807 25 H 9.276591 8.486718 6.616467 5.060361 4.680008 26 H 7.228392 6.625109 4.742640 3.076380 2.773634 27 O 8.384984 7.836479 5.732071 3.480783 1.214972 28 H 6.193859 6.151330 4.582516 3.094582 2.115008 29 H 6.219376 6.176503 4.602077 3.092943 2.175919 16 17 18 19 20 16 C 0.000000 17 C 1.397612 0.000000 18 C 2.419748 1.389865 0.000000 19 C 2.793784 2.408133 1.391044 0.000000 20 C 2.418615 2.782043 2.411533 1.393913 0.000000 21 C 1.399571 2.410997 2.782563 2.408135 1.386475 22 H 2.137420 3.383359 3.864474 3.396859 2.155403 23 H 3.399131 3.865244 3.393228 2.151267 1.083201 24 H 3.877252 3.389856 2.148318 1.083468 2.151536 25 H 3.399273 2.145791 1.083057 2.149641 3.394223 26 H 2.158934 1.081743 2.134898 3.381412 3.863603 27 O 2.362770 3.631172 4.782052 5.000723 4.176474 28 H 3.460782 4.039876 5.421197 6.181224 5.825690 29 H 2.810583 2.812788 4.127498 5.118631 5.122180 21 22 23 24 25 21 C 0.000000 22 H 1.082096 0.000000 23 H 2.143550 2.487029 0.000000 24 H 3.389635 4.294551 2.478573 0.000000 25 H 3.865606 4.947489 4.289476 2.476315 0.000000 26 H 3.398111 4.283297 4.946784 4.273278 2.453156 27 O 2.790434 2.447388 4.825853 6.061475 5.737399 28 H 4.572082 4.645211 6.707277 7.251293 6.072229 29 H 4.139705 4.602961 6.128701 6.123655 4.602591 26 27 28 29 26 H 0.000000 27 O 3.979511 0.000000 28 H 3.713909 2.447210 0.000000 29 H 2.249539 3.160540 1.760104 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070917 -1.066616 0.544304 2 6 0 0.904446 -0.301900 -0.484097 3 6 0 2.340605 -0.024571 -0.161707 4 6 0 3.108101 0.661309 -1.110498 5 6 0 4.441392 0.948581 -0.860924 6 6 0 5.026901 0.555458 0.341449 7 6 0 4.273554 -0.126415 1.291274 8 6 0 2.936673 -0.415813 1.041351 9 1 0 2.365475 -0.949707 1.789438 10 1 0 4.726246 -0.434535 2.225643 11 1 0 6.068888 0.779354 0.535997 12 1 0 5.027602 1.478448 -1.601731 13 1 0 2.635504 0.957141 -2.037852 14 8 0 0.419232 0.058644 -1.536573 15 6 0 -1.346242 -1.380189 0.069842 16 6 0 -2.402257 -0.327640 0.135151 17 6 0 -2.139703 0.981558 0.547931 18 6 0 -3.160940 1.922988 0.598033 19 6 0 -4.455647 1.564002 0.237664 20 6 0 -4.727331 0.261072 -0.176530 21 6 0 -3.707872 -0.677198 -0.228138 22 1 0 -3.897460 -1.692826 -0.549831 23 1 0 -5.734699 -0.018994 -0.459545 24 1 0 -5.251784 2.297848 0.276905 25 1 0 -2.945533 2.936341 0.913829 26 1 0 -1.136452 1.282215 0.818599 27 8 0 -1.599436 -2.502735 -0.319954 28 1 0 0.550608 -2.025629 0.747061 29 1 0 0.057653 -0.504688 1.483065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189829 0.2147357 0.2021529 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1056.6054683281 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.14D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.74D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999925 0.012213 0.000176 0.000939 Ang= 1.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484467847 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0041 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 -0.000379180 -0.000846422 -0.000706120 2 6 -0.000846578 0.001029484 0.000633986 3 6 0.000296424 -0.000459440 -0.000033054 4 6 0.000391913 0.000164416 -0.000072661 5 6 0.000046389 0.000156783 -0.000365662 6 6 -0.000350022 -0.000013409 -0.000198251 7 6 -0.000438935 -0.000096337 0.000061287 8 6 0.000092742 -0.000124376 0.000400813 9 1 0.000093983 0.000058375 -0.000075401 10 1 0.000147823 0.000056427 -0.000021623 11 1 0.000119715 -0.000015563 0.000087392 12 1 0.000014224 -0.000040269 0.000154861 13 1 -0.000111405 -0.000069471 0.000067647 14 8 0.000482836 -0.000070540 -0.000566493 15 6 0.000144420 0.000719303 0.000040607 16 6 0.000035980 -0.000261920 -0.000010077 17 6 -0.000435590 -0.000200094 -0.000210348 18 6 -0.000271652 0.000286971 -0.000055331 19 6 0.000142521 0.000315127 0.000165797 20 6 0.000393078 0.000058324 0.000261257 21 6 -0.000078079 -0.000435618 -0.000065139 22 1 -0.000052092 0.000069747 -0.000012557 23 1 -0.000129283 -0.000016134 -0.000082323 24 1 -0.000035496 -0.000126042 -0.000066419 25 1 0.000064020 -0.000139719 -0.000002953 26 1 0.000241191 -0.000116713 0.000022029 27 8 0.000231751 -0.000388623 0.000276309 28 1 0.000184334 0.000329968 0.000318843 29 1 0.000004969 0.000175764 0.000053582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029484 RMS 0.000298140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681099 RMS 0.000174933 Search for a local minimum. Step number 9 out of a maximum of 156 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 6 7 8 9 DE= -1.12D-05 DEPred=-2.82D-05 R= 3.98D-01 Trust test= 3.98D-01 RLast= 9.45D-02 DXMaxT set to 1.73D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00471 0.02435 0.02555 0.02701 Eigenvalues --- 0.02716 0.02749 0.02774 0.02812 0.02814 Eigenvalues --- 0.02817 0.02824 0.02837 0.02840 0.02854 Eigenvalues --- 0.02855 0.02858 0.02858 0.02863 0.02865 Eigenvalues --- 0.02870 0.02870 0.03440 0.03548 0.04324 Eigenvalues --- 0.06244 0.09739 0.11430 0.15562 0.15967 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16100 0.21482 0.21997 Eigenvalues --- 0.22000 0.22015 0.22019 0.23259 0.23486 Eigenvalues --- 0.24655 0.24971 0.25205 0.25632 0.26972 Eigenvalues --- 0.28701 0.30185 0.31517 0.32286 0.32736 Eigenvalues --- 0.33218 0.33222 0.33225 0.33241 0.33252 Eigenvalues --- 0.33253 0.33283 0.33473 0.34888 0.35976 Eigenvalues --- 0.44650 0.50271 0.50282 0.50391 0.51353 Eigenvalues --- 0.53037 0.54852 0.55830 0.56093 0.56418 Eigenvalues --- 0.56554 0.56857 0.56911 0.57153 0.99224 Eigenvalues --- 1.02230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-2.22859737D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67640 0.33017 0.12078 -0.12734 Iteration 1 RMS(Cart)= 0.00606340 RMS(Int)= 0.00001466 Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88898 -0.00013 0.00120 -0.00141 -0.00020 2.88877 R2 2.88564 -0.00034 0.00075 -0.00163 -0.00088 2.88476 R3 2.06224 0.00038 -0.00077 0.00151 0.00074 2.06299 R4 2.06768 -0.00011 0.00001 -0.00020 -0.00020 2.06749 R5 2.83043 0.00023 -0.00036 0.00066 0.00030 2.83073 R6 2.29361 -0.00058 0.00026 -0.00069 -0.00043 2.29318 R7 2.64540 -0.00013 0.00018 -0.00031 -0.00013 2.64527 R8 2.64273 -0.00008 0.00016 -0.00024 -0.00008 2.64264 R9 2.62017 -0.00024 0.00021 -0.00048 -0.00027 2.61990 R10 2.04479 0.00014 -0.00022 0.00048 0.00026 2.04506 R11 2.63416 -0.00034 0.00027 -0.00065 -0.00038 2.63379 R12 2.04684 0.00016 -0.00027 0.00056 0.00029 2.04714 R13 2.62845 -0.00025 0.00026 -0.00054 -0.00028 2.62817 R14 2.04729 0.00015 -0.00026 0.00053 0.00028 2.04757 R15 2.62764 -0.00029 0.00021 -0.00053 -0.00032 2.62732 R16 2.04660 0.00016 -0.00028 0.00057 0.00030 2.04689 R17 2.04487 0.00010 -0.00017 0.00035 0.00018 2.04506 R18 2.82025 0.00055 -0.00026 0.00092 0.00066 2.82091 R19 2.29597 -0.00048 0.00020 -0.00050 -0.00030 2.29566 R20 2.64110 0.00012 0.00007 0.00003 0.00010 2.64121 R21 2.64481 0.00001 0.00015 -0.00006 0.00008 2.64489 R22 2.62646 -0.00016 0.00017 -0.00031 -0.00015 2.62632 R23 2.04420 0.00022 -0.00045 0.00090 0.00046 2.04466 R24 2.62869 -0.00033 0.00027 -0.00065 -0.00039 2.62830 R25 2.04668 0.00015 -0.00027 0.00055 0.00028 2.04696 R26 2.63411 -0.00029 0.00025 -0.00055 -0.00031 2.63381 R27 2.04746 0.00015 -0.00026 0.00053 0.00027 2.04773 R28 2.62006 -0.00031 0.00022 -0.00060 -0.00037 2.61968 R29 2.04695 0.00015 -0.00026 0.00054 0.00029 2.04724 R30 2.04486 0.00009 -0.00015 0.00029 0.00014 2.04501 A1 1.98199 -0.00068 0.00138 -0.00392 -0.00255 1.97944 A2 1.90171 -0.00014 0.00024 -0.00121 -0.00095 1.90076 A3 1.90378 0.00030 -0.00008 0.00035 0.00027 1.90405 A4 1.86002 0.00038 -0.00122 0.00231 0.00109 1.86111 A5 1.93991 0.00024 0.00024 0.00186 0.00205 1.94196 A6 1.87259 -0.00009 -0.00063 0.00082 0.00017 1.87277 A7 2.06078 0.00044 -0.00041 0.00136 0.00098 2.06176 A8 2.11058 -0.00055 0.00136 -0.00270 -0.00132 2.10926 A9 2.11176 0.00012 -0.00096 0.00133 0.00039 2.11215 A10 2.06069 -0.00008 0.00004 -0.00031 -0.00027 2.06042 A11 2.14368 0.00022 -0.00014 0.00072 0.00058 2.14426 A12 2.07881 -0.00014 0.00009 -0.00040 -0.00031 2.07851 A13 2.10217 0.00007 -0.00004 0.00025 0.00022 2.10239 A14 2.06617 -0.00000 -0.00006 0.00005 -0.00000 2.06616 A15 2.11485 -0.00007 0.00010 -0.00031 -0.00021 2.11464 A16 2.09525 0.00000 -0.00002 -0.00001 -0.00003 2.09522 A17 2.09287 0.00003 -0.00011 0.00025 0.00014 2.09301 A18 2.09507 -0.00004 0.00013 -0.00024 -0.00011 2.09495 A19 2.09415 0.00000 0.00001 -0.00007 -0.00006 2.09409 A20 2.09509 -0.00000 0.00000 0.00003 0.00003 2.09512 A21 2.09395 0.00000 -0.00001 0.00004 0.00003 2.09398 A22 2.09443 0.00005 -0.00002 0.00013 0.00011 2.09454 A23 2.09697 -0.00005 0.00012 -0.00028 -0.00016 2.09681 A24 2.09178 0.00000 -0.00010 0.00015 0.00005 2.09183 A25 2.10156 0.00002 -0.00003 0.00010 0.00007 2.10163 A26 2.10339 0.00008 -0.00013 0.00044 0.00031 2.10370 A27 2.07823 -0.00010 0.00016 -0.00054 -0.00038 2.07786 A28 2.09239 0.00023 0.00061 -0.00002 0.00057 2.09296 A29 2.07466 -0.00025 0.00025 -0.00095 -0.00072 2.07394 A30 2.11554 0.00002 -0.00081 0.00115 0.00032 2.11586 A31 2.14200 0.00042 0.00025 0.00061 0.00086 2.14286 A32 2.06301 -0.00017 -0.00028 -0.00009 -0.00037 2.06264 A33 2.07816 -0.00025 0.00003 -0.00051 -0.00048 2.07767 A34 2.10263 0.00003 -0.00000 0.00014 0.00014 2.10277 A35 2.10422 0.00012 -0.00003 0.00039 0.00036 2.10457 A36 2.07622 -0.00015 0.00004 -0.00052 -0.00048 2.07574 A37 2.09410 0.00005 0.00002 0.00010 0.00012 2.09422 A38 2.09224 -0.00000 -0.00014 0.00015 0.00001 2.09225 A39 2.09684 -0.00005 0.00012 -0.00025 -0.00013 2.09671 A40 2.09395 -0.00000 -0.00002 -0.00009 -0.00011 2.09383 A41 2.09409 -0.00001 0.00004 -0.00003 0.00001 2.09411 A42 2.09514 0.00001 -0.00002 0.00012 0.00010 2.09524 A43 2.09475 0.00007 -0.00007 0.00016 0.00010 2.09485 A44 2.09506 -0.00005 0.00013 -0.00025 -0.00012 2.09494 A45 2.09337 -0.00001 -0.00006 0.00009 0.00003 2.09340 A46 2.10278 0.00010 0.00005 0.00020 0.00024 2.10302 A47 2.06579 -0.00004 -0.00008 -0.00003 -0.00011 2.06568 A48 2.11461 -0.00006 0.00003 -0.00016 -0.00013 2.11448 D1 -3.06896 -0.00013 -0.00156 -0.00012 -0.00165 -3.07061 D2 0.06066 0.00018 0.00746 -0.00083 0.00664 0.06730 D3 -0.99888 -0.00017 -0.00203 -0.00051 -0.00253 -1.00141 D4 2.13074 0.00014 0.00699 -0.00122 0.00577 2.13650 D5 1.04022 -0.00019 -0.00267 -0.00001 -0.00270 1.03752 D6 -2.11335 0.00012 0.00635 -0.00072 0.00559 -2.10776 D7 -1.39792 -0.00003 -0.00728 0.00195 -0.00532 -1.40325 D8 1.78035 -0.00023 -0.00731 -0.00365 -0.01095 1.76940 D9 2.79137 0.00029 -0.00760 0.00423 -0.00336 2.78800 D10 -0.31355 0.00009 -0.00763 -0.00137 -0.00898 -0.32253 D11 0.75646 0.00005 -0.00619 0.00093 -0.00529 0.75117 D12 -2.34845 -0.00016 -0.00622 -0.00468 -0.01091 -2.35936 D13 3.12818 0.00013 0.00492 -0.00062 0.00431 3.13249 D14 -0.01821 0.00019 0.00441 0.00099 0.00541 -0.01280 D15 -0.00143 -0.00018 -0.00410 0.00013 -0.00398 -0.00541 D16 3.13537 -0.00012 -0.00461 0.00174 -0.00289 3.13249 D17 3.13725 0.00006 -0.00006 0.00098 0.00093 3.13818 D18 -0.00621 0.00005 -0.00027 0.00115 0.00088 -0.00532 D19 0.00027 0.00000 0.00043 -0.00057 -0.00013 0.00014 D20 3.14000 -0.00001 0.00022 -0.00040 -0.00018 3.13982 D21 -3.13615 -0.00006 0.00010 -0.00118 -0.00107 -3.13723 D22 0.00806 -0.00004 0.00001 -0.00072 -0.00071 0.00735 D23 0.00060 -0.00001 -0.00041 0.00045 0.00004 0.00064 D24 -3.13837 0.00002 -0.00050 0.00090 0.00040 -3.13797 D25 -0.00100 0.00000 -0.00020 0.00031 0.00011 -0.00089 D26 3.14003 -0.00000 -0.00020 0.00022 0.00002 3.14005 D27 -3.14067 0.00001 0.00001 0.00014 0.00016 -3.14052 D28 0.00035 0.00001 0.00002 0.00005 0.00007 0.00042 D29 0.00086 0.00000 -0.00005 0.00006 0.00001 0.00088 D30 3.14080 0.00001 -0.00002 0.00011 0.00009 3.14090 D31 -3.14016 0.00001 -0.00006 0.00016 0.00010 -3.14007 D32 -0.00022 0.00001 -0.00003 0.00021 0.00018 -0.00004 D33 0.00000 -0.00001 0.00007 -0.00018 -0.00011 -0.00010 D34 3.13981 -0.00000 0.00011 -0.00021 -0.00010 3.13971 D35 -3.13994 -0.00001 0.00004 -0.00023 -0.00019 -3.14013 D36 -0.00013 -0.00001 0.00008 -0.00026 -0.00018 -0.00031 D37 -0.00074 0.00001 0.00016 -0.00008 0.00008 -0.00066 D38 3.13827 -0.00001 0.00025 -0.00052 -0.00027 3.13800 D39 -3.14055 0.00001 0.00012 -0.00005 0.00008 -3.14047 D40 -0.00154 -0.00002 0.00021 -0.00049 -0.00028 -0.00182 D41 0.06482 -0.00014 -0.00063 -0.00307 -0.00371 0.06111 D42 -3.07154 -0.00019 0.00006 -0.00496 -0.00491 -3.07645 D43 -3.11433 0.00006 -0.00060 0.00263 0.00203 -3.11230 D44 0.03250 0.00002 0.00009 0.00073 0.00083 0.03332 D45 -3.13542 -0.00003 0.00061 -0.00166 -0.00105 -3.13647 D46 0.02283 -0.00007 0.00060 -0.00247 -0.00187 0.02096 D47 0.00090 0.00001 -0.00009 0.00026 0.00017 0.00106 D48 -3.12404 -0.00003 -0.00010 -0.00056 -0.00066 -3.12470 D49 3.13407 0.00003 -0.00039 0.00124 0.00085 3.13492 D50 -0.00937 0.00003 -0.00034 0.00109 0.00074 -0.00863 D51 -0.00249 -0.00002 0.00028 -0.00059 -0.00031 -0.00280 D52 3.13726 -0.00002 0.00032 -0.00074 -0.00042 3.13684 D53 0.00167 0.00000 -0.00023 0.00031 0.00009 0.00176 D54 -3.13536 -0.00002 0.00008 -0.00044 -0.00036 -3.13572 D55 3.12687 0.00004 -0.00022 0.00112 0.00091 3.12778 D56 -0.01015 0.00002 0.00009 0.00037 0.00046 -0.00970 D57 -0.00266 -0.00001 0.00035 -0.00055 -0.00020 -0.00287 D58 3.14139 -0.00001 0.00022 -0.00045 -0.00023 3.14116 D59 3.13435 0.00001 0.00005 0.00020 0.00025 3.13460 D60 -0.00478 0.00001 -0.00009 0.00031 0.00022 -0.00456 D61 0.00108 0.00000 -0.00017 0.00022 0.00006 0.00114 D62 -3.13915 0.00001 -0.00026 0.00051 0.00025 -3.13891 D63 3.14021 0.00000 -0.00003 0.00011 0.00008 3.14029 D64 -0.00002 0.00001 -0.00012 0.00040 0.00027 0.00025 D65 0.00151 0.00001 -0.00015 0.00035 0.00020 0.00172 D66 -3.13819 0.00001 -0.00019 0.00051 0.00031 -3.13787 D67 -3.14144 0.00000 -0.00006 0.00007 0.00001 -3.14142 D68 0.00205 0.00000 -0.00010 0.00022 0.00012 0.00217 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.025235 0.001800 NO RMS Displacement 0.006064 0.001200 NO Predicted change in Energy=-1.075643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201840 0.355169 -0.271195 2 6 0 0.058143 -0.172644 1.156252 3 6 0 1.252800 -0.106012 2.057493 4 6 0 1.116263 -0.579538 3.367693 5 6 0 2.190944 -0.545321 4.242890 6 6 0 3.418657 -0.038126 3.821003 7 6 0 3.565632 0.434995 2.521468 8 6 0 2.488176 0.401904 1.643412 9 1 0 2.618849 0.777151 0.636801 10 1 0 4.518141 0.831317 2.191456 11 1 0 4.258327 -0.010834 4.505284 12 1 0 2.075170 -0.912748 5.255376 13 1 0 0.154781 -0.968553 3.676515 14 8 0 -0.995924 -0.628878 1.547881 15 6 0 -1.103117 0.326464 -1.062791 16 6 0 -1.568220 -0.947939 -1.685619 17 6 0 -0.893442 -2.160838 -1.521245 18 6 0 -1.365887 -3.318291 -2.128377 19 6 0 -2.516900 -3.274332 -2.907909 20 6 0 -3.197735 -2.069981 -3.076867 21 6 0 -2.727332 -0.916071 -2.469435 22 1 0 -3.243441 0.027985 -2.585569 23 1 0 -4.095778 -2.035071 -3.681805 24 1 0 -2.884948 -4.176776 -3.381567 25 1 0 -0.838293 -4.254147 -1.989973 26 1 0 -0.003805 -2.217158 -0.908003 27 8 0 -1.728140 1.359143 -1.199488 28 1 0 0.520740 1.398505 -0.232103 29 1 0 0.988858 -0.206668 -0.782982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528673 0.000000 3 C 2.596150 1.497958 0.000000 4 C 3.866698 2.485085 1.399819 0.000000 5 C 5.014418 3.770286 2.418485 1.386391 0.000000 6 C 5.220027 4.290925 2.793835 2.408243 1.393741 7 C 4.372693 3.812547 2.420156 2.782945 2.411240 8 C 2.982488 2.544108 1.398426 2.412160 2.782601 9 H 2.616192 2.780136 2.159729 3.399432 3.864701 10 H 4.992177 4.687341 3.399850 3.866111 3.394018 11 H 6.277245 5.374359 3.877361 3.389705 2.151418 12 H 5.971596 4.628062 3.399054 2.143333 1.083297 13 H 4.163996 2.644718 2.137956 1.082198 2.155428 14 O 2.389983 1.213499 2.364287 2.788455 4.174468 15 C 1.526551 2.553779 3.933643 5.037427 6.305640 16 C 2.613770 3.364873 4.762130 5.733945 7.031404 17 C 3.015387 3.468057 4.651454 5.517348 6.734136 18 C 4.404679 4.765685 5.890481 6.623339 7.805989 19 C 5.245672 5.724397 6.993147 7.735953 8.985835 20 C 5.030930 5.667445 7.072912 7.897110 9.216360 21 C 3.876642 4.632188 6.082000 6.997038 8.329598 22 H 4.163332 4.994190 6.464686 7.403879 8.745803 23 H 5.984565 6.643079 8.078867 8.887034 10.224628 24 H 6.304062 6.729537 7.954586 8.631472 9.853146 25 H 5.028107 5.230774 6.161304 6.784366 7.860042 26 H 2.657946 2.906032 3.850994 4.713589 5.843258 27 O 2.365272 3.329669 4.651947 5.719113 6.971777 28 H 1.091685 2.147099 2.835794 4.150401 5.156898 29 H 1.094067 2.151283 2.854487 4.169337 5.178715 6 7 8 9 10 6 C 0.000000 7 C 1.390768 0.000000 8 C 2.408594 1.390320 0.000000 9 H 3.382826 2.136689 1.082197 0.000000 10 H 2.149469 1.083168 2.146045 2.455035 0.000000 11 H 1.083527 2.148049 3.390295 4.274806 2.475989 12 H 2.151126 3.392954 3.865897 4.947987 4.289227 13 H 3.396978 3.864969 3.384729 4.284737 4.948115 14 O 5.000459 4.784087 3.634637 3.984164 5.740320 15 C 6.665644 5.886927 4.497400 4.116402 6.514871 16 C 7.484623 6.780009 5.418382 5.089314 7.432446 17 C 7.186077 6.554786 5.293206 5.062127 7.212653 18 C 8.309420 7.747780 6.551339 6.347990 8.396547 19 C 9.538455 8.957368 7.699351 7.440121 9.609978 20 C 9.771678 9.130137 7.792357 7.465262 9.783021 21 C 8.838189 8.144685 6.771565 6.410722 8.790572 22 H 9.242948 8.521206 7.132708 6.731371 9.149178 23 H 10.804936 10.162629 8.811653 8.464347 10.812538 24 H 10.427889 9.885557 8.665170 8.424990 10.533058 25 H 8.346490 7.857207 6.778325 6.645730 8.487501 26 H 6.230964 5.615698 4.424835 4.269733 6.272786 27 O 7.324425 6.536328 5.174525 4.754681 7.126930 28 H 5.185508 4.216855 2.895094 2.354386 4.708986 29 H 5.208552 4.239209 2.916454 2.374986 4.730808 11 12 13 14 15 11 H 0.000000 12 H 2.478358 0.000000 13 H 4.294552 2.486727 0.000000 14 O 6.060970 4.822625 2.443478 0.000000 15 C 7.737073 7.180277 5.071527 2.782045 0.000000 16 C 8.553017 7.839192 5.632196 3.299218 1.492762 17 C 8.214760 7.502864 5.434797 3.431754 2.537876 18 C 9.304651 8.493958 6.444414 4.569977 3.806411 19 C 10.559808 9.659368 7.470551 5.400542 4.285904 20 C 10.831526 9.928191 7.619755 5.321000 3.766547 21 C 9.912900 9.095974 6.788375 4.383957 2.482059 22 H 10.322704 9.521187 7.194073 4.750601 2.643658 23 H 11.870848 10.918489 8.564437 6.239879 4.625160 24 H 11.427330 10.481098 8.327614 6.360459 5.369433 25 H 9.282759 8.494015 6.624983 5.067921 4.681003 26 H 7.234453 6.634068 4.754153 3.088413 2.775330 27 O 8.382067 7.828915 5.721797 3.469352 1.214811 28 H 6.196662 6.153906 4.584122 3.094978 2.115710 29 H 6.220414 6.175791 4.600355 3.090395 2.176897 16 17 18 19 20 16 C 0.000000 17 C 1.397666 0.000000 18 C 2.419823 1.389789 0.000000 19 C 2.793938 2.407971 1.390839 0.000000 20 C 2.418650 2.781723 2.411136 1.393752 0.000000 21 C 1.399616 2.410740 2.782179 2.407891 1.386276 22 H 2.137453 3.383228 3.864169 3.396625 2.155209 23 H 3.399289 3.865074 3.392948 2.151172 1.083352 24 H 3.877551 3.389823 2.148261 1.083613 2.151572 25 H 3.399476 2.145854 1.083207 2.149503 3.393948 26 H 2.159398 1.081985 2.134731 3.381255 3.863525 27 O 2.363160 3.631875 4.782516 5.000994 4.176501 28 H 3.461540 4.041129 5.422489 6.182443 5.826675 29 H 2.811206 2.811915 4.127604 5.120177 5.124588 21 22 23 24 25 21 C 0.000000 22 H 1.082172 0.000000 23 H 2.143513 2.486848 0.000000 24 H 3.389547 4.294432 2.478538 0.000000 25 H 3.865373 4.947335 4.289266 2.476149 0.000000 26 H 3.398309 4.283706 4.946856 4.273126 2.452826 27 O 2.790654 2.447313 4.825795 6.061854 5.738094 28 H 4.573061 4.646094 6.708363 7.252696 6.073677 29 H 4.142154 4.606162 6.131864 6.125420 4.601890 26 27 28 29 26 H 0.000000 27 O 3.980983 0.000000 28 H 3.715509 2.448438 0.000000 29 H 2.245680 3.163434 1.760449 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071023 -1.064415 0.552619 2 6 0 0.905084 -0.307941 -0.481272 3 6 0 2.341030 -0.026232 -0.160992 4 6 0 3.106250 0.656795 -1.113571 5 6 0 4.439315 0.947178 -0.867206 6 6 0 5.027130 0.559976 0.335733 7 6 0 4.276275 -0.119112 1.289301 8 6 0 2.939617 -0.411536 1.042681 9 1 0 2.370758 -0.943551 1.794020 10 1 0 4.731014 -0.422759 2.224322 11 1 0 6.069161 0.786405 0.527911 12 1 0 5.023800 1.474922 -1.611113 13 1 0 2.631971 0.948062 -2.041673 14 8 0 0.417107 0.050141 -1.533049 15 6 0 -1.344990 -1.379077 0.076958 16 6 0 -2.402142 -0.326953 0.138620 17 6 0 -2.143221 0.982456 0.553203 18 6 0 -3.165562 1.922831 0.598195 19 6 0 -4.457875 1.562893 0.231035 20 6 0 -4.726046 0.260027 -0.185100 21 6 0 -3.705623 -0.677158 -0.231812 22 1 0 -3.892697 -1.692773 -0.555271 23 1 0 -5.731782 -0.020791 -0.473697 24 1 0 -5.254992 2.296078 0.266537 25 1 0 -2.952862 2.936343 0.915824 26 1 0 -1.141803 1.284349 0.830175 27 8 0 -1.595027 -2.500881 -0.316493 28 1 0 0.550678 -2.022582 0.761481 29 1 0 0.058521 -0.496177 1.487463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195170 0.2146816 0.2021586 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1056.6392468265 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.14D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.72D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001477 -0.000047 -0.000215 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484479901 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0041 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 -0.000032738 -0.000307884 -0.000516481 2 6 -0.000345751 0.000063252 0.000157224 3 6 0.000121899 -0.000142101 0.000056463 4 6 0.000153823 0.000083688 -0.000041158 5 6 0.000032799 0.000061478 -0.000150996 6 6 -0.000156595 -0.000006360 -0.000065761 7 6 -0.000195653 -0.000044938 0.000006270 8 6 0.000013493 -0.000032767 0.000184211 9 1 0.000035441 0.000033304 -0.000050641 10 1 0.000052860 0.000019273 -0.000007056 11 1 0.000044135 -0.000007313 0.000028456 12 1 0.000005640 -0.000013213 0.000054485 13 1 -0.000039984 -0.000030781 0.000030461 14 8 0.000160241 0.000099674 -0.000135806 15 6 -0.000058188 0.000483880 0.000352373 16 6 0.000052317 -0.000179315 -0.000089534 17 6 -0.000187124 -0.000075234 -0.000081738 18 6 -0.000125290 0.000122977 -0.000021832 19 6 0.000056830 0.000132851 0.000070272 20 6 0.000171548 0.000032933 0.000117120 21 6 -0.000044574 -0.000205867 -0.000016464 22 1 -0.000024608 0.000032786 -0.000006698 23 1 -0.000048678 -0.000005545 -0.000028755 24 1 -0.000009628 -0.000044041 -0.000023416 25 1 0.000023579 -0.000048407 0.000002722 26 1 0.000111154 -0.000057121 -0.000019713 27 8 0.000113415 -0.000230697 -0.000022776 28 1 0.000091797 0.000133841 0.000139228 29 1 0.000027838 0.000131647 0.000079541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516481 RMS 0.000133320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472289 RMS 0.000082179 Search for a local minimum. Step number 10 out of a maximum of 156 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 6 7 8 9 10 DE= -1.21D-05 DEPred=-1.08D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 2.9133D+00 7.7205D-02 Trust test= 1.12D+00 RLast= 2.57D-02 DXMaxT set to 1.73D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00540 0.02289 0.02472 0.02683 Eigenvalues --- 0.02720 0.02756 0.02763 0.02806 0.02812 Eigenvalues --- 0.02815 0.02818 0.02837 0.02839 0.02854 Eigenvalues --- 0.02854 0.02858 0.02858 0.02863 0.02865 Eigenvalues --- 0.02870 0.02870 0.03449 0.03719 0.04393 Eigenvalues --- 0.06224 0.09595 0.12050 0.15565 0.15967 Eigenvalues --- 0.15981 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16037 0.19595 0.21985 Eigenvalues --- 0.22000 0.22004 0.22023 0.23144 0.23485 Eigenvalues --- 0.24666 0.24725 0.25076 0.25611 0.26726 Eigenvalues --- 0.28568 0.30594 0.31450 0.32358 0.32740 Eigenvalues --- 0.33218 0.33222 0.33225 0.33241 0.33252 Eigenvalues --- 0.33253 0.33288 0.33473 0.34198 0.36346 Eigenvalues --- 0.44422 0.50269 0.50281 0.50386 0.51432 Eigenvalues --- 0.51953 0.53709 0.55804 0.56138 0.56384 Eigenvalues --- 0.56556 0.56584 0.56892 0.56925 0.99177 Eigenvalues --- 1.00925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-7.24915567D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84941 -0.55694 -0.22478 -0.12639 0.05871 Iteration 1 RMS(Cart)= 0.00819851 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88877 0.00004 -0.00133 0.00148 0.00016 2.88893 R2 2.88476 -0.00015 -0.00116 0.00031 -0.00085 2.88391 R3 2.06299 0.00016 0.00128 -0.00045 0.00083 2.06381 R4 2.06749 -0.00008 -0.00025 -0.00022 -0.00047 2.06701 R5 2.83073 0.00008 0.00028 -0.00002 0.00027 2.83100 R6 2.29318 -0.00022 -0.00045 0.00010 -0.00035 2.29283 R7 2.64527 -0.00007 -0.00018 0.00005 -0.00013 2.64514 R8 2.64264 -0.00007 -0.00009 -0.00003 -0.00011 2.64253 R9 2.61990 -0.00011 -0.00029 0.00007 -0.00023 2.61967 R10 2.04506 0.00006 0.00032 -0.00011 0.00021 2.04527 R11 2.63379 -0.00016 -0.00040 0.00005 -0.00034 2.63344 R12 2.04714 0.00005 0.00036 -0.00017 0.00019 2.04733 R13 2.62817 -0.00010 -0.00032 0.00014 -0.00018 2.62799 R14 2.04757 0.00005 0.00035 -0.00017 0.00018 2.04775 R15 2.62732 -0.00015 -0.00034 -0.00001 -0.00034 2.62698 R16 2.04689 0.00006 0.00037 -0.00018 0.00019 2.04708 R17 2.04506 0.00006 0.00023 0.00003 0.00025 2.04531 R18 2.82091 0.00030 0.00044 0.00046 0.00090 2.82181 R19 2.29566 -0.00025 -0.00035 -0.00006 -0.00041 2.29525 R20 2.64121 0.00004 0.00014 0.00005 0.00020 2.64140 R21 2.64489 0.00000 -0.00008 0.00013 0.00005 2.64494 R22 2.62632 -0.00008 -0.00023 0.00006 -0.00017 2.62615 R23 2.04466 0.00008 0.00058 -0.00024 0.00034 2.04500 R24 2.62830 -0.00015 -0.00035 0.00005 -0.00030 2.62800 R25 2.04696 0.00005 0.00035 -0.00017 0.00018 2.04715 R26 2.63381 -0.00014 -0.00038 0.00005 -0.00033 2.63348 R27 2.04773 0.00005 0.00034 -0.00017 0.00017 2.04790 R28 2.61968 -0.00015 -0.00032 -0.00003 -0.00035 2.61933 R29 2.04724 0.00006 0.00035 -0.00015 0.00020 2.04743 R30 2.04501 0.00004 0.00020 -0.00005 0.00015 2.04516 A1 1.97944 -0.00047 -0.00177 -0.00136 -0.00313 1.97631 A2 1.90076 -0.00001 -0.00202 -0.00020 -0.00223 1.89852 A3 1.90405 0.00015 0.00157 0.00039 0.00197 1.90602 A4 1.86111 0.00021 0.00152 -0.00027 0.00124 1.86235 A5 1.94196 0.00022 0.00047 0.00214 0.00262 1.94459 A6 1.87277 -0.00008 0.00021 -0.00073 -0.00052 1.87225 A7 2.06176 0.00014 0.00075 -0.00013 0.00060 2.06237 A8 2.10926 -0.00015 -0.00165 0.00107 -0.00060 2.10866 A9 2.11215 0.00002 0.00096 -0.00094 -0.00000 2.11215 A10 2.06042 -0.00000 -0.00015 0.00012 -0.00003 2.06039 A11 2.14426 0.00004 0.00043 -0.00027 0.00015 2.14441 A12 2.07851 -0.00003 -0.00027 0.00015 -0.00012 2.07839 A13 2.10239 0.00002 0.00017 -0.00005 0.00012 2.10251 A14 2.06616 0.00001 -0.00001 0.00003 0.00001 2.06618 A15 2.11464 -0.00003 -0.00015 0.00002 -0.00013 2.11450 A16 2.09522 -0.00000 -0.00000 -0.00006 -0.00006 2.09517 A17 2.09301 0.00002 0.00015 -0.00002 0.00013 2.09314 A18 2.09495 -0.00001 -0.00015 0.00008 -0.00007 2.09488 A19 2.09409 0.00000 -0.00004 0.00002 -0.00002 2.09407 A20 2.09512 0.00000 0.00001 0.00002 0.00002 2.09514 A21 2.09398 -0.00000 0.00003 -0.00004 -0.00000 2.09397 A22 2.09454 0.00002 0.00007 0.00004 0.00011 2.09465 A23 2.09681 -0.00002 -0.00017 0.00003 -0.00014 2.09667 A24 2.09183 -0.00000 0.00010 -0.00007 0.00002 2.09186 A25 2.10163 -0.00000 0.00008 -0.00012 -0.00004 2.10159 A26 2.10370 0.00003 0.00022 -0.00000 0.00022 2.10391 A27 2.07786 -0.00003 -0.00030 0.00012 -0.00018 2.07768 A28 2.09296 0.00002 -0.00035 0.00012 -0.00023 2.09273 A29 2.07394 0.00004 -0.00028 0.00096 0.00068 2.07462 A30 2.11586 -0.00007 0.00071 -0.00112 -0.00041 2.11545 A31 2.14286 0.00021 0.00042 0.00069 0.00111 2.14397 A32 2.06264 -0.00010 -0.00003 -0.00057 -0.00060 2.06204 A33 2.07767 -0.00011 -0.00039 -0.00012 -0.00050 2.07717 A34 2.10277 0.00000 0.00013 -0.00003 0.00010 2.10287 A35 2.10457 0.00007 0.00026 0.00028 0.00054 2.10511 A36 2.07574 -0.00007 -0.00038 -0.00024 -0.00062 2.07512 A37 2.09422 0.00003 0.00004 0.00011 0.00016 2.09437 A38 2.09225 -0.00001 0.00013 -0.00018 -0.00005 2.09221 A39 2.09671 -0.00002 -0.00017 0.00007 -0.00011 2.09660 A40 2.09383 -0.00000 -0.00006 -0.00006 -0.00012 2.09371 A41 2.09411 -0.00001 -0.00003 0.00003 -0.00000 2.09410 A42 2.09524 0.00001 0.00009 0.00003 0.00013 2.09537 A43 2.09485 0.00003 0.00011 -0.00005 0.00007 2.09491 A44 2.09494 -0.00002 -0.00013 0.00007 -0.00006 2.09488 A45 2.09340 -0.00001 0.00002 -0.00003 -0.00001 2.09339 A46 2.10302 0.00005 0.00016 0.00014 0.00031 2.10333 A47 2.06568 -0.00002 -0.00006 -0.00013 -0.00019 2.06549 A48 2.11448 -0.00003 -0.00010 -0.00001 -0.00011 2.11437 D1 -3.07061 0.00002 -0.00849 0.00133 -0.00718 -3.07779 D2 0.06730 0.00003 -0.00863 0.00126 -0.00739 0.05991 D3 -1.00141 -0.00002 -0.00908 -0.00000 -0.00908 -1.01049 D4 2.13650 -0.00000 -0.00922 -0.00008 -0.00929 2.12721 D5 1.03752 -0.00004 -0.00909 -0.00077 -0.00985 1.02766 D6 -2.10776 -0.00002 -0.00922 -0.00085 -0.01006 -2.11782 D7 -1.40325 -0.00002 0.00211 -0.00118 0.00094 -1.40231 D8 1.76940 -0.00006 -0.00105 0.00031 -0.00074 1.76866 D9 2.78800 0.00013 0.00466 0.00007 0.00473 2.79273 D10 -0.32253 0.00009 0.00150 0.00155 0.00305 -0.31948 D11 0.75117 -0.00001 0.00325 -0.00003 0.00322 0.75439 D12 -2.35936 -0.00005 0.00009 0.00145 0.00154 -2.35782 D13 3.13249 0.00001 -0.00119 0.00077 -0.00042 3.13207 D14 -0.01280 0.00004 0.00027 0.00136 0.00163 -0.01117 D15 -0.00541 -0.00001 -0.00105 0.00084 -0.00021 -0.00562 D16 3.13249 0.00002 0.00041 0.00143 0.00184 3.13432 D17 3.13818 0.00003 0.00090 0.00058 0.00148 3.13966 D18 -0.00532 0.00003 0.00102 0.00052 0.00155 -0.00378 D19 0.00014 -0.00001 -0.00051 0.00002 -0.00048 -0.00035 D20 3.13982 -0.00001 -0.00039 -0.00004 -0.00042 3.13940 D21 -3.13723 -0.00003 -0.00113 -0.00061 -0.00174 -3.13897 D22 0.00735 -0.00002 -0.00061 -0.00058 -0.00119 0.00616 D23 0.00064 0.00000 0.00035 -0.00002 0.00032 0.00096 D24 -3.13797 0.00001 0.00087 0.00001 0.00087 -3.13710 D25 -0.00089 0.00000 0.00029 0.00002 0.00031 -0.00058 D26 3.14005 0.00000 0.00022 -0.00007 0.00015 3.14020 D27 -3.14052 0.00000 0.00017 0.00008 0.00025 -3.14027 D28 0.00042 0.00000 0.00010 -0.00001 0.00009 0.00051 D29 0.00088 0.00000 0.00009 -0.00005 0.00003 0.00091 D30 3.14090 0.00000 0.00009 0.00005 0.00014 3.14104 D31 -3.14007 0.00000 0.00016 0.00003 0.00019 -3.13988 D32 -0.00004 0.00001 0.00016 0.00014 0.00030 0.00025 D33 -0.00010 -0.00000 -0.00025 0.00005 -0.00019 -0.00030 D34 3.13971 -0.00000 -0.00021 0.00001 -0.00020 3.13951 D35 -3.14013 -0.00001 -0.00025 -0.00006 -0.00030 -3.14043 D36 -0.00031 -0.00001 -0.00022 -0.00009 -0.00031 -0.00062 D37 -0.00066 0.00000 0.00003 -0.00001 0.00001 -0.00064 D38 3.13800 -0.00001 -0.00049 -0.00004 -0.00053 3.13747 D39 -3.14047 0.00000 -0.00001 0.00003 0.00002 -3.14045 D40 -0.00182 -0.00001 -0.00052 -0.00001 -0.00052 -0.00235 D41 0.06111 -0.00006 -0.00237 -0.00167 -0.00404 0.05707 D42 -3.07645 -0.00009 -0.00330 -0.00227 -0.00557 -3.08202 D43 -3.11230 -0.00002 0.00086 -0.00316 -0.00230 -3.11460 D44 0.03332 -0.00005 -0.00007 -0.00376 -0.00383 0.02949 D45 -3.13647 -0.00003 -0.00079 -0.00077 -0.00156 -3.13802 D46 0.02096 -0.00005 -0.00142 -0.00150 -0.00292 0.01803 D47 0.00106 0.00000 0.00015 -0.00016 -0.00001 0.00105 D48 -3.12470 -0.00002 -0.00048 -0.00089 -0.00138 -3.12608 D49 3.13492 0.00003 0.00055 0.00078 0.00133 3.13625 D50 -0.00863 0.00002 0.00047 0.00056 0.00103 -0.00759 D51 -0.00280 -0.00000 -0.00035 0.00020 -0.00014 -0.00295 D52 3.13684 -0.00001 -0.00043 -0.00002 -0.00044 3.13640 D53 0.00176 0.00000 0.00022 -0.00008 0.00014 0.00189 D54 -3.13572 -0.00001 -0.00035 -0.00003 -0.00039 -3.13610 D55 3.12778 0.00003 0.00085 0.00064 0.00149 3.12927 D56 -0.00970 0.00002 0.00028 0.00069 0.00097 -0.00873 D57 -0.00287 -0.00000 -0.00039 0.00028 -0.00011 -0.00298 D58 3.14116 -0.00000 -0.00031 0.00006 -0.00025 3.14091 D59 3.13460 0.00001 0.00018 0.00024 0.00041 3.13501 D60 -0.00456 0.00000 0.00026 0.00002 0.00028 -0.00428 D61 0.00114 -0.00000 0.00020 -0.00024 -0.00004 0.00109 D62 -3.13891 0.00000 0.00034 -0.00011 0.00023 -3.13868 D63 3.14029 0.00000 0.00012 -0.00002 0.00009 3.14039 D64 0.00025 0.00001 0.00026 0.00011 0.00037 0.00061 D65 0.00172 0.00000 0.00018 -0.00000 0.00017 0.00189 D66 -3.13787 0.00001 0.00026 0.00023 0.00048 -3.13739 D67 -3.14142 -0.00000 0.00003 -0.00013 -0.00010 -3.14152 D68 0.00217 0.00000 0.00011 0.00010 0.00021 0.00238 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.027315 0.001800 NO RMS Displacement 0.008209 0.001200 NO Predicted change in Energy=-3.607972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202473 0.363167 -0.274769 2 6 0 0.056329 -0.164629 1.152526 3 6 0 1.251120 -0.104971 2.054312 4 6 0 1.111423 -0.578135 3.364234 5 6 0 2.185268 -0.548681 4.240441 6 6 0 3.415258 -0.046330 3.819993 7 6 0 3.565327 0.426767 2.520906 8 6 0 2.488846 0.398297 1.641780 9 1 0 2.622140 0.774057 0.635560 10 1 0 4.519828 0.819567 2.192111 11 1 0 4.254506 -0.022843 4.505080 12 1 0 2.067077 -0.915968 5.252805 13 1 0 0.147956 -0.963246 3.672149 14 8 0 -1.000194 -0.615213 1.543494 15 6 0 -1.102500 0.330469 -1.065313 16 6 0 -1.565218 -0.946488 -1.685823 17 6 0 -0.886034 -2.157443 -1.524386 18 6 0 -1.358412 -3.316642 -2.128025 19 6 0 -2.513603 -3.276802 -2.901286 20 6 0 -3.198812 -2.074735 -3.067364 21 6 0 -2.728702 -0.919132 -2.463356 22 1 0 -3.248633 0.023208 -2.577100 23 1 0 -4.100414 -2.043004 -3.667351 24 1 0 -2.881395 -4.180780 -3.372414 25 1 0 -0.827040 -4.250837 -1.992126 26 1 0 0.008057 -2.211132 -0.917095 27 8 0 -1.731089 1.360691 -1.202269 28 1 0 0.517913 1.407897 -0.232677 29 1 0 0.992887 -0.194410 -0.785442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528756 0.000000 3 C 2.596811 1.498099 0.000000 4 C 3.867115 2.485129 1.399748 0.000000 5 C 5.014984 3.770291 2.418403 1.386272 0.000000 6 C 5.220800 4.290895 2.793665 2.407942 1.393559 7 C 4.373629 3.812516 2.419919 2.782565 2.410987 8 C 2.983605 2.544286 1.398366 2.411961 2.782438 9 H 2.617694 2.780607 2.159918 3.399463 3.864668 10 H 4.993331 4.687452 3.399738 3.865834 3.393808 11 H 6.278132 5.374423 3.877286 3.389521 2.151345 12 H 5.972186 4.628165 3.399097 2.143387 1.083398 13 H 4.164193 2.644747 2.137991 1.082309 2.155333 14 O 2.389501 1.213311 2.364254 2.788440 4.174341 15 C 1.526101 2.550846 3.932072 5.034670 6.303439 16 C 2.613618 3.361092 4.756944 5.727405 7.024599 17 C 3.016598 3.467738 4.646197 5.512046 6.727127 18 C 4.405895 4.764314 5.883572 6.615467 7.795937 19 C 5.246430 5.720451 6.985098 7.725306 8.973645 20 C 5.030973 5.661441 7.064944 7.885645 9.204411 21 C 3.876337 4.626042 6.075455 6.987391 8.320169 22 H 4.162503 4.986798 6.458651 7.393994 8.736887 23 H 5.984489 6.636114 8.070459 8.874247 10.211560 24 H 6.305006 6.725680 7.946021 8.619981 9.839653 25 H 5.029736 5.231278 6.154723 6.777682 7.850150 26 H 2.660337 2.910985 3.848425 4.713159 5.839877 27 O 2.365158 3.326638 4.652639 5.717680 6.971846 28 H 1.092124 2.145852 2.838428 4.151426 5.159171 29 H 1.093817 2.152614 2.852873 4.169066 5.177527 6 7 8 9 10 6 C 0.000000 7 C 1.390672 0.000000 8 C 2.408432 1.390138 0.000000 9 H 3.382703 2.136525 1.082332 0.000000 10 H 2.149385 1.083269 2.145978 2.454820 0.000000 11 H 1.083621 2.148038 3.390192 4.274676 2.475859 12 H 2.151002 3.392781 3.865835 4.948053 4.289047 13 H 3.396741 3.864702 3.384665 4.284937 4.947950 14 O 5.000229 4.783831 3.634593 3.984435 5.740205 15 C 6.664708 5.887176 4.497857 4.118578 6.516180 16 C 7.478598 6.775314 5.414501 5.087540 7.428668 17 C 7.177764 6.546536 5.286419 5.056318 7.204047 18 C 8.298300 7.737497 6.543210 6.341610 8.386031 19 C 9.526958 8.948182 7.692223 7.436034 9.601671 20 C 9.761969 9.123587 7.787258 7.463964 9.778368 21 C 8.831222 8.140583 6.768350 6.411059 8.788494 22 H 9.237698 8.519540 7.131501 6.734310 9.150330 23 H 10.795015 10.156666 8.807109 8.464255 10.809079 24 H 10.415000 9.875268 8.657343 8.420402 10.523570 25 H 8.334008 7.844763 6.768665 6.637104 8.473833 26 H 6.223776 5.606471 4.417157 4.260930 6.261659 27 O 7.327190 6.541121 5.179061 4.761550 7.133624 28 H 5.189751 4.222743 2.901285 2.362913 4.716042 29 H 5.205751 4.235002 2.912148 2.368891 4.725811 11 12 13 14 15 11 H 0.000000 12 H 2.478228 0.000000 13 H 4.294402 2.486712 0.000000 14 O 6.060840 4.822613 2.443471 0.000000 15 C 7.736384 7.177635 5.067631 2.776806 0.000000 16 C 8.546905 7.831925 5.625221 3.295069 1.493238 17 C 8.205860 7.496162 5.431318 3.435606 2.539155 18 C 9.292580 8.483741 6.438139 4.572317 3.807396 19 C 10.547503 9.646003 7.459657 5.397270 4.286538 20 C 10.821466 9.914512 7.606399 5.312639 3.766662 21 C 9.905939 9.085078 6.776542 4.374351 2.482047 22 H 10.317776 9.510322 7.180739 4.737335 2.643065 23 H 11.860623 10.903088 8.548847 6.229193 4.625090 24 H 11.413345 10.466173 8.315970 6.357541 5.370154 25 H 9.268858 8.484474 6.621396 5.074283 4.682224 26 H 7.226404 6.632094 4.757935 3.101294 2.777596 27 O 8.385425 7.827977 5.717643 3.460870 1.214594 28 H 6.201249 6.155548 4.583323 3.090697 2.116571 29 H 6.217493 6.175351 4.601645 3.094090 2.178182 16 17 18 19 20 16 C 0.000000 17 C 1.397771 0.000000 18 C 2.419905 1.389699 0.000000 19 C 2.794128 2.407862 1.390678 0.000000 20 C 2.418725 2.781468 2.410760 1.393577 0.000000 21 C 1.399643 2.410498 2.781761 2.407625 1.386091 22 H 2.137421 3.383092 3.863832 3.396385 2.155042 23 H 3.399415 3.864923 3.392676 2.151065 1.083456 24 H 3.877829 3.389774 2.148189 1.083702 2.151566 25 H 3.399625 2.145824 1.083303 2.149375 3.393650 26 H 2.159968 1.082167 2.134418 3.381041 3.863454 27 O 2.363136 3.632512 4.782609 5.000533 4.175517 28 H 3.463263 4.043665 5.425330 6.185302 5.829084 29 H 2.814286 2.816005 4.132731 5.125759 5.129633 21 22 23 24 25 21 C 0.000000 22 H 1.082252 0.000000 23 H 2.143429 2.486646 0.000000 24 H 3.389403 4.294287 2.478524 0.000000 25 H 3.865053 4.947097 4.289042 2.475980 0.000000 26 H 3.398534 4.284148 4.946889 4.272826 2.452239 27 O 2.789832 2.445805 4.824466 6.061406 5.738504 28 H 4.575095 4.647639 6.710786 7.255795 6.076662 29 H 4.146184 4.609543 6.137134 6.131365 4.606823 26 27 28 29 26 H 0.000000 27 O 3.982948 0.000000 28 H 3.718299 2.449561 0.000000 29 H 2.248197 3.164195 1.760266 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070935 -1.069307 0.560290 2 6 0 0.903365 -0.318370 -0.479061 3 6 0 2.338266 -0.028647 -0.160592 4 6 0 3.101389 0.648779 -1.118732 5 6 0 4.433652 0.944645 -0.875245 6 6 0 5.022915 0.568287 0.330214 7 6 0 4.274322 -0.105506 1.289162 8 6 0 2.938475 -0.403265 1.045574 9 1 0 2.371671 -0.931596 1.801247 10 1 0 4.730458 -0.400907 2.226258 11 1 0 6.064459 0.799119 0.520311 12 1 0 5.016566 1.468183 -1.623491 13 1 0 2.626035 0.931526 -2.049047 14 8 0 0.414610 0.028887 -1.533886 15 6 0 -1.345432 -1.381761 0.085675 16 6 0 -2.399681 -0.325803 0.142850 17 6 0 -2.139244 0.983729 0.556448 18 6 0 -3.159126 1.926927 0.594950 19 6 0 -4.450610 1.570114 0.222470 20 6 0 -4.720398 0.267444 -0.192648 21 6 0 -3.702537 -0.672541 -0.233100 22 1 0 -3.891011 -1.688104 -0.556177 23 1 0 -5.725624 -0.011014 -0.485661 24 1 0 -5.245864 2.305666 0.253192 25 1 0 -2.945154 2.940379 0.912244 26 1 0 -1.138630 1.283697 0.839070 27 8 0 -1.598873 -2.503551 -0.304959 28 1 0 0.550716 -2.027941 0.769012 29 1 0 0.062732 -0.500068 1.494279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2158521 0.2150646 0.2024780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1056.8587930651 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.15D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.71D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002799 -0.000120 0.000150 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484484164 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0041 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 0.000054941 0.000115579 -0.000071755 2 6 0.000048077 -0.000109738 0.000087791 3 6 0.000007728 -0.000001519 0.000038512 4 6 -0.000027996 -0.000017595 -0.000035947 5 6 0.000010846 -0.000004139 0.000013646 6 6 0.000010526 0.000000208 0.000014878 7 6 0.000022801 0.000006885 -0.000010125 8 6 -0.000041806 0.000023702 -0.000005721 9 1 -0.000000434 -0.000010254 0.000006849 10 1 -0.000006152 -0.000002067 0.000005636 11 1 -0.000004796 0.000002735 -0.000008581 12 1 -0.000001672 0.000003278 -0.000010786 13 1 0.000016959 0.000002192 0.000001799 14 8 -0.000056788 0.000040156 0.000013787 15 6 -0.000009115 0.000104906 0.000018326 16 6 -0.000009573 -0.000175847 -0.000033254 17 6 0.000002626 0.000092106 -0.000002459 18 6 -0.000002453 -0.000010544 -0.000029689 19 6 0.000005797 -0.000022946 0.000002943 20 6 -0.000012345 0.000010502 -0.000006591 21 6 -0.000022815 0.000006985 0.000044113 22 1 0.000004185 -0.000012914 -0.000006048 23 1 0.000007893 0.000001061 0.000003836 24 1 0.000000825 0.000005390 0.000008198 25 1 -0.000001317 0.000008248 0.000006618 26 1 0.000011990 0.000012370 -0.000015527 27 8 0.000045402 0.000004366 -0.000030319 28 1 -0.000027271 -0.000041992 0.000001859 29 1 -0.000026065 -0.000031115 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175847 RMS 0.000037386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129634 RMS 0.000024976 Search for a local minimum. Step number 11 out of a maximum of 156 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 6 7 8 9 10 11 DE= -4.26D-06 DEPred=-3.61D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 2.9133D+00 7.7061D-02 Trust test= 1.18D+00 RLast= 2.57D-02 DXMaxT set to 1.73D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00542 0.01775 0.02486 0.02713 Eigenvalues --- 0.02731 0.02754 0.02779 0.02810 0.02813 Eigenvalues --- 0.02815 0.02822 0.02837 0.02843 0.02854 Eigenvalues --- 0.02856 0.02858 0.02859 0.02863 0.02867 Eigenvalues --- 0.02870 0.02876 0.03483 0.03633 0.04747 Eigenvalues --- 0.06193 0.09649 0.12204 0.15556 0.15966 Eigenvalues --- 0.15984 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16066 0.19870 0.21982 Eigenvalues --- 0.22000 0.22009 0.22026 0.23187 0.23482 Eigenvalues --- 0.24575 0.24709 0.25123 0.25662 0.26617 Eigenvalues --- 0.28580 0.30659 0.31465 0.32467 0.32730 Eigenvalues --- 0.33218 0.33222 0.33225 0.33241 0.33252 Eigenvalues --- 0.33254 0.33290 0.33483 0.34738 0.38612 Eigenvalues --- 0.44307 0.50266 0.50273 0.50399 0.51453 Eigenvalues --- 0.52840 0.53698 0.55803 0.56268 0.56475 Eigenvalues --- 0.56559 0.56883 0.56921 0.57374 0.99105 Eigenvalues --- 1.02033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.55035886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27207 0.01886 -0.15873 -0.11470 -0.03495 RFO-DIIS coefs: 0.01746 Iteration 1 RMS(Cart)= 0.00568567 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88893 0.00013 -0.00045 0.00067 0.00022 2.88915 R2 2.88391 0.00000 -0.00065 0.00041 -0.00023 2.88368 R3 2.06381 -0.00005 0.00070 -0.00049 0.00021 2.06403 R4 2.06701 -0.00000 -0.00022 0.00007 -0.00015 2.06686 R5 2.83100 -0.00000 0.00016 -0.00014 0.00002 2.83102 R6 2.29283 0.00004 -0.00025 0.00019 -0.00006 2.29276 R7 2.64514 -0.00002 -0.00010 0.00003 -0.00007 2.64507 R8 2.64253 -0.00002 -0.00006 0.00002 -0.00004 2.64249 R9 2.61967 0.00002 -0.00016 0.00013 -0.00003 2.61964 R10 2.04527 -0.00002 0.00017 -0.00014 0.00003 2.04530 R11 2.63344 0.00001 -0.00023 0.00016 -0.00007 2.63337 R12 2.04733 -0.00001 0.00018 -0.00014 0.00004 2.04736 R13 2.62799 0.00000 -0.00016 0.00012 -0.00004 2.62795 R14 2.04775 -0.00001 0.00017 -0.00013 0.00004 2.04779 R15 2.62698 0.00001 -0.00021 0.00014 -0.00007 2.62691 R16 2.04708 -0.00001 0.00018 -0.00013 0.00005 2.04713 R17 2.04531 -0.00001 0.00015 -0.00010 0.00004 2.04535 R18 2.82181 0.00009 0.00039 -0.00007 0.00032 2.82213 R19 2.29525 -0.00002 -0.00023 0.00011 -0.00012 2.29512 R20 2.64140 -0.00008 0.00011 -0.00016 -0.00004 2.64136 R21 2.64494 -0.00001 -0.00002 -0.00001 -0.00002 2.64492 R22 2.62615 0.00001 -0.00013 0.00009 -0.00004 2.62611 R23 2.04500 0.00000 0.00030 -0.00020 0.00009 2.04509 R24 2.62800 -0.00001 -0.00020 0.00013 -0.00007 2.62793 R25 2.04715 -0.00001 0.00017 -0.00013 0.00005 2.04719 R26 2.63348 0.00002 -0.00022 0.00015 -0.00007 2.63341 R27 2.04790 -0.00001 0.00017 -0.00013 0.00004 2.04794 R28 2.61933 0.00000 -0.00020 0.00014 -0.00006 2.61927 R29 2.04743 -0.00001 0.00017 -0.00013 0.00004 2.04748 R30 2.04516 -0.00001 0.00011 -0.00009 0.00002 2.04518 A1 1.97631 -0.00003 -0.00138 0.00078 -0.00060 1.97571 A2 1.89852 0.00001 -0.00141 0.00060 -0.00081 1.89771 A3 1.90602 0.00000 0.00119 -0.00042 0.00077 1.90679 A4 1.86235 0.00001 0.00086 -0.00034 0.00052 1.86287 A5 1.94459 -0.00001 0.00080 -0.00080 0.00001 1.94460 A6 1.87225 0.00002 -0.00009 0.00020 0.00011 1.87236 A7 2.06237 -0.00001 0.00041 -0.00030 0.00010 2.06247 A8 2.10866 -0.00002 -0.00073 0.00046 -0.00027 2.10839 A9 2.11215 0.00002 0.00033 -0.00016 0.00017 2.11232 A10 2.06039 0.00003 -0.00005 0.00017 0.00011 2.06050 A11 2.14441 -0.00004 0.00019 -0.00028 -0.00009 2.14432 A12 2.07839 0.00001 -0.00013 0.00011 -0.00002 2.07836 A13 2.10251 -0.00001 0.00009 -0.00010 -0.00000 2.10250 A14 2.06618 0.00001 -0.00001 0.00006 0.00006 2.06623 A15 2.11450 -0.00000 -0.00009 0.00003 -0.00005 2.11445 A16 2.09517 0.00000 -0.00002 0.00003 0.00002 2.09518 A17 2.09314 -0.00001 0.00009 -0.00009 0.00000 2.09314 A18 2.09488 0.00000 -0.00007 0.00005 -0.00002 2.09486 A19 2.09407 -0.00000 -0.00002 0.00001 -0.00001 2.09406 A20 2.09514 0.00001 0.00001 0.00002 0.00003 2.09517 A21 2.09397 -0.00000 0.00001 -0.00003 -0.00002 2.09396 A22 2.09465 -0.00001 0.00005 -0.00006 -0.00001 2.09464 A23 2.09667 0.00000 -0.00009 0.00006 -0.00004 2.09664 A24 2.09186 0.00001 0.00004 0.00001 0.00005 2.09190 A25 2.10159 0.00001 0.00002 0.00001 0.00003 2.10162 A26 2.10391 -0.00001 0.00013 -0.00011 0.00002 2.10394 A27 2.07768 -0.00000 -0.00015 0.00010 -0.00005 2.07762 A28 2.09273 -0.00010 -0.00023 -0.00019 -0.00042 2.09231 A29 2.07462 0.00003 0.00011 0.00017 0.00028 2.07490 A30 2.11545 0.00007 0.00015 0.00001 0.00016 2.11561 A31 2.14397 -0.00008 0.00044 -0.00038 0.00006 2.14403 A32 2.06204 0.00005 -0.00016 0.00019 0.00003 2.06206 A33 2.07717 0.00003 -0.00028 0.00019 -0.00008 2.07709 A34 2.10287 0.00000 0.00008 -0.00005 0.00003 2.10290 A35 2.10511 -0.00001 0.00023 -0.00013 0.00011 2.10522 A36 2.07512 0.00001 -0.00030 0.00017 -0.00013 2.07499 A37 2.09437 -0.00000 0.00006 -0.00003 0.00003 2.09440 A38 2.09221 -0.00001 0.00004 -0.00006 -0.00003 2.09218 A39 2.09660 0.00001 -0.00009 0.00009 -0.00000 2.09660 A40 2.09371 -0.00001 -0.00006 0.00001 -0.00004 2.09367 A41 2.09410 0.00000 -0.00001 0.00001 -0.00000 2.09410 A42 2.09537 0.00001 0.00007 -0.00002 0.00005 2.09541 A43 2.09491 -0.00001 0.00006 -0.00004 0.00002 2.09493 A44 2.09488 0.00000 -0.00006 0.00005 -0.00001 2.09487 A45 2.09339 0.00000 0.00000 -0.00002 -0.00001 2.09338 A46 2.10333 -0.00001 0.00014 -0.00009 0.00005 2.10338 A47 2.06549 0.00001 -0.00008 0.00008 0.00001 2.06550 A48 2.11437 -0.00000 -0.00007 0.00001 -0.00006 2.11431 D1 -3.07779 -0.00001 -0.00513 -0.00039 -0.00552 -3.08331 D2 0.05991 -0.00003 -0.00616 -0.00035 -0.00651 0.05340 D3 -1.01049 -0.00000 -0.00586 0.00008 -0.00579 -1.01627 D4 2.12721 -0.00002 -0.00689 0.00011 -0.00678 2.12043 D5 1.02766 0.00003 -0.00610 0.00042 -0.00569 1.02198 D6 -2.11782 0.00001 -0.00713 0.00045 -0.00668 -2.12450 D7 -1.40231 0.00002 0.00085 0.00037 0.00121 -1.40110 D8 1.76866 0.00001 -0.00040 0.00087 0.00047 1.76913 D9 2.79273 0.00001 0.00284 -0.00061 0.00223 2.79496 D10 -0.31948 -0.00000 0.00159 -0.00010 0.00149 -0.31800 D11 0.75439 -0.00001 0.00201 -0.00023 0.00179 0.75618 D12 -2.35782 -0.00002 0.00076 0.00028 0.00104 -2.35678 D13 3.13207 0.00001 -0.00106 0.00092 -0.00015 3.13192 D14 -0.01117 0.00001 0.00004 0.00046 0.00050 -0.01067 D15 -0.00562 0.00003 -0.00003 0.00088 0.00085 -0.00477 D16 3.13432 0.00003 0.00107 0.00042 0.00150 3.13582 D17 3.13966 0.00000 0.00072 -0.00022 0.00049 3.14016 D18 -0.00378 0.00000 0.00079 -0.00028 0.00051 -0.00327 D19 -0.00035 0.00000 -0.00034 0.00021 -0.00013 -0.00048 D20 3.13940 0.00000 -0.00027 0.00016 -0.00011 3.13928 D21 -3.13897 -0.00000 -0.00087 0.00028 -0.00059 -3.13956 D22 0.00616 -0.00000 -0.00053 0.00008 -0.00046 0.00570 D23 0.00096 -0.00000 0.00024 -0.00018 0.00006 0.00102 D24 -3.13710 -0.00000 0.00058 -0.00038 0.00020 -3.13690 D25 -0.00058 0.00000 0.00021 -0.00009 0.00011 -0.00047 D26 3.14020 -0.00000 0.00014 -0.00009 0.00005 3.14025 D27 -3.14027 0.00000 0.00013 -0.00003 0.00009 -3.14018 D28 0.00051 -0.00000 0.00006 -0.00003 0.00003 0.00054 D29 0.00091 -0.00000 0.00004 -0.00007 -0.00002 0.00089 D30 3.14104 -0.00000 0.00007 -0.00006 0.00001 3.14105 D31 -3.13988 -0.00000 0.00011 -0.00007 0.00004 -3.13983 D32 0.00025 0.00000 0.00014 -0.00006 0.00008 0.00033 D33 -0.00030 0.00000 -0.00015 0.00010 -0.00005 -0.00034 D34 3.13951 0.00000 -0.00014 0.00009 -0.00005 3.13946 D35 -3.14043 0.00000 -0.00017 0.00009 -0.00008 -3.14051 D36 -0.00062 0.00000 -0.00016 0.00008 -0.00008 -0.00070 D37 -0.00064 -0.00000 0.00000 0.00002 0.00002 -0.00062 D38 3.13747 0.00000 -0.00033 0.00022 -0.00011 3.13736 D39 -3.14045 0.00000 -0.00001 0.00003 0.00003 -3.14043 D40 -0.00235 0.00000 -0.00034 0.00024 -0.00011 -0.00245 D41 0.05707 -0.00007 -0.00184 -0.00153 -0.00337 0.05370 D42 -3.08202 -0.00007 -0.00254 -0.00105 -0.00359 -3.08562 D43 -3.11460 -0.00006 -0.00056 -0.00205 -0.00261 -3.11721 D44 0.02949 -0.00006 -0.00126 -0.00157 -0.00283 0.02666 D45 -3.13802 -0.00000 -0.00067 0.00039 -0.00029 -3.13831 D46 0.01803 -0.00001 -0.00127 0.00035 -0.00092 0.01712 D47 0.00105 -0.00000 0.00003 -0.00010 -0.00007 0.00099 D48 -3.12608 -0.00001 -0.00056 -0.00014 -0.00070 -3.12678 D49 3.13625 0.00000 0.00053 -0.00020 0.00033 3.13658 D50 -0.00759 0.00000 0.00042 -0.00018 0.00024 -0.00736 D51 -0.00295 0.00000 -0.00014 0.00027 0.00012 -0.00282 D52 3.13640 0.00000 -0.00026 0.00029 0.00003 3.13643 D53 0.00189 -0.00000 0.00012 -0.00019 -0.00007 0.00182 D54 -3.13610 0.00000 -0.00023 0.00014 -0.00009 -3.13619 D55 3.12927 0.00001 0.00071 -0.00016 0.00055 3.12982 D56 -0.00873 0.00001 0.00036 0.00017 0.00053 -0.00820 D57 -0.00298 0.00001 -0.00017 0.00033 0.00016 -0.00282 D58 3.14091 0.00001 -0.00018 0.00026 0.00008 3.14099 D59 3.13501 0.00000 0.00018 -0.00001 0.00018 3.13519 D60 -0.00428 0.00000 0.00017 -0.00007 0.00010 -0.00419 D61 0.00109 -0.00000 0.00006 -0.00016 -0.00010 0.00099 D62 -3.13868 -0.00000 0.00018 -0.00023 -0.00005 -3.13873 D63 3.14039 -0.00000 0.00007 -0.00010 -0.00002 3.14036 D64 0.00061 -0.00000 0.00019 -0.00016 0.00003 0.00064 D65 0.00189 -0.00000 0.00010 -0.00014 -0.00004 0.00185 D66 -3.13739 -0.00000 0.00021 -0.00016 0.00006 -3.13733 D67 -3.14152 -0.00000 -0.00002 -0.00007 -0.00009 3.14157 D68 0.00238 -0.00000 0.00010 -0.00009 0.00001 0.00239 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.020588 0.001800 NO RMS Displacement 0.005689 0.001200 NO Predicted change in Energy=-7.320005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200876 0.368796 -0.275493 2 6 0 0.053537 -0.158785 1.151881 3 6 0 1.249029 -0.104049 2.053069 4 6 0 1.108260 -0.576775 3.362994 5 6 0 2.182587 -0.551151 4.238704 6 6 0 3.414087 -0.053012 3.817799 7 6 0 3.565210 0.419713 2.518723 8 6 0 2.488286 0.395008 1.640088 9 1 0 2.622452 0.770539 0.633874 10 1 0 4.520942 0.809301 2.189594 11 1 0 4.253751 -0.032525 4.502508 12 1 0 2.063572 -0.918118 5.251111 13 1 0 0.143593 -0.958538 3.671380 14 8 0 -1.004881 -0.604318 1.543412 15 6 0 -1.103357 0.333867 -1.066923 16 6 0 -1.564099 -0.944821 -1.685745 17 6 0 -0.881545 -2.153940 -1.524955 18 6 0 -1.352373 -3.314770 -2.126618 19 6 0 -2.509432 -3.278490 -2.897190 20 6 0 -3.197950 -2.078281 -3.062694 21 6 0 -2.729353 -0.921045 -2.460717 22 1 0 -3.251947 0.019883 -2.574058 23 1 0 -4.101025 -2.049274 -3.660642 24 1 0 -2.876043 -4.183804 -3.366719 25 1 0 -0.818267 -4.247513 -1.991265 26 1 0 0.014439 -2.204939 -0.920138 27 8 0 -1.733281 1.362993 -1.205391 28 1 0 0.514715 1.414084 -0.232420 29 1 0 0.992581 -0.187332 -0.785574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528871 0.000000 3 C 2.596999 1.498111 0.000000 4 C 3.867304 2.485191 1.399711 0.000000 5 C 5.015123 3.770316 2.418353 1.386255 0.000000 6 C 5.220889 4.290875 2.793627 2.407907 1.393520 7 C 4.373669 3.812449 2.419887 2.782515 2.410925 8 C 2.983686 2.544217 1.398345 2.411896 2.782351 9 H 2.617704 2.780521 2.159932 3.399431 3.864602 10 H 4.993362 4.687403 3.399744 3.865808 3.393757 11 H 6.278228 5.374425 3.877270 3.389515 2.151345 12 H 5.972364 4.628230 3.399068 2.143390 1.083419 13 H 4.164481 2.644917 2.138007 1.082325 2.155300 14 O 2.389397 1.213278 2.364346 2.788727 4.174611 15 C 1.525977 2.550334 3.931901 5.034351 6.303203 16 C 2.613338 3.359571 4.753874 5.724223 7.020807 17 C 3.016121 3.467056 4.641515 5.508069 6.721429 18 C 4.405440 4.762917 5.877568 6.609627 7.787866 19 C 5.246118 5.718071 6.979123 7.718604 8.965177 20 C 5.030774 5.658558 7.060046 7.879558 9.197430 21 C 3.876227 4.623460 6.072008 6.982937 8.315421 22 H 4.162587 4.984052 6.456350 7.390264 8.733497 23 H 5.984367 6.632851 8.065573 8.867714 10.204304 24 H 6.304702 6.723166 7.939441 8.612454 9.829973 25 H 5.029198 5.230403 6.148061 6.771552 7.840966 26 H 2.659781 2.912308 3.844205 4.710900 5.835198 27 O 2.365186 3.326448 4.654454 5.719020 6.973962 28 H 1.092235 2.145435 2.840317 4.152447 5.160901 29 H 1.093735 2.153218 2.851419 4.168412 5.176084 6 7 8 9 10 6 C 0.000000 7 C 1.390649 0.000000 8 C 2.408371 1.390099 0.000000 9 H 3.382647 2.136476 1.082354 0.000000 10 H 2.149363 1.083295 2.145992 2.454798 0.000000 11 H 1.083642 2.148024 3.390147 4.274620 2.475809 12 H 2.150972 3.392735 3.865768 4.948008 4.289001 13 H 3.396697 3.864668 3.384645 4.284961 4.947942 14 O 5.000405 4.783890 3.634586 3.984349 5.740260 15 C 6.664645 5.887253 4.497950 4.118864 6.516416 16 C 7.474400 6.771212 5.410927 5.084318 7.424481 17 C 7.170173 6.538246 5.279242 5.048873 7.194827 18 C 8.288202 7.727107 6.534615 6.333190 8.374573 19 C 9.517503 8.939244 7.684963 7.429621 9.592265 20 C 9.755098 9.117704 7.782454 7.460393 9.772714 21 C 8.826954 8.137198 6.765528 6.409350 8.785572 22 H 9.235647 8.518798 7.130921 6.735197 9.150594 23 H 10.788376 10.151434 8.802913 8.461640 10.804398 24 H 10.404157 9.865117 8.649258 8.413305 10.512806 25 H 8.321772 7.831850 6.758182 6.626519 8.459202 26 H 6.215822 5.596654 4.408446 4.250900 6.250171 27 O 7.330273 6.544678 5.182218 4.765114 7.137773 28 H 5.192591 4.226474 2.905131 2.367946 4.720357 29 H 5.203151 4.231466 2.908623 2.364070 4.721677 11 12 13 14 15 11 H 0.000000 12 H 2.478218 0.000000 13 H 4.294377 2.486666 0.000000 14 O 6.061056 4.822956 2.443913 0.000000 15 C 7.736369 7.177358 5.067219 2.775561 0.000000 16 C 8.542490 7.828198 5.622738 3.294863 1.493407 17 C 8.197682 7.491065 5.429714 3.439683 2.539326 18 C 9.281544 8.476055 6.434790 4.575633 3.807560 19 C 10.537194 9.637350 7.454316 5.397574 4.286728 20 C 10.814122 9.907015 7.600492 5.310210 3.766812 21 C 9.901501 9.079892 6.771842 4.371175 2.482202 22 H 10.315815 9.506202 7.175827 4.732071 2.643195 23 H 11.853547 10.895004 8.541957 6.225446 4.625230 24 H 11.401395 10.456170 8.309956 6.357936 5.370365 25 H 9.255300 8.475959 6.618768 5.079531 4.682385 26 H 7.217772 6.628663 4.759436 3.109675 2.777868 27 O 8.388810 7.829813 5.717959 3.457860 1.214528 28 H 6.204241 6.156885 4.583309 3.088155 2.116937 29 H 6.214741 6.174353 4.602170 3.096434 2.178017 16 17 18 19 20 16 C 0.000000 17 C 1.397748 0.000000 18 C 2.419887 1.389677 0.000000 19 C 2.794148 2.407832 1.390641 0.000000 20 C 2.418716 2.781383 2.410663 1.393538 0.000000 21 C 1.399631 2.410410 2.781657 2.407575 1.386057 22 H 2.137425 3.383035 3.863741 3.396322 2.154988 23 H 3.399416 3.864862 3.392609 2.151046 1.083479 24 H 3.877871 3.389758 2.148172 1.083723 2.151576 25 H 3.399615 2.145810 1.083328 2.149359 3.393585 26 H 2.160054 1.082217 2.134360 3.381001 3.863422 27 O 2.363338 3.632684 4.782804 5.000795 4.175786 28 H 3.463820 4.043635 5.425501 6.186009 5.830175 29 H 2.814375 2.815418 4.132563 5.126233 5.130449 21 22 23 24 25 21 C 0.000000 22 H 1.082264 0.000000 23 H 2.143409 2.486565 0.000000 24 H 3.389388 4.294251 2.478545 0.000000 25 H 3.864975 4.947031 4.289006 2.475959 0.000000 26 H 3.398554 4.284223 4.946881 4.272769 2.452106 27 O 2.790131 2.446128 4.824731 6.061699 5.738696 28 H 4.576255 4.649173 6.712124 7.256543 6.076517 29 H 4.146955 4.610600 6.138213 6.131912 4.606293 26 27 28 29 26 H 0.000000 27 O 3.983219 0.000000 28 H 3.717601 2.450055 0.000000 29 H 2.246243 3.163870 1.760360 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070550 -1.072085 0.564122 2 6 0 0.902620 -0.326187 -0.479306 3 6 0 2.336472 -0.030932 -0.161140 4 6 0 3.099281 0.641611 -1.122909 5 6 0 4.430693 0.941662 -0.879980 6 6 0 5.019437 0.574326 0.328466 7 6 0 4.271175 -0.094651 1.291003 8 6 0 2.936182 -0.396525 1.048016 9 1 0 2.369678 -0.921126 1.806539 10 1 0 4.726971 -0.383085 2.230462 11 1 0 6.060346 0.808440 0.518150 12 1 0 5.013392 1.461422 -1.631051 13 1 0 2.624413 0.917324 -2.055598 14 8 0 0.414407 0.011778 -1.537357 15 6 0 -1.346661 -1.383823 0.091960 16 6 0 -2.398406 -0.324923 0.145150 17 6 0 -2.135349 0.984838 0.556279 18 6 0 -3.152806 1.930775 0.590755 19 6 0 -4.444485 1.576581 0.216598 20 6 0 -4.716913 0.273697 -0.195984 21 6 0 -3.701493 -0.669041 -0.232359 22 1 0 -3.892101 -1.684834 -0.553494 23 1 0 -5.722334 -0.002794 -0.490278 24 1 0 -5.237839 2.314340 0.244122 25 1 0 -2.936751 2.944370 0.906262 26 1 0 -1.134595 1.282818 0.840694 27 8 0 -1.602773 -2.506540 -0.294034 28 1 0 0.549791 -2.030652 0.774968 29 1 0 0.064182 -0.500067 1.496330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125370 0.2153380 0.2027048 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1056.9656065690 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.15D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.71D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002367 -0.000036 0.000193 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484485024 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0041 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 0.000088817 0.000145163 0.000011500 2 6 0.000063773 -0.000078686 0.000042551 3 6 -0.000017361 0.000018546 0.000016244 4 6 -0.000058924 -0.000042722 -0.000021953 5 6 0.000000317 -0.000019258 0.000053756 6 6 0.000046909 0.000000314 0.000032095 7 6 0.000064644 0.000019013 -0.000010733 8 6 -0.000035486 0.000036347 -0.000050231 9 1 -0.000007777 -0.000016369 0.000016643 10 1 -0.000022828 -0.000006692 0.000006414 11 1 -0.000017801 0.000003153 -0.000014845 12 1 -0.000002030 0.000005909 -0.000024178 13 1 0.000021737 0.000008505 -0.000005302 14 8 -0.000056152 0.000002433 0.000049481 15 6 -0.000002745 0.000027147 0.000015856 16 6 -0.000020138 -0.000110733 -0.000018266 17 6 0.000055278 0.000096503 0.000012157 18 6 0.000019727 -0.000053935 -0.000021929 19 6 0.000001388 -0.000058157 -0.000013763 20 6 -0.000054861 0.000011470 -0.000031823 21 6 -0.000025046 0.000052603 0.000052570 22 1 0.000010798 -0.000015191 -0.000002703 23 1 0.000019989 0.000001381 0.000012621 24 1 0.000003866 0.000018589 0.000013910 25 1 -0.000007995 0.000022064 0.000002851 26 1 -0.000020102 0.000015070 -0.000015127 27 8 0.000007506 0.000035228 -0.000069145 28 1 -0.000050263 -0.000080558 -0.000038517 29 1 -0.000005242 -0.000037134 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145163 RMS 0.000039786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110511 RMS 0.000024787 Search for a local minimum. Step number 12 out of a maximum of 156 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 6 7 8 9 10 11 12 DE= -8.61D-07 DEPred=-7.32D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.71D-02 DXMaxT set to 1.73D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00595 0.01037 0.02509 0.02718 Eigenvalues --- 0.02728 0.02757 0.02789 0.02812 0.02814 Eigenvalues --- 0.02818 0.02833 0.02837 0.02854 0.02854 Eigenvalues --- 0.02857 0.02858 0.02862 0.02863 0.02866 Eigenvalues --- 0.02870 0.02882 0.03589 0.03598 0.04706 Eigenvalues --- 0.06225 0.09755 0.12755 0.15589 0.15968 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16023 0.16106 0.20603 0.21990 Eigenvalues --- 0.22000 0.22012 0.22027 0.23323 0.23498 Eigenvalues --- 0.24704 0.24741 0.25131 0.25681 0.26946 Eigenvalues --- 0.28609 0.30487 0.31640 0.32419 0.32854 Eigenvalues --- 0.33218 0.33222 0.33225 0.33242 0.33253 Eigenvalues --- 0.33254 0.33295 0.33496 0.35843 0.37973 Eigenvalues --- 0.44514 0.50269 0.50296 0.50407 0.51256 Eigenvalues --- 0.53136 0.54951 0.55824 0.56245 0.56458 Eigenvalues --- 0.56563 0.56882 0.56923 0.58518 0.99215 Eigenvalues --- 1.02781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.63876083D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.48189 -0.00005 -0.51334 0.01242 0.01907 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00632241 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88915 0.00011 0.00023 0.00022 0.00045 2.88960 R2 2.88368 0.00004 -0.00048 0.00029 -0.00019 2.88349 R3 2.06403 -0.00009 0.00045 -0.00035 0.00010 2.06413 R4 2.06686 0.00002 -0.00029 0.00013 -0.00017 2.06669 R5 2.83102 -0.00002 0.00013 -0.00013 0.00001 2.83103 R6 2.29276 0.00006 -0.00019 0.00012 -0.00006 2.29270 R7 2.64507 0.00000 -0.00009 0.00002 -0.00008 2.64499 R8 2.64249 0.00000 -0.00007 0.00003 -0.00004 2.64245 R9 2.61964 0.00004 -0.00011 0.00011 -0.00001 2.61963 R10 2.04530 -0.00002 0.00010 -0.00009 0.00001 2.04531 R11 2.63337 0.00004 -0.00019 0.00013 -0.00006 2.63331 R12 2.04736 -0.00002 0.00010 -0.00008 0.00002 2.04738 R13 2.62795 0.00003 -0.00010 0.00007 -0.00002 2.62792 R14 2.04779 -0.00002 0.00009 -0.00008 0.00002 2.04781 R15 2.62691 0.00004 -0.00019 0.00014 -0.00005 2.62685 R16 2.04713 -0.00002 0.00010 -0.00008 0.00002 2.04715 R17 2.04535 -0.00002 0.00014 -0.00012 0.00002 2.04537 R18 2.82213 0.00003 0.00058 -0.00015 0.00042 2.82255 R19 2.29512 0.00003 -0.00025 0.00011 -0.00014 2.29499 R20 2.64136 -0.00006 0.00007 -0.00015 -0.00009 2.64127 R21 2.64492 -0.00000 0.00002 -0.00004 -0.00002 2.64490 R22 2.62611 0.00004 -0.00009 0.00008 -0.00001 2.62610 R23 2.04509 -0.00003 0.00019 -0.00012 0.00007 2.04516 R24 2.62793 0.00002 -0.00017 0.00010 -0.00007 2.62786 R25 2.04719 -0.00002 0.00010 -0.00007 0.00003 2.04722 R26 2.63341 0.00005 -0.00018 0.00014 -0.00004 2.63337 R27 2.04794 -0.00002 0.00009 -0.00007 0.00002 2.04796 R28 2.61927 0.00003 -0.00019 0.00013 -0.00006 2.61921 R29 2.04748 -0.00002 0.00011 -0.00008 0.00002 2.04750 R30 2.04518 -0.00002 0.00008 -0.00007 0.00001 2.04519 A1 1.97571 0.00002 -0.00177 0.00101 -0.00076 1.97495 A2 1.89771 0.00004 -0.00136 0.00068 -0.00068 1.89703 A3 1.90679 -0.00003 0.00123 -0.00055 0.00068 1.90746 A4 1.86287 -0.00004 0.00080 -0.00031 0.00048 1.86336 A5 1.94460 -0.00001 0.00127 -0.00117 0.00010 1.94469 A6 1.87236 0.00002 -0.00019 0.00038 0.00019 1.87255 A7 2.06247 -0.00002 0.00032 -0.00018 0.00014 2.06261 A8 2.10839 0.00003 -0.00037 0.00011 -0.00026 2.10813 A9 2.11232 -0.00002 0.00005 0.00007 0.00012 2.11243 A10 2.06050 0.00001 0.00005 0.00006 0.00011 2.06061 A11 2.14432 -0.00003 0.00001 -0.00012 -0.00011 2.14421 A12 2.07836 0.00002 -0.00006 0.00006 -0.00000 2.07836 A13 2.10250 -0.00001 0.00005 -0.00007 -0.00002 2.10249 A14 2.06623 0.00001 0.00004 0.00004 0.00008 2.06631 A15 2.11445 0.00000 -0.00009 0.00002 -0.00006 2.11439 A16 2.09518 0.00000 -0.00002 0.00004 0.00002 2.09521 A17 2.09314 -0.00001 0.00006 -0.00007 -0.00001 2.09313 A18 2.09486 0.00000 -0.00004 0.00003 -0.00001 2.09485 A19 2.09406 -0.00000 -0.00001 0.00000 -0.00001 2.09404 A20 2.09517 0.00000 0.00002 0.00001 0.00003 2.09520 A21 2.09396 -0.00000 -0.00001 -0.00001 -0.00002 2.09394 A22 2.09464 -0.00001 0.00005 -0.00006 -0.00002 2.09463 A23 2.09664 0.00001 -0.00008 0.00005 -0.00003 2.09661 A24 2.09190 0.00000 0.00003 0.00002 0.00005 2.09195 A25 2.10162 0.00000 -0.00001 0.00003 0.00003 2.10165 A26 2.10394 -0.00001 0.00011 -0.00009 0.00002 2.10396 A27 2.07762 0.00001 -0.00010 0.00005 -0.00005 2.07758 A28 2.09231 -0.00005 -0.00029 -0.00016 -0.00045 2.09186 A29 2.07490 0.00005 0.00046 -0.00010 0.00036 2.07527 A30 2.11561 0.00001 -0.00014 0.00025 0.00011 2.11572 A31 2.14403 -0.00007 0.00054 -0.00048 0.00006 2.14409 A32 2.06206 0.00002 -0.00028 0.00027 -0.00001 2.06206 A33 2.07709 0.00004 -0.00026 0.00021 -0.00005 2.07704 A34 2.10290 -0.00000 0.00006 -0.00003 0.00003 2.10292 A35 2.10522 -0.00001 0.00030 -0.00018 0.00012 2.10534 A36 2.07499 0.00001 -0.00035 0.00021 -0.00014 2.07485 A37 2.09440 -0.00001 0.00009 -0.00006 0.00003 2.09443 A38 2.09218 -0.00000 -0.00004 -0.00000 -0.00004 2.09214 A39 2.09660 0.00001 -0.00005 0.00006 0.00002 2.09661 A40 2.09367 -0.00001 -0.00008 0.00003 -0.00005 2.09362 A41 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A42 2.09541 0.00000 0.00008 -0.00003 0.00005 2.09546 A43 2.09493 -0.00001 0.00004 -0.00002 0.00002 2.09495 A44 2.09487 0.00001 -0.00003 0.00003 -0.00000 2.09487 A45 2.09338 0.00000 -0.00001 -0.00001 -0.00002 2.09336 A46 2.10338 -0.00002 0.00016 -0.00013 0.00003 2.10341 A47 2.06550 0.00001 -0.00009 0.00010 0.00002 2.06551 A48 2.11431 0.00001 -0.00008 0.00003 -0.00005 2.11426 D1 -3.08331 -0.00000 -0.00574 0.00010 -0.00564 -3.08895 D2 0.05340 -0.00001 -0.00606 -0.00044 -0.00651 0.04689 D3 -1.01627 -0.00001 -0.00675 0.00079 -0.00596 -1.02223 D4 2.12043 -0.00001 -0.00707 0.00025 -0.00682 2.11361 D5 1.02198 0.00002 -0.00706 0.00132 -0.00574 1.01624 D6 -2.12450 0.00001 -0.00738 0.00078 -0.00660 -2.13110 D7 -1.40110 0.00003 0.00109 0.00083 0.00192 -1.39917 D8 1.76913 0.00003 -0.00006 0.00117 0.00111 1.77024 D9 2.79496 -0.00001 0.00329 -0.00040 0.00289 2.79785 D10 -0.31800 -0.00001 0.00214 -0.00007 0.00208 -0.31592 D11 0.75618 -0.00001 0.00237 -0.00005 0.00232 0.75850 D12 -2.35678 -0.00000 0.00122 0.00029 0.00151 -2.35527 D13 3.13192 0.00003 -0.00009 0.00075 0.00066 3.13259 D14 -0.01067 0.00002 0.00115 0.00018 0.00132 -0.00935 D15 -0.00477 0.00003 0.00024 0.00129 0.00153 -0.00324 D16 3.13582 0.00003 0.00148 0.00071 0.00219 3.13801 D17 3.14016 -0.00000 0.00092 -0.00039 0.00052 3.14068 D18 -0.00327 -0.00000 0.00095 -0.00041 0.00054 -0.00273 D19 -0.00048 0.00000 -0.00027 0.00016 -0.00011 -0.00058 D20 3.13928 0.00000 -0.00024 0.00015 -0.00009 3.13919 D21 -3.13956 0.00000 -0.00108 0.00043 -0.00065 -3.14021 D22 0.00570 -0.00000 -0.00077 0.00024 -0.00054 0.00517 D23 0.00102 -0.00000 0.00016 -0.00015 0.00001 0.00103 D24 -3.13690 -0.00001 0.00047 -0.00035 0.00013 -3.13677 D25 -0.00047 -0.00000 0.00019 -0.00006 0.00013 -0.00034 D26 3.14025 -0.00000 0.00008 -0.00003 0.00005 3.14030 D27 -3.14018 0.00000 0.00016 -0.00004 0.00011 -3.14007 D28 0.00054 -0.00000 0.00005 -0.00002 0.00003 0.00057 D29 0.00089 -0.00000 0.00000 -0.00006 -0.00006 0.00083 D30 3.14105 -0.00000 0.00007 -0.00009 -0.00002 3.14104 D31 -3.13983 -0.00000 0.00010 -0.00008 0.00002 -3.13981 D32 0.00033 -0.00000 0.00018 -0.00011 0.00006 0.00040 D33 -0.00034 0.00000 -0.00010 0.00007 -0.00004 -0.00038 D34 3.13946 0.00000 -0.00011 0.00007 -0.00004 3.13943 D35 -3.14051 0.00000 -0.00017 0.00009 -0.00008 -3.14059 D36 -0.00070 0.00000 -0.00018 0.00010 -0.00008 -0.00078 D37 -0.00062 0.00000 0.00002 0.00004 0.00006 -0.00055 D38 3.13736 0.00000 -0.00028 0.00023 -0.00005 3.13730 D39 -3.14043 0.00000 0.00002 0.00004 0.00006 -3.14037 D40 -0.00245 0.00000 -0.00028 0.00023 -0.00005 -0.00251 D41 0.05370 -0.00005 -0.00350 -0.00160 -0.00510 0.04860 D42 -3.08562 -0.00005 -0.00433 -0.00100 -0.00533 -3.09095 D43 -3.11721 -0.00006 -0.00231 -0.00195 -0.00426 -3.12147 D44 0.02666 -0.00006 -0.00314 -0.00136 -0.00450 0.02216 D45 -3.13831 0.00000 -0.00087 0.00057 -0.00030 -3.13861 D46 0.01712 -0.00000 -0.00181 0.00071 -0.00110 0.01602 D47 0.00099 -0.00000 -0.00004 -0.00002 -0.00006 0.00093 D48 -3.12678 -0.00000 -0.00097 0.00011 -0.00086 -3.12764 D49 3.13658 -0.00000 0.00079 -0.00038 0.00041 3.13699 D50 -0.00736 0.00000 0.00061 -0.00030 0.00031 -0.00705 D51 -0.00282 0.00000 -0.00001 0.00019 0.00018 -0.00264 D52 3.13643 0.00000 -0.00019 0.00027 0.00008 3.13651 D53 0.00182 -0.00000 0.00002 -0.00018 -0.00016 0.00167 D54 -3.13619 0.00000 -0.00022 0.00010 -0.00012 -3.13631 D55 3.12982 -0.00000 0.00095 -0.00031 0.00063 3.13045 D56 -0.00820 0.00000 0.00071 -0.00003 0.00067 -0.00752 D57 -0.00282 0.00000 0.00003 0.00022 0.00025 -0.00257 D58 3.14099 0.00001 -0.00007 0.00024 0.00017 3.14117 D59 3.13519 0.00000 0.00027 -0.00006 0.00021 3.13540 D60 -0.00419 0.00000 0.00017 -0.00004 0.00013 -0.00405 D61 0.00099 -0.00000 -0.00008 -0.00005 -0.00013 0.00086 D62 -3.13873 -0.00000 0.00008 -0.00016 -0.00008 -3.13881 D63 3.14036 -0.00000 0.00003 -0.00008 -0.00005 3.14031 D64 0.00064 -0.00000 0.00018 -0.00019 -0.00000 0.00064 D65 0.00185 -0.00000 0.00006 -0.00015 -0.00009 0.00176 D66 -3.13733 -0.00000 0.00025 -0.00024 0.00002 -3.13732 D67 3.14157 -0.00000 -0.00009 -0.00004 -0.00013 3.14144 D68 0.00239 -0.00000 0.00010 -0.00013 -0.00003 0.00236 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.021873 0.001800 NO RMS Displacement 0.006326 0.001200 NO Predicted change in Energy=-6.981568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200151 0.374794 -0.277098 2 6 0 0.050973 -0.152481 1.150456 3 6 0 1.246827 -0.102993 2.051475 4 6 0 1.104624 -0.576088 3.361069 5 6 0 2.179124 -0.554584 4.236669 6 6 0 3.412162 -0.060122 3.816028 7 6 0 3.564690 0.413018 2.517281 8 6 0 2.487639 0.392334 1.638744 9 1 0 2.622944 0.768193 0.632793 10 1 0 4.521655 0.799795 2.188378 11 1 0 4.251976 -0.042837 4.500656 12 1 0 2.059010 -0.921859 5.248844 13 1 0 0.138757 -0.954886 3.669376 14 8 0 -1.009534 -0.592744 1.542195 15 6 0 -1.103180 0.337718 -1.069719 16 6 0 -1.562416 -0.942972 -1.686052 17 6 0 -0.876043 -2.150040 -1.526520 18 6 0 -1.345803 -3.312735 -2.125397 19 6 0 -2.505726 -3.280444 -2.891761 20 6 0 -3.198008 -2.082265 -3.056078 21 6 0 -2.730395 -0.923163 -2.457003 22 1 0 -3.255952 0.016217 -2.569507 23 1 0 -4.103305 -2.056302 -3.650819 24 1 0 -2.871578 -4.187269 -3.358983 25 1 0 -0.808577 -4.243852 -1.991082 26 1 0 0.022652 -2.198005 -0.925424 27 8 0 -1.733993 1.365890 -1.210582 28 1 0 0.512493 1.420552 -0.233159 29 1 0 0.993193 -0.180167 -0.786183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529112 0.000000 3 C 2.597318 1.498116 0.000000 4 C 3.867623 2.485243 1.399671 0.000000 5 C 5.015393 3.770335 2.418303 1.386250 0.000000 6 C 5.221096 4.290850 2.793593 2.407891 1.393490 7 C 4.373801 3.812376 2.419862 2.782487 2.410880 8 C 2.983849 2.544129 1.398324 2.411841 2.782274 9 H 2.617745 2.780405 2.159935 3.399393 3.864535 10 H 4.993456 4.687336 3.399745 3.865794 3.393713 11 H 6.278426 5.374411 3.877245 3.389520 2.151346 12 H 5.972662 4.628276 3.399022 2.143386 1.083428 13 H 4.164910 2.645094 2.138024 1.082331 2.155263 14 O 2.389413 1.213246 2.364400 2.788950 4.174828 15 C 1.525876 2.549812 3.931744 5.034017 6.302974 16 C 2.613103 3.357630 4.750423 5.720240 7.016310 17 C 3.015632 3.466382 4.636704 5.503535 6.715198 18 C 4.405004 4.761240 5.871153 6.602661 7.778714 19 C 5.245856 5.714926 6.972333 7.710126 8.955035 20 C 5.030641 5.654632 7.054160 7.871530 9.188662 21 C 3.876181 4.619926 6.067730 6.976947 8.309301 22 H 4.162735 4.980194 6.453115 7.384929 8.728682 23 H 5.984310 6.628333 8.059497 8.858901 10.194928 24 H 6.304440 6.719811 7.931937 8.602901 9.818346 25 H 5.028635 5.229474 6.141145 6.764492 7.830833 26 H 2.659159 2.914489 3.840522 4.709066 5.830816 27 O 2.365285 3.326568 4.656599 5.720928 6.976622 28 H 1.092290 2.145186 2.842532 4.153994 5.163157 29 H 1.093648 2.153860 2.850015 4.167598 5.174521 6 7 8 9 10 6 C 0.000000 7 C 1.390636 0.000000 8 C 2.408324 1.390070 0.000000 9 H 3.382596 2.136429 1.082365 0.000000 10 H 2.149343 1.083308 2.146007 2.454781 0.000000 11 H 1.083652 2.148008 3.390103 4.274561 2.475759 12 H 2.150947 3.392699 3.865702 4.947951 4.288958 13 H 3.396658 3.864648 3.384629 4.284976 4.947934 14 O 5.000540 4.783919 3.634545 3.984226 5.740276 15 C 6.664617 5.887381 4.498082 4.119207 6.516709 16 C 7.469856 6.767122 5.407426 5.081572 7.420538 17 C 7.162352 6.530062 5.272278 5.041987 7.185899 18 C 8.277576 7.716777 6.526222 6.325547 8.363530 19 C 9.507171 8.930249 7.677790 7.424096 9.583332 20 C 9.747269 9.111688 7.777633 7.457638 9.767486 21 C 8.821948 8.133694 6.762659 6.408258 8.782960 22 H 9.232801 8.517865 7.130194 6.736588 9.151100 23 H 10.780575 10.145992 8.798627 8.459878 10.800160 24 H 10.392281 9.854881 8.641252 8.407179 10.502567 25 H 8.309077 7.819031 6.747955 6.616695 8.444977 26 H 6.208115 5.587101 4.400111 4.241213 6.238878 27 O 7.333705 6.548356 5.185426 4.768456 7.141886 28 H 5.195806 4.230361 2.909030 2.372647 4.724677 29 H 5.200593 4.228161 2.905408 2.359867 4.717880 11 12 13 14 15 11 H 0.000000 12 H 2.478219 0.000000 13 H 4.294349 2.486600 0.000000 14 O 6.061219 4.823228 2.444303 0.000000 15 C 7.736382 7.177062 5.066780 2.774279 0.000000 16 C 8.537726 7.823552 5.619141 3.293922 1.493631 17 C 8.189246 7.485221 5.427297 3.443836 2.539527 18 C 9.269949 8.466905 6.429835 4.578500 3.807772 19 C 10.525990 9.626484 7.446478 5.396508 4.286965 20 C 10.805820 9.897197 7.591885 5.305865 3.766993 21 C 9.896338 9.072953 6.765025 4.366249 2.482379 22 H 10.313082 9.500285 7.168734 4.724756 2.643322 23 H 11.845308 10.884167 8.531909 6.219391 4.625382 24 H 11.388383 10.443576 8.301100 6.356836 5.370612 25 H 9.241233 8.466122 6.614796 5.084784 4.682572 26 H 7.209319 6.625473 4.761409 3.119522 2.778167 27 O 8.392531 7.832295 5.719020 3.455267 1.214456 28 H 6.207596 6.158812 4.583903 3.085743 2.117253 29 H 6.212020 6.173137 4.602419 3.098787 2.177930 16 17 18 19 20 16 C 0.000000 17 C 1.397702 0.000000 18 C 2.419860 1.389672 0.000000 19 C 2.794162 2.407813 1.390603 0.000000 20 C 2.418701 2.781305 2.410578 1.393517 0.000000 21 C 1.399618 2.410320 2.781566 2.407544 1.386026 22 H 2.137428 3.382965 3.863654 3.396272 2.154933 23 H 3.399401 3.864796 3.392544 2.151035 1.083492 24 H 3.877894 3.389746 2.148146 1.083732 2.151593 25 H 3.399577 2.145791 1.083342 2.149346 3.393531 26 H 2.160116 1.082252 2.134298 3.380954 3.863383 27 O 2.363547 3.632858 4.783002 5.001036 4.175999 28 H 3.464447 4.043506 5.425664 6.186855 5.831501 29 H 2.814742 2.814701 4.132479 5.127144 5.131916 21 22 23 24 25 21 C 0.000000 22 H 1.082267 0.000000 23 H 2.143381 2.486480 0.000000 24 H 3.389379 4.294219 2.478577 0.000000 25 H 3.864898 4.946959 4.288978 2.475950 0.000000 26 H 3.398562 4.284277 4.946855 4.272698 2.451950 27 O 2.790367 2.446355 4.824914 6.061955 5.738883 28 H 4.577642 4.651005 6.713755 7.257435 6.076265 29 H 4.148348 4.612379 6.140058 6.132913 4.605615 26 27 28 29 26 H 0.000000 27 O 3.983524 0.000000 28 H 3.716602 2.450518 0.000000 29 H 2.243436 3.163534 1.760457 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070227 -1.075744 0.567873 2 6 0 0.901600 -0.333943 -0.479378 3 6 0 2.334439 -0.033162 -0.161804 4 6 0 3.096245 0.636190 -1.126531 5 6 0 4.426836 0.940462 -0.884382 6 6 0 5.015769 0.580466 0.326144 7 6 0 4.268502 -0.085373 1.291608 8 6 0 2.934327 -0.391366 1.049449 9 1 0 2.368632 -0.913499 1.810291 10 1 0 4.724496 -0.368137 2.232709 11 1 0 6.056053 0.817864 0.515229 12 1 0 5.008777 1.457762 -1.637749 13 1 0 2.621343 0.906143 -2.060893 14 8 0 0.413569 -0.004448 -1.540144 15 6 0 -1.347941 -1.386345 0.098169 16 6 0 -2.396949 -0.324240 0.147648 17 6 0 -2.131372 0.985060 0.558465 18 6 0 -3.146163 1.933981 0.589050 19 6 0 -4.437661 1.583326 0.211094 20 6 0 -4.712617 0.280876 -0.201110 21 6 0 -3.699894 -0.664858 -0.233465 22 1 0 -3.892548 -1.680373 -0.554268 23 1 0 -5.717929 0.007060 -0.498309 24 1 0 -5.228897 2.323481 0.235439 25 1 0 -2.928093 2.947183 0.904482 26 1 0 -1.130790 1.280332 0.846426 27 8 0 -1.607069 -2.509778 -0.283478 28 1 0 0.548892 -2.034389 0.779950 29 1 0 0.065978 -0.501607 1.498687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089239 0.2156518 0.2029536 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.0843383457 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.15D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.70D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001957 -0.000064 0.000197 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484485785 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0041 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 0.000077285 0.000136222 0.000141764 2 6 0.000083947 -0.000043181 -0.000029502 3 6 -0.000040624 0.000043293 -0.000016619 4 6 -0.000073112 -0.000062021 -0.000000165 5 6 -0.000011445 -0.000029114 0.000078870 6 6 0.000071753 0.000000503 0.000038222 7 6 0.000090795 0.000024668 -0.000005833 8 6 -0.000021744 0.000042591 -0.000081158 9 1 -0.000015080 -0.000017303 0.000019843 10 1 -0.000032125 -0.000008469 0.000004935 11 1 -0.000025051 0.000003272 -0.000016013 12 1 -0.000001673 0.000005783 -0.000030265 13 1 0.000020439 0.000013766 -0.000011512 14 8 -0.000051885 -0.000025274 0.000071002 15 6 0.000010209 -0.000086559 -0.000016051 16 6 -0.000030630 -0.000011090 0.000010956 17 6 0.000100564 0.000081416 0.000013374 18 6 0.000038174 -0.000082982 -0.000009189 19 6 -0.000002008 -0.000077463 -0.000026675 20 6 -0.000083795 0.000008109 -0.000049270 21 6 -0.000023772 0.000084383 0.000054899 22 1 0.000014838 -0.000013683 0.000000916 23 1 0.000025280 0.000000761 0.000017939 24 1 0.000004808 0.000025609 0.000015212 25 1 -0.000011506 0.000028817 -0.000002716 26 1 -0.000047103 0.000016071 -0.000005280 27 8 -0.000023506 0.000072226 -0.000092094 28 1 -0.000057634 -0.000091086 -0.000071180 29 1 0.000014602 -0.000039264 -0.000004408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141764 RMS 0.000049335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106539 RMS 0.000030524 Search for a local minimum. Step number 13 out of a maximum of 156 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 6 7 8 9 10 11 12 13 DE= -7.61D-07 DEPred=-6.98D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.92D-02 DXMaxT set to 1.73D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00627 0.00667 0.02499 0.02711 Eigenvalues --- 0.02725 0.02757 0.02791 0.02812 0.02814 Eigenvalues --- 0.02817 0.02834 0.02837 0.02853 0.02854 Eigenvalues --- 0.02857 0.02858 0.02860 0.02864 0.02869 Eigenvalues --- 0.02870 0.02911 0.03564 0.03630 0.04660 Eigenvalues --- 0.06297 0.09791 0.12514 0.15606 0.15970 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16025 0.16099 0.21266 0.22000 Eigenvalues --- 0.22000 0.22019 0.22031 0.23325 0.23498 Eigenvalues --- 0.24739 0.25084 0.25151 0.25673 0.27474 Eigenvalues --- 0.28758 0.30392 0.31703 0.32321 0.32895 Eigenvalues --- 0.33218 0.33223 0.33226 0.33242 0.33253 Eigenvalues --- 0.33254 0.33296 0.33495 0.34852 0.36897 Eigenvalues --- 0.44714 0.50269 0.50322 0.50409 0.51190 Eigenvalues --- 0.52995 0.55080 0.55872 0.56232 0.56424 Eigenvalues --- 0.56569 0.56869 0.56902 0.57365 0.99353 Eigenvalues --- 1.01891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.50306035D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.71394 -2.00000 1.28606 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00557980 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88960 0.00004 0.00005 0.00054 0.00058 2.89018 R2 2.88349 0.00007 0.00016 -0.00007 0.00009 2.88358 R3 2.06413 -0.00011 -0.00020 -0.00005 -0.00025 2.06388 R4 2.06669 0.00003 0.00008 -0.00011 -0.00003 2.06666 R5 2.83103 -0.00004 -0.00002 -0.00007 -0.00009 2.83094 R6 2.29270 0.00008 0.00004 -0.00003 0.00001 2.29271 R7 2.64499 0.00003 0.00004 -0.00005 -0.00002 2.64498 R8 2.64245 0.00002 0.00002 -0.00002 -0.00000 2.64245 R9 2.61963 0.00005 0.00003 0.00004 0.00007 2.61970 R10 2.04531 -0.00003 -0.00003 -0.00003 -0.00006 2.04525 R11 2.63331 0.00007 0.00005 0.00000 0.00006 2.63337 R12 2.04738 -0.00003 -0.00004 -0.00002 -0.00006 2.04732 R13 2.62792 0.00005 0.00004 0.00002 0.00006 2.62798 R14 2.04781 -0.00003 -0.00004 -0.00002 -0.00006 2.04775 R15 2.62685 0.00007 0.00006 0.00001 0.00006 2.62692 R16 2.04715 -0.00003 -0.00004 -0.00002 -0.00006 2.04709 R17 2.04537 -0.00003 -0.00004 -0.00002 -0.00006 2.04532 R18 2.82255 -0.00006 -0.00011 0.00041 0.00030 2.82286 R19 2.29499 0.00008 0.00006 -0.00009 -0.00003 2.29496 R20 2.64127 -0.00003 -0.00001 -0.00014 -0.00015 2.64112 R21 2.64490 -0.00000 0.00001 -0.00003 -0.00002 2.64488 R22 2.62610 0.00006 0.00005 0.00006 0.00010 2.62620 R23 2.04516 -0.00004 -0.00007 0.00001 -0.00006 2.04510 R24 2.62786 0.00005 0.00004 -0.00004 -0.00000 2.62786 R25 2.04722 -0.00003 -0.00004 -0.00001 -0.00005 2.04717 R26 2.63337 0.00008 0.00007 0.00004 0.00010 2.63347 R27 2.04796 -0.00003 -0.00004 -0.00002 -0.00006 2.04790 R28 2.61921 0.00006 0.00004 -0.00001 0.00003 2.61924 R29 2.04750 -0.00003 -0.00004 -0.00002 -0.00006 2.04745 R30 2.04519 -0.00002 -0.00002 -0.00003 -0.00005 2.04514 A1 1.97495 0.00009 0.00023 -0.00049 -0.00026 1.97469 A2 1.89703 0.00006 0.00056 -0.00030 0.00026 1.89729 A3 1.90746 -0.00006 -0.00051 0.00043 -0.00008 1.90739 A4 1.86336 -0.00008 -0.00032 0.00027 -0.00005 1.86331 A5 1.94469 -0.00001 0.00006 -0.00012 -0.00006 1.94463 A6 1.87255 0.00002 -0.00000 0.00024 0.00023 1.87278 A7 2.06261 -0.00004 -0.00003 0.00005 0.00001 2.06262 A8 2.10813 0.00007 0.00016 -0.00015 0.00001 2.10814 A9 2.11243 -0.00003 -0.00013 0.00010 -0.00003 2.11241 A10 2.06061 -0.00001 -0.00007 0.00011 0.00004 2.06066 A11 2.14421 -0.00002 0.00004 -0.00015 -0.00011 2.14410 A12 2.07836 0.00003 0.00003 0.00004 0.00007 2.07843 A13 2.10249 -0.00001 -0.00001 -0.00004 -0.00005 2.10244 A14 2.06631 -0.00000 -0.00002 0.00008 0.00006 2.06637 A15 2.11439 0.00001 0.00003 -0.00004 -0.00002 2.11437 A16 2.09521 -0.00000 -0.00001 0.00002 0.00001 2.09522 A17 2.09313 -0.00001 -0.00001 -0.00003 -0.00004 2.09308 A18 2.09485 0.00001 0.00002 0.00001 0.00003 2.09488 A19 2.09404 0.00000 0.00001 -0.00000 0.00000 2.09405 A20 2.09520 -0.00000 -0.00001 0.00002 0.00001 2.09521 A21 2.09394 0.00000 0.00001 -0.00002 -0.00001 2.09393 A22 2.09463 -0.00001 0.00000 -0.00003 -0.00003 2.09460 A23 2.09661 0.00001 0.00002 -0.00001 0.00002 2.09662 A24 2.09195 -0.00000 -0.00002 0.00004 0.00001 2.09196 A25 2.10165 -0.00001 -0.00002 0.00001 -0.00001 2.10164 A26 2.10396 -0.00001 -0.00001 -0.00002 -0.00004 2.10392 A27 2.07758 0.00002 0.00003 0.00001 0.00004 2.07762 A28 2.09186 0.00000 0.00022 -0.00040 -0.00018 2.09168 A29 2.07527 0.00003 -0.00010 0.00036 0.00026 2.07552 A30 2.11572 -0.00004 -0.00013 0.00006 -0.00007 2.11564 A31 2.14409 -0.00005 -0.00003 -0.00002 -0.00005 2.14404 A32 2.06206 0.00000 -0.00004 -0.00000 -0.00004 2.06201 A33 2.07704 0.00005 0.00007 0.00002 0.00009 2.07713 A34 2.10292 -0.00000 -0.00002 0.00002 -0.00000 2.10292 A35 2.10534 -0.00002 -0.00005 0.00009 0.00004 2.10538 A36 2.07485 0.00002 0.00007 -0.00010 -0.00003 2.07482 A37 2.09443 -0.00001 -0.00002 -0.00001 -0.00003 2.09440 A38 2.09214 0.00000 0.00000 -0.00004 -0.00004 2.09210 A39 2.09661 0.00001 0.00002 0.00005 0.00006 2.09668 A40 2.09362 0.00000 0.00002 -0.00003 -0.00001 2.09361 A41 2.09410 0.00000 0.00000 0.00001 0.00002 2.09412 A42 2.09546 -0.00000 -0.00003 0.00002 -0.00000 2.09546 A43 2.09495 -0.00001 -0.00001 0.00001 0.00000 2.09495 A44 2.09487 0.00001 0.00001 0.00000 0.00001 2.09488 A45 2.09336 0.00000 0.00001 -0.00001 -0.00001 2.09335 A46 2.10341 -0.00002 -0.00004 -0.00001 -0.00005 2.10336 A47 2.06551 0.00001 0.00000 0.00003 0.00004 2.06555 A48 2.11426 0.00001 0.00004 -0.00002 0.00001 2.11427 D1 -3.08895 0.00001 0.00307 -0.00562 -0.00255 -3.09150 D2 0.04689 0.00001 0.00373 -0.00641 -0.00268 0.04422 D3 -1.02223 -0.00001 0.00319 -0.00579 -0.00260 -1.02483 D4 2.11361 -0.00000 0.00385 -0.00657 -0.00273 2.11089 D5 1.01624 0.00001 0.00322 -0.00544 -0.00222 1.01402 D6 -2.13110 0.00001 0.00388 -0.00622 -0.00234 -2.13345 D7 -1.39917 0.00003 -0.00019 0.00376 0.00357 -1.39560 D8 1.77024 0.00005 0.00019 0.00307 0.00326 1.77350 D9 2.79785 -0.00003 -0.00081 0.00424 0.00344 2.80128 D10 -0.31592 -0.00002 -0.00043 0.00355 0.00312 -0.31280 D11 0.75850 0.00000 -0.00064 0.00386 0.00322 0.76172 D12 -2.35527 0.00002 -0.00027 0.00317 0.00291 -2.35236 D13 3.13259 0.00004 0.00066 0.00223 0.00290 3.13548 D14 -0.00935 0.00002 0.00030 0.00270 0.00300 -0.00635 D15 -0.00324 0.00003 0.00000 0.00302 0.00302 -0.00022 D16 3.13801 0.00002 -0.00036 0.00349 0.00313 3.14114 D17 3.14068 -0.00001 -0.00026 0.00038 0.00012 3.14080 D18 -0.00273 -0.00001 -0.00027 0.00039 0.00012 -0.00261 D19 -0.00058 0.00000 0.00009 -0.00007 0.00002 -0.00056 D20 3.13919 0.00000 0.00008 -0.00006 0.00002 3.13921 D21 -3.14021 0.00001 0.00029 -0.00056 -0.00027 -3.14048 D22 0.00517 0.00001 0.00020 -0.00046 -0.00026 0.00491 D23 0.00103 -0.00000 -0.00007 -0.00009 -0.00016 0.00087 D24 -3.13677 -0.00001 -0.00016 0.00001 -0.00015 -3.13692 D25 -0.00034 -0.00000 -0.00005 0.00017 0.00012 -0.00022 D26 3.14030 0.00000 -0.00002 0.00010 0.00008 3.14038 D27 -3.14007 0.00000 -0.00004 0.00016 0.00012 -3.13994 D28 0.00057 0.00000 -0.00001 0.00009 0.00008 0.00065 D29 0.00083 -0.00000 -0.00001 -0.00011 -0.00012 0.00071 D30 3.14104 -0.00000 -0.00003 -0.00009 -0.00012 3.14092 D31 -3.13981 -0.00000 -0.00004 -0.00004 -0.00007 -3.13989 D32 0.00040 -0.00000 -0.00005 -0.00002 -0.00007 0.00033 D33 -0.00038 0.00000 0.00003 -0.00005 -0.00002 -0.00041 D34 3.13943 0.00000 0.00003 -0.00004 -0.00001 3.13942 D35 -3.14059 0.00000 0.00005 -0.00007 -0.00003 -3.14062 D36 -0.00078 0.00000 0.00005 -0.00006 -0.00001 -0.00080 D37 -0.00055 0.00000 0.00001 0.00015 0.00017 -0.00039 D38 3.13730 0.00000 0.00010 0.00005 0.00015 3.13746 D39 -3.14037 0.00000 0.00001 0.00014 0.00015 -3.14022 D40 -0.00251 0.00000 0.00010 0.00004 0.00014 -0.00237 D41 0.04860 -0.00004 0.00070 -0.00815 -0.00745 0.04116 D42 -3.09095 -0.00003 0.00081 -0.00814 -0.00732 -3.09827 D43 -3.12147 -0.00006 0.00031 -0.00743 -0.00712 -3.12859 D44 0.02216 -0.00005 0.00043 -0.00742 -0.00700 0.01516 D45 -3.13861 0.00001 0.00016 0.00004 0.00020 -3.13841 D46 0.01602 0.00001 0.00040 -0.00082 -0.00042 0.01559 D47 0.00093 0.00000 0.00004 0.00003 0.00007 0.00100 D48 -3.12764 0.00001 0.00029 -0.00083 -0.00055 -3.12818 D49 3.13699 -0.00001 -0.00014 0.00025 0.00011 3.13710 D50 -0.00705 -0.00000 -0.00009 0.00019 0.00010 -0.00695 D51 -0.00264 0.00000 -0.00003 0.00026 0.00023 -0.00241 D52 3.13651 0.00000 0.00002 0.00020 0.00022 3.13673 D53 0.00167 -0.00000 -0.00002 -0.00034 -0.00036 0.00131 D54 -3.13631 0.00000 0.00003 -0.00020 -0.00017 -3.13648 D55 3.13045 -0.00001 -0.00025 0.00051 0.00025 3.13070 D56 -0.00752 -0.00000 -0.00020 0.00064 0.00044 -0.00708 D57 -0.00257 0.00000 -0.00003 0.00036 0.00034 -0.00223 D58 3.14117 0.00000 0.00002 0.00034 0.00036 3.14153 D59 3.13540 -0.00000 -0.00008 0.00023 0.00015 3.13555 D60 -0.00405 0.00000 -0.00003 0.00020 0.00017 -0.00388 D61 0.00086 0.00000 0.00004 -0.00007 -0.00003 0.00083 D62 -3.13881 -0.00000 0.00001 -0.00008 -0.00008 -3.13889 D63 3.14031 -0.00000 -0.00001 -0.00005 -0.00006 3.14025 D64 0.00064 -0.00000 -0.00004 -0.00006 -0.00010 0.00054 D65 0.00176 -0.00000 -0.00001 -0.00024 -0.00025 0.00151 D66 -3.13732 -0.00001 -0.00006 -0.00018 -0.00024 -3.13756 D67 3.14144 -0.00000 0.00002 -0.00023 -0.00021 3.14123 D68 0.00236 -0.00000 -0.00003 -0.00017 -0.00020 0.00216 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.023032 0.001800 NO RMS Displacement 0.005579 0.001200 NO Predicted change in Energy=-7.071706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202171 0.378092 -0.279875 2 6 0 0.050436 -0.148903 1.147842 3 6 0 1.245529 -0.102178 2.049936 4 6 0 1.102018 -0.578174 3.358326 5 6 0 2.175863 -0.559119 4.234845 6 6 0 3.409445 -0.064115 3.816347 7 6 0 3.563235 0.411902 2.518768 8 6 0 2.486880 0.393510 1.639274 9 1 0 2.623125 0.771426 0.634253 10 1 0 4.520570 0.799095 2.191540 11 1 0 4.248670 -0.048649 4.501694 12 1 0 2.054764 -0.928687 5.246035 13 1 0 0.135774 -0.957229 3.665024 14 8 0 -1.011480 -0.586577 1.538681 15 6 0 -1.099965 0.340566 -1.074528 16 6 0 -1.560227 -0.941676 -1.687247 17 6 0 -0.871295 -2.147428 -1.529502 18 6 0 -1.341970 -3.311563 -2.124981 19 6 0 -2.505637 -3.281979 -2.885755 20 6 0 -3.200528 -2.084993 -3.048212 21 6 0 -2.731770 -0.924438 -2.452817 22 1 0 -3.259131 0.014045 -2.564114 23 1 0 -4.108671 -2.061105 -3.638631 24 1 0 -2.872396 -4.189909 -3.350038 25 1 0 -0.802590 -4.241618 -1.992184 26 1 0 0.030481 -2.193247 -0.932929 27 8 0 -1.729154 1.369101 -1.219786 28 1 0 0.514288 1.423781 -0.235956 29 1 0 0.995926 -0.177230 -0.787417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529419 0.000000 3 C 2.597551 1.498067 0.000000 4 C 3.867903 2.485224 1.399662 0.000000 5 C 5.015627 3.770319 2.418294 1.386287 0.000000 6 C 5.221225 4.290811 2.793599 2.407958 1.393519 7 C 4.373819 3.812309 2.419886 2.782571 2.410935 8 C 2.983833 2.544009 1.398322 2.411878 2.782306 9 H 2.617510 2.780200 2.159888 3.399377 3.864539 10 H 4.993366 4.687228 3.399741 3.865844 3.393743 11 H 6.278508 5.374342 3.877221 3.389558 2.151352 12 H 5.972893 4.628237 3.398975 2.143368 1.083398 13 H 4.165299 2.645161 2.138031 1.082300 2.155261 14 O 2.389703 1.213251 2.364342 2.788917 4.174831 15 C 1.525923 2.549888 3.931874 5.034184 6.303168 16 C 2.613147 3.355660 4.748006 5.716424 7.012553 17 C 3.015319 3.465813 4.634260 5.499763 6.710857 18 C 4.404809 4.759472 5.867302 6.596298 7.771646 19 C 5.245851 5.711354 6.967310 7.701577 8.946136 20 C 5.030789 5.650139 7.049119 7.862960 9.180239 21 C 3.876374 4.615936 6.063811 6.970453 8.303201 22 H 4.163039 4.975781 6.449412 7.378729 8.723160 23 H 5.984504 6.623066 8.053859 8.849168 10.185429 24 H 6.304404 6.715921 7.926321 8.593181 9.808058 25 H 5.028247 5.228549 6.137466 6.758426 7.823546 26 H 2.658523 2.917078 3.840103 4.708665 5.829144 27 O 2.365491 3.328203 4.658807 5.724205 6.979985 28 H 1.092159 2.145552 2.844041 4.155974 5.165345 29 H 1.093631 2.154062 2.849299 4.166437 5.173123 6 7 8 9 10 6 C 0.000000 7 C 1.390668 0.000000 8 C 2.408360 1.390104 0.000000 9 H 3.382625 2.136460 1.082335 0.000000 10 H 2.149355 1.083275 2.146017 2.454833 0.000000 11 H 1.083622 2.148005 3.390112 4.274579 2.475765 12 H 2.150966 3.392736 3.865703 4.947924 4.288982 13 H 3.396686 3.864701 3.384651 4.284943 4.947955 14 O 5.000531 4.783885 3.634448 3.984033 5.740199 15 C 6.664774 5.887470 4.498108 4.119098 6.516737 16 C 7.467082 6.765546 5.406250 5.081783 7.419661 17 C 7.158425 6.527153 5.270185 5.041083 7.183339 18 C 8.271714 7.712952 6.523594 6.325041 8.360576 19 C 9.500580 8.926636 7.675306 7.424604 9.581319 20 C 9.741554 9.109019 7.775738 7.458861 9.766694 21 C 8.817999 8.132008 6.761398 6.409435 8.782770 22 H 9.229642 8.516963 7.129453 6.738257 9.151846 23 H 10.774356 10.143346 8.796744 8.461551 10.799789 24 H 10.384642 9.850731 8.638449 8.407745 10.500248 25 H 8.302519 7.814369 6.744814 6.615459 8.440875 26 H 6.205339 5.584028 4.397890 4.238767 6.235168 27 O 7.336344 6.549992 5.186612 4.768334 7.142906 28 H 5.197782 4.231841 2.910166 2.372767 4.725808 29 H 5.199280 4.227175 2.904740 2.359845 4.717045 11 12 13 14 15 11 H 0.000000 12 H 2.478252 0.000000 13 H 4.294351 2.486551 0.000000 14 O 6.061187 4.823211 2.444362 0.000000 15 C 7.736513 7.177244 5.067018 2.774218 0.000000 16 C 8.534857 7.819126 5.614576 3.291479 1.493791 17 C 8.185001 7.480311 5.423454 3.445237 2.539567 18 C 9.263622 8.458592 6.422676 4.577902 3.807894 19 C 10.519006 9.615677 7.436007 5.391969 4.287107 20 C 10.799922 9.886843 7.580916 5.298751 3.767111 21 C 9.892360 9.065498 6.756616 4.359542 2.482479 22 H 10.310026 9.493400 7.160370 4.716525 2.643384 23 H 11.838920 10.872332 8.519227 6.210587 4.625468 24 H 11.380216 10.430961 8.289173 6.351896 5.370723 25 H 9.233996 8.457647 6.608459 5.086253 4.682620 26 H 7.206077 6.623928 4.762351 3.126648 2.778158 27 O 8.395221 7.836115 5.722860 3.456714 1.214440 28 H 6.209589 6.161120 4.585862 3.085263 2.117161 29 H 6.210602 6.171577 4.601357 3.099674 2.177913 16 17 18 19 20 16 C 0.000000 17 C 1.397622 0.000000 18 C 2.419837 1.389727 0.000000 19 C 2.794143 2.407841 1.390602 0.000000 20 C 2.418674 2.781313 2.410615 1.393571 0.000000 21 C 1.399610 2.410307 2.781616 2.407606 1.386043 22 H 2.137421 3.382919 3.863678 3.396318 2.154935 23 H 3.399350 3.864774 3.392553 2.151063 1.083462 24 H 3.877844 3.389762 2.148130 1.083702 2.151614 25 H 3.399502 2.145793 1.083314 2.149359 3.393572 26 H 2.160041 1.082220 2.134301 3.380941 3.863361 27 O 2.363630 3.632880 4.783085 5.001092 4.175984 28 H 3.464859 4.043097 5.425642 6.187532 5.832678 29 H 2.815669 2.814051 4.132660 5.128687 5.134294 21 22 23 24 25 21 C 0.000000 22 H 1.082241 0.000000 23 H 2.143367 2.486474 0.000000 24 H 3.389408 4.294237 2.478602 0.000000 25 H 3.864920 4.946955 4.289009 2.475992 0.000000 26 H 3.398524 4.284209 4.946803 4.272677 2.451908 27 O 2.790327 2.446267 4.824855 6.061978 5.738927 28 H 4.578810 4.652565 6.715235 7.258144 6.075792 29 H 4.150614 4.615056 6.142908 6.134537 4.604929 26 27 28 29 26 H 0.000000 27 O 3.983582 0.000000 28 H 3.715203 2.450295 0.000000 29 H 2.239996 3.162933 1.760489 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070416 -1.080019 0.567751 2 6 0 0.900405 -0.336228 -0.479634 3 6 0 2.332978 -0.033795 -0.162660 4 6 0 3.092425 0.640380 -1.125874 5 6 0 4.422770 0.946207 -0.884125 6 6 0 5.013788 0.582826 0.324407 7 6 0 4.268820 -0.087833 1.288355 8 6 0 2.934850 -0.395227 1.046646 9 1 0 2.370890 -0.920964 1.806251 10 1 0 4.726404 -0.373229 2.227850 11 1 0 6.053854 0.821336 0.513119 12 1 0 5.002852 1.467301 -1.636266 13 1 0 2.616010 0.912808 -2.058711 14 8 0 0.411408 -0.006718 -1.539957 15 6 0 -1.348692 -1.388852 0.099568 16 6 0 -2.395861 -0.324698 0.148820 17 6 0 -2.129393 0.982258 0.566204 18 6 0 -3.142429 1.933142 0.596483 19 6 0 -4.432920 1.586775 0.211212 20 6 0 -4.708714 0.286562 -0.207625 21 6 0 -3.697804 -0.661159 -0.239308 22 1 0 -3.891136 -1.674976 -0.564952 23 1 0 -5.713213 0.016065 -0.510449 24 1 0 -5.222694 2.328464 0.234984 25 1 0 -2.923650 2.944495 0.917217 26 1 0 -1.129603 1.274167 0.860157 27 8 0 -1.610176 -2.512105 -0.280947 28 1 0 0.548750 -2.039284 0.777080 29 1 0 0.067849 -0.507623 1.499622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065973 0.2158906 0.2031100 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.1623719135 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.16D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.68D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000743 -0.000111 0.000095 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484487188 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0041 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 -0.000033707 0.000017740 0.000226706 2 6 0.000063449 0.000003622 -0.000104406 3 6 -0.000027801 0.000043017 -0.000037449 4 6 -0.000021493 -0.000044592 0.000021900 5 6 -0.000015830 -0.000014155 0.000036371 6 6 0.000038027 0.000001995 0.000008405 7 6 0.000042643 0.000008219 0.000007952 8 6 0.000004435 0.000022947 -0.000041280 9 1 -0.000011279 -0.000003424 0.000006192 10 1 -0.000012994 -0.000001430 -0.000000700 11 1 -0.000010121 0.000001295 -0.000003157 12 1 0.000000851 -0.000000905 -0.000010855 13 1 0.000001706 0.000009923 -0.000008781 14 8 -0.000027312 -0.000011989 0.000036464 15 6 0.000026401 -0.000174743 -0.000067038 16 6 -0.000025283 0.000100360 0.000049696 17 6 0.000076962 0.000011404 -0.000019538 18 6 0.000025861 -0.000041053 0.000008120 19 6 -0.000000475 -0.000031866 -0.000015700 20 6 -0.000041988 0.000000018 -0.000026214 21 6 -0.000015635 0.000040341 0.000030212 22 1 0.000006975 -0.000000993 0.000002468 23 1 0.000007083 -0.000001926 0.000009888 24 1 0.000000771 0.000010012 0.000003099 25 1 -0.000003132 0.000010770 -0.000008153 26 1 -0.000034192 0.000006310 0.000015014 27 8 -0.000018685 0.000079178 -0.000056326 28 1 -0.000016420 -0.000022865 -0.000051356 29 1 0.000021185 -0.000017210 -0.000011534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226706 RMS 0.000043618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108610 RMS 0.000023751 Search for a local minimum. Step number 14 out of a maximum of 156 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 6 7 8 9 10 11 12 13 14 DE= -1.40D-06 DEPred=-7.07D-07 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 2.9133D+00 5.6134D-02 Trust test= 1.98D+00 RLast= 1.87D-02 DXMaxT set to 1.73D+00 ITU= 1 0 0 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00358 0.00664 0.02475 0.02683 Eigenvalues --- 0.02727 0.02756 0.02781 0.02810 0.02812 Eigenvalues --- 0.02815 0.02833 0.02837 0.02842 0.02854 Eigenvalues --- 0.02856 0.02858 0.02860 0.02864 0.02870 Eigenvalues --- 0.02870 0.02936 0.03471 0.03633 0.04619 Eigenvalues --- 0.06398 0.09667 0.12208 0.15600 0.15974 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16015 0.16057 0.20839 0.21993 Eigenvalues --- 0.22000 0.22018 0.22042 0.23176 0.23488 Eigenvalues --- 0.24756 0.24990 0.25206 0.25670 0.27411 Eigenvalues --- 0.28713 0.31441 0.31553 0.32697 0.32800 Eigenvalues --- 0.33219 0.33223 0.33225 0.33242 0.33253 Eigenvalues --- 0.33254 0.33294 0.33485 0.34476 0.40193 Eigenvalues --- 0.45034 0.50270 0.50327 0.50403 0.51956 Eigenvalues --- 0.53101 0.54310 0.55833 0.56341 0.56522 Eigenvalues --- 0.56599 0.56814 0.56889 0.57368 0.99633 Eigenvalues --- 1.01157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.66001817D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.43092 -1.44991 0.01899 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00724696 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89018 -0.00009 0.00082 -0.00064 0.00019 2.89037 R2 2.88358 0.00004 0.00013 -0.00003 0.00010 2.88368 R3 2.06388 -0.00003 -0.00036 0.00016 -0.00020 2.06368 R4 2.06666 0.00003 -0.00004 0.00008 0.00004 2.06670 R5 2.83094 -0.00002 -0.00013 -0.00002 -0.00015 2.83079 R6 2.29271 0.00004 0.00001 0.00002 0.00004 2.29275 R7 2.64498 0.00003 -0.00002 0.00005 0.00002 2.64500 R8 2.64245 0.00002 -0.00000 0.00002 0.00002 2.64247 R9 2.61970 0.00002 0.00010 -0.00003 0.00007 2.61977 R10 2.04525 -0.00001 -0.00008 0.00003 -0.00005 2.04520 R11 2.63337 0.00004 0.00008 -0.00000 0.00008 2.63345 R12 2.04732 -0.00001 -0.00008 0.00003 -0.00005 2.04727 R13 2.62798 0.00003 0.00009 -0.00002 0.00006 2.62804 R14 2.04775 -0.00001 -0.00008 0.00003 -0.00005 2.04770 R15 2.62692 0.00004 0.00009 -0.00001 0.00008 2.62700 R16 2.04709 -0.00001 -0.00009 0.00003 -0.00006 2.04703 R17 2.04532 -0.00001 -0.00008 0.00003 -0.00005 2.04527 R18 2.82286 -0.00011 0.00043 -0.00031 0.00012 2.82298 R19 2.29496 0.00008 -0.00004 0.00008 0.00004 2.29500 R20 2.64112 0.00002 -0.00021 0.00010 -0.00011 2.64101 R21 2.64488 0.00000 -0.00002 0.00001 -0.00002 2.64486 R22 2.62620 0.00003 0.00015 -0.00003 0.00011 2.62632 R23 2.04510 -0.00002 -0.00009 0.00003 -0.00006 2.04504 R24 2.62786 0.00003 -0.00000 0.00002 0.00001 2.62787 R25 2.04717 -0.00001 -0.00008 0.00002 -0.00005 2.04711 R26 2.63347 0.00004 0.00015 -0.00003 0.00012 2.63359 R27 2.04790 -0.00001 -0.00008 0.00003 -0.00005 2.04785 R28 2.61924 0.00003 0.00005 0.00000 0.00005 2.61929 R29 2.04745 -0.00001 -0.00008 0.00003 -0.00005 2.04739 R30 2.04514 -0.00000 -0.00007 0.00002 -0.00005 2.04509 A1 1.97469 0.00010 -0.00036 0.00057 0.00021 1.97491 A2 1.89729 0.00003 0.00039 0.00003 0.00042 1.89771 A3 1.90739 -0.00005 -0.00012 0.00002 -0.00010 1.90728 A4 1.86331 -0.00006 -0.00008 -0.00012 -0.00021 1.86310 A5 1.94463 -0.00002 -0.00009 -0.00024 -0.00033 1.94429 A6 1.87278 0.00001 0.00033 -0.00031 0.00002 1.87280 A7 2.06262 -0.00004 0.00002 -0.00013 -0.00012 2.06250 A8 2.10814 0.00005 0.00002 0.00007 0.00010 2.10824 A9 2.11241 -0.00001 -0.00004 0.00006 0.00002 2.11243 A10 2.06066 -0.00001 0.00006 -0.00002 0.00004 2.06069 A11 2.14410 0.00000 -0.00015 0.00006 -0.00010 2.14401 A12 2.07843 0.00001 0.00009 -0.00003 0.00006 2.07849 A13 2.10244 -0.00000 -0.00007 0.00003 -0.00004 2.10240 A14 2.06637 -0.00001 0.00009 -0.00007 0.00002 2.06639 A15 2.11437 0.00001 -0.00002 0.00005 0.00002 2.11439 A16 2.09522 -0.00000 0.00002 -0.00002 0.00000 2.09522 A17 2.09308 -0.00000 -0.00006 0.00003 -0.00003 2.09305 A18 2.09488 0.00000 0.00004 -0.00001 0.00003 2.09491 A19 2.09405 0.00000 0.00001 0.00001 0.00001 2.09406 A20 2.09521 -0.00000 0.00001 -0.00002 -0.00001 2.09520 A21 2.09393 0.00000 -0.00002 0.00001 -0.00000 2.09392 A22 2.09460 -0.00000 -0.00004 0.00002 -0.00002 2.09457 A23 2.09662 0.00001 0.00003 0.00001 0.00003 2.09665 A24 2.09196 -0.00000 0.00002 -0.00002 -0.00001 2.09196 A25 2.10164 -0.00001 -0.00001 -0.00001 -0.00001 2.10163 A26 2.10392 -0.00001 -0.00005 -0.00002 -0.00007 2.10385 A27 2.07762 0.00001 0.00006 0.00002 0.00008 2.07770 A28 2.09168 0.00005 -0.00025 0.00021 -0.00003 2.09165 A29 2.07552 -0.00002 0.00036 -0.00023 0.00013 2.07565 A30 2.11564 -0.00003 -0.00010 0.00002 -0.00009 2.11556 A31 2.14404 -0.00002 -0.00007 -0.00001 -0.00008 2.14396 A32 2.06201 -0.00000 -0.00006 0.00004 -0.00002 2.06199 A33 2.07713 0.00002 0.00013 -0.00003 0.00010 2.07723 A34 2.10292 -0.00000 -0.00000 0.00001 0.00000 2.10292 A35 2.10538 -0.00001 0.00005 -0.00004 0.00001 2.10539 A36 2.07482 0.00001 -0.00004 0.00003 -0.00001 2.07481 A37 2.09440 -0.00001 -0.00004 -0.00002 -0.00005 2.09435 A38 2.09210 0.00001 -0.00005 0.00005 -0.00001 2.09209 A39 2.09668 0.00000 0.00009 -0.00003 0.00006 2.09673 A40 2.09361 0.00001 -0.00002 0.00003 0.00001 2.09362 A41 2.09412 0.00000 0.00002 -0.00000 0.00002 2.09414 A42 2.09546 -0.00001 -0.00001 -0.00003 -0.00003 2.09542 A43 2.09495 -0.00000 0.00000 -0.00000 0.00000 2.09495 A44 2.09488 0.00000 0.00001 -0.00001 -0.00000 2.09487 A45 2.09335 0.00000 -0.00001 0.00002 0.00000 2.09336 A46 2.10336 -0.00001 -0.00007 0.00001 -0.00006 2.10329 A47 2.06555 -0.00000 0.00005 -0.00003 0.00003 2.06558 A48 2.11427 0.00001 0.00002 0.00002 0.00004 2.11431 D1 -3.09150 0.00000 -0.00354 -0.00012 -0.00366 -3.09516 D2 0.04422 0.00001 -0.00371 -0.00003 -0.00373 0.04048 D3 -1.02483 0.00000 -0.00361 0.00010 -0.00351 -1.02834 D4 2.11089 0.00001 -0.00377 0.00019 -0.00358 2.10730 D5 1.01402 -0.00000 -0.00306 -0.00024 -0.00330 1.01072 D6 -2.13345 0.00000 -0.00323 -0.00015 -0.00338 -2.13682 D7 -1.39560 0.00002 0.00507 0.00038 0.00545 -1.39015 D8 1.77350 0.00003 0.00464 0.00053 0.00517 1.77867 D9 2.80128 -0.00003 0.00486 0.00009 0.00495 2.80623 D10 -0.31280 -0.00002 0.00443 0.00024 0.00467 -0.30813 D11 0.76172 0.00001 0.00457 0.00066 0.00522 0.76694 D12 -2.35236 0.00002 0.00413 0.00081 0.00494 -2.34742 D13 3.13548 0.00003 0.00413 0.00020 0.00434 3.13982 D14 -0.00635 0.00002 0.00427 0.00003 0.00430 -0.00204 D15 -0.00022 0.00002 0.00430 0.00011 0.00441 0.00419 D16 3.14114 0.00001 0.00444 -0.00006 0.00437 -3.13767 D17 3.14080 -0.00001 0.00016 -0.00021 -0.00005 3.14075 D18 -0.00261 -0.00001 0.00016 -0.00023 -0.00007 -0.00268 D19 -0.00056 0.00000 0.00003 -0.00005 -0.00001 -0.00058 D20 3.13921 0.00000 0.00003 -0.00006 -0.00003 3.13918 D21 -3.14048 0.00001 -0.00037 0.00020 -0.00018 -3.14066 D22 0.00491 0.00001 -0.00036 0.00029 -0.00006 0.00485 D23 0.00087 -0.00000 -0.00023 0.00002 -0.00021 0.00065 D24 -3.13692 -0.00000 -0.00022 0.00012 -0.00010 -3.13702 D25 -0.00022 0.00000 0.00017 0.00001 0.00019 -0.00003 D26 3.14038 0.00000 0.00011 0.00007 0.00018 3.14055 D27 -3.13994 0.00000 0.00017 0.00003 0.00021 -3.13974 D28 0.00065 0.00000 0.00011 0.00009 0.00020 0.00085 D29 0.00071 -0.00000 -0.00017 0.00004 -0.00013 0.00058 D30 3.14092 -0.00000 -0.00016 0.00001 -0.00016 3.14077 D31 -3.13989 -0.00000 -0.00011 -0.00001 -0.00012 -3.14001 D32 0.00033 -0.00000 -0.00010 -0.00004 -0.00015 0.00018 D33 -0.00041 -0.00000 -0.00003 -0.00006 -0.00010 -0.00050 D34 3.13942 -0.00000 -0.00001 -0.00005 -0.00006 3.13935 D35 -3.14062 0.00000 -0.00004 -0.00003 -0.00007 -3.14069 D36 -0.00080 0.00000 -0.00002 -0.00002 -0.00004 -0.00083 D37 -0.00039 0.00000 0.00024 0.00003 0.00027 -0.00012 D38 3.13746 0.00000 0.00022 -0.00006 0.00016 3.13762 D39 -3.14022 0.00000 0.00021 0.00002 0.00024 -3.13998 D40 -0.00237 0.00000 0.00020 -0.00007 0.00012 -0.00225 D41 0.04116 -0.00003 -0.01056 0.00018 -0.01037 0.03078 D42 -3.09827 -0.00002 -0.01038 0.00053 -0.00985 -3.10812 D43 -3.12859 -0.00004 -0.01011 0.00002 -0.01008 -3.13868 D44 0.01516 -0.00003 -0.00993 0.00037 -0.00956 0.00560 D45 -3.13841 0.00001 0.00029 0.00048 0.00077 -3.13764 D46 0.01559 0.00002 -0.00059 0.00079 0.00020 0.01579 D47 0.00100 0.00000 0.00011 0.00013 0.00024 0.00124 D48 -3.12818 0.00001 -0.00077 0.00044 -0.00033 -3.12851 D49 3.13710 -0.00001 0.00016 -0.00040 -0.00024 3.13686 D50 -0.00695 -0.00001 0.00014 -0.00036 -0.00022 -0.00716 D51 -0.00241 -0.00000 0.00033 -0.00007 0.00026 -0.00215 D52 3.13673 0.00000 0.00031 -0.00003 0.00028 3.13701 D53 0.00131 -0.00000 -0.00051 -0.00004 -0.00054 0.00076 D54 -3.13648 -0.00000 -0.00024 -0.00014 -0.00038 -3.13686 D55 3.13070 -0.00001 0.00035 -0.00034 0.00001 3.13072 D56 -0.00708 -0.00001 0.00062 -0.00045 0.00017 -0.00691 D57 -0.00223 -0.00000 0.00048 -0.00013 0.00035 -0.00188 D58 3.14153 0.00000 0.00051 -0.00008 0.00043 -3.14123 D59 3.13555 -0.00000 0.00021 -0.00002 0.00019 3.13573 D60 -0.00388 0.00000 0.00024 0.00003 0.00027 -0.00361 D61 0.00083 0.00000 -0.00004 0.00019 0.00015 0.00098 D62 -3.13889 0.00000 -0.00011 0.00016 0.00005 -3.13884 D63 3.14025 0.00000 -0.00008 0.00014 0.00006 3.14032 D64 0.00054 0.00000 -0.00014 0.00011 -0.00004 0.00050 D65 0.00151 -0.00000 -0.00036 -0.00009 -0.00045 0.00105 D66 -3.13756 -0.00001 -0.00035 -0.00013 -0.00048 -3.13804 D67 3.14123 -0.00000 -0.00030 -0.00006 -0.00035 3.14087 D68 0.00216 -0.00000 -0.00028 -0.00010 -0.00038 0.00178 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.029217 0.001800 NO RMS Displacement 0.007243 0.001200 NO Predicted change in Energy=-8.300778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204533 0.382357 -0.283030 2 6 0 0.049474 -0.144075 1.144643 3 6 0 1.243673 -0.100895 2.047966 4 6 0 1.098767 -0.581187 3.354644 5 6 0 2.171896 -0.565546 4.232164 6 6 0 3.406044 -0.069509 3.816432 7 6 0 3.561176 0.410826 2.520569 8 6 0 2.485599 0.395604 1.639992 9 1 0 2.622807 0.776682 0.636324 10 1 0 4.518874 0.798865 2.195517 11 1 0 4.244617 -0.056586 4.502586 12 1 0 2.049773 -0.938566 5.241932 13 1 0 0.132096 -0.960778 3.659226 14 8 0 -1.014241 -0.578388 1.534400 15 6 0 -1.095540 0.344170 -1.081129 16 6 0 -1.557411 -0.940042 -1.688645 17 6 0 -0.865449 -2.144239 -1.532821 18 6 0 -1.337246 -3.310201 -2.123963 19 6 0 -2.505459 -3.283979 -2.877876 20 6 0 -3.203540 -2.088484 -3.038157 21 6 0 -2.733304 -0.926042 -2.447566 22 1 0 -3.262769 0.011377 -2.557596 23 1 0 -4.115206 -2.067241 -3.623170 24 1 0 -2.873345 -4.193312 -3.338444 25 1 0 -0.795259 -4.238963 -1.992980 26 1 0 0.039909 -2.187393 -0.941557 27 8 0 -1.721923 1.373461 -1.233165 28 1 0 0.516328 1.428039 -0.239283 29 1 0 0.999488 -0.173253 -0.788416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529518 0.000000 3 C 2.597478 1.497988 0.000000 4 C 3.867912 2.485193 1.399673 0.000000 5 C 5.015578 3.770292 2.418309 1.386323 0.000000 6 C 5.221058 4.290755 2.793619 2.408027 1.393560 7 C 4.373561 3.812236 2.419924 2.782667 2.411009 8 C 2.983530 2.543881 1.398333 2.411941 2.782369 9 H 2.617012 2.779968 2.159834 3.399378 3.864578 10 H 4.993017 4.687111 3.399747 3.865909 3.393797 11 H 6.278302 5.374259 3.877214 3.389595 2.151359 12 H 5.972852 4.628195 3.398957 2.143359 1.083369 13 H 4.165411 2.645177 2.138028 1.082272 2.155284 14 O 2.389873 1.213271 2.364302 2.788923 4.174872 15 C 1.525978 2.550197 3.932078 5.034615 6.303555 16 C 2.613224 3.353083 4.744734 5.711289 7.007422 17 C 3.015050 3.465048 4.630949 5.494415 6.704684 18 C 4.404668 4.757219 5.862233 6.587625 7.761930 19 C 5.245884 5.706780 6.960742 7.690242 8.934214 20 C 5.030978 5.644347 7.042504 7.851732 9.169091 21 C 3.876597 4.610780 6.058632 6.961992 8.295163 22 H 4.163346 4.970079 6.444519 7.370800 8.716035 23 H 5.984748 6.616281 8.046483 8.836502 10.172955 24 H 6.304414 6.710981 7.919036 8.580358 9.794348 25 H 5.027933 5.227463 6.132707 6.750092 7.813477 26 H 2.657889 2.920184 3.839241 4.707273 5.826075 27 O 2.365645 3.330876 4.662007 5.729305 6.985084 28 H 1.092053 2.145868 2.845730 4.158430 5.168088 29 H 1.093651 2.154088 2.847793 4.164278 5.170557 6 7 8 9 10 6 C 0.000000 7 C 1.390701 0.000000 8 C 2.408411 1.390149 0.000000 9 H 3.382689 2.136531 1.082310 0.000000 10 H 2.149379 1.083244 2.146028 2.454923 0.000000 11 H 1.083595 2.148012 3.390142 4.274644 2.475798 12 H 2.150996 3.392789 3.865738 4.947936 4.289029 13 H 3.396736 3.864768 3.384680 4.284898 4.947991 14 O 5.000554 4.783880 3.634376 3.983826 5.740145 15 C 6.664945 5.887417 4.497966 4.118594 6.516503 16 C 7.463216 6.763302 5.404600 5.082012 7.418339 17 C 7.152949 6.523292 5.267549 5.040328 7.180064 18 C 8.263726 7.707934 6.520314 6.324857 8.356822 19 C 9.491704 8.921819 7.672100 7.425475 9.578632 20 C 9.733872 9.105349 7.773164 7.460383 9.765440 21 C 8.812657 8.129579 6.759573 6.410739 8.782233 22 H 9.225391 8.515488 7.128191 6.739942 9.152387 23 H 10.766050 10.139684 8.794152 8.463570 10.799030 24 H 10.374427 9.845262 8.634886 8.408764 10.497213 25 H 8.293646 7.808405 6.741048 6.614613 8.435831 26 H 6.201190 5.579998 4.395187 4.236368 6.230578 27 O 7.340071 6.551971 5.187917 4.767370 7.143779 28 H 5.200186 4.233510 2.911293 2.372384 4.726996 29 H 5.196816 4.225254 2.903324 2.359539 4.715395 11 12 13 14 15 11 H 0.000000 12 H 2.478279 0.000000 13 H 4.294375 2.486551 0.000000 14 O 6.061187 4.823246 2.444421 0.000000 15 C 7.736650 7.177709 5.067637 2.774656 0.000000 16 C 8.530848 7.813109 5.608439 3.288442 1.493854 17 C 8.179072 7.473249 5.417844 3.447010 2.539517 18 C 9.254963 8.447068 6.412802 4.577200 3.807932 19 C 10.509558 9.601165 7.422106 5.386292 4.287148 20 C 10.791963 9.873170 7.566580 5.289774 3.767151 21 C 9.886958 9.055736 6.745712 4.351103 2.482510 22 H 10.305902 9.484626 7.149760 4.706180 2.643404 23 H 11.830355 10.856838 8.502772 6.199452 4.625501 24 H 11.369241 10.414093 8.273412 6.345751 5.370736 25 H 9.224153 8.445755 6.599539 5.088239 4.682601 26 H 7.201292 6.620775 4.762382 3.135362 2.778046 27 O 8.399017 7.842069 5.729010 3.459761 1.214459 28 H 6.212051 6.164089 4.588296 3.084533 2.116978 29 H 6.207993 6.168784 4.599357 3.100760 2.177740 16 17 18 19 20 16 C 0.000000 17 C 1.397563 0.000000 18 C 2.419841 1.389787 0.000000 19 C 2.794120 2.407864 1.390609 0.000000 20 C 2.418645 2.781333 2.410684 1.393634 0.000000 21 C 1.399600 2.410320 2.781710 2.407685 1.386071 22 H 2.137409 3.382895 3.863748 3.396390 2.154962 23 H 3.399306 3.864765 3.392586 2.151094 1.083433 24 H 3.877794 3.389782 2.148128 1.083674 2.151627 25 H 3.399468 2.145820 1.083285 2.149376 3.393637 26 H 2.159967 1.082187 2.134323 3.380936 3.863350 27 O 2.363646 3.632844 4.783115 5.001075 4.175913 28 H 3.465379 4.042737 5.425741 6.188415 5.834128 29 H 2.817110 2.813701 4.133334 5.130995 5.137596 21 22 23 24 25 21 C 0.000000 22 H 1.082216 0.000000 23 H 2.143370 2.486513 0.000000 24 H 3.389444 4.294273 2.478602 0.000000 25 H 3.864986 4.946998 4.289050 2.476046 0.000000 26 H 3.398497 4.284139 4.946764 4.272684 2.451925 27 O 2.790228 2.446139 4.824765 6.061925 5.738931 28 H 4.580209 4.654361 6.717052 7.259082 6.075412 29 H 4.153698 4.618541 6.146798 6.136966 4.604573 26 27 28 29 26 H 0.000000 27 O 3.983563 0.000000 28 H 3.713693 2.449602 0.000000 29 H 2.236293 3.161678 1.760434 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070831 -1.085876 0.566304 2 6 0 0.898890 -0.339047 -0.480591 3 6 0 2.331067 -0.034738 -0.163992 4 6 0 3.087415 0.646859 -1.124433 5 6 0 4.417334 0.954755 -0.882751 6 6 0 5.011025 0.585846 0.322839 7 6 0 4.269130 -0.092269 1.283984 8 6 0 2.935509 -0.401500 1.042437 9 1 0 2.373854 -0.932900 1.799770 10 1 0 4.728773 -0.382011 2.221105 11 1 0 6.050747 0.825842 0.511411 12 1 0 4.994951 1.481737 -1.632642 13 1 0 2.609018 0.923310 -2.055037 14 8 0 0.408726 -0.008795 -1.540166 15 6 0 -1.349786 -1.392103 0.100813 16 6 0 -2.394346 -0.325295 0.149943 17 6 0 -2.126644 0.978472 0.576218 18 6 0 -3.137396 1.931861 0.606839 19 6 0 -4.426637 1.591213 0.212367 20 6 0 -4.703564 0.294157 -0.215621 21 6 0 -3.695040 -0.656151 -0.247057 22 1 0 -3.889305 -1.667630 -0.579268 23 1 0 -5.707039 0.028164 -0.525641 24 1 0 -5.214539 2.334854 0.235998 25 1 0 -2.917714 2.940645 0.934864 26 1 0 -1.127760 1.265922 0.877436 27 8 0 -1.614616 -2.515254 -0.277748 28 1 0 0.548621 -2.046184 0.771504 29 1 0 0.070778 -0.516462 1.500027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034633 0.2162131 0.2033143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.2664461034 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.17D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.65D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001235 -0.000146 0.000132 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484488240 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0041 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 -0.000107848 -0.000083203 0.000189794 2 6 0.000018219 0.000038343 -0.000138311 3 6 0.000002812 0.000025169 -0.000025268 4 6 0.000029702 -0.000014980 0.000031484 5 6 -0.000015978 0.000002199 -0.000011956 6 6 -0.000001376 0.000003858 -0.000017848 7 6 -0.000011950 -0.000007592 0.000015142 8 6 0.000023804 0.000000730 0.000007640 9 1 -0.000000827 0.000008477 -0.000001257 10 1 0.000005848 0.000004419 -0.000004196 11 1 0.000004712 -0.000001202 0.000006917 12 1 0.000002862 -0.000005395 0.000007673 13 1 -0.000014060 0.000002926 -0.000003489 14 8 0.000003138 0.000002412 0.000002113 15 6 0.000024139 -0.000186914 -0.000072820 16 6 -0.000007326 0.000167932 0.000066454 17 6 0.000032060 -0.000058103 -0.000040044 18 6 0.000007448 0.000011176 0.000021010 19 6 -0.000002343 0.000015622 -0.000001730 20 6 0.000009825 -0.000005421 0.000001576 21 6 -0.000007611 -0.000012564 -0.000002788 22 1 -0.000001309 0.000009115 0.000002984 23 1 -0.000009482 -0.000003389 0.000001797 24 1 -0.000001074 -0.000005163 -0.000007665 25 1 0.000004520 -0.000006613 -0.000009876 26 1 -0.000013072 -0.000003150 0.000024995 27 8 -0.000013704 0.000058434 -0.000014708 28 1 0.000019107 0.000033215 -0.000019236 29 1 0.000019765 0.000009660 -0.000008387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189794 RMS 0.000044129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147180 RMS 0.000021583 Search for a local minimum. Step number 15 out of a maximum of 156 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 6 7 8 9 10 11 12 13 14 15 DE= -1.05D-06 DEPred=-8.30D-07 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.9133D+00 7.9760D-02 Trust test= 1.27D+00 RLast= 2.66D-02 DXMaxT set to 1.73D+00 ITU= 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00311 0.00647 0.02405 0.02623 Eigenvalues --- 0.02724 0.02755 0.02761 0.02805 0.02812 Eigenvalues --- 0.02815 0.02826 0.02836 0.02839 0.02854 Eigenvalues --- 0.02856 0.02858 0.02860 0.02864 0.02870 Eigenvalues --- 0.02870 0.02901 0.03484 0.03631 0.04624 Eigenvalues --- 0.06304 0.09500 0.12084 0.15574 0.15958 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16023 0.16050 0.19503 0.21987 Eigenvalues --- 0.22000 0.22018 0.22035 0.23124 0.23485 Eigenvalues --- 0.24577 0.24780 0.25187 0.25778 0.27209 Eigenvalues --- 0.28602 0.31153 0.31586 0.32604 0.32812 Eigenvalues --- 0.33219 0.33223 0.33225 0.33242 0.33253 Eigenvalues --- 0.33254 0.33296 0.33494 0.35251 0.42549 Eigenvalues --- 0.44602 0.50271 0.50312 0.50400 0.51857 Eigenvalues --- 0.53636 0.54327 0.55802 0.56315 0.56506 Eigenvalues --- 0.56587 0.56897 0.56906 0.59947 0.99268 Eigenvalues --- 1.01982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.31519085D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18881 -0.18881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00155619 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89037 -0.00015 0.00004 -0.00033 -0.00029 2.89008 R2 2.88368 -0.00000 0.00002 0.00005 0.00007 2.88375 R3 2.06368 0.00004 -0.00004 0.00001 -0.00003 2.06365 R4 2.06670 0.00001 0.00001 0.00007 0.00007 2.06677 R5 2.83079 0.00002 -0.00003 0.00002 -0.00001 2.83078 R6 2.29275 -0.00000 0.00001 0.00003 0.00004 2.29279 R7 2.64500 0.00002 0.00000 0.00004 0.00004 2.64504 R8 2.64247 0.00002 0.00000 0.00002 0.00003 2.64249 R9 2.61977 -0.00001 0.00001 -0.00001 0.00000 2.61977 R10 2.04520 0.00001 -0.00001 0.00001 -0.00000 2.04519 R11 2.63345 0.00000 0.00001 0.00002 0.00003 2.63348 R12 2.04727 0.00001 -0.00001 0.00000 -0.00001 2.04726 R13 2.62804 -0.00001 0.00001 -0.00001 0.00001 2.62805 R14 2.04770 0.00001 -0.00001 0.00000 -0.00001 2.04769 R15 2.62700 -0.00000 0.00002 0.00001 0.00003 2.62703 R16 2.04703 0.00001 -0.00001 0.00000 -0.00001 2.04702 R17 2.04527 0.00000 -0.00001 -0.00001 -0.00002 2.04525 R18 2.82298 -0.00012 0.00002 -0.00025 -0.00022 2.82275 R19 2.29500 0.00006 0.00001 0.00008 0.00009 2.29508 R20 2.64101 0.00006 -0.00002 0.00006 0.00004 2.64105 R21 2.64486 0.00001 -0.00000 0.00001 0.00001 2.64487 R22 2.62632 -0.00001 0.00002 -0.00001 0.00001 2.62632 R23 2.04504 0.00000 -0.00001 -0.00001 -0.00002 2.04501 R24 2.62787 0.00001 0.00000 0.00002 0.00003 2.62790 R25 2.04711 0.00001 -0.00001 -0.00000 -0.00001 2.04710 R26 2.63359 -0.00001 0.00002 0.00000 0.00003 2.63361 R27 2.04785 0.00001 -0.00001 0.00000 -0.00001 2.04784 R28 2.61929 0.00000 0.00001 0.00001 0.00002 2.61932 R29 2.04739 0.00001 -0.00001 -0.00000 -0.00001 2.04738 R30 2.04509 0.00001 -0.00001 0.00000 -0.00001 2.04509 A1 1.97491 0.00007 0.00004 0.00044 0.00048 1.97538 A2 1.89771 -0.00000 0.00008 0.00023 0.00031 1.89801 A3 1.90728 -0.00002 -0.00002 -0.00016 -0.00018 1.90710 A4 1.86310 -0.00003 -0.00004 -0.00020 -0.00024 1.86286 A5 1.94429 -0.00001 -0.00006 -0.00013 -0.00020 1.94410 A6 1.87280 -0.00001 0.00000 -0.00019 -0.00018 1.87262 A7 2.06250 0.00000 -0.00002 0.00001 -0.00002 2.06249 A8 2.10824 0.00000 0.00002 0.00006 0.00008 2.10832 A9 2.11243 -0.00001 0.00000 -0.00007 -0.00007 2.11236 A10 2.06069 -0.00002 0.00001 -0.00007 -0.00006 2.06063 A11 2.14401 0.00003 -0.00002 0.00009 0.00007 2.14408 A12 2.07849 -0.00001 0.00001 -0.00002 -0.00001 2.07848 A13 2.10240 0.00001 -0.00001 0.00002 0.00002 2.10242 A14 2.06639 -0.00001 0.00000 -0.00005 -0.00005 2.06634 A15 2.11439 0.00001 0.00000 0.00003 0.00004 2.11443 A16 2.09522 -0.00000 0.00000 -0.00001 -0.00001 2.09521 A17 2.09305 0.00000 -0.00001 0.00001 0.00001 2.09306 A18 2.09491 -0.00000 0.00001 -0.00000 0.00000 2.09491 A19 2.09406 0.00000 0.00000 0.00000 0.00000 2.09407 A20 2.09520 -0.00000 -0.00000 -0.00001 -0.00001 2.09518 A21 2.09392 0.00000 -0.00000 0.00001 0.00001 2.09393 A22 2.09457 0.00001 -0.00000 0.00001 0.00001 2.09458 A23 2.09665 -0.00000 0.00001 0.00001 0.00001 2.09667 A24 2.09196 -0.00001 -0.00000 -0.00002 -0.00002 2.09193 A25 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A26 2.10385 0.00000 -0.00001 0.00000 -0.00001 2.10384 A27 2.07770 0.00000 0.00002 -0.00000 0.00001 2.07771 A28 2.09165 0.00007 -0.00001 0.00018 0.00018 2.09182 A29 2.07565 -0.00005 0.00002 -0.00016 -0.00013 2.07552 A30 2.11556 -0.00002 -0.00002 -0.00003 -0.00005 2.11551 A31 2.14396 0.00002 -0.00002 -0.00003 -0.00005 2.14392 A32 2.06199 -0.00001 -0.00000 0.00003 0.00002 2.06202 A33 2.07723 -0.00001 0.00002 0.00000 0.00002 2.07725 A34 2.10292 -0.00000 0.00000 -0.00000 0.00000 2.10292 A35 2.10539 -0.00000 0.00000 -0.00005 -0.00005 2.10534 A36 2.07481 0.00000 -0.00000 0.00005 0.00005 2.07486 A37 2.09435 -0.00000 -0.00001 -0.00001 -0.00002 2.09433 A38 2.09209 0.00001 -0.00000 0.00003 0.00003 2.09212 A39 2.09673 -0.00000 0.00001 -0.00001 -0.00000 2.09673 A40 2.09362 0.00001 0.00000 0.00002 0.00002 2.09364 A41 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09415 A42 2.09542 -0.00001 -0.00001 -0.00002 -0.00003 2.09540 A43 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A44 2.09487 -0.00000 -0.00000 -0.00001 -0.00001 2.09487 A45 2.09336 -0.00000 0.00000 0.00001 0.00001 2.09337 A46 2.10329 0.00000 -0.00001 -0.00001 -0.00002 2.10327 A47 2.06558 -0.00001 0.00000 -0.00001 -0.00001 2.06557 A48 2.11431 0.00000 0.00001 0.00002 0.00003 2.11434 D1 -3.09516 0.00000 -0.00069 0.00104 0.00035 -3.09481 D2 0.04048 0.00001 -0.00070 0.00124 0.00053 0.04101 D3 -1.02834 0.00001 -0.00066 0.00121 0.00055 -1.02779 D4 2.10730 0.00001 -0.00068 0.00141 0.00073 2.10803 D5 1.01072 -0.00001 -0.00062 0.00103 0.00040 1.01112 D6 -2.13682 -0.00001 -0.00064 0.00122 0.00058 -2.13624 D7 -1.39015 0.00000 0.00103 0.00040 0.00143 -1.38872 D8 1.77867 0.00001 0.00098 0.00066 0.00163 1.78030 D9 2.80623 -0.00002 0.00093 -0.00001 0.00093 2.80716 D10 -0.30813 -0.00001 0.00088 0.00025 0.00113 -0.30700 D11 0.76694 0.00001 0.00099 0.00041 0.00140 0.76834 D12 -2.34742 0.00002 0.00093 0.00067 0.00160 -2.34582 D13 3.13982 0.00001 0.00082 0.00059 0.00141 3.14123 D14 -0.00204 0.00001 0.00081 0.00038 0.00119 -0.00085 D15 0.00419 0.00001 0.00083 0.00040 0.00123 0.00542 D16 -3.13767 0.00001 0.00083 0.00019 0.00101 -3.13666 D17 3.14075 -0.00001 -0.00001 -0.00021 -0.00022 3.14053 D18 -0.00268 -0.00001 -0.00001 -0.00022 -0.00024 -0.00291 D19 -0.00058 -0.00000 -0.00000 -0.00001 -0.00001 -0.00059 D20 3.13918 -0.00000 -0.00001 -0.00002 -0.00003 3.13915 D21 -3.14066 0.00000 -0.00003 0.00020 0.00017 -3.14050 D22 0.00485 0.00001 -0.00001 0.00024 0.00023 0.00508 D23 0.00065 0.00000 -0.00004 -0.00001 -0.00005 0.00060 D24 -3.13702 0.00000 -0.00002 0.00003 0.00001 -3.13701 D25 -0.00003 0.00000 0.00004 0.00001 0.00004 0.00001 D26 3.14055 0.00000 0.00003 0.00004 0.00008 3.14063 D27 -3.13974 0.00000 0.00004 0.00002 0.00006 -3.13968 D28 0.00085 0.00000 0.00004 0.00006 0.00009 0.00094 D29 0.00058 0.00000 -0.00002 0.00002 -0.00001 0.00057 D30 3.14077 0.00000 -0.00003 -0.00000 -0.00003 3.14074 D31 -3.14001 -0.00000 -0.00002 -0.00002 -0.00004 -3.14005 D32 0.00018 -0.00000 -0.00003 -0.00004 -0.00007 0.00011 D33 -0.00050 -0.00000 -0.00002 -0.00004 -0.00005 -0.00056 D34 3.13935 -0.00000 -0.00001 -0.00003 -0.00004 3.13932 D35 -3.14069 -0.00000 -0.00001 -0.00002 -0.00003 -3.14072 D36 -0.00083 -0.00000 -0.00001 -0.00001 -0.00002 -0.00085 D37 -0.00012 0.00000 0.00005 0.00003 0.00009 -0.00003 D38 3.13762 -0.00000 0.00003 -0.00000 0.00002 3.13764 D39 -3.13998 0.00000 0.00004 0.00003 0.00007 -3.13991 D40 -0.00225 -0.00000 0.00002 -0.00001 0.00001 -0.00224 D41 0.03078 -0.00000 -0.00196 -0.00014 -0.00210 0.02868 D42 -3.10812 0.00000 -0.00186 0.00014 -0.00172 -3.10985 D43 -3.13868 -0.00001 -0.00190 -0.00041 -0.00231 -3.14099 D44 0.00560 -0.00000 -0.00181 -0.00013 -0.00193 0.00367 D45 -3.13764 0.00001 0.00014 0.00039 0.00054 -3.13711 D46 0.01579 0.00002 0.00004 0.00064 0.00068 0.01647 D47 0.00124 0.00000 0.00005 0.00011 0.00015 0.00139 D48 -3.12851 0.00001 -0.00006 0.00035 0.00029 -3.12822 D49 3.13686 -0.00001 -0.00005 -0.00031 -0.00035 3.13651 D50 -0.00716 -0.00001 -0.00004 -0.00027 -0.00031 -0.00747 D51 -0.00215 -0.00000 0.00005 -0.00004 0.00001 -0.00214 D52 3.13701 -0.00000 0.00005 0.00000 0.00006 3.13707 D53 0.00076 -0.00000 -0.00010 -0.00006 -0.00016 0.00060 D54 -3.13686 -0.00000 -0.00007 -0.00010 -0.00017 -3.13704 D55 3.13072 -0.00001 0.00000 -0.00030 -0.00030 3.13042 D56 -0.00691 -0.00001 0.00003 -0.00034 -0.00031 -0.00722 D57 -0.00188 -0.00000 0.00007 -0.00006 0.00001 -0.00188 D58 -3.14123 -0.00000 0.00008 -0.00003 0.00005 -3.14118 D59 3.13573 -0.00000 0.00004 -0.00002 0.00001 3.13575 D60 -0.00361 0.00000 0.00005 0.00001 0.00006 -0.00355 D61 0.00098 0.00001 0.00003 0.00013 0.00016 0.00114 D62 -3.13884 0.00000 0.00001 0.00011 0.00012 -3.13872 D63 3.14032 0.00000 0.00001 0.00010 0.00012 3.14044 D64 0.00050 0.00000 -0.00001 0.00008 0.00008 0.00058 D65 0.00105 -0.00000 -0.00009 -0.00008 -0.00017 0.00088 D66 -3.13804 -0.00000 -0.00009 -0.00013 -0.00022 -3.13825 D67 3.14087 -0.00000 -0.00007 -0.00006 -0.00013 3.14074 D68 0.00178 -0.00000 -0.00007 -0.00010 -0.00017 0.00161 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006189 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-1.657609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205413 0.381990 -0.283554 2 6 0 0.049917 -0.144229 1.143986 3 6 0 1.243765 -0.100686 2.047749 4 6 0 1.098844 -0.582446 3.353908 5 6 0 2.171673 -0.566826 4.231797 6 6 0 3.405545 -0.069291 3.816981 7 6 0 3.560689 0.412543 2.521672 8 6 0 2.485423 0.397275 1.640691 9 1 0 2.622629 0.779502 0.637470 10 1 0 4.518140 0.801777 2.197341 11 1 0 4.243869 -0.056360 4.503432 12 1 0 2.049556 -0.941049 5.241116 13 1 0 0.132370 -0.963124 3.657751 14 8 0 -1.013795 -0.578896 1.533427 15 6 0 -1.094139 0.344177 -1.082593 16 6 0 -1.557059 -0.940067 -1.688950 17 6 0 -0.865262 -2.144402 -1.533287 18 6 0 -1.337696 -3.310395 -2.123869 19 6 0 -2.506497 -3.284089 -2.876892 20 6 0 -3.204517 -2.088499 -3.036848 21 6 0 -2.733533 -0.925981 -2.446975 22 1 0 -3.262801 0.011557 -2.556911 23 1 0 -4.116683 -2.067241 -3.621071 24 1 0 -2.874924 -4.193434 -3.336993 25 1 0 -0.795772 -4.239226 -1.993166 26 1 0 0.040373 -2.187600 -0.942473 27 8 0 -1.719148 1.374087 -1.236440 28 1 0 0.517530 1.427573 -0.240160 29 1 0 1.000452 -0.173939 -0.788542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529365 0.000000 3 C 2.597330 1.497984 0.000000 4 C 3.867749 2.485164 1.399695 0.000000 5 C 5.015459 3.770281 2.418340 1.386325 0.000000 6 C 5.221004 4.290776 2.793646 2.408035 1.393576 7 C 4.373568 3.812287 2.419947 2.782679 2.411029 8 C 2.983521 2.543940 1.398347 2.411963 2.782402 9 H 2.617104 2.780051 2.159834 3.399391 3.864602 10 H 4.993063 4.687164 3.399757 3.865916 3.393817 11 H 6.278257 5.374275 3.877237 3.389595 2.151361 12 H 5.972710 4.628169 3.398985 2.143362 1.083365 13 H 4.165159 2.645071 2.138014 1.082270 2.155305 14 O 2.389809 1.213293 2.364273 2.788801 4.174753 15 C 1.526017 2.550501 3.932269 5.034913 6.303824 16 C 2.613289 3.352799 4.744691 5.710704 7.006997 17 C 3.015101 3.464973 4.631262 5.493824 6.704321 18 C 4.404730 4.756990 5.862471 6.586689 7.761271 19 C 5.245949 5.706262 6.960647 7.688968 8.933210 20 C 5.031060 5.643660 7.042141 7.850407 9.167995 21 C 3.876671 4.610177 6.058263 6.960990 8.294338 22 H 4.163398 4.969407 6.443961 7.369842 8.715194 23 H 5.984836 6.615459 8.045947 8.834969 10.171638 24 H 6.304480 6.710435 7.918942 8.578941 9.793213 25 H 5.027999 5.227419 6.133206 6.749282 7.812964 26 H 2.657857 2.920406 3.839895 4.706992 5.826013 27 O 2.365626 3.331862 4.662586 5.730654 6.986219 28 H 1.092037 2.145946 2.845614 4.158778 5.168387 29 H 1.093690 2.153849 2.847651 4.163707 5.170100 6 7 8 9 10 6 C 0.000000 7 C 1.390704 0.000000 8 C 2.408432 1.390164 0.000000 9 H 3.382705 2.136547 1.082301 0.000000 10 H 2.149386 1.083239 2.146024 2.454925 0.000000 11 H 1.083591 2.148018 3.390163 4.274664 2.475820 12 H 2.151007 3.392803 3.865766 4.947955 4.289046 13 H 3.396758 3.864777 3.384682 4.284884 4.947994 14 O 5.000488 4.783877 3.634410 3.983913 5.740152 15 C 6.665128 5.887513 4.498039 4.118554 6.516520 16 C 7.463308 6.763892 5.405243 5.083201 7.419253 17 C 7.153408 6.524546 5.268904 5.042498 7.181822 18 C 8.264187 7.709441 6.521883 6.327433 8.359044 19 C 9.491843 8.923021 7.673347 7.427747 9.580587 20 C 9.733709 9.106062 7.773922 7.462015 9.766773 21 C 8.812454 8.129965 6.759994 6.411781 8.783028 22 H 9.224959 8.515445 7.128164 6.740333 9.152617 23 H 10.765702 10.140249 8.794758 8.465071 10.800247 24 H 10.374594 9.846628 8.636276 8.411274 10.499447 25 H 8.294409 7.810343 6.743018 6.617653 8.438584 26 H 6.201937 5.581547 4.396884 4.238863 6.232592 27 O 7.340496 6.551691 5.187529 4.766141 7.142979 28 H 5.200156 4.233062 2.910621 2.371006 4.726300 29 H 5.196755 4.225670 2.903894 2.360936 4.716105 11 12 13 14 15 11 H 0.000000 12 H 2.478278 0.000000 13 H 4.294394 2.486590 0.000000 14 O 6.061106 4.823093 2.444193 0.000000 15 C 7.736823 7.178016 5.067960 2.775261 0.000000 16 C 8.530961 7.812393 5.607309 3.287749 1.493736 17 C 8.179555 7.472399 5.416416 3.446390 2.539397 18 C 9.255470 8.445725 6.410764 4.576222 3.807817 19 C 10.509750 9.599452 7.419707 5.384899 4.287024 20 C 10.791843 9.871505 7.564320 5.288249 3.767058 21 C 9.886786 9.054551 6.744068 4.349892 2.482429 22 H 10.305491 9.483555 7.148372 4.705053 2.643359 23 H 11.830047 10.854914 8.500281 6.197736 4.625428 24 H 11.369471 10.412130 8.270741 6.344263 5.370608 25 H 9.224973 8.444447 6.597510 5.087475 4.682494 26 H 7.202045 6.620232 4.761288 3.135168 2.777885 27 O 8.399398 7.843578 5.730950 3.461766 1.214504 28 H 6.212031 6.164565 4.588844 3.084880 2.116818 29 H 6.207944 6.168132 4.598467 3.100439 2.177664 16 17 18 19 20 16 C 0.000000 17 C 1.397583 0.000000 18 C 2.419861 1.389791 0.000000 19 C 2.794114 2.407864 1.390622 0.000000 20 C 2.418645 2.781355 2.410722 1.393648 0.000000 21 C 1.399604 2.410356 2.781760 2.407706 1.386083 22 H 2.137405 3.382921 3.863796 3.396419 2.154987 23 H 3.399307 3.864781 3.392612 2.151097 1.083427 24 H 3.877784 3.389783 2.148139 1.083670 2.151620 25 H 3.399493 2.145834 1.083279 2.149381 3.393664 26 H 2.159943 1.082174 2.134347 3.380947 3.863358 27 O 2.363546 3.632768 4.783033 5.000960 4.175799 28 H 3.465348 4.042685 5.425732 6.188445 5.834198 29 H 2.817543 2.813940 4.133689 5.131561 5.138305 21 22 23 24 25 21 C 0.000000 22 H 1.082214 0.000000 23 H 2.143381 2.486554 0.000000 24 H 3.389451 4.294290 2.478580 0.000000 25 H 3.865030 4.947039 4.289061 2.476054 0.000000 26 H 3.398494 4.284116 4.946765 4.272710 2.451991 27 O 2.790105 2.446017 4.824664 6.061801 5.738863 28 H 4.580247 4.654390 6.717158 7.259121 6.075393 29 H 4.154348 4.619184 6.147591 6.137547 4.604790 26 27 28 29 26 H 0.000000 27 O 3.983459 0.000000 28 H 3.713543 2.449115 0.000000 29 H 2.236130 3.161206 1.760335 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071032 -1.086775 0.564479 2 6 0 0.898707 -0.337747 -0.480924 3 6 0 2.331070 -0.034459 -0.164208 4 6 0 3.086624 0.650757 -1.122730 5 6 0 4.416615 0.958173 -0.880832 6 6 0 5.011212 0.585117 0.323053 7 6 0 4.270142 -0.096642 1.282261 8 6 0 2.936414 -0.405333 1.040527 9 1 0 2.375402 -0.939572 1.796324 10 1 0 4.730483 -0.389641 2.218020 11 1 0 6.050994 0.824715 0.511774 12 1 0 4.993576 1.488030 -1.629194 13 1 0 2.607509 0.930333 -2.052027 14 8 0 0.408181 -0.004731 -1.539492 15 6 0 -1.349861 -1.392413 0.099318 16 6 0 -2.394278 -0.325676 0.149444 17 6 0 -2.126866 0.977172 0.578763 18 6 0 -3.137651 1.930485 0.610815 19 6 0 -4.426590 1.590713 0.214555 20 6 0 -4.703182 0.294635 -0.216645 21 6 0 -3.694661 -0.655651 -0.249319 22 1 0 -3.888678 -1.666420 -0.583818 23 1 0 -5.706388 0.029393 -0.528154 24 1 0 -5.214520 2.334283 0.239249 25 1 0 -2.918258 2.938508 0.941345 26 1 0 -1.128150 1.263948 0.881131 27 8 0 -1.614978 -2.515404 -0.279661 28 1 0 0.548784 -2.047466 0.767876 29 1 0 0.071257 -0.519168 1.499349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034786 0.2162248 0.2033032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.2642829239 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.17D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.65D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001012 -0.000032 -0.000012 Ang= -0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484488520 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0041 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 -0.000085772 -0.000079698 0.000098656 2 6 -0.000013327 0.000029088 -0.000092748 3 6 0.000021284 0.000009091 -0.000007187 4 6 0.000033689 -0.000001488 0.000020455 5 6 -0.000009035 0.000007027 -0.000024032 6 6 -0.000013963 0.000003117 -0.000018830 7 6 -0.000025305 -0.000009645 0.000011452 8 6 0.000014838 -0.000005508 0.000021965 9 1 0.000002172 0.000009622 -0.000006753 10 1 0.000009633 0.000005014 -0.000003737 11 1 0.000007918 -0.000001503 0.000007452 12 1 0.000002163 -0.000004832 0.000010838 13 1 -0.000012702 -0.000000638 -0.000000137 14 8 0.000009846 0.000010825 -0.000011916 15 6 0.000011039 -0.000111946 -0.000044618 16 6 0.000002588 0.000118329 0.000046019 17 6 0.000002482 -0.000056548 -0.000032999 18 6 -0.000001599 0.000024222 0.000016237 19 6 -0.000001595 0.000024944 0.000003426 20 6 0.000024080 -0.000004238 0.000010710 21 6 -0.000005129 -0.000027097 -0.000010131 22 1 -0.000003081 0.000008207 0.000001764 23 1 -0.000011527 -0.000002564 -0.000001524 24 1 -0.000000973 -0.000008389 -0.000008005 25 1 0.000005470 -0.000009926 -0.000006382 26 1 0.000001060 -0.000005443 0.000017120 27 8 -0.000000850 0.000026877 0.000004986 28 1 0.000023803 0.000038983 0.000000657 29 1 0.000012791 0.000014118 -0.000002737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118329 RMS 0.000030573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106466 RMS 0.000015212 Search for a local minimum. Step number 16 out of a maximum of 156 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 6 7 8 9 10 11 12 13 14 15 16 DE= -2.80D-07 DEPred=-1.66D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 6.17D-03 DXMaxT set to 1.73D+00 ITU= 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00303 0.00631 0.02204 0.02609 Eigenvalues --- 0.02717 0.02745 0.02757 0.02802 0.02812 Eigenvalues --- 0.02815 0.02821 0.02835 0.02838 0.02854 Eigenvalues --- 0.02856 0.02858 0.02859 0.02863 0.02870 Eigenvalues --- 0.02870 0.02874 0.03538 0.03639 0.04686 Eigenvalues --- 0.06028 0.09589 0.12142 0.15550 0.15931 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16023 0.16069 0.18866 0.21988 Eigenvalues --- 0.22000 0.22020 0.22030 0.23157 0.23491 Eigenvalues --- 0.24320 0.24773 0.25206 0.25746 0.27009 Eigenvalues --- 0.28517 0.30669 0.31587 0.32473 0.32826 Eigenvalues --- 0.33218 0.33223 0.33225 0.33242 0.33253 Eigenvalues --- 0.33255 0.33297 0.33507 0.35494 0.40320 Eigenvalues --- 0.44379 0.50162 0.50271 0.50364 0.50469 Eigenvalues --- 0.53412 0.54779 0.55796 0.56308 0.56487 Eigenvalues --- 0.56600 0.56897 0.56934 0.59331 0.98840 Eigenvalues --- 1.02858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.49322429D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50793 -0.50597 -0.00196 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077630 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89008 -0.00011 -0.00015 -0.00025 -0.00040 2.88968 R2 2.88375 -0.00002 0.00004 -0.00004 -0.00001 2.88375 R3 2.06365 0.00004 -0.00002 0.00009 0.00008 2.06373 R4 2.06677 0.00000 0.00004 0.00001 0.00005 2.06683 R5 2.83078 0.00003 -0.00000 0.00006 0.00005 2.83083 R6 2.29279 -0.00002 0.00002 0.00000 0.00002 2.29282 R7 2.64504 0.00001 0.00002 0.00001 0.00003 2.64507 R8 2.64249 0.00000 0.00001 -0.00000 0.00001 2.64250 R9 2.61977 -0.00002 0.00000 -0.00003 -0.00003 2.61975 R10 2.04519 0.00001 -0.00000 0.00002 0.00002 2.04521 R11 2.63348 -0.00001 0.00002 -0.00001 0.00000 2.63348 R12 2.04726 0.00001 -0.00000 0.00002 0.00001 2.04728 R13 2.62805 -0.00001 0.00000 -0.00002 -0.00002 2.62803 R14 2.04769 0.00001 -0.00000 0.00002 0.00001 2.04770 R15 2.62703 -0.00001 0.00002 -0.00002 -0.00000 2.62703 R16 2.04702 0.00001 -0.00001 0.00002 0.00001 2.04704 R17 2.04525 0.00001 -0.00001 0.00003 0.00002 2.04527 R18 2.82275 -0.00007 -0.00011 -0.00013 -0.00024 2.82251 R19 2.29508 0.00002 0.00004 0.00002 0.00007 2.29515 R20 2.64105 0.00005 0.00002 0.00006 0.00008 2.64113 R21 2.64487 0.00001 0.00000 0.00001 0.00001 2.64488 R22 2.62632 -0.00002 0.00000 -0.00004 -0.00003 2.62629 R23 2.04501 0.00001 -0.00001 0.00002 0.00001 2.04502 R24 2.62790 -0.00000 0.00001 -0.00000 0.00001 2.62791 R25 2.04710 0.00001 -0.00001 0.00002 0.00001 2.04711 R26 2.63361 -0.00002 0.00001 -0.00003 -0.00002 2.63359 R27 2.04784 0.00001 -0.00000 0.00002 0.00001 2.04785 R28 2.61932 -0.00001 0.00001 -0.00002 -0.00001 2.61931 R29 2.04738 0.00001 -0.00001 0.00002 0.00001 2.04739 R30 2.04509 0.00001 -0.00000 0.00001 0.00001 2.04510 A1 1.97538 0.00002 0.00024 0.00009 0.00033 1.97572 A2 1.89801 -0.00001 0.00016 -0.00007 0.00009 1.89810 A3 1.90710 -0.00000 -0.00009 0.00006 -0.00003 1.90707 A4 1.86286 -0.00000 -0.00012 0.00001 -0.00011 1.86274 A5 1.94410 -0.00000 -0.00010 0.00003 -0.00007 1.94403 A6 1.87262 -0.00001 -0.00009 -0.00015 -0.00024 1.87238 A7 2.06249 0.00001 -0.00001 -0.00001 -0.00001 2.06247 A8 2.10832 -0.00001 0.00004 -0.00001 0.00003 2.10836 A9 2.11236 0.00001 -0.00003 0.00001 -0.00002 2.11234 A10 2.06063 -0.00001 -0.00003 -0.00001 -0.00004 2.06059 A11 2.14408 0.00002 0.00004 0.00003 0.00007 2.14414 A12 2.07848 -0.00001 -0.00001 -0.00002 -0.00002 2.07845 A13 2.10242 0.00001 0.00001 0.00001 0.00002 2.10244 A14 2.06634 -0.00001 -0.00003 -0.00003 -0.00005 2.06629 A15 2.11443 0.00000 0.00002 0.00002 0.00003 2.11446 A16 2.09521 -0.00000 -0.00000 -0.00000 -0.00001 2.09520 A17 2.09306 0.00000 0.00000 0.00001 0.00002 2.09308 A18 2.09491 -0.00000 0.00000 -0.00001 -0.00001 2.09490 A19 2.09407 0.00000 0.00000 -0.00000 0.00000 2.09407 A20 2.09518 -0.00000 -0.00001 -0.00000 -0.00001 2.09517 A21 2.09393 0.00000 0.00001 0.00000 0.00001 2.09394 A22 2.09458 0.00001 0.00000 0.00001 0.00002 2.09460 A23 2.09667 -0.00000 0.00001 -0.00000 0.00000 2.09667 A24 2.09193 -0.00000 -0.00001 -0.00001 -0.00002 2.09191 A25 2.10162 -0.00000 -0.00000 -0.00000 -0.00000 2.10162 A26 2.10384 0.00000 -0.00001 0.00001 0.00001 2.10385 A27 2.07771 -0.00000 0.00001 -0.00001 -0.00000 2.07771 A28 2.09182 0.00005 0.00009 0.00008 0.00017 2.09199 A29 2.07552 -0.00004 -0.00007 -0.00010 -0.00016 2.07536 A30 2.11551 -0.00001 -0.00002 0.00002 -0.00001 2.11550 A31 2.14392 0.00003 -0.00002 0.00003 0.00001 2.14393 A32 2.06202 -0.00001 0.00001 0.00001 0.00002 2.06204 A33 2.07725 -0.00002 0.00001 -0.00004 -0.00003 2.07721 A34 2.10292 0.00000 0.00000 0.00001 0.00001 2.10294 A35 2.10534 0.00000 -0.00003 -0.00001 -0.00003 2.10531 A36 2.07486 -0.00000 0.00003 -0.00000 0.00002 2.07488 A37 2.09433 0.00000 -0.00001 0.00000 -0.00001 2.09432 A38 2.09212 0.00000 0.00001 0.00002 0.00003 2.09215 A39 2.09673 -0.00001 -0.00000 -0.00002 -0.00002 2.09671 A40 2.09364 0.00001 0.00001 0.00000 0.00001 2.09365 A41 2.09415 -0.00000 0.00000 -0.00001 -0.00000 2.09414 A42 2.09540 -0.00000 -0.00001 0.00000 -0.00001 2.09539 A43 2.09495 0.00001 -0.00000 0.00001 0.00000 2.09496 A44 2.09487 -0.00000 -0.00000 -0.00001 -0.00001 2.09486 A45 2.09337 -0.00000 0.00000 -0.00000 0.00000 2.09337 A46 2.10327 0.00001 -0.00001 0.00002 0.00001 2.10329 A47 2.06557 -0.00001 -0.00000 -0.00002 -0.00003 2.06554 A48 2.11434 -0.00000 0.00001 0.00000 0.00002 2.11436 D1 -3.09481 0.00000 0.00017 -0.00006 0.00011 -3.09470 D2 0.04101 0.00000 0.00026 -0.00009 0.00018 0.04119 D3 -1.02779 0.00001 0.00027 -0.00004 0.00024 -1.02755 D4 2.10803 0.00001 0.00036 -0.00006 0.00030 2.10833 D5 1.01112 -0.00001 0.00020 -0.00021 -0.00002 1.01111 D6 -2.13624 -0.00001 0.00029 -0.00024 0.00005 -2.13619 D7 -1.38872 -0.00000 0.00074 0.00000 0.00074 -1.38798 D8 1.78030 -0.00000 0.00084 -0.00001 0.00083 1.78114 D9 2.80716 -0.00000 0.00048 0.00002 0.00051 2.80767 D10 -0.30700 -0.00000 0.00058 0.00001 0.00060 -0.30640 D11 0.76834 0.00001 0.00072 0.00018 0.00089 0.76923 D12 -2.34582 0.00001 0.00082 0.00017 0.00099 -2.34483 D13 3.14123 0.00001 0.00073 0.00009 0.00082 -3.14113 D14 -0.00085 0.00001 0.00062 0.00011 0.00072 -0.00013 D15 0.00542 0.00001 0.00063 0.00012 0.00076 0.00618 D16 -3.13666 0.00001 0.00052 0.00013 0.00066 -3.13600 D17 3.14053 -0.00000 -0.00011 -0.00003 -0.00014 3.14039 D18 -0.00291 -0.00000 -0.00012 -0.00003 -0.00015 -0.00306 D19 -0.00059 -0.00000 -0.00001 -0.00004 -0.00005 -0.00064 D20 3.13915 -0.00000 -0.00001 -0.00004 -0.00006 3.13909 D21 -3.14050 0.00000 0.00008 0.00002 0.00010 -3.14039 D22 0.00508 0.00000 0.00012 0.00007 0.00019 0.00527 D23 0.00060 0.00000 -0.00003 0.00003 0.00000 0.00060 D24 -3.13701 0.00000 0.00000 0.00009 0.00009 -3.13692 D25 0.00001 0.00000 0.00002 0.00002 0.00004 0.00005 D26 3.14063 0.00000 0.00004 0.00003 0.00007 3.14070 D27 -3.13968 0.00000 0.00003 0.00002 0.00005 -3.13963 D28 0.00094 0.00000 0.00005 0.00003 0.00008 0.00102 D29 0.00057 0.00000 -0.00000 0.00002 0.00002 0.00059 D30 3.14074 0.00000 -0.00002 0.00002 0.00001 3.14074 D31 -3.14005 0.00000 -0.00002 0.00001 -0.00001 -3.14006 D32 0.00011 -0.00000 -0.00003 0.00001 -0.00002 0.00009 D33 -0.00056 -0.00000 -0.00003 -0.00003 -0.00006 -0.00062 D34 3.13932 -0.00000 -0.00002 -0.00003 -0.00005 3.13927 D35 -3.14072 -0.00000 -0.00002 -0.00003 -0.00005 -3.14077 D36 -0.00085 -0.00000 -0.00001 -0.00003 -0.00004 -0.00089 D37 -0.00003 0.00000 0.00004 0.00001 0.00005 0.00002 D38 3.13764 -0.00000 0.00001 -0.00005 -0.00004 3.13760 D39 -3.13991 0.00000 0.00004 0.00000 0.00004 -3.13987 D40 -0.00224 -0.00000 0.00001 -0.00005 -0.00005 -0.00228 D41 0.02868 -0.00000 -0.00109 0.00014 -0.00095 0.02773 D42 -3.10985 0.00000 -0.00089 0.00022 -0.00068 -3.11053 D43 -3.14099 -0.00000 -0.00119 0.00014 -0.00105 3.14114 D44 0.00367 0.00000 -0.00100 0.00022 -0.00078 0.00289 D45 -3.13711 0.00001 0.00027 0.00014 0.00041 -3.13670 D46 0.01647 0.00001 0.00034 0.00022 0.00057 0.01704 D47 0.00139 0.00000 0.00008 0.00005 0.00013 0.00153 D48 -3.12822 0.00001 0.00015 0.00014 0.00029 -3.12793 D49 3.13651 -0.00000 -0.00018 -0.00012 -0.00030 3.13621 D50 -0.00747 -0.00000 -0.00016 -0.00011 -0.00027 -0.00774 D51 -0.00214 -0.00000 0.00001 -0.00004 -0.00003 -0.00217 D52 3.13707 -0.00000 0.00003 -0.00003 -0.00000 3.13706 D53 0.00060 -0.00000 -0.00008 -0.00000 -0.00009 0.00051 D54 -3.13704 -0.00000 -0.00009 -0.00007 -0.00016 -3.13719 D55 3.13042 -0.00000 -0.00015 -0.00009 -0.00024 3.13017 D56 -0.00722 -0.00001 -0.00016 -0.00016 -0.00031 -0.00753 D57 -0.00188 -0.00000 0.00000 -0.00006 -0.00006 -0.00193 D58 -3.14118 -0.00000 0.00003 -0.00006 -0.00004 -3.14122 D59 3.13575 -0.00000 0.00001 0.00001 0.00001 3.13576 D60 -0.00355 0.00000 0.00003 0.00000 0.00003 -0.00352 D61 0.00114 0.00000 0.00008 0.00008 0.00016 0.00130 D62 -3.13872 0.00000 0.00006 0.00009 0.00015 -3.13857 D63 3.14044 0.00000 0.00006 0.00008 0.00014 3.14057 D64 0.00058 0.00000 0.00004 0.00009 0.00013 0.00071 D65 0.00088 -0.00000 -0.00009 -0.00002 -0.00011 0.00077 D66 -3.13825 -0.00000 -0.00011 -0.00003 -0.00014 -3.13839 D67 3.14074 -0.00000 -0.00007 -0.00004 -0.00010 3.14064 D68 0.00161 -0.00000 -0.00009 -0.00004 -0.00013 0.00147 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003179 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-7.466150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205750 0.381699 -0.283667 2 6 0 0.050106 -0.144285 1.143717 3 6 0 1.243848 -0.100522 2.047655 4 6 0 1.099000 -0.583075 3.353548 5 6 0 2.171705 -0.567484 4.231569 6 6 0 3.405397 -0.069140 3.817185 7 6 0 3.560462 0.413539 2.522191 8 6 0 2.485332 0.398254 1.641047 9 1 0 2.622484 0.781184 0.638077 10 1 0 4.517765 0.803446 2.198206 11 1 0 4.243636 -0.056236 4.503751 12 1 0 2.049659 -0.942379 5.240655 13 1 0 0.132630 -0.964327 3.657031 14 8 0 -1.013605 -0.579066 1.533071 15 6 0 -1.093469 0.344023 -1.083246 16 6 0 -1.556948 -0.940159 -1.688993 17 6 0 -0.865398 -2.144679 -1.533280 18 6 0 -1.338122 -3.310603 -2.123728 19 6 0 -2.507028 -3.284113 -2.876591 20 6 0 -3.204889 -2.088429 -3.036460 21 6 0 -2.733559 -0.925937 -2.446817 22 1 0 -3.262625 0.011715 -2.556792 23 1 0 -4.117210 -2.067078 -3.620448 24 1 0 -2.875672 -4.193412 -3.336628 25 1 0 -0.796333 -4.239534 -1.993123 26 1 0 0.040190 -2.188035 -0.942395 27 8 0 -1.717712 1.374298 -1.238035 28 1 0 0.518022 1.427286 -0.240453 29 1 0 1.000947 -0.174248 -0.788448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529154 0.000000 3 C 2.597161 1.498012 0.000000 4 C 3.867560 2.485170 1.399713 0.000000 5 C 5.015305 3.770293 2.418358 1.386311 0.000000 6 C 5.220918 4.290811 2.793656 2.408019 1.393577 7 C 4.373551 3.812343 2.419947 2.782659 2.411022 8 C 2.983503 2.544015 1.398353 2.411967 2.782412 9 H 2.617213 2.780161 2.159850 3.399410 3.864621 10 H 4.993099 4.687230 3.399759 3.865904 3.393820 11 H 6.278191 5.374317 3.877254 3.389581 2.151362 12 H 5.972547 4.628182 3.399015 2.143367 1.083372 13 H 4.164881 2.645000 2.138002 1.082278 2.155320 14 O 2.389652 1.213305 2.364295 2.788772 4.174712 15 C 1.526014 2.550603 3.932329 5.035035 6.303925 16 C 2.613304 3.352653 4.744680 5.710411 7.006768 17 C 3.015208 3.464973 4.631478 5.493501 6.704105 18 C 4.404822 4.756988 5.862731 6.586313 7.761017 19 C 5.246008 5.706166 6.960784 7.688542 8.932892 20 C 5.031089 5.643453 7.042106 7.849953 9.167621 21 C 3.876683 4.609957 6.058164 6.960625 8.294031 22 H 4.163366 4.969134 6.443744 7.369510 8.714888 23 H 5.984865 6.615204 8.045848 8.834463 10.171205 24 H 6.304552 6.710372 7.919135 8.578520 9.792904 25 H 5.028141 5.227551 6.133648 6.748990 7.812809 26 H 2.657981 2.920424 3.840169 4.706602 5.825757 27 O 2.365540 3.332269 4.662799 5.731301 6.986748 28 H 1.092077 2.145858 2.845427 4.158837 5.168438 29 H 1.093718 2.153662 2.847439 4.163278 5.169707 6 7 8 9 10 6 C 0.000000 7 C 1.390696 0.000000 8 C 2.408434 1.390163 0.000000 9 H 3.382711 2.136551 1.082310 0.000000 10 H 2.149387 1.083247 2.146018 2.454912 0.000000 11 H 1.083598 2.148022 3.390173 4.274675 2.475831 12 H 2.151008 3.392799 3.865784 4.947982 4.289050 13 H 3.396764 3.864765 3.384675 4.284888 4.947989 14 O 5.000477 4.783901 3.634470 3.984022 5.740191 15 C 6.665188 5.887536 4.498059 4.118540 6.516514 16 C 7.463346 6.764204 5.405603 5.083889 7.419745 17 C 7.153672 6.525302 5.269749 5.043886 7.182888 18 C 8.264533 7.710377 6.522879 6.329035 8.360378 19 C 9.492074 8.923783 7.674148 7.429093 9.581724 20 C 9.733748 9.106504 7.774399 7.462920 9.767500 21 C 8.812412 8.130187 6.760247 6.412334 8.783434 22 H 9.224784 8.515401 7.128133 6.740459 9.152668 23 H 10.765675 10.140618 8.795156 8.465879 10.800900 24 H 10.374897 9.847516 8.637188 8.412764 10.500757 25 H 8.294962 7.811582 6.744301 6.619602 8.440292 26 H 6.202253 5.582460 4.397930 4.240565 6.233861 27 O 7.340641 6.551449 5.187230 4.765384 7.142465 28 H 5.200062 4.232768 2.910199 2.370237 4.725905 29 H 5.196564 4.225747 2.904066 2.361610 4.716354 11 12 13 14 15 11 H 0.000000 12 H 2.478268 0.000000 13 H 4.294407 2.486633 0.000000 14 O 6.061095 4.823044 2.444071 0.000000 15 C 7.736889 7.178148 5.068069 2.775534 0.000000 16 C 8.531013 7.812019 5.606713 3.287447 1.493608 17 C 8.179827 7.471899 5.415590 3.446102 2.539327 18 C 9.255831 8.445098 6.409781 4.575892 3.807722 19 C 10.510001 9.598791 7.418721 5.384488 4.286911 20 C 10.791901 9.870883 7.563429 5.287771 3.766956 21 C 9.886761 9.054097 6.743402 4.349491 2.482341 22 H 10.305332 9.483187 7.147868 4.704689 2.643294 23 H 11.830040 10.854233 8.499347 6.197202 4.625344 24 H 11.369799 10.411430 8.269712 6.343876 5.370502 25 H 9.225543 8.443840 6.596529 5.087266 4.682431 26 H 7.202364 6.619647 4.760328 3.134836 2.777830 27 O 8.399537 7.844329 5.731894 3.462720 1.214539 28 H 6.211965 6.164719 4.588978 3.084917 2.116757 29 H 6.207763 6.167649 4.597877 3.100282 2.177635 16 17 18 19 20 16 C 0.000000 17 C 1.397625 0.000000 18 C 2.419893 1.389775 0.000000 19 C 2.794129 2.407850 1.390628 0.000000 20 C 2.418657 2.781354 2.410728 1.393638 0.000000 21 C 1.399612 2.410375 2.781773 2.407699 1.386080 22 H 2.137399 3.382944 3.863813 3.396421 2.154999 23 H 3.399324 3.864786 3.392618 2.151089 1.083434 24 H 3.877807 3.389775 2.148148 1.083678 2.151612 25 H 3.399544 2.145843 1.083285 2.149377 3.393662 26 H 2.159965 1.082180 2.134350 3.380949 3.863362 27 O 2.363455 3.632741 4.782973 5.000867 4.175704 28 H 3.465338 4.042794 5.425825 6.188491 5.834207 29 H 2.817878 2.814360 4.134119 5.132007 5.138746 21 22 23 24 25 21 C 0.000000 22 H 1.082219 0.000000 23 H 2.143386 2.486576 0.000000 24 H 3.389447 4.294295 2.478561 0.000000 25 H 3.865049 4.947063 4.289053 2.476042 0.000000 26 H 3.398508 4.284129 4.946774 4.272720 2.452029 27 O 2.790015 2.445917 4.824578 6.061712 5.738833 28 H 4.580227 4.654306 6.717166 7.259180 6.075543 29 H 4.154728 4.619489 6.148054 6.138003 4.605216 26 27 28 29 26 H 0.000000 27 O 3.983445 0.000000 28 H 3.713703 2.448772 0.000000 29 H 2.236536 3.160891 1.760234 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071161 -1.087122 0.563388 2 6 0 0.898640 -0.337103 -0.481151 3 6 0 2.331113 -0.034345 -0.164295 4 6 0 3.086292 0.652767 -1.121779 5 6 0 4.416289 0.959970 -0.879720 6 6 0 5.011315 0.584766 0.323286 7 6 0 4.270667 -0.098932 1.281425 8 6 0 2.936906 -0.407370 1.039557 9 1 0 2.376241 -0.943171 1.794519 10 1 0 4.731354 -0.393643 2.216485 11 1 0 6.051118 0.824206 0.512136 12 1 0 4.992936 1.491356 -1.627250 13 1 0 2.606817 0.933941 -2.050418 14 8 0 0.407997 -0.002747 -1.539255 15 6 0 -1.349886 -1.392432 0.098491 16 6 0 -2.394225 -0.325820 0.149083 17 6 0 -2.127009 0.976676 0.579730 18 6 0 -3.137892 1.929832 0.612627 19 6 0 -4.426733 1.590327 0.215801 20 6 0 -4.703104 0.294704 -0.216875 21 6 0 -3.694512 -0.655476 -0.250284 22 1 0 -3.888377 -1.665940 -0.585806 23 1 0 -5.706212 0.029731 -0.528953 24 1 0 -5.214765 2.333778 0.241187 25 1 0 -2.918706 2.937526 0.944315 26 1 0 -1.128311 1.263283 0.882341 27 8 0 -1.615095 -2.515392 -0.280628 28 1 0 0.548913 -2.048053 0.765866 29 1 0 0.071635 -0.520550 1.498917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2035457 0.2162259 0.2032930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.2643157623 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.17D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.64D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000512 -0.000014 -0.000010 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484488638 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0041 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 -0.000031068 -0.000037759 0.000010185 2 6 -0.000021506 0.000011898 -0.000030154 3 6 0.000020078 -0.000002606 0.000007317 4 6 0.000017863 0.000003177 0.000003894 5 6 -0.000002116 0.000004772 -0.000015408 6 6 -0.000010717 0.000001691 -0.000009627 7 6 -0.000016269 -0.000005020 0.000004686 8 6 0.000003017 -0.000003119 0.000014711 9 1 0.000002735 0.000004429 -0.000002482 10 1 0.000005711 0.000002898 -0.000001365 11 1 0.000004694 -0.000000800 0.000003553 12 1 0.000001073 -0.000002100 0.000006221 13 1 -0.000005973 -0.000001808 0.000001293 14 8 0.000009526 0.000008742 -0.000008356 15 6 -0.000000371 -0.000032181 -0.000011591 16 6 0.000005736 0.000045124 0.000016568 17 6 -0.000008609 -0.000028823 -0.000013609 18 6 -0.000002708 0.000017268 0.000006884 19 6 -0.000001734 0.000015411 0.000002982 20 6 0.000016849 -0.000002261 0.000008103 21 6 -0.000001582 -0.000018527 -0.000007589 22 1 -0.000002337 0.000003629 0.000000412 23 1 -0.000006138 -0.000001006 -0.000001623 24 1 0.000000030 -0.000005080 -0.000004078 25 1 0.000003039 -0.000005710 -0.000001904 26 1 0.000005208 -0.000003100 0.000005351 27 8 0.000001240 0.000003519 0.000007699 28 1 0.000010920 0.000018826 0.000006678 29 1 0.000003411 0.000008516 0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045124 RMS 0.000012283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031959 RMS 0.000006582 Search for a local minimum. Step number 17 out of a maximum of 156 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.18D-07 DEPred=-7.47D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.29D-03 DXMaxT set to 1.73D+00 ITU= 0 0 1 1 0 0 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00306 0.00651 0.02048 0.02672 Eigenvalues --- 0.02703 0.02746 0.02759 0.02798 0.02812 Eigenvalues --- 0.02814 0.02816 0.02835 0.02838 0.02852 Eigenvalues --- 0.02854 0.02856 0.02858 0.02862 0.02864 Eigenvalues --- 0.02870 0.02872 0.03493 0.03643 0.04676 Eigenvalues --- 0.05957 0.09688 0.12174 0.15566 0.15920 Eigenvalues --- 0.15981 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16016 0.16074 0.19348 0.21990 Eigenvalues --- 0.22000 0.22018 0.22021 0.23197 0.23504 Eigenvalues --- 0.23946 0.24832 0.25178 0.25700 0.26890 Eigenvalues --- 0.28396 0.29769 0.31500 0.32276 0.32798 Eigenvalues --- 0.33218 0.33223 0.33225 0.33242 0.33253 Eigenvalues --- 0.33255 0.33295 0.33505 0.34424 0.36066 Eigenvalues --- 0.44439 0.48663 0.50272 0.50340 0.50441 Eigenvalues --- 0.53034 0.54182 0.55797 0.56284 0.56398 Eigenvalues --- 0.56620 0.56692 0.56923 0.56961 0.98780 Eigenvalues --- 1.01943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.74964661D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96488 0.03512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024290 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88968 -0.00003 0.00001 -0.00016 -0.00015 2.88953 R2 2.88375 -0.00001 0.00000 -0.00003 -0.00003 2.88372 R3 2.06373 0.00002 -0.00000 0.00006 0.00006 2.06379 R4 2.06683 -0.00000 -0.00000 0.00001 0.00000 2.06683 R5 2.83083 0.00002 -0.00000 0.00006 0.00006 2.83089 R6 2.29282 -0.00001 -0.00000 -0.00000 -0.00001 2.29281 R7 2.64507 -0.00000 -0.00000 0.00000 0.00000 2.64508 R8 2.64250 -0.00000 -0.00000 -0.00000 -0.00000 2.64250 R9 2.61975 -0.00001 0.00000 -0.00002 -0.00002 2.61973 R10 2.04521 0.00001 -0.00000 0.00002 0.00002 2.04523 R11 2.63348 -0.00001 -0.00000 -0.00001 -0.00001 2.63346 R12 2.04728 0.00001 -0.00000 0.00002 0.00002 2.04729 R13 2.62803 -0.00001 0.00000 -0.00002 -0.00002 2.62802 R14 2.04770 0.00001 -0.00000 0.00002 0.00001 2.04772 R15 2.62703 -0.00001 0.00000 -0.00002 -0.00001 2.62701 R16 2.04704 0.00001 -0.00000 0.00002 0.00002 2.04706 R17 2.04527 0.00000 -0.00000 0.00001 0.00001 2.04528 R18 2.82251 -0.00002 0.00001 -0.00010 -0.00009 2.82242 R19 2.29515 0.00000 -0.00000 0.00002 0.00001 2.29516 R20 2.64113 0.00002 -0.00000 0.00005 0.00004 2.64117 R21 2.64488 0.00000 -0.00000 0.00001 0.00001 2.64489 R22 2.62629 -0.00001 0.00000 -0.00003 -0.00003 2.62626 R23 2.04502 0.00001 -0.00000 0.00002 0.00002 2.04504 R24 2.62791 -0.00001 -0.00000 -0.00000 -0.00000 2.62790 R25 2.04711 0.00001 -0.00000 0.00002 0.00001 2.04713 R26 2.63359 -0.00001 0.00000 -0.00003 -0.00003 2.63357 R27 2.04785 0.00001 -0.00000 0.00002 0.00001 2.04787 R28 2.61931 -0.00001 0.00000 -0.00002 -0.00002 2.61930 R29 2.04739 0.00001 -0.00000 0.00002 0.00002 2.04741 R30 2.04510 0.00000 -0.00000 0.00001 0.00001 2.04511 A1 1.97572 -0.00001 -0.00001 0.00004 0.00003 1.97574 A2 1.89810 -0.00001 -0.00000 -0.00005 -0.00005 1.89805 A3 1.90707 0.00000 0.00000 0.00004 0.00004 1.90711 A4 1.86274 0.00001 0.00000 0.00000 0.00001 1.86275 A5 1.94403 0.00000 0.00000 0.00005 0.00006 1.94409 A6 1.87238 -0.00000 0.00001 -0.00010 -0.00009 1.87230 A7 2.06247 0.00001 0.00000 0.00004 0.00004 2.06251 A8 2.10836 -0.00001 -0.00000 -0.00002 -0.00002 2.10833 A9 2.11234 0.00000 0.00000 -0.00002 -0.00002 2.11232 A10 2.06059 -0.00001 0.00000 -0.00003 -0.00003 2.06056 A11 2.14414 0.00001 -0.00000 0.00005 0.00004 2.14419 A12 2.07845 -0.00001 0.00000 -0.00002 -0.00002 2.07844 A13 2.10244 0.00000 -0.00000 0.00001 0.00001 2.10245 A14 2.06629 -0.00000 0.00000 -0.00002 -0.00002 2.06627 A15 2.11446 -0.00000 -0.00000 0.00001 0.00001 2.11447 A16 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A17 2.09308 0.00000 -0.00000 0.00001 0.00001 2.09309 A18 2.09490 -0.00000 0.00000 -0.00001 -0.00001 2.09489 A19 2.09407 0.00000 -0.00000 -0.00000 -0.00000 2.09406 A20 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A21 2.09394 0.00000 -0.00000 0.00000 0.00000 2.09395 A22 2.09460 0.00000 -0.00000 0.00001 0.00001 2.09461 A23 2.09667 -0.00000 -0.00000 -0.00001 -0.00001 2.09667 A24 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A25 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10162 A26 2.10385 0.00000 -0.00000 0.00002 0.00002 2.10387 A27 2.07771 -0.00000 0.00000 -0.00002 -0.00002 2.07769 A28 2.09199 0.00002 -0.00001 0.00006 0.00005 2.09205 A29 2.07536 -0.00002 0.00001 -0.00007 -0.00006 2.07529 A30 2.11550 0.00000 0.00000 0.00001 0.00001 2.11551 A31 2.14393 0.00001 -0.00000 0.00003 0.00003 2.14396 A32 2.06204 -0.00000 -0.00000 0.00001 0.00001 2.06204 A33 2.07721 -0.00001 0.00000 -0.00004 -0.00004 2.07718 A34 2.10294 0.00000 -0.00000 0.00001 0.00001 2.10295 A35 2.10531 0.00000 0.00000 -0.00001 -0.00000 2.10530 A36 2.07488 -0.00000 -0.00000 -0.00000 -0.00000 2.07487 A37 2.09432 0.00000 0.00000 0.00001 0.00001 2.09433 A38 2.09215 0.00000 -0.00000 0.00001 0.00001 2.09216 A39 2.09671 -0.00000 0.00000 -0.00002 -0.00002 2.09669 A40 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A41 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A42 2.09539 0.00000 0.00000 0.00001 0.00001 2.09539 A43 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A44 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A45 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A46 2.10329 0.00000 -0.00000 0.00002 0.00002 2.10330 A47 2.06554 -0.00000 0.00000 -0.00002 -0.00002 2.06552 A48 2.11436 -0.00000 -0.00000 -0.00000 -0.00000 2.11436 D1 -3.09470 0.00000 -0.00000 0.00009 0.00009 -3.09461 D2 0.04119 0.00000 -0.00001 0.00009 0.00009 0.04128 D3 -1.02755 0.00000 -0.00001 0.00009 0.00008 -1.02747 D4 2.10833 0.00000 -0.00001 0.00009 0.00008 2.10841 D5 1.01111 -0.00000 0.00000 -0.00003 -0.00003 1.01107 D6 -2.13619 -0.00000 -0.00000 -0.00003 -0.00003 -2.13623 D7 -1.38798 -0.00000 -0.00003 -0.00009 -0.00011 -1.38810 D8 1.78114 -0.00000 -0.00003 -0.00009 -0.00012 1.78101 D9 2.80767 0.00000 -0.00002 -0.00005 -0.00007 2.80760 D10 -0.30640 0.00000 -0.00002 -0.00006 -0.00008 -0.30648 D11 0.76923 0.00000 -0.00003 0.00003 0.00000 0.76923 D12 -2.34483 0.00000 -0.00003 0.00003 -0.00001 -2.34484 D13 -3.14113 0.00000 -0.00003 0.00012 0.00009 -3.14104 D14 -0.00013 0.00000 -0.00003 0.00014 0.00011 -0.00001 D15 0.00618 0.00000 -0.00003 0.00012 0.00009 0.00627 D16 -3.13600 0.00000 -0.00002 0.00014 0.00012 -3.13589 D17 3.14039 0.00000 0.00000 -0.00001 -0.00001 3.14038 D18 -0.00306 0.00000 0.00001 -0.00001 -0.00001 -0.00307 D19 -0.00064 -0.00000 0.00000 -0.00003 -0.00003 -0.00067 D20 3.13909 -0.00000 0.00000 -0.00003 -0.00003 3.13906 D21 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D22 0.00527 0.00000 -0.00001 0.00004 0.00004 0.00530 D23 0.00060 0.00000 -0.00000 0.00002 0.00002 0.00063 D24 -3.13692 0.00000 -0.00000 0.00007 0.00006 -3.13686 D25 0.00005 0.00000 -0.00000 0.00001 0.00001 0.00006 D26 3.14070 0.00000 -0.00000 0.00002 0.00002 3.14071 D27 -3.13963 0.00000 -0.00000 0.00002 0.00001 -3.13962 D28 0.00102 0.00000 -0.00000 0.00002 0.00002 0.00103 D29 0.00059 0.00000 -0.00000 0.00001 0.00001 0.00060 D30 3.14074 0.00000 -0.00000 0.00002 0.00002 3.14076 D31 -3.14006 0.00000 0.00000 0.00001 0.00001 -3.14005 D32 0.00009 0.00000 0.00000 0.00001 0.00001 0.00011 D33 -0.00062 -0.00000 0.00000 -0.00002 -0.00002 -0.00064 D34 3.13927 -0.00000 0.00000 -0.00002 -0.00002 3.13925 D35 -3.14077 -0.00000 0.00000 -0.00003 -0.00003 -3.14080 D36 -0.00089 -0.00000 0.00000 -0.00003 -0.00002 -0.00091 D37 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00002 D38 3.13760 -0.00000 0.00000 -0.00004 -0.00004 3.13757 D39 -3.13987 0.00000 -0.00000 0.00000 0.00000 -3.13987 D40 -0.00228 -0.00000 0.00000 -0.00004 -0.00004 -0.00232 D41 0.02773 0.00000 0.00003 0.00021 0.00025 0.02797 D42 -3.11053 0.00000 0.00002 0.00025 0.00028 -3.11025 D43 3.14114 0.00000 0.00004 0.00021 0.00025 3.14140 D44 0.00289 0.00000 0.00003 0.00025 0.00028 0.00318 D45 -3.13670 0.00000 -0.00001 0.00008 0.00006 -3.13663 D46 0.01704 0.00000 -0.00002 0.00014 0.00012 0.01716 D47 0.00153 0.00000 -0.00000 0.00004 0.00003 0.00156 D48 -3.12793 0.00000 -0.00001 0.00010 0.00009 -3.12783 D49 3.13621 -0.00000 0.00001 -0.00007 -0.00006 3.13615 D50 -0.00774 -0.00000 0.00001 -0.00007 -0.00006 -0.00780 D51 -0.00217 -0.00000 0.00000 -0.00003 -0.00003 -0.00220 D52 3.13706 -0.00000 0.00000 -0.00003 -0.00003 3.13703 D53 0.00051 0.00000 0.00000 0.00000 0.00001 0.00052 D54 -3.13719 -0.00000 0.00001 -0.00005 -0.00004 -3.13723 D55 3.13017 -0.00000 0.00001 -0.00006 -0.00005 3.13012 D56 -0.00753 -0.00000 0.00001 -0.00011 -0.00010 -0.00763 D57 -0.00193 -0.00000 0.00000 -0.00005 -0.00005 -0.00198 D58 -3.14122 -0.00000 0.00000 -0.00005 -0.00005 -3.14127 D59 3.13576 0.00000 -0.00000 0.00000 0.00000 3.13576 D60 -0.00352 0.00000 -0.00000 -0.00000 -0.00001 -0.00353 D61 0.00130 0.00000 -0.00001 0.00005 0.00005 0.00134 D62 -3.13857 0.00000 -0.00001 0.00007 0.00006 -3.13851 D63 3.14057 0.00000 -0.00000 0.00006 0.00005 3.14063 D64 0.00071 0.00000 -0.00000 0.00007 0.00007 0.00077 D65 0.00077 -0.00000 0.00000 -0.00001 -0.00001 0.00077 D66 -3.13839 -0.00000 0.00000 -0.00001 -0.00001 -3.13840 D67 3.14064 -0.00000 0.00000 -0.00002 -0.00002 3.14062 D68 0.00147 -0.00000 0.00000 -0.00003 -0.00002 0.00145 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000782 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.263703D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 -DE/DX = 0.0 ! ! R2 R(1,15) 1.526 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.498 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2133 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3984 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3863 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0823 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3907 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4936 -DE/DX = 0.0 ! ! R19 R(15,27) 1.2145 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3976 -DE/DX = 0.0 ! ! R21 R(16,21) 1.3996 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3898 -DE/DX = 0.0 ! ! R23 R(17,26) 1.0822 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R25 R(18,25) 1.0833 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3936 -DE/DX = 0.0 ! ! R27 R(19,24) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3861 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0834 -DE/DX = 0.0 ! ! R30 R(21,22) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.2001 -DE/DX = 0.0 ! ! A2 A(2,1,28) 108.7534 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.267 -DE/DX = 0.0 ! ! A4 A(15,1,28) 106.7274 -DE/DX = 0.0 ! ! A5 A(15,1,29) 111.3848 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.2797 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1711 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.7999 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0282 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.063 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.8504 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0865 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4607 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.3894 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.1498 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0463 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9247 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.029 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9811 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0446 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9742 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0115 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1305 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8579 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4137 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5417 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.0442 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.8623 -DE/DX = 0.0 ! ! A29 A(1,15,27) 118.9092 -DE/DX = 0.0 ! ! A30 A(16,15,27) 121.2092 -DE/DX = 0.0 ! ! A31 A(15,16,17) 122.838 -DE/DX = 0.0 ! ! A32 A(15,16,21) 118.1461 -DE/DX = 0.0 ! ! A33 A(17,16,21) 119.0156 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.4894 -DE/DX = 0.0 ! ! A35 A(16,17,26) 120.6253 -DE/DX = 0.0 ! ! A36 A(18,17,26) 118.8817 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.9959 -DE/DX = 0.0 ! ! A38 A(17,18,25) 119.8713 -DE/DX = 0.0 ! ! A39 A(19,18,25) 120.1324 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.9574 -DE/DX = 0.0 ! ! A41 A(18,19,24) 119.9856 -DE/DX = 0.0 ! ! A42 A(20,19,24) 120.0569 -DE/DX = 0.0 ! ! A43 A(19,20,21) 120.0321 -DE/DX = 0.0 ! ! A44 A(19,20,23) 120.0266 -DE/DX = 0.0 ! ! A45 A(21,20,23) 119.9412 -DE/DX = 0.0 ! ! A46 A(16,21,20) 120.5094 -DE/DX = 0.0 ! ! A47 A(16,21,22) 118.3467 -DE/DX = 0.0 ! ! A48 A(20,21,22) 121.1437 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -177.313 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 2.3601 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -58.8744 -DE/DX = 0.0 ! ! D4 D(28,1,2,14) 120.7987 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 57.9322 -DE/DX = 0.0 ! ! D6 D(29,1,2,14) -122.3947 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -79.5256 -DE/DX = 0.0 ! ! D8 D(2,1,15,27) 102.0515 -DE/DX = 0.0 ! ! D9 D(28,1,15,16) 160.8676 -DE/DX = 0.0 ! ! D10 D(28,1,15,27) -17.5553 -DE/DX = 0.0 ! ! D11 D(29,1,15,16) 44.0738 -DE/DX = 0.0 ! ! D12 D(29,1,15,27) -134.349 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.9736 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -0.0073 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 0.3541 -DE/DX = 0.0 ! ! D16 D(14,2,3,8) -179.6796 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9311 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -0.1756 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.0364 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) 179.8569 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.9314 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.3017 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0346 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.7324 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0026 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) 179.9486 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) -179.8877 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) 0.0583 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0336 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9512 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) -179.9124 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) 0.0052 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.0354 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.8667 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.9531 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.051 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.0011 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) 179.7715 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) -179.9013 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.1309 -DE/DX = 0.0 ! ! D41 D(1,15,16,17) 1.5885 -DE/DX = 0.0 ! ! D42 D(1,15,16,21) -178.22 -DE/DX = 0.0 ! ! D43 D(27,15,16,17) 179.9743 -DE/DX = 0.0 ! ! D44 D(27,15,16,21) 0.1658 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) -179.7195 -DE/DX = 0.0 ! ! D46 D(15,16,17,26) 0.9761 -DE/DX = 0.0 ! ! D47 D(21,16,17,18) 0.0874 -DE/DX = 0.0 ! ! D48 D(21,16,17,26) -179.2169 -DE/DX = 0.0 ! ! D49 D(15,16,21,20) 179.6917 -DE/DX = 0.0 ! ! D50 D(15,16,21,22) -0.4435 -DE/DX = 0.0 ! ! D51 D(17,16,21,20) -0.1243 -DE/DX = 0.0 ! ! D52 D(17,16,21,22) 179.7405 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 0.0294 -DE/DX = 0.0 ! ! D54 D(16,17,18,25) -179.748 -DE/DX = 0.0 ! ! D55 D(26,17,18,19) 179.3457 -DE/DX = 0.0 ! ! D56 D(26,17,18,25) -0.4316 -DE/DX = 0.0 ! ! D57 D(17,18,19,20) -0.1108 -DE/DX = 0.0 ! ! D58 D(17,18,19,24) -179.9784 -DE/DX = 0.0 ! ! D59 D(25,18,19,20) 179.6659 -DE/DX = 0.0 ! ! D60 D(25,18,19,24) -0.2016 -DE/DX = 0.0 ! ! D61 D(18,19,20,21) 0.0742 -DE/DX = 0.0 ! ! D62 D(18,19,20,23) -179.827 -DE/DX = 0.0 ! ! D63 D(24,19,20,21) 179.9417 -DE/DX = 0.0 ! ! D64 D(24,19,20,23) 0.0405 -DE/DX = 0.0 ! ! D65 D(19,20,21,16) 0.0442 -DE/DX = 0.0 ! ! D66 D(19,20,21,22) -179.8168 -DE/DX = 0.0 ! ! D67 D(23,20,21,16) 179.9455 -DE/DX = 0.0 ! ! D68 D(23,20,21,22) 0.0845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205750 0.381699 -0.283667 2 6 0 0.050106 -0.144285 1.143717 3 6 0 1.243848 -0.100522 2.047655 4 6 0 1.099000 -0.583075 3.353548 5 6 0 2.171705 -0.567484 4.231569 6 6 0 3.405397 -0.069140 3.817185 7 6 0 3.560462 0.413539 2.522191 8 6 0 2.485332 0.398254 1.641047 9 1 0 2.622484 0.781184 0.638077 10 1 0 4.517765 0.803446 2.198206 11 1 0 4.243636 -0.056236 4.503751 12 1 0 2.049659 -0.942379 5.240655 13 1 0 0.132630 -0.964327 3.657031 14 8 0 -1.013605 -0.579066 1.533071 15 6 0 -1.093469 0.344023 -1.083246 16 6 0 -1.556948 -0.940159 -1.688993 17 6 0 -0.865398 -2.144679 -1.533280 18 6 0 -1.338122 -3.310603 -2.123728 19 6 0 -2.507028 -3.284113 -2.876591 20 6 0 -3.204889 -2.088429 -3.036460 21 6 0 -2.733559 -0.925937 -2.446817 22 1 0 -3.262625 0.011715 -2.556792 23 1 0 -4.117210 -2.067078 -3.620448 24 1 0 -2.875672 -4.193412 -3.336628 25 1 0 -0.796333 -4.239534 -1.993123 26 1 0 0.040190 -2.188035 -0.942395 27 8 0 -1.717712 1.374298 -1.238035 28 1 0 0.518022 1.427286 -0.240453 29 1 0 1.000947 -0.174248 -0.788448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529154 0.000000 3 C 2.597161 1.498012 0.000000 4 C 3.867560 2.485170 1.399713 0.000000 5 C 5.015305 3.770293 2.418358 1.386311 0.000000 6 C 5.220918 4.290811 2.793656 2.408019 1.393577 7 C 4.373551 3.812343 2.419947 2.782659 2.411022 8 C 2.983503 2.544015 1.398353 2.411967 2.782412 9 H 2.617213 2.780161 2.159850 3.399410 3.864621 10 H 4.993099 4.687230 3.399759 3.865904 3.393820 11 H 6.278191 5.374317 3.877254 3.389581 2.151362 12 H 5.972547 4.628182 3.399015 2.143367 1.083372 13 H 4.164881 2.645000 2.138002 1.082278 2.155320 14 O 2.389652 1.213305 2.364295 2.788772 4.174712 15 C 1.526014 2.550603 3.932329 5.035035 6.303925 16 C 2.613304 3.352653 4.744680 5.710411 7.006768 17 C 3.015208 3.464973 4.631478 5.493501 6.704105 18 C 4.404822 4.756988 5.862731 6.586313 7.761017 19 C 5.246008 5.706166 6.960784 7.688542 8.932892 20 C 5.031089 5.643453 7.042106 7.849953 9.167621 21 C 3.876683 4.609957 6.058164 6.960625 8.294031 22 H 4.163366 4.969134 6.443744 7.369510 8.714888 23 H 5.984865 6.615204 8.045848 8.834463 10.171205 24 H 6.304552 6.710372 7.919135 8.578520 9.792904 25 H 5.028141 5.227551 6.133648 6.748990 7.812809 26 H 2.657981 2.920424 3.840169 4.706602 5.825757 27 O 2.365540 3.332269 4.662799 5.731301 6.986748 28 H 1.092077 2.145858 2.845427 4.158837 5.168438 29 H 1.093718 2.153662 2.847439 4.163278 5.169707 6 7 8 9 10 6 C 0.000000 7 C 1.390696 0.000000 8 C 2.408434 1.390163 0.000000 9 H 3.382711 2.136551 1.082310 0.000000 10 H 2.149387 1.083247 2.146018 2.454912 0.000000 11 H 1.083598 2.148022 3.390173 4.274675 2.475831 12 H 2.151008 3.392799 3.865784 4.947982 4.289050 13 H 3.396764 3.864765 3.384675 4.284888 4.947989 14 O 5.000477 4.783901 3.634470 3.984022 5.740191 15 C 6.665188 5.887536 4.498059 4.118540 6.516514 16 C 7.463346 6.764204 5.405603 5.083889 7.419745 17 C 7.153672 6.525302 5.269749 5.043886 7.182888 18 C 8.264533 7.710377 6.522879 6.329035 8.360378 19 C 9.492074 8.923783 7.674148 7.429093 9.581724 20 C 9.733748 9.106504 7.774399 7.462920 9.767500 21 C 8.812412 8.130187 6.760247 6.412334 8.783434 22 H 9.224784 8.515401 7.128133 6.740459 9.152668 23 H 10.765675 10.140618 8.795156 8.465879 10.800900 24 H 10.374897 9.847516 8.637188 8.412764 10.500757 25 H 8.294962 7.811582 6.744301 6.619602 8.440292 26 H 6.202253 5.582460 4.397930 4.240565 6.233861 27 O 7.340641 6.551449 5.187230 4.765384 7.142465 28 H 5.200062 4.232768 2.910199 2.370237 4.725905 29 H 5.196564 4.225747 2.904066 2.361610 4.716354 11 12 13 14 15 11 H 0.000000 12 H 2.478268 0.000000 13 H 4.294407 2.486633 0.000000 14 O 6.061095 4.823044 2.444071 0.000000 15 C 7.736889 7.178148 5.068069 2.775534 0.000000 16 C 8.531013 7.812019 5.606713 3.287447 1.493608 17 C 8.179827 7.471899 5.415590 3.446102 2.539327 18 C 9.255831 8.445098 6.409781 4.575892 3.807722 19 C 10.510001 9.598791 7.418721 5.384488 4.286911 20 C 10.791901 9.870883 7.563429 5.287771 3.766956 21 C 9.886761 9.054097 6.743402 4.349491 2.482341 22 H 10.305332 9.483187 7.147868 4.704689 2.643294 23 H 11.830040 10.854233 8.499347 6.197202 4.625344 24 H 11.369799 10.411430 8.269712 6.343876 5.370502 25 H 9.225543 8.443840 6.596529 5.087266 4.682431 26 H 7.202364 6.619647 4.760328 3.134836 2.777830 27 O 8.399537 7.844329 5.731894 3.462720 1.214539 28 H 6.211965 6.164719 4.588978 3.084917 2.116757 29 H 6.207763 6.167649 4.597877 3.100282 2.177635 16 17 18 19 20 16 C 0.000000 17 C 1.397625 0.000000 18 C 2.419893 1.389775 0.000000 19 C 2.794129 2.407850 1.390628 0.000000 20 C 2.418657 2.781354 2.410728 1.393638 0.000000 21 C 1.399612 2.410375 2.781773 2.407699 1.386080 22 H 2.137399 3.382944 3.863813 3.396421 2.154999 23 H 3.399324 3.864786 3.392618 2.151089 1.083434 24 H 3.877807 3.389775 2.148148 1.083678 2.151612 25 H 3.399544 2.145843 1.083285 2.149377 3.393662 26 H 2.159965 1.082180 2.134350 3.380949 3.863362 27 O 2.363455 3.632741 4.782973 5.000867 4.175704 28 H 3.465338 4.042794 5.425825 6.188491 5.834207 29 H 2.817878 2.814360 4.134119 5.132007 5.138746 21 22 23 24 25 21 C 0.000000 22 H 1.082219 0.000000 23 H 2.143386 2.486576 0.000000 24 H 3.389447 4.294295 2.478561 0.000000 25 H 3.865049 4.947063 4.289053 2.476042 0.000000 26 H 3.398508 4.284129 4.946774 4.272720 2.452029 27 O 2.790015 2.445917 4.824578 6.061712 5.738833 28 H 4.580227 4.654306 6.717166 7.259180 6.075543 29 H 4.154728 4.619489 6.148054 6.138003 4.605216 26 27 28 29 26 H 0.000000 27 O 3.983445 0.000000 28 H 3.713703 2.448772 0.000000 29 H 2.236536 3.160891 1.760234 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071161 -1.087122 0.563388 2 6 0 0.898640 -0.337103 -0.481151 3 6 0 2.331113 -0.034345 -0.164295 4 6 0 3.086292 0.652767 -1.121779 5 6 0 4.416289 0.959970 -0.879720 6 6 0 5.011315 0.584766 0.323286 7 6 0 4.270667 -0.098932 1.281425 8 6 0 2.936906 -0.407370 1.039557 9 1 0 2.376241 -0.943171 1.794519 10 1 0 4.731354 -0.393643 2.216485 11 1 0 6.051118 0.824206 0.512136 12 1 0 4.992936 1.491356 -1.627250 13 1 0 2.606817 0.933941 -2.050418 14 8 0 0.407997 -0.002747 -1.539255 15 6 0 -1.349886 -1.392432 0.098491 16 6 0 -2.394225 -0.325820 0.149083 17 6 0 -2.127009 0.976676 0.579730 18 6 0 -3.137892 1.929832 0.612627 19 6 0 -4.426733 1.590327 0.215801 20 6 0 -4.703104 0.294704 -0.216875 21 6 0 -3.694512 -0.655476 -0.250284 22 1 0 -3.888377 -1.665940 -0.585806 23 1 0 -5.706212 0.029731 -0.528953 24 1 0 -5.214765 2.333778 0.241187 25 1 0 -2.918706 2.937526 0.944315 26 1 0 -1.128311 1.263283 0.882341 27 8 0 -1.615095 -2.515392 -0.280628 28 1 0 0.548913 -2.048053 0.765866 29 1 0 0.071635 -0.520550 1.498917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2035457 0.2162259 0.2032930 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12479 -19.11639 -10.27882 -10.26885 -10.20072 Alpha occ. eigenvalues -- -10.19997 -10.19756 -10.19528 -10.19466 -10.19295 Alpha occ. eigenvalues -- -10.19234 -10.19189 -10.19114 -10.18958 -10.18632 Alpha occ. eigenvalues -- -10.18460 -10.18378 -1.06245 -1.05003 -0.88222 Alpha occ. eigenvalues -- -0.87364 -0.80073 -0.77965 -0.77089 -0.76299 Alpha occ. eigenvalues -- -0.75396 -0.66041 -0.63916 -0.62766 -0.61862 Alpha occ. eigenvalues -- -0.58084 -0.55882 -0.53532 -0.52087 -0.49243 Alpha occ. eigenvalues -- -0.48488 -0.47963 -0.47429 -0.46399 -0.45709 Alpha occ. eigenvalues -- -0.44504 -0.44392 -0.43828 -0.43073 -0.42284 Alpha occ. eigenvalues -- -0.40041 -0.39570 -0.38022 -0.37663 -0.36983 Alpha occ. eigenvalues -- -0.36764 -0.36312 -0.35703 -0.28015 -0.27683 Alpha occ. eigenvalues -- -0.27570 -0.27027 -0.26741 -0.26033 Alpha virt. eigenvalues -- -0.07788 -0.07013 -0.03330 -0.02454 -0.00969 Alpha virt. eigenvalues -- 0.00205 0.01034 0.01435 0.01852 0.02194 Alpha virt. eigenvalues -- 0.02383 0.03254 0.03595 0.03884 0.04446 Alpha virt. eigenvalues -- 0.05044 0.05594 0.06054 0.06616 0.06755 Alpha virt. eigenvalues -- 0.07510 0.07729 0.08126 0.08818 0.09432 Alpha virt. eigenvalues -- 0.10214 0.10620 0.11054 0.11660 0.12490 Alpha virt. eigenvalues -- 0.12644 0.12861 0.13293 0.13396 0.13583 Alpha virt. eigenvalues -- 0.14160 0.14463 0.14693 0.15001 0.15239 Alpha virt. eigenvalues -- 0.15726 0.15830 0.15955 0.16774 0.17383 Alpha virt. eigenvalues -- 0.17837 0.17994 0.18617 0.18736 0.18964 Alpha virt. eigenvalues -- 0.19303 0.19457 0.19624 0.19889 0.20192 Alpha virt. eigenvalues -- 0.20703 0.21052 0.21202 0.21559 0.21842 Alpha virt. eigenvalues -- 0.22213 0.22579 0.23152 0.23237 0.23431 Alpha virt. eigenvalues -- 0.24109 0.24559 0.24798 0.25643 0.25936 Alpha virt. eigenvalues -- 0.26363 0.26460 0.26976 0.27201 0.27545 Alpha virt. eigenvalues -- 0.28134 0.28546 0.29443 0.29768 0.30170 Alpha virt. eigenvalues -- 0.30647 0.31078 0.31360 0.32096 0.32521 Alpha virt. eigenvalues -- 0.33490 0.33926 0.34072 0.34328 0.34731 Alpha virt. eigenvalues -- 0.35773 0.36847 0.37007 0.38247 0.40049 Alpha virt. eigenvalues -- 0.41236 0.42483 0.42917 0.44190 0.45735 Alpha virt. eigenvalues -- 0.46369 0.47035 0.47284 0.47741 0.48315 Alpha virt. eigenvalues -- 0.49127 0.49376 0.49765 0.50159 0.50596 Alpha virt. eigenvalues -- 0.50826 0.51568 0.51759 0.52697 0.53081 Alpha virt. eigenvalues -- 0.53353 0.54065 0.54344 0.54982 0.55353 Alpha virt. eigenvalues -- 0.56481 0.57484 0.57712 0.59006 0.59616 Alpha virt. eigenvalues -- 0.60911 0.61088 0.61167 0.62034 0.62384 Alpha virt. eigenvalues -- 0.62733 0.63157 0.63426 0.63538 0.63716 Alpha virt. eigenvalues -- 0.64343 0.64909 0.65155 0.66004 0.66208 Alpha virt. eigenvalues -- 0.67188 0.68411 0.68859 0.69685 0.70005 Alpha virt. eigenvalues -- 0.70416 0.70881 0.71445 0.72086 0.72902 Alpha virt. eigenvalues -- 0.73322 0.74054 0.74702 0.75130 0.76268 Alpha virt. eigenvalues -- 0.76725 0.77137 0.77613 0.78284 0.78950 Alpha virt. eigenvalues -- 0.79475 0.79870 0.80450 0.80525 0.80904 Alpha virt. eigenvalues -- 0.81526 0.82386 0.82510 0.82674 0.83181 Alpha virt. eigenvalues -- 0.83530 0.83993 0.84779 0.85465 0.86596 Alpha virt. eigenvalues -- 0.87470 0.88141 0.88743 0.89942 0.91537 Alpha virt. eigenvalues -- 0.93685 0.96255 0.98764 0.99058 0.99525 Alpha virt. eigenvalues -- 1.00554 1.00856 1.02482 1.03676 1.03827 Alpha virt. eigenvalues -- 1.06177 1.06960 1.09022 1.09916 1.11385 Alpha virt. eigenvalues -- 1.12214 1.13161 1.14017 1.15343 1.16582 Alpha virt. eigenvalues -- 1.16721 1.17424 1.18101 1.18935 1.19834 Alpha virt. eigenvalues -- 1.20566 1.21836 1.22106 1.22712 1.23478 Alpha virt. eigenvalues -- 1.23732 1.25313 1.26735 1.28259 1.29345 Alpha virt. eigenvalues -- 1.30025 1.30375 1.31247 1.31654 1.32234 Alpha virt. eigenvalues -- 1.32659 1.33552 1.33829 1.34347 1.34455 Alpha virt. eigenvalues -- 1.34878 1.35923 1.36932 1.38254 1.38608 Alpha virt. eigenvalues -- 1.39910 1.41212 1.45423 1.47218 1.47813 Alpha virt. eigenvalues -- 1.48702 1.50166 1.50676 1.51032 1.53634 Alpha virt. eigenvalues -- 1.54781 1.56039 1.56928 1.57384 1.59993 Alpha virt. eigenvalues -- 1.60400 1.61661 1.62514 1.63764 1.64177 Alpha virt. eigenvalues -- 1.65255 1.66654 1.68050 1.69886 1.71973 Alpha virt. eigenvalues -- 1.73048 1.74727 1.75724 1.76847 1.78295 Alpha virt. eigenvalues -- 1.78775 1.80656 1.82364 1.84876 1.86573 Alpha virt. eigenvalues -- 1.91703 1.92524 1.95270 1.96208 1.97439 Alpha virt. eigenvalues -- 1.98118 2.00127 2.02020 2.04409 2.06611 Alpha virt. eigenvalues -- 2.09469 2.14037 2.16261 2.18987 2.21818 Alpha virt. eigenvalues -- 2.22512 2.23300 2.30351 2.32079 2.32972 Alpha virt. eigenvalues -- 2.33177 2.34194 2.34589 2.39617 2.41677 Alpha virt. eigenvalues -- 2.47326 2.50786 2.55678 2.58728 2.60324 Alpha virt. eigenvalues -- 2.61154 2.63764 2.63912 2.64671 2.65317 Alpha virt. eigenvalues -- 2.65839 2.66306 2.66446 2.67166 2.73182 Alpha virt. eigenvalues -- 2.73627 2.74420 2.74878 2.75850 2.76575 Alpha virt. eigenvalues -- 2.76796 2.78731 2.79010 2.81045 2.82363 Alpha virt. eigenvalues -- 2.82978 2.83387 2.83660 2.83778 2.86633 Alpha virt. eigenvalues -- 2.88767 2.90321 2.92159 2.94921 2.97233 Alpha virt. eigenvalues -- 2.97781 2.99388 3.00226 3.02184 3.07617 Alpha virt. eigenvalues -- 3.07790 3.08626 3.10138 3.10870 3.11194 Alpha virt. eigenvalues -- 3.11515 3.12651 3.13893 3.14993 3.16094 Alpha virt. eigenvalues -- 3.16351 3.19356 3.20432 3.22215 3.26532 Alpha virt. eigenvalues -- 3.27546 3.28096 3.28570 3.28630 3.29006 Alpha virt. eigenvalues -- 3.30140 3.30720 3.30913 3.31444 3.34103 Alpha virt. eigenvalues -- 3.34447 3.34677 3.37131 3.38427 3.39129 Alpha virt. eigenvalues -- 3.39697 3.41572 3.42349 3.42542 3.45353 Alpha virt. eigenvalues -- 3.46345 3.46621 3.47986 3.48173 3.49472 Alpha virt. eigenvalues -- 3.52132 3.52694 3.53747 3.54839 3.56166 Alpha virt. eigenvalues -- 3.56522 3.57379 3.57770 3.58701 3.59427 Alpha virt. eigenvalues -- 3.59906 3.60997 3.61508 3.62669 3.63891 Alpha virt. eigenvalues -- 3.64020 3.65083 3.66022 3.67452 3.69047 Alpha virt. eigenvalues -- 3.69856 3.72045 3.73269 3.74124 3.74907 Alpha virt. eigenvalues -- 3.75440 3.75979 3.76444 3.76795 3.79412 Alpha virt. eigenvalues -- 3.81196 3.83310 3.84157 3.86258 3.87074 Alpha virt. eigenvalues -- 3.89630 3.90394 3.91357 3.91788 3.92513 Alpha virt. eigenvalues -- 3.93640 3.94141 3.95158 3.96996 3.98099 Alpha virt. eigenvalues -- 4.06552 4.07179 4.09186 4.09732 4.11717 Alpha virt. eigenvalues -- 4.12971 4.16593 4.20098 4.27429 4.35488 Alpha virt. eigenvalues -- 4.41567 4.52662 4.53644 4.57351 4.59619 Alpha virt. eigenvalues -- 4.64925 4.67408 4.81665 4.82617 4.89878 Alpha virt. eigenvalues -- 4.94076 5.09024 5.13122 5.28859 5.29643 Alpha virt. eigenvalues -- 5.42566 5.44960 6.06302 6.09444 6.82338 Alpha virt. eigenvalues -- 6.83443 6.88313 6.88865 7.06310 7.06839 Alpha virt. eigenvalues -- 7.25570 7.25889 7.28770 7.32002 23.65710 Alpha virt. eigenvalues -- 23.68392 23.92890 23.95870 23.98873 24.00236 Alpha virt. eigenvalues -- 24.00983 24.05865 24.09006 24.11336 24.12676 Alpha virt. eigenvalues -- 24.13859 24.16824 24.19136 24.24127 50.04582 Alpha virt. eigenvalues -- 50.07319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.742012 -1.698737 0.690131 -0.429264 -0.213247 0.044840 2 C -1.698737 10.695554 -4.707189 1.334009 -0.237770 0.052676 3 C 0.690131 -4.707189 10.947770 -1.378323 0.051162 -0.704600 4 C -0.429264 1.334009 -1.378323 7.992163 -0.636711 0.146546 5 C -0.213247 -0.237770 0.051162 -0.636711 6.664978 0.356705 6 C 0.044840 0.052676 -0.704600 0.146546 0.356705 5.332430 7 C -0.407118 -0.033396 0.485027 -0.925821 0.478381 0.116693 8 C 0.435624 0.271795 -0.502526 -0.660170 -0.601409 0.367646 9 H -0.011241 0.016343 -0.089323 0.025084 -0.000804 0.024979 10 H 0.003100 -0.003422 0.037943 -0.001592 0.015578 -0.077885 11 H 0.000041 -0.000067 0.000289 0.019787 -0.066890 0.428270 12 H 0.000007 0.002932 0.016387 -0.053921 0.427900 -0.069890 13 H 0.005744 0.033485 -0.127859 0.490861 -0.088853 0.033275 14 O 0.068482 0.199114 -0.007643 0.022758 0.067592 0.005208 15 C 0.035295 -0.300411 0.227388 -0.203694 0.027133 -0.026428 16 C -0.585750 0.339236 -0.180335 0.067787 -0.032254 0.008542 17 C 0.072513 -0.155364 0.183688 0.038575 0.025745 -0.005674 18 C -0.022232 -0.048707 -0.007133 0.003262 0.013691 -0.001582 19 C -0.003371 0.005095 0.006259 0.004230 0.000830 -0.000056 20 C -0.116651 0.000843 0.002725 -0.002595 0.000104 -0.000050 21 C 0.005920 0.122517 -0.012316 -0.012061 -0.000574 -0.000484 22 H 0.009841 -0.000209 -0.000958 -0.000113 -0.000014 0.000002 23 H 0.000684 -0.000026 0.000043 0.000001 0.000000 0.000000 24 H 0.000092 -0.000207 -0.000056 -0.000009 -0.000001 -0.000000 25 H 0.002070 0.000131 -0.000329 -0.000114 -0.000043 0.000009 26 H 0.011902 -0.027049 0.010132 -0.001378 0.000474 -0.000222 27 O 0.020648 -0.066855 -0.027977 0.016219 0.002051 -0.000292 28 H 0.423482 0.005615 -0.030443 0.001799 -0.002029 0.001878 29 H 0.373318 -0.030664 0.047849 0.027174 0.007466 -0.002097 7 8 9 10 11 12 1 C -0.407118 0.435624 -0.011241 0.003100 0.000041 0.000007 2 C -0.033396 0.271795 0.016343 -0.003422 -0.000067 0.002932 3 C 0.485027 -0.502526 -0.089323 0.037943 0.000289 0.016387 4 C -0.925821 -0.660170 0.025084 -0.001592 0.019787 -0.053921 5 C 0.478381 -0.601409 -0.000804 0.015578 -0.066890 0.427900 6 C 0.116693 0.367646 0.024979 -0.077885 0.428270 -0.069890 7 C 7.482055 -1.079147 -0.092884 0.381712 -0.059016 0.016855 8 C -1.079147 8.157363 0.457080 -0.017251 0.015125 -0.002750 9 H -0.092884 0.457080 0.579174 -0.005524 -0.000428 0.000113 10 H 0.381712 -0.017251 -0.005524 0.582754 -0.005542 -0.000381 11 H -0.059016 0.015125 -0.000428 -0.005542 0.581735 -0.005637 12 H 0.016855 -0.002750 0.000113 -0.000381 -0.005637 0.580895 13 H -0.015320 0.010118 -0.000379 0.000096 -0.000335 -0.005434 14 O -0.030816 -0.063933 0.000312 0.000031 0.000002 0.000179 15 C 0.182464 -0.013186 -0.007956 -0.000226 -0.000012 -0.000008 16 C -0.042647 -0.058839 0.008175 -0.000078 -0.000001 0.000050 17 C 0.000169 -0.089737 -0.002234 0.000081 -0.000006 -0.000020 18 C -0.000366 0.005790 -0.000308 0.000019 -0.000001 -0.000002 19 C -0.000386 -0.006321 -0.000017 -0.000000 0.000000 -0.000000 20 C 0.000926 0.004831 -0.000002 -0.000000 -0.000000 0.000000 21 C 0.009092 0.017909 -0.000632 -0.000009 0.000000 0.000000 22 H -0.000013 0.000115 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000005 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 0.000002 0.000000 -0.000000 0.000000 0.000000 25 H -0.000025 0.000176 -0.000000 0.000000 -0.000000 0.000000 26 H 0.000139 -0.002679 -0.000088 0.000000 -0.000000 -0.000000 27 O -0.003149 -0.019298 0.000296 0.000001 -0.000000 0.000000 28 H 0.002835 0.016810 0.000012 0.000008 0.000000 0.000000 29 H -0.018083 -0.028677 -0.000572 0.000011 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.005744 0.068482 0.035295 -0.585750 0.072513 -0.022232 2 C 0.033485 0.199114 -0.300411 0.339236 -0.155364 -0.048707 3 C -0.127859 -0.007643 0.227388 -0.180335 0.183688 -0.007133 4 C 0.490861 0.022758 -0.203694 0.067787 0.038575 0.003262 5 C -0.088853 0.067592 0.027133 -0.032254 0.025745 0.013691 6 C 0.033275 0.005208 -0.026428 0.008542 -0.005674 -0.001582 7 C -0.015320 -0.030816 0.182464 -0.042647 0.000169 -0.000366 8 C 0.010118 -0.063933 -0.013186 -0.058839 -0.089737 0.005790 9 H -0.000379 0.000312 -0.007956 0.008175 -0.002234 -0.000308 10 H 0.000096 0.000031 -0.000226 -0.000078 0.000081 0.000019 11 H -0.000335 0.000002 -0.000012 -0.000001 -0.000006 -0.000001 12 H -0.005434 0.000179 -0.000008 0.000050 -0.000020 -0.000002 13 H 0.530797 0.008394 -0.003313 0.001673 -0.000505 0.000044 14 O 0.008394 8.153098 -0.006809 0.045411 -0.053526 -0.026831 15 C -0.003313 -0.006809 6.375741 -0.889643 0.413451 0.354722 16 C 0.001673 0.045411 -0.889643 7.884183 -0.945094 0.025159 17 C -0.000505 -0.053526 0.413451 -0.945094 8.302121 -1.024277 18 C 0.000044 -0.026831 0.354722 0.025159 -1.024277 7.357321 19 C -0.000009 0.006406 -0.076661 -0.599407 0.515735 -0.082342 20 C -0.000010 -0.006693 -0.110291 0.519281 -0.436115 0.493651 21 C -0.000137 0.033415 -0.396665 -0.323934 -0.546758 -0.992666 22 H 0.000000 -0.000058 0.007585 -0.098231 0.000139 -0.008725 23 H -0.000000 0.000004 0.002840 0.023076 -0.006205 0.021168 24 H 0.000000 0.000002 0.001587 0.000901 0.025558 -0.066662 25 H -0.000000 0.000022 -0.000701 0.039473 -0.042052 0.397440 26 H 0.000012 -0.002418 0.002058 -0.090801 0.415987 -0.050079 27 O 0.000042 -0.004394 0.456940 -0.085021 -0.078541 -0.009894 28 H 0.000038 -0.003084 -0.066177 -0.008496 0.004844 0.002580 29 H 0.000022 -0.002212 -0.069703 0.027840 -0.004967 -0.010328 19 20 21 22 23 24 1 C -0.003371 -0.116651 0.005920 0.009841 0.000684 0.000092 2 C 0.005095 0.000843 0.122517 -0.000209 -0.000026 -0.000207 3 C 0.006259 0.002725 -0.012316 -0.000958 0.000043 -0.000056 4 C 0.004230 -0.002595 -0.012061 -0.000113 0.000001 -0.000009 5 C 0.000830 0.000104 -0.000574 -0.000014 0.000000 -0.000001 6 C -0.000056 -0.000050 -0.000484 0.000002 0.000000 -0.000000 7 C -0.000386 0.000926 0.009092 -0.000013 -0.000000 0.000000 8 C -0.006321 0.004831 0.017909 0.000115 -0.000005 0.000002 9 H -0.000017 -0.000002 -0.000632 -0.000000 -0.000000 0.000000 10 H -0.000000 -0.000000 -0.000009 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000009 -0.000010 -0.000137 0.000000 -0.000000 0.000000 14 O 0.006406 -0.006693 0.033415 -0.000058 0.000004 0.000002 15 C -0.076661 -0.110291 -0.396665 0.007585 0.002840 0.001587 16 C -0.599407 0.519281 -0.323934 -0.098231 0.023076 0.000901 17 C 0.515735 -0.436115 -0.546758 0.000139 -0.006205 0.025558 18 C -0.082342 0.493651 -0.992666 -0.008725 0.021168 -0.066662 19 C 5.361346 0.114627 0.477809 0.029079 -0.074695 0.425752 20 C 0.114627 5.957453 -0.508119 -0.097334 0.429737 -0.069408 21 C 0.477809 -0.508119 7.590202 0.494855 -0.059544 0.018813 22 H 0.029079 -0.097334 0.494855 0.534140 -0.005393 -0.000340 23 H -0.074695 0.429737 -0.059544 -0.005393 0.584400 -0.005658 24 H 0.425752 -0.069408 0.018813 -0.000340 -0.005658 0.585898 25 H -0.075160 0.015631 0.001269 0.000093 -0.000395 -0.005556 26 H 0.023714 -0.003247 0.018190 -0.000363 0.000117 -0.000448 27 O -0.006000 0.014759 0.018098 0.010532 0.000139 0.000002 28 H 0.000164 -0.000270 -0.001673 -0.000031 -0.000001 -0.000000 29 H 0.000374 -0.000425 0.009856 -0.000020 -0.000000 -0.000000 25 26 27 28 29 1 C 0.002070 0.011902 0.020648 0.423482 0.373318 2 C 0.000131 -0.027049 -0.066855 0.005615 -0.030664 3 C -0.000329 0.010132 -0.027977 -0.030443 0.047849 4 C -0.000114 -0.001378 0.016219 0.001799 0.027174 5 C -0.000043 0.000474 0.002051 -0.002029 0.007466 6 C 0.000009 -0.000222 -0.000292 0.001878 -0.002097 7 C -0.000025 0.000139 -0.003149 0.002835 -0.018083 8 C 0.000176 -0.002679 -0.019298 0.016810 -0.028677 9 H -0.000000 -0.000088 0.000296 0.000012 -0.000572 10 H 0.000000 0.000000 0.000001 0.000008 0.000011 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000012 0.000042 0.000038 0.000022 14 O 0.000022 -0.002418 -0.004394 -0.003084 -0.002212 15 C -0.000701 0.002058 0.456940 -0.066177 -0.069703 16 C 0.039473 -0.090801 -0.085021 -0.008496 0.027840 17 C -0.042052 0.415987 -0.078541 0.004844 -0.004967 18 C 0.397440 -0.050079 -0.009894 0.002580 -0.010328 19 C -0.075160 0.023714 -0.006000 0.000164 0.000374 20 C 0.015631 -0.003247 0.014759 -0.000270 -0.000425 21 C 0.001269 0.018190 0.018098 -0.001673 0.009856 22 H 0.000093 -0.000363 0.010532 -0.000031 -0.000020 23 H -0.000395 0.000117 0.000139 -0.000001 -0.000000 24 H -0.005556 -0.000448 0.000002 -0.000000 -0.000000 25 H 0.586552 -0.005624 0.000028 -0.000001 -0.000009 26 H -0.005624 0.604217 0.000284 0.000280 -0.001863 27 O 0.000028 0.000284 8.168900 0.004612 0.004732 28 H -0.000001 0.000280 0.004612 0.511761 -0.034400 29 H -0.000009 -0.001863 0.004732 -0.034400 0.549012 Mulliken charges: 1 1 C -0.458136 2 C 0.230728 3 C 1.070217 4 C 0.115511 5 C -0.259190 6 C -0.030440 7 C -0.448160 8 C -0.614456 9 H 0.100826 10 H 0.090575 11 H 0.092685 12 H 0.092724 13 H 0.127552 14 O -0.402014 15 C 0.084680 16 C 0.949741 17 C -0.607535 18 C -0.322711 19 C -0.046995 20 C -0.203359 21 C 0.037625 22 H 0.125422 23 H 0.089712 24 H 0.089739 25 H 0.087117 26 H 0.098751 27 O -0.416861 28 H 0.169886 29 H 0.156366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131884 2 C 0.230728 3 C 1.070217 4 C 0.243063 5 C -0.166466 6 C 0.062245 7 C -0.357585 8 C -0.513630 14 O -0.402014 15 C 0.084680 16 C 0.949741 17 C -0.508783 18 C -0.235595 19 C 0.042744 20 C -0.113647 21 C 0.163047 27 O -0.416861 Electronic spatial extent (au): = 5297.1114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0369 Y= 2.6524 Z= 2.9232 Tot= 4.4418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.4978 YY= -103.6474 ZZ= -100.2243 XY= -4.5623 XZ= 1.8195 YZ= -2.7293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2920 YY= -9.8576 ZZ= -6.4345 XY= -4.5623 XZ= 1.8195 YZ= -2.7293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2024 YYY= 23.8722 ZZZ= -0.3601 XYY= -2.6291 XXY= 31.1338 XXZ= -7.8425 XZZ= 20.1616 YZZ= -5.2007 YYZ= 3.7476 XYZ= -13.9130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5284.3073 YYYY= -898.4176 ZZZZ= -477.4207 XXXY= 64.4694 XXXZ= 105.8315 YYYX= -68.5712 YYYZ= 0.6443 ZZZX= 13.1732 ZZZY= -15.6356 XXYY= -1137.8352 XXZZ= -1085.9631 YYZZ= -217.8883 XXYZ= -25.3198 YYXZ= -24.6681 ZZXY= 15.8458 N-N= 1.057264315762D+03 E-N=-3.813092959994D+03 KE= 7.265041660719D+02 B after Tr= -0.148805 0.060022 0.196114 Rot= 0.999089 -0.023663 -0.012430 -0.033254 Ang= -4.89 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 C,16,B20,17,A19,18,D18,0 H,21,B21,16,A20,17,D19,0 H,20,B22,21,A21,16,D20,0 H,19,B23,20,A22,21,D21,0 H,18,B24,19,A23,20,D22,0 H,17,B25,16,A24,21,D23,0 O,15,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.52915383 B2=1.49801172 B3=1.39971251 B4=1.38631123 B5=1.39357706 B6=1.39069557 B7=1.39835305 B8=1.08231 B9=1.08324659 B10=1.08359836 B11=1.08337226 B12=1.08227798 B13=1.21330548 B14=1.52601356 B15=1.49360835 B16=1.39762494 B17=1.38977487 B18=1.39062812 B19=1.39363795 B20=1.39961164 B21=1.08221879 B22=1.08343354 B23=1.08367774 B24=1.08328458 B25=1.08218025 B26=1.2145391 B27=1.09207694 B28=1.09371771 A1=118.17107299 A2=118.06302445 A3=120.46070983 A4=120.04634089 A5=119.98113319 A6=119.08653782 A7=120.54170089 A8=119.8578961 A9=120.04464373 A10=120.02897652 A11=121.14976892 A12=120.79991944 A13=113.20014985 A14=119.8623091 A15=122.83798373 A16=120.48942227 A17=119.99592138 A18=119.95736653 A19=119.01564872 A20=118.34673959 A21=119.94122409 A22=120.05691163 A23=120.13237105 A24=120.62528982 A25=118.90919668 A26=108.75337273 A27=109.26701683 D1=-179.97362804 D2=179.93113735 D3=0.00261927 D4=0.03355002 D5=-0.03644874 D6=-179.73237977 D7=-179.90128658 D8=179.95119425 D9=-179.91239768 D10=-179.8877039 D11=179.67306846 D12=-177.3129739 D13=-79.52556303 D14=1.58852705 D15=-179.71947703 D16=0.02936612 D17=-0.11083536 D18=0.08743017 D19=179.74053508 D20=179.94548935 D21=179.9416724 D22=179.66590536 D23=-179.2169497 D24=102.05154689 D25=-58.87438535 D26=57.9321885 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\20-M ar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C15H12O2 \\0,1\C,0.2057503221,0.3816991016,-0.2836674124\C,0.0501055725,-0.1442 852408,1.1437171288\C,1.2438479423,-0.1005223064,2.0476546634\C,1.0990 00153,-0.5830747395,3.3535479941\C,2.1717046126,-0.5674839891,4.231569 0047\C,3.4053965765,-0.069139586,3.8171850956\C,3.5604621695,0.4135385 689,2.522190648\C,2.4853321865,0.3982543991,1.6410468294\H,2.622483929 5,0.7811838543,0.6380765514\H,4.517765274,0.8034462058,2.198206125\H,4 .2436361386,-0.0562362731,4.5037514337\H,2.0496590455,-0.942379429,5.2 406545968\H,0.1326304334,-0.9643271682,3.6570307384\O,-1.0136047123,-0 .5790656736,1.5330712135\C,-1.0934692271,0.3440228991,-1.0832463283\C, -1.5569484637,-0.9401594324,-1.6889926742\C,-0.8653982471,-2.144678980 6,-1.5332800608\C,-1.3381218393,-3.3106025402,-2.1237280784\C,-2.50702 80405,-3.2841125391,-2.8765913777\C,-3.2048891831,-2.0884292001,-3.036 4597693\C,-2.7335590672,-0.9259373594,-2.446817166\H,-3.2626254596,0.0 117148627,-2.5567924848\H,-4.1172104103,-2.0670779964,-3.6204480771\H, -2.8756722664,-4.1934116728,-3.3366282835\H,-0.7963333525,-4.239533662 7,-1.9931230181\H,0.04018968,-2.1880347182,-0.9423952407\O,-1.71771200 14,1.374297902,-1.2380352423\H,0.5180219342,1.4272855389,-0.240453098\ H,1.0009474567,-0.1742478221,-0.7884475215\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-729.4844886\RMSD=8.951e-09\RMSF=1.228e-05\Dipole=1.537168 6,-0.8305902,0.0328349\Quadrupole=2.1400701,-4.6993559,2.5592858,6.614 733,7.1567623,4.18687\PG=C01 [X(C15H12O2)]\\@ The archive entry for this job was punched. The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 7 hours 5 minutes 12.5 seconds. Elapsed time: 0 days 7 hours 6 minutes 34.3 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 20 19:09:00 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" -------- C15H12O2 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2057503221,0.3816991016,-0.2836674124 C,0,0.0501055725,-0.1442852408,1.1437171288 C,0,1.2438479423,-0.1005223064,2.0476546634 C,0,1.099000153,-0.5830747395,3.3535479941 C,0,2.1717046126,-0.5674839891,4.2315690047 C,0,3.4053965765,-0.069139586,3.8171850956 C,0,3.5604621695,0.4135385689,2.522190648 C,0,2.4853321865,0.3982543991,1.6410468294 H,0,2.6224839295,0.7811838543,0.6380765514 H,0,4.517765274,0.8034462058,2.198206125 H,0,4.2436361386,-0.0562362731,4.5037514337 H,0,2.0496590455,-0.942379429,5.2406545968 H,0,0.1326304334,-0.9643271682,3.6570307384 O,0,-1.0136047123,-0.5790656736,1.5330712135 C,0,-1.0934692271,0.3440228991,-1.0832463283 C,0,-1.5569484637,-0.9401594324,-1.6889926742 C,0,-0.8653982471,-2.1446789806,-1.5332800608 C,0,-1.3381218393,-3.3106025402,-2.1237280784 C,0,-2.5070280405,-3.2841125391,-2.8765913777 C,0,-3.2048891831,-2.0884292001,-3.0364597693 C,0,-2.7335590672,-0.9259373594,-2.446817166 H,0,-3.2626254596,0.0117148627,-2.5567924848 H,0,-4.1172104103,-2.0670779964,-3.6204480771 H,0,-2.8756722664,-4.1934116728,-3.3366282835 H,0,-0.7963333525,-4.2395336627,-1.9931230181 H,0,0.04018968,-2.1880347182,-0.9423952407 O,0,-1.7177120014,1.374297902,-1.2380352423 H,0,0.5180219342,1.4272855389,-0.240453098 H,0,1.0009474567,-0.1742478221,-0.7884475215 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.526 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.498 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2133 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3997 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3984 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3863 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0823 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3902 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0823 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4936 calculate D2E/DX2 analytically ! ! R19 R(15,27) 1.2145 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3976 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.3996 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3898 calculate D2E/DX2 analytically ! ! R23 R(17,26) 1.0822 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3906 calculate D2E/DX2 analytically ! ! R25 R(18,25) 1.0833 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3936 calculate D2E/DX2 analytically ! ! R27 R(19,24) 1.0837 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3861 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0834 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.2001 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 108.7534 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.267 calculate D2E/DX2 analytically ! ! A4 A(15,1,28) 106.7274 calculate D2E/DX2 analytically ! ! A5 A(15,1,29) 111.3848 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 107.2797 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1711 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.7999 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.0282 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.063 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.8504 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0865 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4607 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.3894 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.1498 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0463 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9247 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.029 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9811 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0446 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.9742 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0115 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1305 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8579 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4137 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.5417 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.0442 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.8623 calculate D2E/DX2 analytically ! ! A29 A(1,15,27) 118.9092 calculate D2E/DX2 analytically ! ! A30 A(16,15,27) 121.2092 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 122.838 calculate D2E/DX2 analytically ! ! A32 A(15,16,21) 118.1461 calculate D2E/DX2 analytically ! ! A33 A(17,16,21) 119.0156 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.4894 calculate D2E/DX2 analytically ! ! A35 A(16,17,26) 120.6253 calculate D2E/DX2 analytically ! ! A36 A(18,17,26) 118.8817 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.9959 calculate D2E/DX2 analytically ! ! A38 A(17,18,25) 119.8713 calculate D2E/DX2 analytically ! ! A39 A(19,18,25) 120.1324 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 119.9574 calculate D2E/DX2 analytically ! ! A41 A(18,19,24) 119.9856 calculate D2E/DX2 analytically ! ! A42 A(20,19,24) 120.0569 calculate D2E/DX2 analytically ! ! A43 A(19,20,21) 120.0321 calculate D2E/DX2 analytically ! ! A44 A(19,20,23) 120.0266 calculate D2E/DX2 analytically ! ! A45 A(21,20,23) 119.9412 calculate D2E/DX2 analytically ! ! A46 A(16,21,20) 120.5094 calculate D2E/DX2 analytically ! ! A47 A(16,21,22) 118.3467 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 121.1437 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -177.313 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 2.3601 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -58.8744 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,14) 120.7987 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 57.9322 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,14) -122.3947 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -79.5256 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,27) 102.0515 calculate D2E/DX2 analytically ! ! D9 D(28,1,15,16) 160.8676 calculate D2E/DX2 analytically ! ! D10 D(28,1,15,27) -17.5553 calculate D2E/DX2 analytically ! ! D11 D(29,1,15,16) 44.0738 calculate D2E/DX2 analytically ! ! D12 D(29,1,15,27) -134.349 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.9736 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -0.0073 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) 0.3541 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,8) -179.6796 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 179.9311 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) -0.1756 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -0.0364 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,13) 179.8569 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) -179.9314 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 0.3017 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) 0.0346 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) -179.7324 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0026 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,12) 179.9486 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,6) -179.8877 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,12) 0.0583 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.0336 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.9512 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,7) -179.9124 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,11) 0.0052 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -0.0354 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) 179.8667 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,8) -179.9531 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) -0.051 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,3) 0.0011 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,9) 179.7715 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,3) -179.9013 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,9) -0.1309 calculate D2E/DX2 analytically ! ! D41 D(1,15,16,17) 1.5885 calculate D2E/DX2 analytically ! ! D42 D(1,15,16,21) -178.22 calculate D2E/DX2 analytically ! ! D43 D(27,15,16,17) 179.9743 calculate D2E/DX2 analytically ! ! D44 D(27,15,16,21) 0.1658 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,18) -179.7195 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,26) 0.9761 calculate D2E/DX2 analytically ! ! D47 D(21,16,17,18) 0.0874 calculate D2E/DX2 analytically ! ! D48 D(21,16,17,26) -179.2169 calculate D2E/DX2 analytically ! ! D49 D(15,16,21,20) 179.6917 calculate D2E/DX2 analytically ! ! D50 D(15,16,21,22) -0.4435 calculate D2E/DX2 analytically ! ! D51 D(17,16,21,20) -0.1243 calculate D2E/DX2 analytically ! ! D52 D(17,16,21,22) 179.7405 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,19) 0.0294 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,25) -179.748 calculate D2E/DX2 analytically ! ! D55 D(26,17,18,19) 179.3457 calculate D2E/DX2 analytically ! ! D56 D(26,17,18,25) -0.4316 calculate D2E/DX2 analytically ! ! D57 D(17,18,19,20) -0.1108 calculate D2E/DX2 analytically ! ! D58 D(17,18,19,24) -179.9784 calculate D2E/DX2 analytically ! ! D59 D(25,18,19,20) 179.6659 calculate D2E/DX2 analytically ! ! D60 D(25,18,19,24) -0.2016 calculate D2E/DX2 analytically ! ! D61 D(18,19,20,21) 0.0742 calculate D2E/DX2 analytically ! ! D62 D(18,19,20,23) -179.827 calculate D2E/DX2 analytically ! ! D63 D(24,19,20,21) 179.9417 calculate D2E/DX2 analytically ! ! D64 D(24,19,20,23) 0.0405 calculate D2E/DX2 analytically ! ! D65 D(19,20,21,16) 0.0442 calculate D2E/DX2 analytically ! ! D66 D(19,20,21,22) -179.8168 calculate D2E/DX2 analytically ! ! D67 D(23,20,21,16) 179.9455 calculate D2E/DX2 analytically ! ! D68 D(23,20,21,22) 0.0845 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205750 0.381699 -0.283667 2 6 0 0.050106 -0.144285 1.143717 3 6 0 1.243848 -0.100522 2.047655 4 6 0 1.099000 -0.583075 3.353548 5 6 0 2.171705 -0.567484 4.231569 6 6 0 3.405397 -0.069140 3.817185 7 6 0 3.560462 0.413539 2.522191 8 6 0 2.485332 0.398254 1.641047 9 1 0 2.622484 0.781184 0.638077 10 1 0 4.517765 0.803446 2.198206 11 1 0 4.243636 -0.056236 4.503751 12 1 0 2.049659 -0.942379 5.240655 13 1 0 0.132630 -0.964327 3.657031 14 8 0 -1.013605 -0.579066 1.533071 15 6 0 -1.093469 0.344023 -1.083246 16 6 0 -1.556948 -0.940159 -1.688993 17 6 0 -0.865398 -2.144679 -1.533280 18 6 0 -1.338122 -3.310603 -2.123728 19 6 0 -2.507028 -3.284113 -2.876591 20 6 0 -3.204889 -2.088429 -3.036460 21 6 0 -2.733559 -0.925937 -2.446817 22 1 0 -3.262625 0.011715 -2.556792 23 1 0 -4.117210 -2.067078 -3.620448 24 1 0 -2.875672 -4.193412 -3.336628 25 1 0 -0.796333 -4.239534 -1.993123 26 1 0 0.040190 -2.188035 -0.942395 27 8 0 -1.717712 1.374298 -1.238035 28 1 0 0.518022 1.427286 -0.240453 29 1 0 1.000947 -0.174248 -0.788448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529154 0.000000 3 C 2.597161 1.498012 0.000000 4 C 3.867560 2.485170 1.399713 0.000000 5 C 5.015305 3.770293 2.418358 1.386311 0.000000 6 C 5.220918 4.290811 2.793656 2.408019 1.393577 7 C 4.373551 3.812343 2.419947 2.782659 2.411022 8 C 2.983503 2.544015 1.398353 2.411967 2.782412 9 H 2.617213 2.780161 2.159850 3.399410 3.864621 10 H 4.993099 4.687230 3.399759 3.865904 3.393820 11 H 6.278191 5.374317 3.877254 3.389581 2.151362 12 H 5.972547 4.628182 3.399015 2.143367 1.083372 13 H 4.164881 2.645000 2.138002 1.082278 2.155320 14 O 2.389652 1.213305 2.364295 2.788772 4.174712 15 C 1.526014 2.550603 3.932329 5.035035 6.303925 16 C 2.613304 3.352653 4.744680 5.710411 7.006768 17 C 3.015208 3.464973 4.631478 5.493501 6.704105 18 C 4.404822 4.756988 5.862731 6.586313 7.761017 19 C 5.246008 5.706166 6.960784 7.688542 8.932892 20 C 5.031089 5.643453 7.042106 7.849953 9.167621 21 C 3.876683 4.609957 6.058164 6.960625 8.294031 22 H 4.163366 4.969134 6.443744 7.369510 8.714888 23 H 5.984865 6.615204 8.045848 8.834463 10.171205 24 H 6.304552 6.710372 7.919135 8.578520 9.792904 25 H 5.028141 5.227551 6.133648 6.748990 7.812809 26 H 2.657981 2.920424 3.840169 4.706602 5.825757 27 O 2.365540 3.332269 4.662799 5.731301 6.986748 28 H 1.092077 2.145858 2.845427 4.158837 5.168438 29 H 1.093718 2.153662 2.847439 4.163278 5.169707 6 7 8 9 10 6 C 0.000000 7 C 1.390696 0.000000 8 C 2.408434 1.390163 0.000000 9 H 3.382711 2.136551 1.082310 0.000000 10 H 2.149387 1.083247 2.146018 2.454912 0.000000 11 H 1.083598 2.148022 3.390173 4.274675 2.475831 12 H 2.151008 3.392799 3.865784 4.947982 4.289050 13 H 3.396764 3.864765 3.384675 4.284888 4.947989 14 O 5.000477 4.783901 3.634470 3.984022 5.740191 15 C 6.665188 5.887536 4.498059 4.118540 6.516514 16 C 7.463346 6.764204 5.405603 5.083889 7.419745 17 C 7.153672 6.525302 5.269749 5.043886 7.182888 18 C 8.264533 7.710377 6.522879 6.329035 8.360378 19 C 9.492074 8.923783 7.674148 7.429093 9.581724 20 C 9.733748 9.106504 7.774399 7.462920 9.767500 21 C 8.812412 8.130187 6.760247 6.412334 8.783434 22 H 9.224784 8.515401 7.128133 6.740459 9.152668 23 H 10.765675 10.140618 8.795156 8.465879 10.800900 24 H 10.374897 9.847516 8.637188 8.412764 10.500757 25 H 8.294962 7.811582 6.744301 6.619602 8.440292 26 H 6.202253 5.582460 4.397930 4.240565 6.233861 27 O 7.340641 6.551449 5.187230 4.765384 7.142465 28 H 5.200062 4.232768 2.910199 2.370237 4.725905 29 H 5.196564 4.225747 2.904066 2.361610 4.716354 11 12 13 14 15 11 H 0.000000 12 H 2.478268 0.000000 13 H 4.294407 2.486633 0.000000 14 O 6.061095 4.823044 2.444071 0.000000 15 C 7.736889 7.178148 5.068069 2.775534 0.000000 16 C 8.531013 7.812019 5.606713 3.287447 1.493608 17 C 8.179827 7.471899 5.415590 3.446102 2.539327 18 C 9.255831 8.445098 6.409781 4.575892 3.807722 19 C 10.510001 9.598791 7.418721 5.384488 4.286911 20 C 10.791901 9.870883 7.563429 5.287771 3.766956 21 C 9.886761 9.054097 6.743402 4.349491 2.482341 22 H 10.305332 9.483187 7.147868 4.704689 2.643294 23 H 11.830040 10.854233 8.499347 6.197202 4.625344 24 H 11.369799 10.411430 8.269712 6.343876 5.370502 25 H 9.225543 8.443840 6.596529 5.087266 4.682431 26 H 7.202364 6.619647 4.760328 3.134836 2.777830 27 O 8.399537 7.844329 5.731894 3.462720 1.214539 28 H 6.211965 6.164719 4.588978 3.084917 2.116757 29 H 6.207763 6.167649 4.597877 3.100282 2.177635 16 17 18 19 20 16 C 0.000000 17 C 1.397625 0.000000 18 C 2.419893 1.389775 0.000000 19 C 2.794129 2.407850 1.390628 0.000000 20 C 2.418657 2.781354 2.410728 1.393638 0.000000 21 C 1.399612 2.410375 2.781773 2.407699 1.386080 22 H 2.137399 3.382944 3.863813 3.396421 2.154999 23 H 3.399324 3.864786 3.392618 2.151089 1.083434 24 H 3.877807 3.389775 2.148148 1.083678 2.151612 25 H 3.399544 2.145843 1.083285 2.149377 3.393662 26 H 2.159965 1.082180 2.134350 3.380949 3.863362 27 O 2.363455 3.632741 4.782973 5.000867 4.175704 28 H 3.465338 4.042794 5.425825 6.188491 5.834207 29 H 2.817878 2.814360 4.134119 5.132007 5.138746 21 22 23 24 25 21 C 0.000000 22 H 1.082219 0.000000 23 H 2.143386 2.486576 0.000000 24 H 3.389447 4.294295 2.478561 0.000000 25 H 3.865049 4.947063 4.289053 2.476042 0.000000 26 H 3.398508 4.284129 4.946774 4.272720 2.452029 27 O 2.790015 2.445917 4.824578 6.061712 5.738833 28 H 4.580227 4.654306 6.717166 7.259180 6.075543 29 H 4.154728 4.619489 6.148054 6.138003 4.605216 26 27 28 29 26 H 0.000000 27 O 3.983445 0.000000 28 H 3.713703 2.448772 0.000000 29 H 2.236536 3.160891 1.760234 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071161 -1.087122 0.563388 2 6 0 0.898640 -0.337103 -0.481151 3 6 0 2.331113 -0.034345 -0.164295 4 6 0 3.086292 0.652767 -1.121779 5 6 0 4.416289 0.959970 -0.879720 6 6 0 5.011315 0.584766 0.323286 7 6 0 4.270667 -0.098932 1.281425 8 6 0 2.936906 -0.407370 1.039557 9 1 0 2.376241 -0.943171 1.794519 10 1 0 4.731354 -0.393643 2.216485 11 1 0 6.051118 0.824206 0.512136 12 1 0 4.992936 1.491356 -1.627250 13 1 0 2.606817 0.933941 -2.050418 14 8 0 0.407997 -0.002747 -1.539255 15 6 0 -1.349886 -1.392432 0.098491 16 6 0 -2.394225 -0.325820 0.149083 17 6 0 -2.127009 0.976676 0.579730 18 6 0 -3.137892 1.929832 0.612627 19 6 0 -4.426733 1.590327 0.215801 20 6 0 -4.703104 0.294704 -0.216875 21 6 0 -3.694512 -0.655476 -0.250284 22 1 0 -3.888377 -1.665940 -0.585806 23 1 0 -5.706212 0.029731 -0.528953 24 1 0 -5.214765 2.333778 0.241187 25 1 0 -2.918706 2.937526 0.944315 26 1 0 -1.128311 1.263283 0.882341 27 8 0 -1.615095 -2.515392 -0.280628 28 1 0 0.548913 -2.048053 0.765866 29 1 0 0.071635 -0.520550 1.498917 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2035457 0.2162259 0.2032930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1057.2643157623 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 531 RedAO= T EigKep= 1.17D-06 NBF= 531 NBsUse= 530 1.00D-06 EigRej= 3.64D-07 NBFU= 530 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122941/Gau-1393139.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -729.484488638 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 530 NBasis= 531 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 530 NOA= 59 NOB= 59 NVA= 471 NVB= 471 **** Warning!!: The largest alpha MO coefficient is 0.17072794D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.09D-14 1.11D-09 XBig12= 2.69D+02 6.40D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.09D-14 1.11D-09 XBig12= 6.19D+01 1.05D+00. 87 vectors produced by pass 2 Test12= 3.09D-14 1.11D-09 XBig12= 8.08D-01 8.71D-02. 87 vectors produced by pass 3 Test12= 3.09D-14 1.11D-09 XBig12= 3.47D-03 5.00D-03. 87 vectors produced by pass 4 Test12= 3.09D-14 1.11D-09 XBig12= 9.71D-06 3.22D-04. 85 vectors produced by pass 5 Test12= 3.09D-14 1.11D-09 XBig12= 1.79D-08 1.20D-05. 37 vectors produced by pass 6 Test12= 3.09D-14 1.11D-09 XBig12= 2.45D-11 3.71D-07. 3 vectors produced by pass 7 Test12= 3.09D-14 1.11D-09 XBig12= 3.33D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.94D-15 Solved reduced A of dimension 560 with 90 vectors. Isotropic polarizability for W= 0.000000 181.80 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12479 -19.11639 -10.27882 -10.26885 -10.20072 Alpha occ. eigenvalues -- -10.19997 -10.19756 -10.19528 -10.19466 -10.19295 Alpha occ. eigenvalues -- -10.19234 -10.19189 -10.19114 -10.18958 -10.18632 Alpha occ. eigenvalues -- -10.18460 -10.18378 -1.06245 -1.05003 -0.88222 Alpha occ. eigenvalues -- -0.87364 -0.80073 -0.77965 -0.77089 -0.76299 Alpha occ. eigenvalues -- -0.75396 -0.66041 -0.63916 -0.62766 -0.61862 Alpha occ. eigenvalues -- -0.58084 -0.55882 -0.53532 -0.52087 -0.49243 Alpha occ. eigenvalues -- -0.48488 -0.47963 -0.47429 -0.46399 -0.45709 Alpha occ. eigenvalues -- -0.44504 -0.44392 -0.43828 -0.43073 -0.42284 Alpha occ. eigenvalues -- -0.40041 -0.39570 -0.38022 -0.37663 -0.36983 Alpha occ. eigenvalues -- -0.36764 -0.36312 -0.35703 -0.28015 -0.27683 Alpha occ. eigenvalues -- -0.27570 -0.27027 -0.26741 -0.26033 Alpha virt. eigenvalues -- -0.07788 -0.07013 -0.03330 -0.02454 -0.00969 Alpha virt. eigenvalues -- 0.00205 0.01034 0.01435 0.01852 0.02194 Alpha virt. eigenvalues -- 0.02383 0.03254 0.03595 0.03884 0.04446 Alpha virt. eigenvalues -- 0.05044 0.05594 0.06054 0.06616 0.06755 Alpha virt. eigenvalues -- 0.07510 0.07729 0.08126 0.08818 0.09432 Alpha virt. eigenvalues -- 0.10214 0.10620 0.11054 0.11660 0.12490 Alpha virt. eigenvalues -- 0.12644 0.12861 0.13293 0.13396 0.13583 Alpha virt. eigenvalues -- 0.14160 0.14463 0.14693 0.15001 0.15239 Alpha virt. eigenvalues -- 0.15726 0.15830 0.15955 0.16774 0.17383 Alpha virt. eigenvalues -- 0.17837 0.17994 0.18617 0.18736 0.18964 Alpha virt. eigenvalues -- 0.19303 0.19457 0.19624 0.19889 0.20192 Alpha virt. eigenvalues -- 0.20703 0.21052 0.21202 0.21559 0.21842 Alpha virt. eigenvalues -- 0.22213 0.22579 0.23152 0.23237 0.23431 Alpha virt. eigenvalues -- 0.24109 0.24559 0.24798 0.25643 0.25936 Alpha virt. eigenvalues -- 0.26363 0.26460 0.26976 0.27201 0.27545 Alpha virt. eigenvalues -- 0.28134 0.28546 0.29443 0.29768 0.30170 Alpha virt. eigenvalues -- 0.30647 0.31078 0.31360 0.32096 0.32521 Alpha virt. eigenvalues -- 0.33490 0.33926 0.34072 0.34328 0.34731 Alpha virt. eigenvalues -- 0.35773 0.36847 0.37007 0.38247 0.40049 Alpha virt. eigenvalues -- 0.41236 0.42483 0.42917 0.44190 0.45735 Alpha virt. eigenvalues -- 0.46369 0.47035 0.47284 0.47741 0.48315 Alpha virt. eigenvalues -- 0.49127 0.49376 0.49765 0.50159 0.50596 Alpha virt. eigenvalues -- 0.50826 0.51568 0.51759 0.52697 0.53081 Alpha virt. eigenvalues -- 0.53353 0.54065 0.54344 0.54982 0.55353 Alpha virt. eigenvalues -- 0.56481 0.57484 0.57712 0.59006 0.59616 Alpha virt. eigenvalues -- 0.60911 0.61088 0.61167 0.62034 0.62384 Alpha virt. eigenvalues -- 0.62733 0.63157 0.63426 0.63538 0.63716 Alpha virt. eigenvalues -- 0.64343 0.64909 0.65155 0.66004 0.66208 Alpha virt. eigenvalues -- 0.67188 0.68411 0.68859 0.69685 0.70005 Alpha virt. eigenvalues -- 0.70416 0.70881 0.71445 0.72086 0.72902 Alpha virt. eigenvalues -- 0.73322 0.74054 0.74702 0.75130 0.76268 Alpha virt. eigenvalues -- 0.76725 0.77137 0.77613 0.78284 0.78950 Alpha virt. eigenvalues -- 0.79475 0.79870 0.80450 0.80525 0.80904 Alpha virt. eigenvalues -- 0.81526 0.82386 0.82510 0.82674 0.83181 Alpha virt. eigenvalues -- 0.83530 0.83993 0.84779 0.85465 0.86596 Alpha virt. eigenvalues -- 0.87470 0.88141 0.88743 0.89942 0.91537 Alpha virt. eigenvalues -- 0.93685 0.96255 0.98764 0.99058 0.99525 Alpha virt. eigenvalues -- 1.00554 1.00856 1.02482 1.03676 1.03827 Alpha virt. eigenvalues -- 1.06177 1.06960 1.09022 1.09916 1.11385 Alpha virt. eigenvalues -- 1.12214 1.13161 1.14017 1.15343 1.16582 Alpha virt. eigenvalues -- 1.16721 1.17424 1.18101 1.18935 1.19834 Alpha virt. eigenvalues -- 1.20566 1.21836 1.22106 1.22712 1.23478 Alpha virt. eigenvalues -- 1.23732 1.25313 1.26735 1.28259 1.29345 Alpha virt. eigenvalues -- 1.30025 1.30375 1.31247 1.31654 1.32234 Alpha virt. eigenvalues -- 1.32659 1.33552 1.33829 1.34347 1.34455 Alpha virt. eigenvalues -- 1.34878 1.35923 1.36932 1.38254 1.38608 Alpha virt. eigenvalues -- 1.39910 1.41212 1.45423 1.47218 1.47813 Alpha virt. eigenvalues -- 1.48702 1.50166 1.50676 1.51032 1.53634 Alpha virt. eigenvalues -- 1.54781 1.56039 1.56928 1.57384 1.59993 Alpha virt. eigenvalues -- 1.60400 1.61661 1.62514 1.63764 1.64177 Alpha virt. eigenvalues -- 1.65255 1.66654 1.68050 1.69886 1.71973 Alpha virt. eigenvalues -- 1.73048 1.74727 1.75724 1.76847 1.78295 Alpha virt. eigenvalues -- 1.78775 1.80656 1.82364 1.84876 1.86573 Alpha virt. eigenvalues -- 1.91703 1.92524 1.95270 1.96208 1.97439 Alpha virt. eigenvalues -- 1.98118 2.00127 2.02020 2.04409 2.06611 Alpha virt. eigenvalues -- 2.09469 2.14037 2.16261 2.18987 2.21818 Alpha virt. eigenvalues -- 2.22512 2.23300 2.30351 2.32079 2.32972 Alpha virt. eigenvalues -- 2.33177 2.34194 2.34589 2.39617 2.41677 Alpha virt. eigenvalues -- 2.47326 2.50786 2.55678 2.58728 2.60324 Alpha virt. eigenvalues -- 2.61154 2.63764 2.63912 2.64671 2.65317 Alpha virt. eigenvalues -- 2.65839 2.66306 2.66446 2.67166 2.73182 Alpha virt. eigenvalues -- 2.73627 2.74420 2.74878 2.75850 2.76575 Alpha virt. eigenvalues -- 2.76796 2.78731 2.79010 2.81045 2.82363 Alpha virt. eigenvalues -- 2.82978 2.83387 2.83660 2.83778 2.86633 Alpha virt. eigenvalues -- 2.88767 2.90321 2.92159 2.94921 2.97233 Alpha virt. eigenvalues -- 2.97781 2.99387 3.00226 3.02184 3.07617 Alpha virt. eigenvalues -- 3.07790 3.08626 3.10138 3.10870 3.11194 Alpha virt. eigenvalues -- 3.11515 3.12651 3.13893 3.14993 3.16094 Alpha virt. eigenvalues -- 3.16351 3.19356 3.20432 3.22215 3.26532 Alpha virt. eigenvalues -- 3.27546 3.28096 3.28570 3.28630 3.29006 Alpha virt. eigenvalues -- 3.30140 3.30720 3.30913 3.31444 3.34103 Alpha virt. eigenvalues -- 3.34447 3.34677 3.37131 3.38427 3.39129 Alpha virt. eigenvalues -- 3.39697 3.41572 3.42349 3.42542 3.45353 Alpha virt. eigenvalues -- 3.46345 3.46621 3.47986 3.48173 3.49472 Alpha virt. eigenvalues -- 3.52132 3.52694 3.53747 3.54839 3.56166 Alpha virt. eigenvalues -- 3.56522 3.57379 3.57770 3.58701 3.59427 Alpha virt. eigenvalues -- 3.59906 3.60997 3.61508 3.62669 3.63891 Alpha virt. eigenvalues -- 3.64020 3.65083 3.66022 3.67452 3.69047 Alpha virt. eigenvalues -- 3.69856 3.72045 3.73269 3.74124 3.74907 Alpha virt. eigenvalues -- 3.75440 3.75979 3.76444 3.76795 3.79412 Alpha virt. eigenvalues -- 3.81196 3.83310 3.84157 3.86258 3.87074 Alpha virt. eigenvalues -- 3.89630 3.90394 3.91357 3.91788 3.92513 Alpha virt. eigenvalues -- 3.93640 3.94141 3.95158 3.96996 3.98099 Alpha virt. eigenvalues -- 4.06552 4.07179 4.09186 4.09732 4.11717 Alpha virt. eigenvalues -- 4.12971 4.16593 4.20098 4.27429 4.35488 Alpha virt. eigenvalues -- 4.41567 4.52662 4.53644 4.57351 4.59619 Alpha virt. eigenvalues -- 4.64925 4.67408 4.81665 4.82617 4.89878 Alpha virt. eigenvalues -- 4.94076 5.09024 5.13122 5.28859 5.29643 Alpha virt. eigenvalues -- 5.42566 5.44960 6.06302 6.09444 6.82338 Alpha virt. eigenvalues -- 6.83443 6.88313 6.88865 7.06310 7.06839 Alpha virt. eigenvalues -- 7.25570 7.25889 7.28770 7.32002 23.65710 Alpha virt. eigenvalues -- 23.68392 23.92890 23.95870 23.98873 24.00236 Alpha virt. eigenvalues -- 24.00983 24.05865 24.09006 24.11336 24.12676 Alpha virt. eigenvalues -- 24.13859 24.16824 24.19136 24.24127 50.04582 Alpha virt. eigenvalues -- 50.07319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.742013 -1.698738 0.690131 -0.429264 -0.213247 0.044840 2 C -1.698738 10.695555 -4.707189 1.334009 -0.237769 0.052676 3 C 0.690131 -4.707189 10.947772 -1.378323 0.051162 -0.704600 4 C -0.429264 1.334009 -1.378323 7.992162 -0.636710 0.146546 5 C -0.213247 -0.237769 0.051162 -0.636710 6.664977 0.356705 6 C 0.044840 0.052676 -0.704600 0.146546 0.356705 5.332431 7 C -0.407118 -0.033396 0.485027 -0.925821 0.478381 0.116693 8 C 0.435625 0.271794 -0.502526 -0.660170 -0.601409 0.367646 9 H -0.011241 0.016343 -0.089323 0.025084 -0.000804 0.024979 10 H 0.003100 -0.003422 0.037943 -0.001592 0.015578 -0.077885 11 H 0.000041 -0.000067 0.000289 0.019787 -0.066890 0.428270 12 H 0.000007 0.002932 0.016387 -0.053921 0.427900 -0.069890 13 H 0.005744 0.033485 -0.127859 0.490861 -0.088854 0.033275 14 O 0.068482 0.199114 -0.007643 0.022758 0.067592 0.005208 15 C 0.035294 -0.300411 0.227388 -0.203694 0.027133 -0.026428 16 C -0.585750 0.339237 -0.180335 0.067787 -0.032254 0.008542 17 C 0.072513 -0.155365 0.183688 0.038575 0.025745 -0.005674 18 C -0.022232 -0.048707 -0.007133 0.003262 0.013691 -0.001582 19 C -0.003371 0.005095 0.006259 0.004230 0.000830 -0.000056 20 C -0.116651 0.000843 0.002725 -0.002595 0.000104 -0.000050 21 C 0.005921 0.122517 -0.012316 -0.012061 -0.000574 -0.000484 22 H 0.009841 -0.000209 -0.000958 -0.000113 -0.000014 0.000002 23 H 0.000684 -0.000026 0.000043 0.000001 0.000000 0.000000 24 H 0.000092 -0.000207 -0.000056 -0.000009 -0.000001 -0.000000 25 H 0.002070 0.000131 -0.000329 -0.000114 -0.000043 0.000009 26 H 0.011902 -0.027049 0.010132 -0.001378 0.000474 -0.000222 27 O 0.020647 -0.066855 -0.027977 0.016219 0.002051 -0.000292 28 H 0.423482 0.005615 -0.030443 0.001799 -0.002029 0.001878 29 H 0.373318 -0.030664 0.047849 0.027174 0.007466 -0.002097 7 8 9 10 11 12 1 C -0.407118 0.435625 -0.011241 0.003100 0.000041 0.000007 2 C -0.033396 0.271794 0.016343 -0.003422 -0.000067 0.002932 3 C 0.485027 -0.502526 -0.089323 0.037943 0.000289 0.016387 4 C -0.925821 -0.660170 0.025084 -0.001592 0.019787 -0.053921 5 C 0.478381 -0.601409 -0.000804 0.015578 -0.066890 0.427900 6 C 0.116693 0.367646 0.024979 -0.077885 0.428270 -0.069890 7 C 7.482055 -1.079147 -0.092884 0.381712 -0.059016 0.016855 8 C -1.079147 8.157363 0.457080 -0.017251 0.015125 -0.002750 9 H -0.092884 0.457080 0.579174 -0.005524 -0.000428 0.000113 10 H 0.381712 -0.017251 -0.005524 0.582754 -0.005542 -0.000381 11 H -0.059016 0.015125 -0.000428 -0.005542 0.581735 -0.005637 12 H 0.016855 -0.002750 0.000113 -0.000381 -0.005637 0.580895 13 H -0.015320 0.010118 -0.000379 0.000096 -0.000335 -0.005434 14 O -0.030816 -0.063933 0.000312 0.000031 0.000002 0.000179 15 C 0.182464 -0.013186 -0.007956 -0.000226 -0.000012 -0.000008 16 C -0.042647 -0.058839 0.008175 -0.000078 -0.000001 0.000050 17 C 0.000169 -0.089737 -0.002234 0.000081 -0.000006 -0.000020 18 C -0.000366 0.005790 -0.000308 0.000019 -0.000001 -0.000002 19 C -0.000386 -0.006321 -0.000017 -0.000000 0.000000 -0.000000 20 C 0.000926 0.004831 -0.000002 -0.000000 -0.000000 0.000000 21 C 0.009092 0.017909 -0.000632 -0.000009 0.000000 0.000000 22 H -0.000013 0.000115 -0.000000 0.000000 -0.000000 0.000000 23 H -0.000000 -0.000005 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 0.000002 0.000000 -0.000000 0.000000 0.000000 25 H -0.000025 0.000176 -0.000000 0.000000 -0.000000 0.000000 26 H 0.000139 -0.002679 -0.000088 0.000000 -0.000000 -0.000000 27 O -0.003149 -0.019298 0.000296 0.000001 -0.000000 0.000000 28 H 0.002835 0.016810 0.000012 0.000008 0.000000 0.000000 29 H -0.018083 -0.028677 -0.000572 0.000011 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.005744 0.068482 0.035294 -0.585750 0.072513 -0.022232 2 C 0.033485 0.199114 -0.300411 0.339237 -0.155365 -0.048707 3 C -0.127859 -0.007643 0.227388 -0.180335 0.183688 -0.007133 4 C 0.490861 0.022758 -0.203694 0.067787 0.038575 0.003262 5 C -0.088854 0.067592 0.027133 -0.032254 0.025745 0.013691 6 C 0.033275 0.005208 -0.026428 0.008542 -0.005674 -0.001582 7 C -0.015320 -0.030816 0.182464 -0.042647 0.000169 -0.000366 8 C 0.010118 -0.063933 -0.013186 -0.058839 -0.089737 0.005790 9 H -0.000379 0.000312 -0.007956 0.008175 -0.002234 -0.000308 10 H 0.000096 0.000031 -0.000226 -0.000078 0.000081 0.000019 11 H -0.000335 0.000002 -0.000012 -0.000001 -0.000006 -0.000001 12 H -0.005434 0.000179 -0.000008 0.000050 -0.000020 -0.000002 13 H 0.530797 0.008394 -0.003313 0.001673 -0.000505 0.000044 14 O 0.008394 8.153097 -0.006809 0.045411 -0.053526 -0.026831 15 C -0.003313 -0.006809 6.375741 -0.889643 0.413451 0.354722 16 C 0.001673 0.045411 -0.889643 7.884185 -0.945094 0.025159 17 C -0.000505 -0.053526 0.413451 -0.945094 8.302122 -1.024277 18 C 0.000044 -0.026831 0.354722 0.025159 -1.024277 7.357322 19 C -0.000009 0.006406 -0.076661 -0.599407 0.515735 -0.082342 20 C -0.000010 -0.006693 -0.110291 0.519282 -0.436115 0.493651 21 C -0.000137 0.033415 -0.396665 -0.323934 -0.546758 -0.992666 22 H 0.000000 -0.000058 0.007585 -0.098231 0.000139 -0.008725 23 H -0.000000 0.000004 0.002840 0.023076 -0.006205 0.021168 24 H 0.000000 0.000002 0.001587 0.000901 0.025558 -0.066662 25 H -0.000000 0.000022 -0.000701 0.039473 -0.042052 0.397440 26 H 0.000012 -0.002418 0.002058 -0.090801 0.415987 -0.050079 27 O 0.000042 -0.004394 0.456940 -0.085021 -0.078541 -0.009895 28 H 0.000038 -0.003084 -0.066177 -0.008496 0.004844 0.002580 29 H 0.000022 -0.002212 -0.069703 0.027840 -0.004967 -0.010328 19 20 21 22 23 24 1 C -0.003371 -0.116651 0.005921 0.009841 0.000684 0.000092 2 C 0.005095 0.000843 0.122517 -0.000209 -0.000026 -0.000207 3 C 0.006259 0.002725 -0.012316 -0.000958 0.000043 -0.000056 4 C 0.004230 -0.002595 -0.012061 -0.000113 0.000001 -0.000009 5 C 0.000830 0.000104 -0.000574 -0.000014 0.000000 -0.000001 6 C -0.000056 -0.000050 -0.000484 0.000002 0.000000 -0.000000 7 C -0.000386 0.000926 0.009092 -0.000013 -0.000000 0.000000 8 C -0.006321 0.004831 0.017909 0.000115 -0.000005 0.000002 9 H -0.000017 -0.000002 -0.000632 -0.000000 -0.000000 0.000000 10 H -0.000000 -0.000000 -0.000009 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 13 H -0.000009 -0.000010 -0.000137 0.000000 -0.000000 0.000000 14 O 0.006406 -0.006693 0.033415 -0.000058 0.000004 0.000002 15 C -0.076661 -0.110291 -0.396665 0.007585 0.002840 0.001587 16 C -0.599407 0.519282 -0.323934 -0.098231 0.023076 0.000901 17 C 0.515735 -0.436115 -0.546758 0.000139 -0.006205 0.025558 18 C -0.082342 0.493651 -0.992666 -0.008725 0.021168 -0.066662 19 C 5.361346 0.114627 0.477809 0.029079 -0.074695 0.425752 20 C 0.114627 5.957454 -0.508120 -0.097334 0.429737 -0.069408 21 C 0.477809 -0.508120 7.590203 0.494855 -0.059544 0.018813 22 H 0.029079 -0.097334 0.494855 0.534140 -0.005393 -0.000340 23 H -0.074695 0.429737 -0.059544 -0.005393 0.584400 -0.005658 24 H 0.425752 -0.069408 0.018813 -0.000340 -0.005658 0.585898 25 H -0.075160 0.015631 0.001269 0.000093 -0.000395 -0.005556 26 H 0.023714 -0.003247 0.018190 -0.000363 0.000117 -0.000448 27 O -0.006000 0.014759 0.018099 0.010532 0.000139 0.000002 28 H 0.000164 -0.000270 -0.001673 -0.000031 -0.000001 -0.000000 29 H 0.000374 -0.000425 0.009856 -0.000020 -0.000000 -0.000000 25 26 27 28 29 1 C 0.002070 0.011902 0.020647 0.423482 0.373318 2 C 0.000131 -0.027049 -0.066855 0.005615 -0.030664 3 C -0.000329 0.010132 -0.027977 -0.030443 0.047849 4 C -0.000114 -0.001378 0.016219 0.001799 0.027174 5 C -0.000043 0.000474 0.002051 -0.002029 0.007466 6 C 0.000009 -0.000222 -0.000292 0.001878 -0.002097 7 C -0.000025 0.000139 -0.003149 0.002835 -0.018083 8 C 0.000176 -0.002679 -0.019298 0.016810 -0.028677 9 H -0.000000 -0.000088 0.000296 0.000012 -0.000572 10 H 0.000000 0.000000 0.000001 0.000008 0.000011 11 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 0.000000 0.000000 13 H -0.000000 0.000012 0.000042 0.000038 0.000022 14 O 0.000022 -0.002418 -0.004394 -0.003084 -0.002212 15 C -0.000701 0.002058 0.456940 -0.066177 -0.069703 16 C 0.039473 -0.090801 -0.085021 -0.008496 0.027840 17 C -0.042052 0.415987 -0.078541 0.004844 -0.004967 18 C 0.397440 -0.050079 -0.009895 0.002580 -0.010328 19 C -0.075160 0.023714 -0.006000 0.000164 0.000374 20 C 0.015631 -0.003247 0.014759 -0.000270 -0.000425 21 C 0.001269 0.018190 0.018099 -0.001673 0.009856 22 H 0.000093 -0.000363 0.010532 -0.000031 -0.000020 23 H -0.000395 0.000117 0.000139 -0.000001 -0.000000 24 H -0.005556 -0.000448 0.000002 -0.000000 -0.000000 25 H 0.586552 -0.005624 0.000028 -0.000001 -0.000009 26 H -0.005624 0.604217 0.000284 0.000280 -0.001863 27 O 0.000028 0.000284 8.168900 0.004612 0.004732 28 H -0.000001 0.000280 0.004612 0.511761 -0.034400 29 H -0.000009 -0.001863 0.004732 -0.034400 0.549012 Mulliken charges: 1 1 C -0.458136 2 C 0.230728 3 C 1.070216 4 C 0.115512 5 C -0.259190 6 C -0.030440 7 C -0.448160 8 C -0.614455 9 H 0.100826 10 H 0.090575 11 H 0.092685 12 H 0.092724 13 H 0.127552 14 O -0.402013 15 C 0.084680 16 C 0.949741 17 C -0.607534 18 C -0.322711 19 C -0.046995 20 C -0.203360 21 C 0.037625 22 H 0.125422 23 H 0.089712 24 H 0.089739 25 H 0.087117 26 H 0.098751 27 O -0.416861 28 H 0.169886 29 H 0.156366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131884 2 C 0.230728 3 C 1.070216 4 C 0.243063 5 C -0.166466 6 C 0.062245 7 C -0.357586 8 C -0.513629 14 O -0.402013 15 C 0.084680 16 C 0.949741 17 C -0.508783 18 C -0.235595 19 C 0.042744 20 C -0.113647 21 C 0.163048 27 O -0.416861 APT charges: 1 1 C -0.261205 2 C 1.044277 3 C -0.304318 4 C -0.012127 5 C -0.063650 6 C 0.014642 7 C -0.079779 8 C 0.006489 9 H 0.052063 10 H 0.032221 11 H 0.036379 12 H 0.030645 13 H 0.084953 14 O -0.735284 15 C 1.089499 16 C -0.308009 17 C 0.025744 18 C -0.085503 19 C 0.016158 20 C -0.066452 21 C 0.012860 22 H 0.081473 23 H 0.028783 24 H 0.033524 25 H 0.032384 26 H 0.034130 27 O -0.775924 28 H 0.018238 29 H 0.017792 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.225175 2 C 1.044277 3 C -0.304318 4 C 0.072826 5 C -0.033004 6 C 0.051020 7 C -0.047558 8 C 0.058552 14 O -0.735284 15 C 1.089499 16 C -0.308009 17 C 0.059874 18 C -0.053120 19 C 0.049682 20 C -0.037669 21 C 0.094333 27 O -0.775924 Electronic spatial extent (au): = 5297.1114 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0369 Y= 2.6524 Z= 2.9232 Tot= 4.4418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.4978 YY= -103.6474 ZZ= -100.2243 XY= -4.5623 XZ= 1.8194 YZ= -2.7293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2920 YY= -9.8576 ZZ= -6.4345 XY= -4.5623 XZ= 1.8194 YZ= -2.7293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2024 YYY= 23.8721 ZZZ= -0.3601 XYY= -2.6291 XXY= 31.1338 XXZ= -7.8426 XZZ= 20.1616 YZZ= -5.2007 YYZ= 3.7476 XYZ= -13.9130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5284.3085 YYYY= -898.4176 ZZZZ= -477.4207 XXXY= 64.4695 XXXZ= 105.8313 YYYX= -68.5712 YYYZ= 0.6443 ZZZX= 13.1731 ZZZY= -15.6356 XXYY= -1137.8353 XXZZ= -1085.9632 YYZZ= -217.8883 XXYZ= -25.3198 YYXZ= -24.6680 ZZXY= 15.8458 N-N= 1.057264315762D+03 E-N=-3.813092952484D+03 KE= 7.265041624648D+02 Exact polarizability: 246.618 0.960 160.300 15.649 -2.812 138.497 Approx polarizability: 336.382 4.677 277.246 34.912 -4.772 245.003 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 --- -4.7759 -1.4029 -0.0015 -0.0009 -0.0006 2.4930 Low frequencies --- 16.4892 29.1804 32.5029 Diagonal vibrational polarizability: 55.3378578 68.3504141 49.2252508 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 -- 16.4810 29.1743 32.5002 Red. masses -- 5.9320 4.6310 3.6872 Frc consts -- 0.0009 0.0023 0.0023 IR Inten -- 0.7044 1.2016 0.0123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.16 0.06 -0.01 0.00 -0.08 0.00 0.00 0.01 2 6 0.01 0.15 0.06 0.03 -0.02 -0.07 -0.01 0.01 0.01 3 6 0.05 0.03 0.02 0.02 -0.01 -0.01 -0.00 0.01 -0.00 4 6 0.08 -0.04 -0.01 0.09 -0.12 -0.04 0.03 -0.14 -0.08 5 6 0.11 -0.15 -0.05 0.08 -0.11 0.01 0.04 -0.15 -0.10 6 6 0.11 -0.20 -0.06 -0.01 0.02 0.09 0.01 -0.01 -0.03 7 6 0.08 -0.12 -0.03 -0.08 0.13 0.12 -0.03 0.14 0.04 8 6 0.05 -0.01 0.00 -0.07 0.12 0.07 -0.04 0.14 0.06 9 1 0.02 0.04 0.02 -0.12 0.21 0.09 -0.06 0.26 0.12 10 1 0.08 -0.16 -0.04 -0.14 0.24 0.19 -0.06 0.26 0.09 11 1 0.14 -0.29 -0.09 -0.02 0.03 0.13 0.01 -0.01 -0.05 12 1 0.14 -0.21 -0.07 0.13 -0.21 -0.01 0.07 -0.27 -0.16 13 1 0.08 -0.00 0.00 0.15 -0.22 -0.10 0.06 -0.24 -0.12 14 8 -0.00 0.24 0.09 0.07 -0.05 -0.10 -0.01 -0.00 0.01 15 6 0.03 0.09 0.01 -0.00 0.02 -0.11 0.01 0.00 0.00 16 6 -0.04 0.02 -0.00 -0.01 0.01 -0.03 0.00 -0.00 0.01 17 6 -0.12 0.05 -0.04 0.02 0.03 -0.12 -0.04 -0.05 0.18 18 6 -0.19 -0.02 -0.06 0.01 0.02 -0.03 -0.05 -0.05 0.19 19 6 -0.17 -0.11 -0.03 -0.03 -0.02 0.15 -0.01 -0.01 0.03 20 6 -0.09 -0.14 0.01 -0.07 -0.04 0.23 0.04 0.04 -0.15 21 6 -0.03 -0.08 0.02 -0.06 -0.02 0.14 0.04 0.04 -0.15 22 1 0.04 -0.10 0.05 -0.08 -0.04 0.20 0.08 0.08 -0.28 23 1 -0.08 -0.22 0.03 -0.10 -0.07 0.37 0.07 0.07 -0.28 24 1 -0.22 -0.17 -0.04 -0.04 -0.03 0.22 -0.01 -0.01 0.03 25 1 -0.25 0.01 -0.09 0.04 0.04 -0.11 -0.08 -0.09 0.33 26 1 -0.14 0.13 -0.07 0.06 0.06 -0.25 -0.07 -0.08 0.31 27 8 0.11 0.08 -0.01 0.00 0.04 -0.17 0.02 0.01 -0.04 28 1 0.02 0.19 0.12 -0.02 -0.00 -0.07 0.01 0.00 0.01 29 1 -0.05 0.22 0.03 -0.02 0.01 -0.09 0.00 -0.01 0.02 4 5 6 A A A Frequencies -- 63.7616 104.4290 145.2319 Red. masses -- 6.4578 7.4219 5.2213 Frc consts -- 0.0155 0.0477 0.0649 IR Inten -- 2.9954 0.9103 0.2877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.15 -0.06 0.05 0.05 -0.21 -0.01 0.03 0.01 2 6 -0.08 0.12 0.06 0.02 0.09 -0.21 -0.04 0.08 0.01 3 6 -0.06 0.06 0.03 0.02 0.05 -0.13 -0.11 0.27 0.10 4 6 -0.03 -0.03 -0.02 0.13 0.04 -0.04 -0.08 0.22 0.09 5 6 -0.01 -0.10 -0.05 0.12 -0.01 0.09 0.00 -0.05 -0.01 6 6 -0.03 -0.04 -0.03 -0.00 -0.06 0.14 0.04 -0.25 -0.09 7 6 -0.06 0.07 0.03 -0.11 -0.05 0.05 -0.03 -0.08 -0.02 8 6 -0.07 0.11 0.05 -0.10 0.00 -0.08 -0.11 0.20 0.08 9 1 -0.09 0.19 0.09 -0.18 0.00 -0.14 -0.15 0.28 0.11 10 1 -0.07 0.12 0.05 -0.22 -0.09 0.09 -0.01 -0.20 -0.07 11 1 -0.01 -0.09 -0.05 -0.01 -0.09 0.24 0.13 -0.52 -0.20 12 1 0.01 -0.19 -0.10 0.21 -0.01 0.16 0.05 -0.13 -0.04 13 1 -0.03 -0.06 -0.03 0.23 0.09 -0.08 -0.08 0.29 0.12 14 8 -0.15 0.35 0.17 0.05 0.13 -0.21 0.03 -0.19 -0.10 15 6 -0.01 -0.12 -0.02 -0.01 -0.02 0.04 0.02 -0.02 -0.01 16 6 0.04 -0.09 -0.01 0.01 0.00 -0.04 0.02 -0.03 -0.01 17 6 0.12 -0.08 -0.09 -0.01 -0.01 0.01 0.04 -0.03 -0.01 18 6 0.18 -0.02 -0.11 -0.03 -0.04 0.08 0.05 -0.02 0.01 19 6 0.15 0.03 -0.06 -0.03 -0.04 0.07 0.04 -0.01 0.02 20 6 0.06 0.02 0.03 -0.00 -0.01 -0.01 0.03 -0.00 0.01 21 6 0.01 -0.04 0.05 0.01 0.00 -0.06 0.01 -0.01 -0.01 22 1 -0.06 -0.05 0.11 0.02 0.01 -0.08 0.00 -0.01 -0.01 23 1 0.03 0.06 0.08 0.00 -0.01 -0.03 0.02 0.01 0.02 24 1 0.19 0.08 -0.08 -0.04 -0.06 0.13 0.05 0.00 0.03 25 1 0.25 -0.01 -0.18 -0.05 -0.05 0.15 0.07 -0.02 0.01 26 1 0.15 -0.12 -0.14 -0.01 -0.01 0.03 0.04 -0.04 -0.01 27 8 -0.05 -0.12 0.01 -0.11 -0.12 0.40 0.05 -0.02 -0.02 28 1 0.08 -0.16 -0.27 0.09 0.05 -0.26 0.05 0.05 -0.04 29 1 0.01 -0.33 0.06 0.12 0.02 -0.19 -0.04 -0.01 0.03 7 8 9 A A A Frequencies -- 151.6382 178.5552 228.4345 Red. masses -- 5.1362 5.4571 3.8832 Frc consts -- 0.0696 0.1025 0.1194 IR Inten -- 0.2555 1.1064 10.5230 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.01 0.01 0.14 0.14 -0.09 0.20 0.06 2 6 -0.03 0.03 -0.10 -0.07 0.01 0.00 -0.01 0.05 0.00 3 6 -0.03 0.00 -0.10 -0.08 -0.05 -0.08 0.02 -0.02 -0.00 4 6 0.03 0.01 -0.05 -0.06 -0.05 -0.06 0.02 -0.02 -0.00 5 6 0.02 -0.01 0.04 -0.08 -0.02 0.02 0.02 0.01 -0.00 6 6 -0.06 -0.02 0.08 -0.14 -0.01 0.06 0.02 0.04 0.00 7 6 -0.12 -0.04 0.02 -0.16 -0.06 0.02 0.03 0.01 -0.01 8 6 -0.10 -0.02 -0.08 -0.14 -0.07 -0.06 0.04 -0.02 -0.01 9 1 -0.15 -0.03 -0.12 -0.17 -0.09 -0.10 0.05 -0.03 -0.00 10 1 -0.18 -0.06 0.05 -0.20 -0.06 0.03 0.04 0.01 -0.01 11 1 -0.07 -0.02 0.15 -0.16 0.03 0.12 0.01 0.07 0.01 12 1 0.08 0.00 0.09 -0.04 -0.00 0.07 0.00 0.02 -0.00 13 1 0.09 0.03 -0.08 -0.03 -0.04 -0.07 0.02 -0.03 -0.00 14 8 -0.06 0.01 -0.09 -0.17 -0.02 0.04 0.05 0.02 -0.03 15 6 0.04 0.01 0.08 0.11 0.05 0.02 -0.05 -0.05 -0.01 16 6 -0.02 -0.06 0.27 0.12 0.05 -0.12 -0.14 -0.13 -0.05 17 6 -0.02 -0.04 0.22 0.11 0.06 -0.11 -0.02 -0.17 -0.03 18 6 0.02 0.02 -0.04 0.06 -0.00 0.02 0.10 -0.06 0.02 19 6 0.07 0.04 -0.22 0.04 -0.07 0.13 0.06 0.09 0.03 20 6 0.05 -0.01 -0.03 0.09 -0.04 0.02 -0.07 0.12 0.01 21 6 0.00 -0.07 0.21 0.14 0.02 -0.11 -0.18 -0.01 -0.03 22 1 0.01 -0.09 0.28 0.18 0.02 -0.15 -0.31 0.02 -0.05 23 1 0.07 -0.00 -0.13 0.08 -0.07 0.08 -0.11 0.25 0.02 24 1 0.12 0.10 -0.47 -0.01 -0.13 0.28 0.14 0.17 0.05 25 1 0.03 0.05 -0.14 0.03 -0.01 0.06 0.23 -0.09 0.04 26 1 -0.05 -0.05 0.31 0.11 0.10 -0.17 0.01 -0.27 -0.05 27 8 0.12 0.06 -0.13 0.21 0.03 0.02 0.15 -0.10 0.02 28 1 0.07 0.08 -0.01 0.05 0.20 0.32 -0.04 0.28 0.32 29 1 0.10 0.11 -0.04 -0.06 0.32 0.02 -0.21 0.39 -0.06 10 11 12 A A A Frequencies -- 301.8759 375.6669 410.3572 Red. masses -- 6.3327 4.6208 2.8447 Frc consts -- 0.3400 0.3842 0.2822 IR Inten -- 5.6947 0.4603 0.0736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.12 0.17 -0.16 -0.06 -0.00 0.00 -0.00 2 6 0.02 0.04 -0.05 0.06 -0.04 -0.01 0.02 -0.06 -0.03 3 6 -0.06 -0.10 0.17 0.00 -0.02 0.01 0.02 -0.05 -0.02 4 6 -0.21 -0.11 0.09 -0.05 0.00 0.00 -0.05 0.16 0.08 5 6 -0.23 -0.04 -0.06 -0.06 -0.01 -0.02 0.04 -0.11 -0.05 6 6 -0.15 0.00 -0.10 -0.06 -0.03 -0.02 0.02 -0.05 -0.02 7 6 -0.02 -0.01 0.00 -0.04 -0.00 0.02 -0.05 0.16 0.08 8 6 -0.03 -0.09 0.16 -0.03 -0.01 0.02 0.04 -0.11 -0.05 9 1 0.04 -0.09 0.21 -0.04 -0.01 0.02 0.08 -0.26 -0.12 10 1 0.11 0.05 -0.04 -0.02 0.02 0.01 -0.11 0.35 0.16 11 1 -0.14 0.05 -0.19 -0.05 -0.05 -0.04 0.03 -0.10 -0.05 12 1 -0.32 -0.04 -0.12 -0.05 -0.01 -0.01 0.08 -0.24 -0.11 13 1 -0.36 -0.19 0.15 -0.09 0.00 0.02 -0.12 0.38 0.18 14 8 0.30 0.16 -0.15 0.03 0.00 0.02 -0.01 0.01 0.01 15 6 0.02 0.04 -0.02 0.12 -0.03 0.02 0.00 -0.00 -0.02 16 6 0.05 0.03 0.03 -0.02 -0.01 -0.01 0.01 0.00 -0.01 17 6 0.04 0.02 0.05 -0.11 0.03 -0.03 0.02 0.03 -0.10 18 6 0.02 -0.00 0.02 -0.10 0.07 -0.02 -0.03 -0.03 0.11 19 6 0.04 -0.04 -0.03 -0.13 0.13 0.01 -0.00 0.01 -0.01 20 6 0.06 -0.05 -0.00 -0.09 0.12 0.02 0.03 0.03 -0.10 21 6 0.07 -0.03 0.04 -0.07 0.09 -0.01 -0.02 -0.03 0.12 22 1 0.12 -0.04 0.06 -0.17 0.11 -0.03 -0.06 -0.07 0.26 23 1 0.07 -0.07 -0.01 -0.08 0.09 0.02 0.06 0.06 -0.23 24 1 0.03 -0.05 -0.07 -0.12 0.14 0.03 -0.00 0.01 -0.02 25 1 -0.02 0.01 0.02 -0.04 0.05 -0.01 -0.06 -0.06 0.24 26 1 0.03 0.04 0.06 -0.11 0.05 -0.01 0.05 0.08 -0.25 27 8 0.03 0.02 0.03 0.30 -0.08 0.05 -0.00 -0.01 -0.00 28 1 0.02 0.15 -0.04 0.11 -0.27 -0.41 -0.03 0.02 0.14 29 1 -0.03 0.18 -0.16 0.37 -0.42 0.09 -0.03 0.12 -0.07 13 14 15 A A A Frequencies -- 411.1036 421.8437 435.6562 Red. masses -- 2.8456 3.0020 3.7924 Frc consts -- 0.2833 0.3148 0.4241 IR Inten -- 0.1243 0.3763 0.5427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.02 0.04 2 6 -0.00 0.02 0.01 -0.05 0.17 0.08 -0.00 0.00 -0.02 3 6 -0.00 0.01 0.01 -0.06 0.18 0.09 -0.00 -0.00 -0.01 4 6 0.03 -0.11 -0.05 0.00 -0.02 -0.01 0.00 0.01 -0.01 5 6 -0.03 0.09 0.04 0.04 -0.14 -0.07 0.00 0.01 -0.00 6 6 -0.01 0.01 0.01 -0.06 0.16 0.07 -0.00 -0.01 -0.00 7 6 0.03 -0.11 -0.05 0.01 -0.05 -0.02 -0.01 0.00 -0.01 8 6 -0.03 0.09 0.04 0.04 -0.13 -0.06 -0.01 0.01 -0.01 9 1 -0.07 0.23 0.11 0.11 -0.35 -0.17 -0.01 0.01 -0.01 10 1 0.07 -0.23 -0.11 0.04 -0.13 -0.06 -0.02 0.00 -0.00 11 1 -0.01 0.03 0.01 -0.12 0.35 0.16 -0.00 -0.01 0.00 12 1 -0.07 0.21 0.10 0.11 -0.35 -0.16 0.01 0.01 0.00 13 1 0.08 -0.25 -0.12 0.03 -0.11 -0.05 0.01 0.01 -0.01 14 8 -0.01 -0.01 0.01 0.02 -0.07 -0.02 0.07 0.04 -0.04 15 6 0.01 0.01 -0.02 -0.00 0.03 0.00 -0.05 -0.03 0.20 16 6 0.00 0.01 -0.02 -0.01 -0.00 -0.01 -0.08 -0.08 0.26 17 6 0.03 0.04 -0.15 0.01 -0.01 -0.03 0.03 0.01 -0.11 18 6 -0.04 -0.04 0.16 0.01 -0.02 0.02 0.04 0.02 -0.11 19 6 0.00 0.01 -0.02 0.01 -0.01 -0.00 -0.04 -0.07 0.21 20 6 0.03 0.04 -0.15 -0.00 -0.00 -0.02 0.02 0.04 -0.15 21 6 -0.04 -0.04 0.17 -0.02 -0.02 0.02 -0.01 0.00 -0.07 22 1 -0.09 -0.10 0.38 -0.02 -0.03 0.05 0.04 0.06 -0.26 23 1 0.07 0.09 -0.32 -0.00 0.02 -0.04 0.07 0.12 -0.39 24 1 0.00 0.01 -0.03 0.02 -0.00 -0.00 -0.09 -0.13 0.45 25 1 -0.08 -0.09 0.35 0.00 -0.03 0.05 0.08 0.06 -0.29 26 1 0.08 0.10 -0.35 0.02 -0.03 -0.05 0.09 0.05 -0.36 27 8 0.01 -0.00 0.00 0.01 0.03 0.01 -0.02 0.05 -0.06 28 1 0.01 -0.01 -0.04 0.04 -0.06 -0.37 0.04 -0.04 -0.07 29 1 -0.01 -0.04 0.02 0.07 -0.32 0.19 0.15 -0.06 0.06 16 17 18 A A A Frequencies -- 455.0729 474.5112 578.0581 Red. masses -- 7.0392 3.8006 2.8765 Frc consts -- 0.8589 0.5042 0.5663 IR Inten -- 0.3488 0.0622 36.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.16 0.07 0.02 -0.06 -0.14 0.02 0.06 2 6 0.21 -0.03 0.18 -0.01 -0.00 -0.04 -0.11 0.17 0.10 3 6 0.10 0.05 -0.12 0.01 -0.10 -0.00 0.01 -0.13 -0.08 4 6 0.01 0.10 -0.19 -0.02 -0.02 0.05 0.03 -0.03 -0.01 5 6 -0.02 0.05 -0.08 -0.03 0.02 0.03 0.01 0.06 0.04 6 6 -0.18 -0.08 -0.01 0.03 -0.05 -0.03 0.07 -0.07 -0.03 7 6 -0.19 -0.04 -0.01 0.02 0.04 0.03 -0.03 0.08 -0.00 8 6 -0.14 0.02 -0.11 0.02 0.00 0.05 0.00 -0.03 -0.06 9 1 -0.31 0.04 -0.22 0.04 0.06 0.10 -0.03 0.11 0.01 10 1 -0.22 -0.02 0.01 0.02 0.12 0.06 -0.13 0.26 0.10 11 1 -0.18 -0.14 0.06 0.05 -0.09 -0.08 0.06 -0.08 -0.01 12 1 0.12 0.07 0.05 -0.08 0.10 0.04 -0.07 0.26 0.12 13 1 -0.01 0.12 -0.17 -0.06 0.04 0.09 0.02 0.16 0.05 14 8 0.32 0.02 0.17 -0.10 -0.03 -0.02 0.08 -0.03 -0.05 15 6 -0.00 0.07 0.01 -0.00 0.22 0.04 -0.08 -0.04 0.03 16 6 -0.04 -0.01 -0.08 -0.10 -0.00 -0.06 0.01 0.04 -0.02 17 6 -0.00 -0.08 -0.00 0.02 -0.09 -0.02 0.03 0.05 0.01 18 6 0.04 -0.06 0.03 0.09 -0.07 0.02 -0.01 0.02 0.02 19 6 0.05 -0.01 -0.04 0.10 -0.06 -0.01 0.01 -0.01 -0.02 20 6 -0.04 -0.02 0.02 -0.04 -0.04 -0.01 0.01 -0.02 0.01 21 6 -0.07 -0.05 -0.02 -0.10 -0.09 -0.05 0.03 0.01 0.01 22 1 -0.10 -0.06 0.04 -0.09 -0.10 -0.02 0.07 -0.01 0.06 23 1 -0.07 0.02 0.09 -0.09 0.07 0.04 0.01 -0.05 0.05 24 1 0.09 0.03 -0.08 0.14 -0.02 -0.01 -0.01 -0.04 -0.02 25 1 0.05 -0.08 0.08 0.09 -0.08 0.04 -0.06 0.02 0.06 26 1 0.01 -0.16 0.04 0.06 -0.25 -0.03 0.02 0.05 0.05 27 8 -0.10 0.10 0.02 0.03 0.22 0.07 0.06 -0.07 -0.02 28 1 -0.10 -0.13 0.13 -0.08 -0.15 -0.50 -0.04 -0.05 -0.48 29 1 0.01 -0.13 0.21 0.40 -0.31 0.14 -0.10 -0.46 0.35 19 20 21 A A A Frequencies -- 598.6495 623.0804 633.8928 Red. masses -- 5.1828 5.0464 6.4228 Frc consts -- 1.0944 1.1543 1.5206 IR Inten -- 16.1741 36.7389 1.3813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 0.21 0.22 0.11 0.08 0.02 0.01 -0.00 2 6 -0.10 -0.11 -0.12 0.01 0.22 -0.00 0.02 0.02 0.00 3 6 -0.12 0.03 0.01 0.07 -0.05 -0.02 0.00 -0.06 0.11 4 6 0.00 -0.01 0.07 -0.04 -0.04 -0.05 0.19 -0.04 0.20 5 6 0.03 -0.04 0.03 -0.08 0.01 0.02 0.22 0.15 -0.15 6 6 0.09 0.06 0.03 -0.05 -0.08 -0.02 -0.00 0.05 -0.12 7 6 0.01 0.00 -0.08 0.03 0.01 0.11 -0.20 0.04 -0.22 8 6 -0.02 0.05 -0.04 0.07 -0.05 0.03 -0.21 -0.14 0.15 9 1 0.09 -0.03 -0.01 0.01 0.06 0.07 -0.08 -0.13 0.24 10 1 -0.03 -0.13 -0.10 0.03 0.19 0.16 -0.06 0.11 -0.26 11 1 0.09 0.04 0.04 -0.05 0.00 -0.09 -0.03 -0.11 0.21 12 1 -0.01 -0.13 -0.07 -0.09 0.17 0.12 0.11 0.15 -0.24 13 1 0.11 -0.05 0.01 -0.12 0.06 0.03 0.05 -0.10 0.25 14 8 0.08 0.12 -0.13 -0.06 -0.05 -0.06 -0.03 -0.02 0.02 15 6 -0.04 -0.07 0.32 0.13 -0.10 0.08 0.02 0.01 -0.02 16 6 0.04 0.03 -0.15 0.11 -0.09 -0.03 0.05 0.03 0.03 17 6 0.01 -0.00 -0.08 -0.01 -0.11 -0.06 0.14 -0.02 0.03 18 6 -0.02 -0.04 0.08 -0.06 -0.14 -0.03 0.01 -0.17 -0.05 19 6 0.02 0.04 -0.11 -0.11 0.09 -0.03 -0.05 -0.04 -0.02 20 6 -0.03 -0.01 0.07 -0.04 0.07 0.03 -0.16 0.01 -0.04 21 6 -0.01 0.01 -0.06 0.03 0.10 0.02 -0.01 0.15 0.04 22 1 -0.09 -0.05 0.18 -0.11 0.11 0.05 0.05 0.14 0.04 23 1 -0.10 -0.09 0.36 -0.01 -0.08 0.08 -0.12 -0.07 -0.07 24 1 0.02 0.04 -0.05 -0.05 0.15 0.03 0.08 0.10 0.04 25 1 -0.07 -0.13 0.37 0.05 -0.20 0.07 -0.05 -0.15 -0.08 26 1 -0.04 -0.07 0.13 -0.06 -0.00 0.02 0.11 0.07 0.03 27 8 0.00 0.06 -0.08 -0.19 0.03 -0.07 -0.00 0.01 0.01 28 1 0.04 -0.11 0.22 0.54 0.24 -0.04 0.02 0.02 0.01 29 1 0.32 0.08 0.08 0.13 0.04 0.12 -0.01 0.01 -0.00 22 23 24 A A A Frequencies -- 634.5194 698.2661 702.5130 Red. masses -- 6.3134 2.3022 1.7950 Frc consts -- 1.4976 0.6614 0.5219 IR Inten -- 5.7540 23.5726 36.5227 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 2 6 0.01 0.07 0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 3 6 0.02 -0.04 0.06 0.05 0.01 0.01 0.03 -0.09 -0.04 4 6 0.09 -0.03 0.10 0.01 0.02 -0.03 -0.02 0.07 0.03 5 6 0.10 0.08 -0.08 0.01 0.02 -0.03 0.04 -0.12 -0.06 6 6 -0.01 0.01 -0.07 -0.05 -0.01 -0.01 -0.02 0.06 0.03 7 6 -0.10 0.03 -0.09 0.01 -0.02 0.04 0.04 -0.13 -0.06 8 6 -0.10 -0.09 0.08 0.01 -0.02 0.04 -0.02 0.07 0.03 9 1 -0.04 -0.05 0.14 -0.02 -0.02 0.02 -0.15 0.46 0.22 10 1 -0.03 0.12 -0.10 0.07 0.00 0.02 -0.05 0.15 0.07 11 1 -0.03 -0.05 0.10 -0.05 -0.02 -0.02 -0.16 0.52 0.24 12 1 0.04 0.13 -0.10 0.06 0.01 -0.00 -0.04 0.13 0.06 13 1 0.00 -0.03 0.14 -0.03 -0.01 -0.02 -0.14 0.43 0.20 14 8 -0.02 -0.02 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 15 6 0.05 -0.03 0.02 -0.03 -0.02 0.04 -0.00 -0.00 -0.00 16 6 -0.05 -0.11 -0.05 -0.05 -0.01 0.11 0.00 -0.00 0.00 17 6 -0.28 -0.02 -0.08 0.03 0.06 -0.08 -0.00 -0.00 -0.00 18 6 -0.04 0.26 0.07 -0.02 -0.01 0.16 -0.00 -0.00 0.00 19 6 0.05 0.12 0.04 0.04 0.00 -0.09 -0.00 0.00 -0.00 20 6 0.30 0.01 0.07 -0.05 -0.06 0.14 0.00 0.00 0.00 21 6 0.04 -0.25 -0.06 0.01 0.02 -0.11 0.00 0.00 -0.00 22 1 -0.15 -0.21 -0.08 0.12 0.11 -0.45 0.00 0.00 -0.00 23 1 0.26 0.11 0.11 -0.01 0.03 -0.06 0.00 -0.00 -0.00 24 1 -0.18 -0.12 -0.07 0.14 0.13 -0.55 -0.00 0.00 -0.01 25 1 0.14 0.21 0.11 -0.01 0.06 -0.08 0.00 -0.00 -0.00 26 1 -0.25 -0.14 -0.09 0.13 0.15 -0.49 0.00 0.00 -0.00 27 8 -0.08 0.01 -0.02 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 28 1 0.15 0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 -0.02 29 1 0.01 0.00 0.03 0.02 -0.00 -0.01 -0.01 -0.02 0.02 25 26 27 A A A Frequencies -- 704.0324 754.1392 767.5355 Red. masses -- 3.2493 3.5980 2.0455 Frc consts -- 0.9489 1.2056 0.7100 IR Inten -- 14.5136 5.1873 33.4621 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.19 -0.01 0.02 0.01 0.04 -0.10 2 6 -0.04 -0.02 0.06 0.03 0.05 0.02 0.03 -0.01 0.04 3 6 -0.14 -0.03 -0.03 -0.07 0.06 0.02 -0.03 0.01 0.00 4 6 -0.04 -0.06 0.08 -0.02 -0.09 0.04 -0.01 -0.03 0.02 5 6 -0.03 -0.06 0.11 -0.04 -0.03 0.07 -0.02 -0.02 0.04 6 6 0.15 0.03 0.03 0.08 -0.04 -0.02 0.04 -0.00 0.00 7 6 -0.03 0.05 -0.12 -0.03 0.03 -0.07 -0.02 0.02 -0.05 8 6 -0.03 0.05 -0.14 -0.00 -0.04 -0.08 -0.01 0.01 -0.05 9 1 0.06 0.06 -0.06 0.01 0.12 0.04 -0.00 0.03 -0.03 10 1 -0.21 -0.01 -0.06 -0.21 0.30 0.11 -0.10 0.04 -0.00 11 1 0.14 0.03 0.04 -0.00 0.22 0.11 0.03 0.04 0.04 12 1 -0.18 -0.03 0.02 -0.21 0.24 0.12 -0.08 0.03 0.02 13 1 0.09 0.01 0.04 -0.00 0.03 0.07 0.01 0.00 0.02 14 8 0.07 0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 0.06 15 6 0.09 0.07 -0.11 0.06 -0.07 -0.03 -0.00 0.01 -0.01 16 6 0.04 -0.07 0.04 -0.07 0.08 -0.02 -0.03 -0.05 0.16 17 6 -0.04 -0.09 -0.02 0.04 0.12 0.06 0.02 0.02 -0.10 18 6 -0.04 -0.09 0.02 0.05 0.14 0.05 -0.00 -0.01 -0.00 19 6 -0.06 0.06 0.02 0.10 -0.11 0.02 0.02 0.04 -0.11 20 6 0.04 0.03 0.07 -0.14 -0.05 -0.05 0.01 -0.00 0.02 21 6 0.04 0.02 0.02 -0.13 -0.06 -0.03 0.03 0.03 -0.07 22 1 0.03 0.13 -0.30 -0.02 -0.08 -0.04 -0.01 -0.01 0.04 23 1 0.15 0.04 -0.29 -0.20 0.17 -0.09 -0.10 -0.15 0.49 24 1 0.04 0.18 -0.37 0.12 -0.08 -0.05 -0.10 -0.11 0.42 25 1 0.16 -0.02 -0.34 -0.12 0.22 -0.07 -0.12 -0.17 0.57 26 1 0.02 0.07 -0.37 0.09 0.03 0.00 -0.04 -0.04 0.15 27 8 -0.03 0.06 0.05 -0.04 -0.06 -0.02 0.00 0.00 0.00 28 1 -0.01 -0.01 0.03 0.35 0.12 0.23 0.00 0.05 -0.04 29 1 -0.08 -0.01 0.01 0.08 0.18 -0.08 -0.02 0.05 -0.11 28 29 30 A A A Frequencies -- 774.7281 855.9450 858.4444 Red. masses -- 2.0061 1.2537 2.1729 Frc consts -- 0.7094 0.5412 0.9434 IR Inten -- 32.5111 0.5833 6.3780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.01 0.00 0.01 -0.01 0.01 0.12 -0.12 2 6 -0.02 -0.04 -0.02 0.00 -0.00 0.00 0.06 -0.05 0.02 3 6 -0.03 0.16 0.07 0.00 0.00 0.00 0.00 0.03 0.02 4 6 0.04 -0.05 -0.06 -0.00 0.00 0.00 0.00 -0.06 -0.01 5 6 0.02 0.03 -0.02 -0.00 0.00 0.00 0.00 -0.07 -0.00 6 6 0.00 -0.11 -0.05 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.04 0.05 -0.01 8 6 0.04 -0.09 -0.02 0.00 -0.00 -0.00 -0.03 0.07 0.00 9 1 -0.05 0.11 0.07 -0.01 0.03 0.01 0.12 -0.38 -0.21 10 1 -0.11 0.52 0.26 -0.01 0.03 0.01 0.02 -0.26 -0.14 11 1 -0.15 0.38 0.17 0.00 -0.00 -0.00 -0.03 0.13 0.08 12 1 -0.08 0.45 0.21 0.01 -0.03 -0.02 -0.17 0.40 0.20 13 1 -0.01 0.03 -0.01 0.01 -0.03 -0.01 -0.10 0.26 0.14 14 8 -0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.08 15 6 -0.01 0.04 0.02 -0.00 -0.00 0.00 -0.10 -0.04 0.12 16 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.08 17 6 -0.01 -0.04 -0.01 -0.02 -0.02 0.08 0.00 -0.00 0.00 18 6 -0.01 -0.04 -0.01 -0.01 -0.02 0.06 -0.01 -0.02 0.01 19 6 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.04 20 6 0.03 0.01 0.01 0.02 0.02 -0.07 0.03 0.00 0.01 21 6 0.03 0.01 0.01 0.02 0.02 -0.06 0.03 0.01 0.01 22 1 0.01 0.02 0.01 -0.10 -0.12 0.41 -0.00 -0.02 0.12 23 1 0.05 -0.03 -0.01 -0.12 -0.15 0.52 0.07 -0.01 -0.10 24 1 -0.02 0.03 -0.01 -0.02 -0.03 0.09 0.02 0.05 -0.21 25 1 0.05 -0.05 -0.02 0.10 0.11 -0.42 0.04 0.03 -0.17 26 1 -0.02 -0.01 -0.01 0.11 0.14 -0.49 -0.02 -0.02 0.07 27 8 0.03 0.04 0.02 0.00 -0.00 -0.00 0.00 -0.03 -0.04 28 1 -0.17 -0.08 0.13 0.00 0.01 -0.02 0.00 0.09 -0.22 29 1 -0.05 0.07 -0.10 0.01 -0.00 -0.00 0.27 0.05 -0.09 31 32 33 A A A Frequencies -- 859.9909 929.8932 949.3289 Red. masses -- 1.6604 1.8158 1.4524 Frc consts -- 0.7235 0.9251 0.7712 IR Inten -- 3.0833 1.1114 2.0204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.09 0.02 0.10 0.12 -0.01 -0.01 0.02 2 6 -0.04 0.02 -0.02 0.06 -0.07 -0.07 -0.00 0.01 -0.00 3 6 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.01 -0.03 -0.01 4 6 0.02 -0.05 -0.03 -0.02 0.04 0.04 -0.01 0.03 0.02 5 6 0.03 -0.05 -0.04 -0.02 0.00 0.02 -0.00 0.01 0.01 6 6 -0.01 -0.01 -0.01 0.02 -0.06 -0.03 0.01 -0.04 -0.02 7 6 -0.00 0.05 0.05 0.01 -0.03 -0.02 0.01 -0.02 -0.01 8 6 -0.01 0.06 0.05 -0.02 0.06 0.03 -0.02 0.05 0.03 9 1 0.13 -0.41 -0.17 0.11 -0.34 -0.16 0.08 -0.27 -0.13 10 1 0.16 -0.37 -0.17 -0.07 0.20 0.08 -0.03 0.10 0.05 11 1 -0.02 0.05 0.01 -0.11 0.36 0.15 -0.07 0.24 0.11 12 1 -0.11 0.44 0.20 -0.02 -0.05 -0.02 0.02 -0.07 -0.04 13 1 -0.11 0.37 0.16 0.09 -0.32 -0.12 0.06 -0.19 -0.09 14 8 0.00 0.02 -0.05 -0.02 0.03 -0.01 -0.00 0.00 -0.01 15 6 0.07 0.03 -0.09 -0.04 -0.00 -0.07 0.03 0.01 -0.04 16 6 -0.01 -0.01 0.05 -0.01 -0.00 -0.00 -0.01 -0.02 0.06 17 6 -0.00 0.00 0.01 -0.00 -0.01 0.04 0.02 0.03 -0.10 18 6 0.00 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.04 19 6 0.02 0.00 -0.03 -0.00 0.01 -0.04 -0.01 -0.02 0.08 20 6 -0.02 0.00 -0.02 0.02 -0.00 0.01 -0.00 0.01 -0.03 21 6 -0.02 -0.01 -0.01 0.01 0.00 0.04 0.01 0.01 -0.06 22 1 -0.01 0.00 -0.04 0.06 0.07 -0.19 -0.09 -0.10 0.33 23 1 -0.06 -0.01 0.12 0.04 -0.02 -0.03 -0.05 -0.04 0.16 24 1 -0.02 -0.04 0.15 -0.08 -0.09 0.22 0.11 0.13 -0.43 25 1 -0.02 -0.01 0.07 -0.04 -0.03 0.12 0.05 0.06 -0.20 26 1 0.02 0.03 -0.10 0.07 0.04 -0.23 -0.12 -0.13 0.51 27 8 -0.00 0.01 0.03 -0.02 -0.05 -0.01 -0.00 0.00 0.01 28 1 -0.02 -0.07 0.14 -0.09 -0.04 -0.25 -0.01 -0.01 0.02 29 1 -0.16 -0.03 0.06 0.23 -0.19 0.29 -0.09 -0.04 0.04 34 35 36 A A A Frequencies -- 963.8006 989.4912 992.2034 Red. masses -- 2.0984 1.3783 1.3744 Frc consts -- 1.1484 0.7951 0.7972 IR Inten -- 3.5369 0.6459 0.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.13 -0.00 -0.00 0.01 0.00 -0.00 0.00 2 6 0.10 -0.05 -0.08 0.02 0.01 -0.01 0.01 0.00 -0.00 3 6 0.01 0.08 0.03 0.01 0.00 -0.00 0.00 0.02 0.01 4 6 0.01 -0.06 0.01 -0.00 0.00 0.01 0.03 -0.08 -0.04 5 6 -0.02 -0.05 0.01 -0.01 -0.01 0.01 -0.02 0.04 0.02 6 6 -0.02 0.07 0.02 0.00 -0.00 -0.00 -0.02 0.06 0.03 7 6 -0.02 0.03 -0.01 -0.00 0.00 -0.00 0.03 -0.10 -0.05 8 6 0.03 -0.08 -0.04 0.00 -0.00 -0.00 -0.02 0.06 0.03 9 1 -0.15 0.43 0.19 -0.01 0.01 0.00 0.11 -0.35 -0.17 10 1 0.02 -0.11 -0.08 0.00 -0.02 -0.01 -0.17 0.53 0.25 11 1 0.11 -0.34 -0.20 -0.00 0.01 -0.00 0.10 -0.33 -0.16 12 1 -0.12 0.15 0.08 -0.02 0.00 0.00 0.05 -0.19 -0.09 13 1 -0.08 0.22 0.15 0.00 -0.02 -0.00 -0.13 0.43 0.20 14 8 -0.03 0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.06 0.02 -0.09 0.00 0.00 -0.01 -0.01 0.00 -0.00 16 6 -0.03 -0.01 0.04 -0.01 -0.00 0.02 -0.00 0.00 0.00 17 6 0.02 0.01 -0.05 -0.01 -0.02 0.07 -0.00 -0.00 0.00 18 6 -0.01 -0.01 0.01 0.02 0.03 -0.11 0.00 -0.00 -0.00 19 6 -0.02 -0.01 0.03 -0.02 -0.02 0.07 -0.00 -0.00 0.00 20 6 0.04 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.00 21 6 0.02 0.03 -0.01 0.02 0.02 -0.09 0.00 0.00 -0.00 22 1 0.00 -0.01 0.12 -0.11 -0.13 0.45 -0.00 -0.00 0.01 23 1 0.02 -0.08 0.12 0.04 0.05 -0.17 0.01 -0.00 -0.00 24 1 0.01 0.02 -0.20 0.09 0.11 -0.39 0.00 0.00 -0.01 25 1 0.01 0.02 -0.09 -0.14 -0.16 0.58 -0.00 -0.01 0.02 26 1 -0.04 -0.11 0.25 0.08 0.10 -0.36 0.00 0.00 -0.01 27 8 -0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 -0.19 -0.10 -0.13 -0.02 -0.01 0.01 -0.03 -0.02 0.02 29 1 0.19 -0.16 0.26 -0.04 -0.02 0.02 0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 999.5949 1008.8190 1012.2966 Red. masses -- 3.5232 1.3461 1.3648 Frc consts -- 2.0741 0.8071 0.8240 IR Inten -- 57.6768 0.6624 4.8542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.14 0.00 -0.00 -0.02 -0.01 -0.02 -0.02 -0.01 2 6 0.22 0.20 -0.07 0.01 0.02 -0.00 0.02 0.03 -0.00 3 6 0.17 0.02 -0.02 0.01 0.00 -0.00 0.02 -0.01 -0.01 4 6 0.01 -0.04 0.09 0.01 -0.01 0.00 -0.02 0.07 0.04 5 6 -0.12 -0.06 0.12 -0.01 0.01 0.02 0.02 -0.10 -0.03 6 6 0.00 -0.03 -0.04 -0.00 -0.02 -0.01 -0.02 0.07 0.03 7 6 -0.05 0.05 -0.09 -0.01 0.01 -0.00 0.01 -0.04 -0.03 8 6 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 9 1 -0.07 -0.04 -0.12 -0.00 0.01 -0.01 0.02 -0.11 -0.06 10 1 -0.02 -0.06 -0.14 0.01 -0.05 -0.03 -0.08 0.25 0.10 11 1 -0.07 0.25 -0.03 -0.03 0.09 0.03 0.13 -0.38 -0.20 12 1 -0.18 -0.24 -0.04 0.02 -0.11 -0.04 -0.19 0.51 0.25 13 1 -0.01 -0.04 0.12 -0.02 0.07 0.04 0.14 -0.45 -0.21 14 8 -0.07 -0.03 -0.03 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 15 6 -0.06 0.01 0.07 -0.02 -0.00 0.02 0.01 -0.00 0.02 16 6 -0.03 0.03 -0.02 -0.00 0.01 -0.02 0.01 0.00 -0.01 17 6 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 18 6 -0.01 -0.04 0.01 0.01 0.00 -0.04 0.00 0.00 -0.00 19 6 0.02 -0.00 -0.04 -0.02 -0.02 0.07 -0.00 0.00 0.01 20 6 0.02 -0.00 0.04 0.03 0.03 -0.10 -0.00 0.00 -0.02 21 6 0.02 0.03 0.01 -0.02 -0.02 0.08 -0.01 -0.01 0.01 22 1 0.04 0.01 0.06 0.13 0.15 -0.50 0.02 0.02 -0.10 23 1 0.08 0.04 -0.17 -0.13 -0.16 0.58 -0.03 -0.02 0.09 24 1 -0.03 -0.07 0.20 0.10 0.11 -0.41 0.02 0.03 -0.05 25 1 0.04 -0.00 -0.13 -0.06 -0.08 0.24 -0.00 -0.01 0.04 26 1 -0.02 -0.03 -0.02 0.02 0.03 -0.10 0.00 0.01 -0.02 27 8 0.04 0.02 0.00 0.01 0.00 -0.00 0.00 0.01 0.00 28 1 -0.29 -0.17 0.35 -0.01 -0.01 0.04 -0.02 -0.01 0.03 29 1 -0.45 -0.03 -0.05 -0.01 0.02 -0.03 -0.11 -0.01 -0.01 40 41 42 A A A Frequencies -- 1020.3393 1020.5529 1040.7728 Red. masses -- 6.0545 6.1691 3.4675 Frc consts -- 3.7138 3.7857 2.2130 IR Inten -- 0.7374 9.7824 38.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.01 0.00 0.01 0.11 -0.06 0.02 2 6 -0.04 0.00 0.02 0.07 0.02 -0.02 -0.05 0.05 0.04 3 6 -0.02 -0.02 -0.00 0.02 0.01 0.00 -0.02 -0.03 -0.02 4 6 -0.02 0.02 -0.03 -0.16 0.10 -0.33 -0.02 0.02 -0.01 5 6 0.02 0.00 -0.02 -0.04 -0.02 0.04 0.02 0.01 -0.02 6 6 0.02 0.01 0.01 0.38 0.08 0.07 0.02 0.00 0.01 7 6 0.01 -0.01 0.01 -0.02 0.02 -0.05 0.00 -0.01 0.02 8 6 -0.01 -0.01 0.02 -0.21 -0.20 0.27 -0.01 0.00 0.01 9 1 0.02 -0.04 0.02 -0.17 -0.18 0.33 0.04 -0.06 0.00 10 1 -0.01 0.01 0.03 -0.02 -0.02 -0.05 -0.02 0.00 0.03 11 1 0.03 -0.03 0.01 0.38 0.13 0.07 0.02 -0.02 0.02 12 1 0.02 0.06 0.01 -0.05 -0.07 -0.01 0.00 0.05 -0.00 13 1 0.00 -0.04 -0.06 -0.16 0.16 -0.33 -0.01 -0.09 -0.05 14 8 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.02 15 6 -0.02 -0.00 -0.02 0.01 -0.00 0.02 -0.13 0.03 -0.06 16 6 -0.04 0.03 0.00 0.01 -0.00 -0.00 -0.12 0.08 0.01 17 6 -0.35 -0.09 -0.10 0.02 0.00 0.01 0.07 0.08 0.03 18 6 0.00 0.00 -0.01 0.00 0.01 0.00 -0.10 -0.20 -0.08 19 6 0.27 -0.27 -0.01 -0.01 0.01 0.00 0.03 -0.05 -0.01 20 6 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.23 0.11 0.09 21 6 0.08 0.36 0.12 -0.00 -0.02 -0.00 -0.07 -0.03 -0.03 22 1 0.10 0.37 0.14 0.01 -0.01 -0.03 -0.35 0.03 -0.03 23 1 0.02 0.01 0.01 -0.01 -0.01 0.01 0.17 0.35 0.12 24 1 0.27 -0.30 -0.04 -0.01 0.02 -0.01 -0.01 -0.12 -0.02 25 1 -0.05 -0.01 0.02 0.01 0.01 0.01 -0.40 -0.12 -0.14 26 1 -0.33 -0.18 -0.16 0.02 -0.00 0.00 -0.01 0.27 0.10 27 8 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.00 28 1 0.08 0.01 0.03 -0.09 -0.04 -0.00 0.14 -0.00 0.21 29 1 0.11 0.07 -0.04 -0.09 -0.05 0.04 0.24 0.19 -0.12 43 44 45 A A A Frequencies -- 1049.0127 1059.1441 1106.2565 Red. masses -- 2.0640 2.1656 1.5991 Frc consts -- 1.3382 1.4314 1.1530 IR Inten -- 0.9490 19.3621 4.1538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.10 0.06 -0.02 0.01 0.00 -0.01 2 6 0.04 0.02 -0.02 0.05 -0.06 -0.04 -0.01 -0.00 0.01 3 6 0.01 0.00 -0.00 0.01 0.03 0.02 -0.05 0.01 -0.05 4 6 -0.04 -0.05 0.07 0.01 -0.02 0.01 0.09 0.01 0.05 5 6 0.02 0.08 -0.15 -0.01 -0.00 0.01 -0.04 -0.02 0.02 6 6 0.12 0.03 0.02 -0.00 0.00 -0.00 0.00 0.03 -0.07 7 6 0.01 -0.07 0.16 -0.00 0.00 -0.00 0.06 -0.02 0.08 8 6 -0.04 0.02 -0.08 0.00 -0.00 -0.01 -0.10 -0.04 0.02 9 1 -0.32 0.03 -0.28 -0.06 0.05 -0.02 -0.34 -0.04 -0.15 10 1 -0.32 -0.23 0.28 0.00 -0.01 -0.01 0.25 0.07 0.02 11 1 0.14 0.03 0.02 -0.00 0.01 -0.02 0.03 0.22 -0.45 12 1 -0.29 0.09 -0.39 -0.02 -0.03 -0.02 -0.22 -0.02 -0.11 13 1 -0.38 -0.21 0.19 -0.01 0.06 0.04 0.50 0.20 -0.10 14 8 -0.01 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.00 0.02 15 6 -0.01 -0.00 0.01 0.14 -0.04 0.06 -0.00 -0.00 0.01 16 6 -0.00 0.00 -0.00 0.11 -0.07 -0.01 -0.00 -0.02 -0.01 17 6 -0.00 -0.00 0.00 -0.01 0.06 0.02 0.04 -0.02 0.00 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.02 0.00 0.04 0.01 19 6 -0.00 0.00 0.00 0.10 -0.08 0.00 -0.02 -0.02 -0.01 20 6 -0.00 -0.00 -0.00 0.00 0.07 0.02 0.02 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.07 -0.03 -0.02 -0.02 0.03 0.01 22 1 0.02 -0.00 -0.01 -0.39 0.07 -0.11 -0.18 0.08 -0.02 23 1 -0.00 -0.02 -0.00 -0.11 0.40 0.10 0.05 -0.09 -0.01 24 1 -0.00 0.01 -0.00 0.14 -0.05 0.02 -0.13 -0.13 -0.07 25 1 0.02 0.00 0.01 -0.36 0.04 -0.07 -0.07 0.06 -0.00 26 1 0.01 -0.02 -0.01 -0.11 0.37 0.06 0.08 -0.12 -0.02 27 8 0.00 0.00 -0.00 -0.02 0.03 -0.00 -0.00 0.01 0.00 28 1 -0.06 -0.03 0.03 -0.08 0.02 -0.24 -0.01 -0.00 0.01 29 1 -0.07 -0.03 0.01 -0.29 -0.22 0.14 0.01 0.02 -0.02 46 47 48 A A A Frequencies -- 1106.9175 1173.8874 1185.4236 Red. masses -- 1.5939 1.4321 1.1426 Frc consts -- 1.1506 1.1627 0.9460 IR Inten -- 2.9987 54.6605 2.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 2 6 -0.00 -0.01 0.00 -0.03 0.07 0.03 -0.01 0.00 0.01 3 6 -0.02 0.01 -0.02 0.04 -0.01 -0.01 0.01 0.00 -0.00 4 6 0.03 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 5 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.02 -0.00 0.02 6 6 0.00 0.01 -0.03 0.01 0.00 -0.01 0.00 0.02 -0.03 7 6 0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.02 -0.01 0.01 8 6 -0.04 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.13 -0.01 -0.06 -0.05 -0.00 -0.04 0.01 -0.00 0.01 10 1 0.09 0.03 0.01 -0.02 -0.01 -0.00 -0.16 -0.08 0.05 11 1 0.01 0.09 -0.17 0.01 0.02 -0.05 0.02 0.15 -0.30 12 1 -0.09 -0.01 -0.04 0.01 -0.01 0.02 0.21 -0.01 0.16 13 1 0.19 0.08 -0.03 -0.04 -0.05 0.01 -0.12 -0.06 0.04 14 8 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 15 6 -0.01 -0.00 -0.01 -0.03 0.03 -0.03 0.00 0.00 -0.00 16 6 -0.01 0.06 0.02 0.10 -0.10 0.01 0.01 -0.02 -0.00 17 6 -0.10 0.04 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 18 6 0.00 -0.10 -0.03 -0.01 0.04 0.01 0.04 -0.00 0.01 19 6 0.05 0.06 0.03 0.03 0.00 0.01 -0.04 -0.04 -0.02 20 6 -0.05 0.01 -0.01 -0.05 -0.02 -0.02 -0.02 0.05 0.01 21 6 0.05 -0.09 -0.01 0.00 -0.01 -0.00 0.02 -0.00 0.00 22 1 0.50 -0.21 0.06 -0.20 0.03 -0.03 0.18 -0.05 0.03 23 1 -0.12 0.22 0.03 -0.04 -0.04 -0.02 -0.15 0.44 0.09 24 1 0.33 0.35 0.18 0.14 0.12 0.07 -0.38 -0.39 -0.20 25 1 0.20 -0.16 0.00 -0.07 0.05 0.00 0.34 -0.08 0.06 26 1 -0.20 0.31 0.04 -0.08 0.25 0.04 -0.03 0.11 0.02 27 8 -0.00 -0.02 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 28 1 0.04 0.01 -0.05 -0.48 -0.22 0.10 -0.04 -0.02 -0.00 29 1 0.01 -0.01 0.02 0.62 0.28 -0.17 0.08 0.04 -0.02 49 50 51 A A A Frequencies -- 1185.5797 1200.8914 1204.9627 Red. masses -- 1.1441 1.2436 1.1557 Frc consts -- 0.9475 1.0567 0.9886 IR Inten -- 1.4857 72.4663 3.4158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 2 6 0.01 0.02 0.00 0.05 0.03 -0.01 0.01 -0.01 -0.01 3 6 -0.01 -0.01 0.00 -0.08 -0.02 -0.01 -0.01 0.00 -0.00 4 6 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 5 6 -0.04 0.00 -0.04 -0.01 0.02 -0.04 -0.01 0.00 -0.01 6 6 -0.01 -0.03 0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 6 0.03 0.02 -0.01 -0.04 -0.03 0.03 -0.01 -0.01 0.01 8 6 0.00 0.00 -0.00 0.05 0.00 0.03 0.02 0.00 0.01 9 1 -0.04 0.00 -0.03 0.47 -0.01 0.34 0.13 -0.00 0.09 10 1 0.29 0.14 -0.10 -0.44 -0.22 0.17 -0.14 -0.07 0.05 11 1 -0.04 -0.26 0.53 -0.01 0.04 -0.08 -0.00 0.01 -0.01 12 1 -0.37 0.02 -0.29 -0.17 0.02 -0.16 -0.08 0.00 -0.06 13 1 0.20 0.09 -0.07 0.38 0.18 -0.14 0.11 0.06 -0.04 14 8 -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 -0.00 0.01 -0.01 0.00 0.00 16 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.03 0.06 0.01 18 6 0.02 0.00 0.00 -0.02 0.01 -0.00 0.06 -0.02 0.01 19 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 20 6 -0.01 0.03 0.00 -0.01 0.01 0.00 0.01 -0.04 -0.01 21 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.04 0.01 -0.01 22 1 0.10 -0.03 0.02 0.12 -0.03 0.02 -0.42 0.11 -0.07 23 1 -0.09 0.25 0.05 -0.04 0.11 0.02 0.12 -0.36 -0.07 24 1 -0.20 -0.21 -0.11 0.02 0.02 0.01 -0.03 -0.04 -0.02 25 1 0.18 -0.04 0.03 -0.16 0.05 -0.02 0.54 -0.15 0.08 26 1 -0.02 0.07 0.01 0.04 -0.10 -0.02 -0.16 0.44 0.08 27 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.11 -0.05 0.02 -0.18 -0.07 0.06 0.08 0.03 -0.02 29 1 0.07 0.03 -0.02 0.00 -0.02 0.01 -0.10 -0.04 0.03 52 53 54 A A A Frequencies -- 1218.7639 1291.3530 1322.1365 Red. masses -- 2.2810 2.7848 2.1037 Frc consts -- 1.9963 2.7361 2.1667 IR Inten -- 74.9803 160.4826 136.0172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.02 -0.06 0.04 -0.02 0.18 0.08 -0.05 2 6 -0.14 -0.07 0.02 -0.04 0.02 0.01 -0.12 -0.06 0.05 3 6 0.23 0.05 0.05 0.03 -0.02 0.04 0.07 -0.02 0.10 4 6 0.06 0.02 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.02 5 6 -0.08 -0.04 0.02 -0.01 -0.00 -0.01 -0.04 -0.01 -0.01 6 6 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 7 6 -0.08 -0.01 -0.04 0.01 0.01 -0.01 0.01 0.02 -0.04 8 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.01 -0.00 9 1 -0.04 0.01 -0.04 -0.07 0.02 -0.06 -0.20 0.01 -0.17 10 1 -0.41 -0.16 0.07 -0.07 -0.03 0.01 -0.23 -0.09 0.04 11 1 0.02 0.03 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.01 12 1 -0.45 -0.03 -0.25 0.02 -0.00 0.02 0.04 -0.01 0.05 13 1 0.14 0.07 -0.03 0.03 0.01 -0.02 0.10 0.05 -0.05 14 8 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.02 -0.05 15 6 0.02 0.01 -0.04 0.27 -0.09 0.04 -0.03 -0.01 0.03 16 6 -0.00 0.00 0.01 -0.12 0.18 0.02 -0.03 -0.06 -0.03 17 6 0.00 -0.01 -0.00 -0.02 0.03 0.00 0.00 0.02 0.01 18 6 -0.01 0.00 -0.00 0.00 -0.07 -0.02 0.03 0.00 0.01 19 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 20 6 0.00 0.00 0.00 0.06 -0.01 0.01 -0.01 0.03 0.01 21 6 0.00 0.00 -0.00 -0.06 0.01 -0.01 0.03 0.00 0.01 22 1 0.04 -0.01 0.02 0.02 -0.01 0.00 0.10 -0.02 0.01 23 1 -0.01 0.05 0.01 0.12 -0.17 -0.02 0.03 -0.08 -0.02 24 1 -0.01 -0.01 -0.00 -0.04 -0.03 -0.02 0.01 0.02 0.01 25 1 -0.06 0.02 -0.01 0.23 -0.13 0.02 -0.11 0.04 -0.01 26 1 0.03 -0.09 -0.01 0.09 -0.31 -0.07 -0.03 0.12 0.02 27 8 0.00 0.01 0.01 -0.05 -0.04 -0.02 -0.00 0.00 -0.01 28 1 0.48 0.20 -0.17 -0.62 -0.24 -0.06 -0.52 -0.21 0.26 29 1 0.22 0.13 -0.08 0.35 0.14 -0.08 -0.46 -0.29 0.18 55 56 57 A A A Frequencies -- 1334.2278 1334.3414 1356.6741 Red. masses -- 4.2214 4.6770 1.5164 Frc consts -- 4.4275 4.9063 1.6444 IR Inten -- 42.3261 13.1172 8.8202 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 -0.03 -0.04 -0.03 0.03 -0.01 -0.00 0.01 2 6 -0.07 -0.03 0.03 0.09 0.04 -0.03 0.00 0.00 -0.00 3 6 0.03 0.04 -0.06 -0.05 -0.14 0.28 -0.00 0.00 -0.01 4 6 -0.04 -0.02 0.01 0.13 0.07 -0.06 0.01 0.00 -0.00 5 6 0.04 -0.01 0.04 -0.15 0.02 -0.14 -0.00 -0.00 0.00 6 6 0.00 0.02 -0.05 -0.01 -0.08 0.15 -0.00 -0.00 0.01 7 6 -0.06 -0.02 0.01 0.18 0.09 -0.07 0.00 0.00 0.00 8 6 0.05 -0.00 0.04 -0.14 0.02 -0.12 -0.01 -0.00 -0.00 9 1 -0.04 -0.00 -0.02 -0.11 0.02 -0.11 0.05 -0.00 0.04 10 1 0.04 0.02 -0.02 -0.35 -0.16 0.10 0.02 0.01 -0.01 11 1 -0.00 -0.03 0.06 0.01 0.08 -0.16 0.00 0.01 -0.03 12 1 -0.12 -0.00 -0.07 0.40 0.00 0.27 -0.03 -0.00 -0.02 13 1 -0.01 -0.00 0.00 0.16 0.08 -0.07 -0.05 -0.02 0.02 14 8 0.01 0.01 -0.02 -0.03 -0.00 -0.01 0.00 -0.00 0.01 15 6 -0.08 0.01 0.00 -0.05 0.03 -0.02 0.03 -0.01 0.00 16 6 0.21 0.19 0.10 0.09 0.06 0.04 -0.04 -0.04 -0.02 17 6 0.03 -0.16 -0.04 0.01 -0.06 -0.02 0.06 -0.09 -0.01 18 6 -0.19 0.04 -0.03 -0.07 0.02 -0.01 -0.03 0.02 -0.00 19 6 0.10 0.10 0.05 0.04 0.04 0.02 0.07 0.07 0.04 20 6 0.04 -0.18 -0.04 0.01 -0.07 -0.02 0.03 -0.02 0.00 21 6 -0.14 0.02 -0.03 -0.05 0.01 -0.01 -0.11 0.06 -0.01 22 1 -0.19 0.04 -0.04 -0.10 0.02 -0.02 0.54 -0.11 0.10 23 1 -0.16 0.42 0.08 -0.08 0.18 0.03 0.12 -0.29 -0.05 24 1 -0.10 -0.10 -0.05 -0.03 -0.04 -0.02 -0.20 -0.22 -0.11 25 1 0.39 -0.12 0.05 0.14 -0.04 0.02 -0.21 0.07 -0.03 26 1 0.04 -0.19 -0.05 0.01 -0.05 -0.01 -0.16 0.56 0.12 27 8 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 28 1 -0.24 -0.07 0.20 0.27 0.10 -0.06 -0.01 -0.02 -0.08 29 1 -0.22 -0.20 0.12 0.11 0.08 -0.04 0.00 0.06 -0.04 58 59 60 A A A Frequencies -- 1357.6616 1453.9348 1483.1180 Red. masses -- 1.5070 1.1151 2.1727 Frc consts -- 1.6366 1.3888 2.8158 IR Inten -- 19.4476 22.7424 25.3829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.06 0.01 -0.06 0.00 0.00 -0.01 2 6 0.04 0.02 -0.02 0.01 0.00 0.01 -0.03 -0.01 -0.00 3 6 -0.01 -0.03 0.06 0.00 -0.00 0.01 0.02 0.07 -0.13 4 6 -0.12 -0.04 0.01 -0.01 -0.00 -0.00 0.07 -0.01 0.07 5 6 0.03 0.01 -0.00 0.00 0.00 -0.00 -0.13 -0.03 -0.02 6 6 0.01 0.05 -0.09 0.00 0.00 -0.00 0.00 0.05 -0.10 7 6 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.13 0.03 0.02 8 6 0.09 0.01 0.04 -0.00 0.00 -0.01 -0.08 -0.04 0.04 9 1 -0.46 0.03 -0.37 -0.01 0.00 -0.01 0.07 -0.05 0.16 10 1 -0.20 -0.09 0.05 0.03 0.02 -0.01 -0.33 -0.20 0.19 11 1 -0.01 -0.14 0.29 0.01 0.01 -0.01 -0.04 -0.26 0.53 12 1 0.28 0.00 0.18 0.01 0.00 0.00 0.27 -0.05 0.29 13 1 0.47 0.24 -0.20 0.03 0.02 -0.01 -0.07 -0.08 0.13 14 8 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.00 0.02 15 6 -0.00 0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.01 0.00 16 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.04 0.04 0.02 17 6 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.04 0.01 -0.01 18 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.04 -0.04 -0.00 19 6 0.01 0.01 0.00 0.01 0.00 0.00 0.03 0.03 0.02 20 6 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.04 0.04 0.00 21 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.04 -0.01 22 1 0.04 -0.01 0.01 0.05 -0.02 0.01 -0.06 -0.03 -0.02 23 1 0.01 -0.03 -0.01 0.02 -0.08 -0.02 0.02 -0.16 -0.04 24 1 -0.02 -0.02 -0.01 -0.04 -0.05 -0.02 -0.16 -0.17 -0.09 25 1 -0.02 0.01 -0.00 -0.02 -0.01 -0.00 -0.17 0.01 -0.04 26 1 -0.02 0.05 0.01 -0.01 0.02 -0.01 -0.02 -0.07 -0.03 27 8 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 28 1 0.10 0.03 -0.07 0.12 0.23 0.64 -0.02 0.00 0.02 29 1 0.06 0.07 -0.04 0.40 -0.51 0.28 -0.01 -0.02 0.01 61 62 63 A A A Frequencies -- 1483.6562 1526.1574 1527.6445 Red. masses -- 2.1698 2.1149 2.1271 Frc consts -- 2.8140 2.9023 2.9247 IR Inten -- 11.6920 0.4352 1.4952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 0.01 2 6 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 3 6 0.01 0.03 -0.05 0.13 0.03 0.01 0.02 0.01 0.00 4 6 0.03 -0.00 0.03 -0.08 -0.06 0.08 -0.01 -0.01 0.01 5 6 -0.05 -0.01 -0.01 -0.09 0.03 -0.12 -0.02 0.01 -0.02 6 6 0.00 0.02 -0.04 0.09 0.01 0.03 0.02 0.00 0.01 7 6 0.05 0.01 0.01 -0.10 -0.06 0.07 -0.02 -0.01 0.01 8 6 -0.03 -0.02 0.01 -0.06 0.02 -0.09 -0.01 0.00 -0.02 9 1 0.03 -0.02 0.07 0.40 0.02 0.24 0.07 0.00 0.04 10 1 -0.13 -0.08 0.08 0.42 0.18 -0.10 0.08 0.03 -0.02 11 1 -0.02 -0.11 0.22 0.11 0.04 -0.01 0.02 0.01 -0.01 12 1 0.12 -0.02 0.12 0.40 0.01 0.24 0.07 0.00 0.04 13 1 -0.02 -0.03 0.05 0.40 0.16 -0.08 0.07 0.03 -0.02 14 8 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.03 -0.02 -0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 16 6 -0.10 -0.09 -0.05 -0.02 0.02 0.00 0.11 -0.08 0.00 17 6 0.09 -0.01 0.02 -0.00 -0.02 -0.01 0.01 0.11 0.03 18 6 -0.10 0.09 0.00 0.02 -0.00 0.01 -0.13 0.01 -0.03 19 6 -0.07 -0.08 -0.04 -0.01 0.01 0.00 0.06 -0.08 -0.01 20 6 0.09 -0.09 -0.00 0.00 -0.03 -0.01 -0.00 0.15 0.04 21 6 -0.02 0.09 0.02 0.02 0.00 0.01 -0.12 -0.02 -0.03 22 1 0.15 0.06 0.05 -0.08 0.03 -0.01 0.40 -0.16 0.05 23 1 -0.04 0.37 0.10 -0.04 0.08 0.01 0.19 -0.42 -0.08 24 1 0.39 0.39 0.20 -0.02 0.01 -0.00 0.11 -0.05 0.01 25 1 0.42 -0.04 0.09 -0.08 0.03 -0.01 0.43 -0.15 0.06 26 1 0.05 0.16 0.06 -0.03 0.07 0.01 0.20 -0.42 -0.07 27 8 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.01 0.03 0.09 -0.04 -0.03 -0.02 0.01 -0.02 -0.06 29 1 0.07 -0.07 0.03 -0.04 0.01 -0.01 -0.07 0.05 -0.03 64 65 66 A A A Frequencies -- 1617.7766 1618.4430 1636.0548 Red. masses -- 5.1927 5.2060 5.2763 Frc consts -- 8.0071 8.0343 8.3210 IR Inten -- 11.2227 11.8479 25.6053 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 -0.04 0.01 -0.04 0.00 0.00 0.00 0.03 -0.01 0.04 3 6 0.02 0.12 -0.24 -0.00 -0.01 0.03 -0.18 -0.02 -0.07 4 6 -0.13 -0.10 0.13 0.01 0.01 -0.01 0.27 0.08 0.00 5 6 -0.00 0.08 -0.16 0.00 -0.01 0.02 -0.27 -0.02 -0.13 6 6 -0.04 -0.16 0.31 0.00 0.02 -0.03 0.13 0.02 0.05 7 6 0.10 0.11 -0.18 -0.01 -0.01 0.02 -0.25 -0.08 -0.00 8 6 0.07 -0.06 0.18 -0.01 0.01 -0.02 0.27 0.02 0.14 9 1 -0.32 -0.05 -0.10 0.03 0.01 0.01 -0.31 0.04 -0.29 10 1 -0.28 -0.06 -0.07 0.03 0.01 0.01 0.23 0.16 -0.18 11 1 0.01 0.23 -0.48 -0.00 -0.02 0.05 0.15 0.05 -0.00 12 1 0.16 0.08 -0.06 -0.02 -0.01 0.01 0.26 -0.05 0.28 13 1 0.27 0.09 -0.01 -0.03 -0.01 0.00 -0.26 -0.18 0.20 14 8 0.03 -0.01 0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.02 15 6 0.00 -0.01 -0.00 0.01 -0.06 -0.01 0.00 -0.01 -0.00 16 6 -0.02 -0.02 -0.01 -0.18 -0.18 -0.09 -0.01 0.01 0.00 17 6 0.01 0.02 0.01 0.06 0.18 0.06 0.01 -0.01 -0.00 18 6 -0.02 -0.01 -0.01 -0.21 -0.08 -0.07 -0.01 0.01 -0.00 19 6 0.03 0.02 0.01 0.25 0.22 0.12 0.00 -0.01 -0.00 20 6 -0.01 -0.01 -0.01 -0.11 -0.13 -0.06 -0.01 0.01 0.00 21 6 0.02 0.00 0.01 0.21 0.03 0.06 0.01 -0.01 0.00 22 1 -0.02 0.02 -0.00 -0.25 0.15 -0.02 -0.02 -0.00 -0.00 23 1 -0.02 0.01 -0.00 -0.18 0.04 -0.03 0.00 -0.02 -0.00 24 1 -0.03 -0.04 -0.02 -0.32 -0.38 -0.18 0.01 -0.00 0.00 25 1 0.02 -0.02 -0.00 0.21 -0.21 -0.01 0.01 0.00 0.00 26 1 0.02 -0.03 -0.00 0.22 -0.27 -0.02 -0.01 0.02 0.01 27 8 0.00 0.01 0.00 0.00 0.06 0.02 0.00 0.01 0.00 28 1 -0.00 0.01 0.04 -0.01 -0.02 -0.03 0.03 0.02 -0.01 29 1 0.02 -0.04 0.02 0.00 0.03 -0.02 0.04 0.01 -0.01 67 68 69 A A A Frequencies -- 1637.3520 1730.3865 1746.9313 Red. masses -- 5.3000 11.0767 11.6727 Frc consts -- 8.3716 19.5410 20.9881 IR Inten -- 27.3487 188.9792 197.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.03 -0.03 -0.00 -0.04 -0.03 -0.03 2 6 -0.00 -0.00 -0.00 -0.22 0.14 -0.46 0.20 -0.16 0.48 3 6 -0.01 -0.00 -0.00 -0.02 -0.03 0.06 0.02 0.04 -0.07 4 6 0.01 0.00 -0.00 0.04 0.03 -0.04 -0.04 -0.03 0.04 5 6 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 6 6 0.01 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 7 6 -0.01 -0.00 0.00 -0.04 -0.02 0.01 0.04 0.02 -0.01 8 6 0.01 0.00 0.01 0.04 0.01 -0.00 -0.03 -0.01 0.01 9 1 -0.01 0.00 -0.01 -0.03 0.01 -0.06 0.01 -0.02 0.04 10 1 0.01 0.01 -0.01 0.04 0.02 -0.02 -0.04 -0.02 0.01 11 1 0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.03 12 1 0.01 -0.00 0.01 -0.03 -0.01 0.00 0.04 0.01 0.00 13 1 -0.01 -0.01 0.01 -0.09 -0.03 0.00 0.09 0.02 0.01 14 8 0.00 -0.00 0.00 0.14 -0.10 0.30 -0.14 0.10 -0.31 15 6 -0.00 0.06 0.01 0.11 0.50 0.15 0.15 0.49 0.19 16 6 0.11 -0.16 -0.02 -0.06 -0.05 -0.02 -0.07 -0.05 -0.03 17 6 -0.14 0.27 0.04 0.04 -0.02 0.00 0.04 -0.02 0.00 18 6 0.21 -0.14 0.01 -0.04 0.01 -0.01 -0.04 0.01 -0.01 19 6 -0.08 0.12 0.02 0.02 0.01 0.01 0.02 0.01 0.01 20 6 0.15 -0.25 -0.04 -0.03 0.00 -0.01 -0.02 -0.00 -0.01 21 6 -0.23 0.15 -0.01 0.06 0.00 0.02 0.06 0.01 0.02 22 1 0.36 0.02 0.09 -0.08 0.05 -0.01 -0.07 0.06 -0.00 23 1 -0.05 0.37 0.09 -0.03 0.02 -0.00 -0.03 0.03 0.00 24 1 -0.14 0.08 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 25 1 -0.31 -0.01 -0.08 0.05 -0.01 0.01 0.04 -0.01 0.01 26 1 0.09 -0.42 -0.10 0.01 0.06 0.01 0.01 0.05 0.03 27 8 -0.01 -0.02 -0.01 -0.08 -0.32 -0.11 -0.08 -0.33 -0.12 28 1 0.04 0.01 -0.00 0.07 0.07 0.21 0.24 0.10 -0.08 29 1 -0.03 0.01 -0.01 -0.18 -0.19 0.10 -0.06 0.09 -0.08 70 71 72 A A A Frequencies -- 3043.3331 3088.5780 3163.2640 Red. masses -- 1.0608 1.0995 1.0859 Frc consts -- 5.7887 6.1795 6.4017 IR Inten -- 7.8958 5.4777 0.2708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 0.03 -0.08 -0.02 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 8 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 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.04 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.01 21 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 22 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.11 0.04 23 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.46 -0.12 -0.14 24 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.50 -0.47 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.46 0.15 26 1 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.15 -0.04 -0.05 27 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 0.23 -0.47 0.08 -0.37 0.74 -0.17 0.00 -0.00 0.00 29 1 -0.01 0.45 0.72 0.00 0.26 0.45 0.00 -0.00 -0.01 73 74 75 A A A Frequencies -- 3164.7054 3173.8003 3174.8355 Red. masses -- 1.0860 1.0889 1.0889 Frc consts -- 6.4083 6.4623 6.4664 IR Inten -- 0.0980 6.9827 7.3225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 5 6 0.02 0.02 -0.03 -0.00 -0.00 0.00 0.03 0.03 -0.04 6 6 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.02 -0.01 0.04 0.00 -0.00 0.00 -0.02 0.02 -0.05 8 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.02 9 1 -0.09 -0.09 0.12 -0.00 -0.00 0.00 0.18 0.17 -0.24 10 1 -0.21 0.14 -0.43 -0.00 0.00 -0.00 0.27 -0.18 0.56 11 1 0.65 0.15 0.12 -0.00 -0.00 -0.00 0.05 0.01 0.01 12 1 -0.26 -0.24 0.34 0.00 0.00 -0.00 -0.35 -0.32 0.45 13 1 -0.05 0.03 -0.10 0.00 -0.00 0.00 -0.08 0.05 -0.16 14 8 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 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.02 -0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.00 -0.00 -0.00 -0.03 -0.17 -0.06 -0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 0.61 0.16 0.19 0.01 0.00 0.00 24 1 -0.00 0.00 0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.13 0.61 0.20 0.00 0.01 0.00 26 1 -0.00 0.00 -0.00 -0.29 -0.08 -0.09 -0.00 -0.00 -0.00 27 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 29 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 3183.2028 3184.0493 3193.4013 Red. masses -- 1.0927 1.0925 1.0940 Frc consts -- 6.5237 6.5258 6.5734 IR Inten -- 23.9292 15.3312 7.0843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.02 5 6 -0.00 -0.00 0.00 -0.02 -0.02 0.03 -0.00 -0.00 0.01 6 6 -0.00 -0.00 -0.00 -0.06 -0.01 -0.01 -0.02 -0.01 -0.00 7 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.04 8 6 -0.00 -0.00 0.00 -0.02 -0.02 0.03 0.04 0.03 -0.05 9 1 0.02 0.02 -0.02 0.25 0.24 -0.34 -0.41 -0.38 0.54 10 1 0.01 -0.00 0.01 0.09 -0.06 0.19 0.22 -0.14 0.45 11 1 0.04 0.01 0.01 0.64 0.15 0.12 0.26 0.06 0.04 12 1 0.02 0.02 -0.02 0.24 0.22 -0.31 0.04 0.03 -0.05 13 1 0.01 -0.00 0.01 0.10 -0.07 0.21 0.09 -0.06 0.18 14 8 -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 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.04 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 1 -0.05 -0.21 -0.07 0.00 0.02 0.01 -0.00 -0.01 -0.00 23 1 0.42 0.12 0.13 -0.03 -0.01 -0.01 0.00 0.00 0.00 24 1 0.49 -0.46 -0.02 -0.03 0.03 0.00 0.00 -0.00 -0.00 25 1 -0.06 -0.25 -0.08 0.00 0.02 0.01 -0.00 -0.01 -0.00 26 1 0.42 0.12 0.13 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 27 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 29 1 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 79 80 81 A A A Frequencies -- 3193.5646 3199.2052 3199.4668 Red. masses -- 1.0938 1.0936 1.0933 Frc consts -- 6.5723 6.5944 6.5942 IR Inten -- 10.4291 7.3884 4.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.04 0.02 -0.07 -0.00 0.00 -0.01 5 6 0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 9 1 -0.01 -0.01 0.01 0.05 0.05 -0.07 0.00 0.00 -0.01 10 1 0.00 -0.00 0.01 -0.05 0.03 -0.10 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 -0.13 -0.03 -0.03 -0.02 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.18 -0.16 0.23 -0.02 -0.02 0.03 13 1 0.00 -0.00 0.00 0.40 -0.24 0.78 0.05 -0.03 0.09 14 8 -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 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.07 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 18 6 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 19 6 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.01 21 6 -0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.02 22 1 0.04 0.18 0.06 -0.02 -0.10 -0.03 0.17 0.86 0.29 23 1 -0.06 -0.02 -0.02 -0.03 -0.01 -0.01 0.29 0.07 0.09 24 1 -0.17 0.16 0.00 -0.01 0.01 0.00 0.09 -0.09 -0.00 25 1 0.10 0.46 0.15 0.00 0.01 0.00 -0.02 -0.10 -0.03 26 1 0.75 0.21 0.22 0.01 0.00 0.00 -0.09 -0.02 -0.03 27 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 224.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1499.520334 8346.553727 8877.538230 X 0.999992 -0.003142 0.002582 Y 0.003199 0.999744 -0.022412 Z -0.002511 0.022420 0.999745 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05776 0.01038 0.00976 Rotational constants (GHZ): 1.20355 0.21623 0.20329 Zero-point vibrational energy 598834.3 (Joules/Mol) 143.12483 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.71 41.98 46.76 91.74 150.25 (Kelvin) 208.96 218.17 256.90 328.67 434.33 540.50 590.41 591.49 606.94 626.81 654.75 682.72 831.70 861.32 896.47 912.03 912.93 1004.65 1010.76 1012.95 1085.04 1104.31 1114.66 1231.51 1235.11 1237.34 1337.91 1365.87 1386.69 1423.66 1427.56 1438.19 1451.47 1456.47 1468.04 1468.35 1497.44 1509.30 1523.87 1591.66 1592.61 1688.96 1705.56 1705.78 1727.81 1733.67 1753.53 1857.97 1902.26 1919.66 1919.82 1951.95 1953.37 2091.89 2133.88 2134.65 2195.80 2197.94 2327.62 2328.58 2353.92 2355.78 2489.64 2513.44 4378.68 4443.77 4551.23 4553.31 4566.39 4567.88 4579.92 4581.14 4594.59 4594.83 4602.94 4603.32 Zero-point correction= 0.228084 (Hartree/Particle) Thermal correction to Energy= 0.242217 Thermal correction to Enthalpy= 0.243161 Thermal correction to Gibbs Free Energy= 0.183897 Sum of electronic and zero-point Energies= -729.256405 Sum of electronic and thermal Energies= -729.242271 Sum of electronic and thermal Enthalpies= -729.241327 Sum of electronic and thermal Free Energies= -729.300592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 151.994 54.292 124.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.123 Rotational 0.889 2.981 33.074 Vibrational 150.216 48.330 49.536 Vibration 1 0.593 1.986 7.019 Vibration 2 0.593 1.984 5.885 Vibration 3 0.594 1.983 5.671 Vibration 4 0.597 1.972 4.337 Vibration 5 0.605 1.946 3.370 Vibration 6 0.617 1.908 2.734 Vibration 7 0.619 1.901 2.652 Vibration 8 0.629 1.869 2.343 Vibration 9 0.651 1.798 1.891 Vibration 10 0.694 1.670 1.406 Vibration 11 0.747 1.522 1.057 Vibration 12 0.775 1.448 0.925 Vibration 13 0.775 1.446 0.923 Vibration 14 0.784 1.423 0.886 Vibration 15 0.796 1.392 0.840 Vibration 16 0.813 1.350 0.781 Vibration 17 0.831 1.307 0.725 Vibration 18 0.935 1.079 0.489 Vibration 19 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.259098D-84 -84.586535 -194.767695 Total V=0 0.211203D+21 20.324701 46.799353 Vib (Bot) 0.520803D-99 -99.283326 -228.608307 Vib (Bot) 1 0.125702D+02 1.099343 2.531331 Vib (Bot) 2 0.709713D+01 0.851083 1.959690 Vib (Bot) 3 0.636957D+01 0.804110 1.851533 Vib (Bot) 4 0.323721D+01 0.510171 1.174711 Vib (Bot) 5 0.196352D+01 0.293035 0.674737 Vib (Bot) 6 0.139806D+01 0.145527 0.335089 Vib (Bot) 7 0.133655D+01 0.125986 0.290093 Vib (Bot) 8 0.112542D+01 0.051316 0.118160 Vib (Bot) 9 0.862797D+00 -0.064091 -0.147576 Vib (Bot) 10 0.629316D+00 -0.201131 -0.463122 Vib (Bot) 11 0.482744D+00 -0.316283 -0.728268 Vib (Bot) 12 0.431026D+00 -0.365496 -0.841587 Vib (Bot) 13 0.430003D+00 -0.366529 -0.843963 Vib (Bot) 14 0.415655D+00 -0.381267 -0.877900 Vib (Bot) 15 0.398174D+00 -0.399927 -0.920866 Vib (Bot) 16 0.375278D+00 -0.425646 -0.980087 Vib (Bot) 17 0.354115D+00 -0.450855 -1.038133 Vib (Bot) 18 0.264122D+00 -0.578195 -1.331343 Vib (Bot) 19 0.249774D+00 -0.602453 -1.387200 Vib (V=0) 0.424531D+06 5.627910 12.958741 Vib (V=0) 1 0.130802D+02 1.116613 2.571097 Vib (V=0) 2 0.761472D+01 0.881654 2.030083 Vib (V=0) 3 0.688917D+01 0.838167 1.929950 Vib (V=0) 4 0.377559D+01 0.576985 1.328558 Vib (V=0) 5 0.252618D+01 0.402464 0.926707 Vib (V=0) 6 0.198478D+01 0.297713 0.685510 Vib (V=0) 7 0.192701D+01 0.284885 0.655972 Vib (V=0) 8 0.173149D+01 0.238421 0.548985 Vib (V=0) 9 0.149721D+01 0.175281 0.403600 Vib (V=0) 10 0.130376D+01 0.115199 0.265256 Vib (V=0) 11 0.119501D+01 0.077372 0.178157 Vib (V=0) 12 0.116014D+01 0.064510 0.148540 Vib (V=0) 13 0.115947D+01 0.064260 0.147964 Vib (V=0) 14 0.115021D+01 0.060776 0.139942 Vib (V=0) 15 0.113917D+01 0.056590 0.130303 Vib (V=0) 16 0.112517D+01 0.051217 0.117932 Vib (V=0) 17 0.111270D+01 0.046377 0.106787 Vib (V=0) 18 0.106547D+01 0.027543 0.063420 Vib (V=0) 19 0.105892D+01 0.024861 0.057246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131847D+09 8.120069 18.697151 Rotational 0.377330D+07 6.576722 15.143461 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031083 -0.000037771 0.000010194 2 6 -0.000021635 0.000011844 -0.000030135 3 6 0.000020071 -0.000002667 0.000007490 4 6 0.000017857 0.000003196 0.000003894 5 6 -0.000002191 0.000004773 -0.000015488 6 6 -0.000010782 0.000001674 -0.000009620 7 6 -0.000016233 -0.000005026 0.000004688 8 6 0.000003067 -0.000003126 0.000014765 9 1 0.000002740 0.000004444 -0.000002519 10 1 0.000005734 0.000002909 -0.000001374 11 1 0.000004714 -0.000000797 0.000003564 12 1 0.000001082 -0.000002088 0.000006198 13 1 -0.000005892 -0.000001775 0.000001264 14 8 0.000009577 0.000008774 -0.000008373 15 6 -0.000000405 -0.000032158 -0.000011659 16 6 0.000005721 0.000045084 0.000016575 17 6 -0.000008664 -0.000028843 -0.000013658 18 6 -0.000002669 0.000017276 0.000006897 19 6 -0.000001730 0.000015404 0.000002984 20 6 0.000016854 -0.000002224 0.000008110 21 6 -0.000001531 -0.000018484 -0.000007547 22 1 -0.000002328 0.000003606 0.000000414 23 1 -0.000006150 -0.000001009 -0.000001630 24 1 0.000000023 -0.000005094 -0.000004084 25 1 0.000003038 -0.000005715 -0.000001905 26 1 0.000005204 -0.000003099 0.000005349 27 8 0.000001233 0.000003526 0.000007715 28 1 0.000010935 0.000018867 0.000006674 29 1 0.000003447 0.000008498 0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045084 RMS 0.000012289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031897 RMS 0.000006588 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 --- 0.00087 0.00245 0.00350 0.00632 0.01476 Eigenvalues --- 0.01483 0.01696 0.01703 0.01751 0.01754 Eigenvalues --- 0.02151 0.02161 0.02324 0.02344 0.02481 Eigenvalues --- 0.02498 0.02678 0.02693 0.02807 0.02816 Eigenvalues --- 0.02824 0.02838 0.03368 0.03646 0.04318 Eigenvalues --- 0.04737 0.07719 0.10645 0.10904 0.10909 Eigenvalues --- 0.11361 0.11362 0.11807 0.11868 0.12410 Eigenvalues --- 0.12418 0.12711 0.12717 0.15529 0.18348 Eigenvalues --- 0.18481 0.19144 0.19272 0.19518 0.19663 Eigenvalues --- 0.19668 0.19810 0.20150 0.21981 0.24388 Eigenvalues --- 0.25135 0.27680 0.27940 0.31518 0.31830 Eigenvalues --- 0.33007 0.33350 0.33771 0.34088 0.35493 Eigenvalues --- 0.35519 0.35541 0.35556 0.35753 0.35775 Eigenvalues --- 0.36460 0.36509 0.36688 0.36734 0.41148 Eigenvalues --- 0.41176 0.41600 0.41683 0.45518 0.45574 Eigenvalues --- 0.45966 0.46013 0.50414 0.50461 0.81126 Eigenvalues --- 0.81854 Angle between quadratic step and forces= 77.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066760 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88968 -0.00003 0.00000 -0.00015 -0.00015 2.88954 R2 2.88375 -0.00001 0.00000 -0.00004 -0.00004 2.88371 R3 2.06373 0.00002 0.00000 0.00008 0.00008 2.06380 R4 2.06683 -0.00000 0.00000 -0.00001 -0.00001 2.06682 R5 2.83083 0.00002 0.00000 0.00010 0.00010 2.83093 R6 2.29282 -0.00001 0.00000 -0.00001 -0.00001 2.29280 R7 2.64507 -0.00000 0.00000 -0.00000 -0.00000 2.64507 R8 2.64250 -0.00000 0.00000 -0.00001 -0.00001 2.64249 R9 2.61975 -0.00001 0.00000 -0.00002 -0.00002 2.61972 R10 2.04521 0.00001 0.00000 0.00002 0.00002 2.04523 R11 2.63348 -0.00001 0.00000 -0.00002 -0.00002 2.63346 R12 2.04728 0.00001 0.00000 0.00002 0.00002 2.04730 R13 2.62803 -0.00001 0.00000 -0.00002 -0.00002 2.62801 R14 2.04770 0.00001 0.00000 0.00002 0.00002 2.04772 R15 2.62703 -0.00001 0.00000 -0.00002 -0.00002 2.62701 R16 2.04704 0.00001 0.00000 0.00002 0.00002 2.04706 R17 2.04527 0.00000 0.00000 0.00002 0.00002 2.04529 R18 2.82251 -0.00002 0.00000 -0.00011 -0.00011 2.82240 R19 2.29515 0.00000 0.00000 0.00001 0.00001 2.29516 R20 2.64113 0.00002 0.00000 0.00006 0.00006 2.64119 R21 2.64488 0.00000 0.00000 0.00001 0.00001 2.64489 R22 2.62629 -0.00001 0.00000 -0.00004 -0.00004 2.62625 R23 2.04502 0.00001 0.00000 0.00003 0.00003 2.04505 R24 2.62791 -0.00001 0.00000 -0.00000 -0.00000 2.62790 R25 2.04711 0.00001 0.00000 0.00002 0.00002 2.04713 R26 2.63359 -0.00001 0.00000 -0.00004 -0.00004 2.63356 R27 2.04785 0.00001 0.00000 0.00002 0.00002 2.04787 R28 2.61931 -0.00001 0.00000 -0.00002 -0.00002 2.61929 R29 2.04739 0.00001 0.00000 0.00002 0.00002 2.04741 R30 2.04510 0.00000 0.00000 0.00001 0.00001 2.04511 A1 1.97572 -0.00001 0.00000 -0.00002 -0.00002 1.97570 A2 1.89810 -0.00001 0.00000 -0.00011 -0.00011 1.89799 A3 1.90707 0.00000 0.00000 0.00008 0.00008 1.90715 A4 1.86274 0.00001 0.00000 0.00000 0.00000 1.86275 A5 1.94403 0.00000 0.00000 0.00012 0.00012 1.94415 A6 1.87238 -0.00000 0.00000 -0.00008 -0.00008 1.87230 A7 2.06247 0.00001 0.00000 0.00004 0.00004 2.06252 A8 2.10836 -0.00001 0.00000 -0.00002 -0.00002 2.10833 A9 2.11234 0.00000 0.00000 -0.00002 -0.00002 2.11232 A10 2.06059 -0.00001 0.00000 -0.00003 -0.00003 2.06056 A11 2.14414 0.00001 0.00000 0.00004 0.00004 2.14418 A12 2.07845 -0.00001 0.00000 -0.00001 -0.00001 2.07844 A13 2.10244 0.00000 0.00000 0.00001 0.00001 2.10245 A14 2.06629 -0.00000 0.00000 -0.00002 -0.00002 2.06627 A15 2.11446 -0.00000 0.00000 0.00000 0.00000 2.11447 A16 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A17 2.09308 0.00000 0.00000 0.00001 0.00001 2.09310 A18 2.09490 -0.00000 0.00000 -0.00001 -0.00001 2.09489 A19 2.09407 0.00000 0.00000 -0.00000 -0.00000 2.09406 A20 2.09517 -0.00000 0.00000 -0.00000 -0.00000 2.09517 A21 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A22 2.09460 0.00000 0.00000 0.00001 0.00001 2.09461 A23 2.09667 -0.00000 0.00000 -0.00001 -0.00001 2.09667 A24 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A25 2.10162 -0.00000 0.00000 -0.00000 -0.00000 2.10161 A26 2.10385 0.00000 0.00000 0.00002 0.00002 2.10387 A27 2.07771 -0.00000 0.00000 -0.00002 -0.00002 2.07769 A28 2.09199 0.00002 0.00000 0.00004 0.00004 2.09203 A29 2.07536 -0.00002 0.00000 -0.00005 -0.00005 2.07530 A30 2.11550 0.00000 0.00000 0.00002 0.00002 2.11552 A31 2.14393 0.00001 0.00000 0.00004 0.00004 2.14397 A32 2.06204 -0.00000 0.00000 0.00001 0.00001 2.06205 A33 2.07721 -0.00001 0.00000 -0.00005 -0.00005 2.07716 A34 2.10294 0.00000 0.00000 0.00001 0.00001 2.10295 A35 2.10531 0.00000 0.00000 -0.00001 -0.00001 2.10530 A36 2.07488 -0.00000 0.00000 -0.00001 -0.00001 2.07487 A37 2.09432 0.00000 0.00000 0.00001 0.00001 2.09433 A38 2.09215 0.00000 0.00000 0.00001 0.00001 2.09216 A39 2.09671 -0.00000 0.00000 -0.00002 -0.00002 2.09668 A40 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A41 2.09414 -0.00000 0.00000 -0.00001 -0.00001 2.09414 A42 2.09539 0.00000 0.00000 0.00001 0.00001 2.09540 A43 2.09496 0.00000 0.00000 0.00001 0.00001 2.09496 A44 2.09486 -0.00000 0.00000 -0.00000 -0.00000 2.09486 A45 2.09337 -0.00000 0.00000 -0.00001 -0.00001 2.09336 A46 2.10329 0.00000 0.00000 0.00003 0.00003 2.10331 A47 2.06554 -0.00000 0.00000 -0.00002 -0.00002 2.06552 A48 2.11436 -0.00000 0.00000 -0.00001 -0.00001 2.11435 D1 -3.09470 0.00000 0.00000 -0.00032 -0.00032 -3.09502 D2 0.04119 0.00000 0.00000 -0.00029 -0.00029 0.04090 D3 -1.02755 0.00000 0.00000 -0.00040 -0.00040 -1.02795 D4 2.10833 0.00000 0.00000 -0.00037 -0.00037 2.10797 D5 1.01111 -0.00000 0.00000 -0.00052 -0.00052 1.01059 D6 -2.13619 -0.00000 0.00000 -0.00049 -0.00049 -2.13668 D7 -1.38798 -0.00000 0.00000 -0.00030 -0.00030 -1.38828 D8 1.78114 -0.00001 0.00000 -0.00033 -0.00033 1.78081 D9 2.80767 0.00000 0.00000 -0.00015 -0.00015 2.80751 D10 -0.30640 0.00000 0.00000 -0.00018 -0.00018 -0.30658 D11 0.76923 0.00000 0.00000 -0.00012 -0.00012 0.76911 D12 -2.34483 0.00000 0.00000 -0.00015 -0.00015 -2.34498 D13 -3.14113 0.00000 0.00000 0.00094 0.00094 -3.14020 D14 -0.00013 0.00000 0.00000 0.00104 0.00104 0.00091 D15 0.00618 0.00000 0.00000 0.00090 0.00090 0.00708 D16 -3.13600 0.00000 0.00000 0.00100 0.00100 -3.13500 D17 3.14039 0.00000 0.00000 0.00004 0.00004 3.14043 D18 -0.00306 0.00000 0.00000 0.00003 0.00003 -0.00303 D19 -0.00064 -0.00000 0.00000 -0.00006 -0.00006 -0.00069 D20 3.13909 -0.00000 0.00000 -0.00006 -0.00006 3.13903 D21 -3.14039 -0.00000 0.00000 -0.00010 -0.00010 -3.14049 D22 0.00527 0.00000 0.00000 -0.00002 -0.00002 0.00525 D23 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D24 -3.13692 0.00000 0.00000 0.00008 0.00008 -3.13684 D25 0.00005 0.00000 0.00000 0.00006 0.00006 0.00010 D26 3.14070 0.00000 0.00000 0.00005 0.00005 3.14074 D27 -3.13963 0.00000 0.00000 0.00006 0.00006 -3.13957 D28 0.00102 0.00000 0.00000 0.00006 0.00006 0.00107 D29 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D30 3.14074 0.00000 0.00000 0.00001 0.00001 3.14075 D31 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D32 0.00009 0.00000 0.00000 0.00001 0.00001 0.00011 D33 -0.00062 -0.00000 0.00000 -0.00005 -0.00005 -0.00066 D34 3.13927 -0.00000 0.00000 -0.00004 -0.00004 3.13923 D35 -3.14077 -0.00000 0.00000 -0.00006 -0.00006 -3.14083 D36 -0.00089 -0.00000 0.00000 -0.00005 -0.00005 -0.00094 D37 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D38 3.13760 -0.00000 0.00000 -0.00003 -0.00003 3.13757 D39 -3.13987 0.00000 0.00000 0.00004 0.00004 -3.13983 D40 -0.00228 -0.00000 0.00000 -0.00003 -0.00003 -0.00232 D41 0.02773 0.00000 0.00000 0.00064 0.00064 0.02836 D42 -3.11053 0.00000 0.00000 0.00063 0.00063 -3.10990 D43 3.14114 0.00000 0.00000 0.00067 0.00067 -3.14138 D44 0.00289 0.00000 0.00000 0.00066 0.00066 0.00355 D45 -3.13670 0.00000 0.00000 0.00001 0.00001 -3.13669 D46 0.01704 0.00000 0.00000 0.00006 0.00006 0.01710 D47 0.00153 0.00000 0.00000 0.00002 0.00002 0.00154 D48 -3.12793 0.00000 0.00000 0.00007 0.00007 -3.12786 D49 3.13621 -0.00000 0.00000 -0.00003 -0.00003 3.13618 D50 -0.00774 -0.00000 0.00000 -0.00003 -0.00003 -0.00777 D51 -0.00217 -0.00000 0.00000 -0.00004 -0.00004 -0.00221 D52 3.13706 -0.00000 0.00000 -0.00004 -0.00004 3.13702 D53 0.00051 0.00000 0.00000 0.00003 0.00003 0.00054 D54 -3.13719 -0.00000 0.00000 -0.00002 -0.00002 -3.13722 D55 3.13017 -0.00000 0.00000 -0.00002 -0.00002 3.13015 D56 -0.00753 -0.00000 0.00000 -0.00008 -0.00008 -0.00761 D57 -0.00193 -0.00000 0.00000 -0.00006 -0.00006 -0.00199 D58 -3.14122 -0.00000 0.00000 -0.00008 -0.00008 -3.14129 D59 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D60 -0.00352 0.00000 0.00000 -0.00002 -0.00002 -0.00354 D61 0.00130 0.00000 0.00000 0.00003 0.00003 0.00133 D62 -3.13857 0.00000 0.00000 0.00006 0.00006 -3.13851 D63 3.14057 0.00000 0.00000 0.00005 0.00005 3.14063 D64 0.00071 0.00000 0.00000 0.00008 0.00008 0.00079 D65 0.00077 -0.00000 0.00000 0.00002 0.00002 0.00079 D66 -3.13839 -0.00000 0.00000 0.00002 0.00002 -3.13838 D67 3.14064 -0.00000 0.00000 -0.00001 -0.00001 3.14063 D68 0.00147 -0.00000 0.00000 -0.00001 -0.00001 0.00147 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002454 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-2.191578D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5291 -DE/DX = 0.0 ! ! R2 R(1,15) 1.526 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4981 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2133 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3983 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3863 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0823 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3907 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4935 -DE/DX = 0.0 ! ! R19 R(15,27) 1.2145 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3977 -DE/DX = 0.0 ! ! R21 R(16,21) 1.3996 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3898 -DE/DX = 0.0 ! ! R23 R(17,26) 1.0822 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R25 R(18,25) 1.0833 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3936 -DE/DX = 0.0 ! ! R27 R(19,24) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3861 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0834 -DE/DX = 0.0 ! ! R30 R(21,22) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.1992 -DE/DX = 0.0 ! ! A2 A(2,1,28) 108.747 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.2714 -DE/DX = 0.0 ! ! A4 A(15,1,28) 106.7276 -DE/DX = 0.0 ! ! A5 A(15,1,29) 111.3915 -DE/DX = 0.0 ! ! A6 A(28,1,29) 107.2749 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1736 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.7985 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0271 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0614 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.8527 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0859 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4613 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.3886 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.15 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0462 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9255 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0283 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9809 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0446 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9744 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0121 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1301 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8577 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4136 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.5431 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.0429 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.8644 -DE/DX = 0.0 ! ! A29 A(1,15,27) 118.9061 -DE/DX = 0.0 ! ! A30 A(16,15,27) 121.2103 -DE/DX = 0.0 ! ! A31 A(15,16,17) 122.8402 -DE/DX = 0.0 ! ! A32 A(15,16,21) 118.1468 -DE/DX = 0.0 ! ! A33 A(17,16,21) 119.0128 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.4901 -DE/DX = 0.0 ! ! A35 A(16,17,26) 120.625 -DE/DX = 0.0 ! ! A36 A(18,17,26) 118.8813 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.9965 -DE/DX = 0.0 ! ! A38 A(17,18,25) 119.872 -DE/DX = 0.0 ! ! A39 A(19,18,25) 120.1311 -DE/DX = 0.0 ! ! A40 A(18,19,20) 119.9571 -DE/DX = 0.0 ! ! A41 A(18,19,24) 119.9851 -DE/DX = 0.0 ! ! A42 A(20,19,24) 120.0576 -DE/DX = 0.0 ! ! A43 A(19,20,21) 120.0324 -DE/DX = 0.0 ! ! A44 A(19,20,23) 120.0266 -DE/DX = 0.0 ! ! A45 A(21,20,23) 119.9409 -DE/DX = 0.0 ! ! A46 A(16,21,20) 120.5109 -DE/DX = 0.0 ! ! A47 A(16,21,22) 118.3457 -DE/DX = 0.0 ! ! A48 A(20,21,22) 121.1433 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -177.3313 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 2.3435 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -58.8973 -DE/DX = 0.0 ! ! D4 D(28,1,2,14) 120.7775 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 57.9024 -DE/DX = 0.0 ! ! D6 D(29,1,2,14) -122.4227 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -79.5427 -DE/DX = 0.0 ! ! D8 D(2,1,15,27) 102.0328 -DE/DX = 0.0 ! ! D9 D(28,1,15,16) 160.8588 -DE/DX = 0.0 ! ! D10 D(28,1,15,27) -17.5657 -DE/DX = 0.0 ! ! D11 D(29,1,15,16) 44.067 -DE/DX = 0.0 ! ! D12 D(29,1,15,27) -134.3575 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.92 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 0.052 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 0.4059 -DE/DX = 0.0 ! ! D16 D(14,2,3,8) -179.6221 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.9335 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -0.1736 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.0396 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) 179.8533 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.937 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.3005 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0348 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -179.7277 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0059 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) 179.9514 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) -179.884 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) 0.0615 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0332 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.9515 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) -179.9123 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) 0.0061 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.038 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.8644 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.9564 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) -0.054 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.0038 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) 179.7698 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) -179.8988 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) -0.1328 -DE/DX = 0.0 ! ! D41 D(1,15,16,17) 1.6251 -DE/DX = 0.0 ! ! D42 D(1,15,16,21) -178.184 -DE/DX = 0.0 ! ! D43 D(27,15,16,17) -179.9875 -DE/DX = 0.0 ! ! D44 D(27,15,16,21) 0.2034 -DE/DX = 0.0 ! ! D45 D(15,16,17,18) -179.7192 -DE/DX = 0.0 ! ! D46 D(15,16,17,26) 0.9795 -DE/DX = 0.0 ! ! D47 D(21,16,17,18) 0.0883 -DE/DX = 0.0 ! ! D48 D(21,16,17,26) -179.213 -DE/DX = 0.0 ! ! D49 D(15,16,21,20) 179.69 -DE/DX = 0.0 ! ! D50 D(15,16,21,22) -0.4453 -DE/DX = 0.0 ! ! D51 D(17,16,21,20) -0.1266 -DE/DX = 0.0 ! ! D52 D(17,16,21,22) 179.7382 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 0.0312 -DE/DX = 0.0 ! ! D54 D(16,17,18,25) -179.7494 -DE/DX = 0.0 ! ! D55 D(26,17,18,19) 179.3446 -DE/DX = 0.0 ! ! D56 D(26,17,18,25) -0.436 -DE/DX = 0.0 ! ! D57 D(17,18,19,20) -0.1141 -DE/DX = 0.0 ! ! D58 D(17,18,19,24) -179.9828 -DE/DX = 0.0 ! ! D59 D(25,18,19,20) 179.666 -DE/DX = 0.0 ! ! D60 D(25,18,19,24) -0.2028 -DE/DX = 0.0 ! ! D61 D(18,19,20,21) 0.0761 -DE/DX = 0.0 ! ! D62 D(18,19,20,23) -179.8236 -DE/DX = 0.0 ! ! D63 D(24,19,20,21) 179.9447 -DE/DX = 0.0 ! ! D64 D(24,19,20,23) 0.045 -DE/DX = 0.0 ! ! D65 D(19,20,21,16) 0.0451 -DE/DX = 0.0 ! ! D66 D(19,20,21,22) -179.8158 -DE/DX = 0.0 ! ! D67 D(23,20,21,16) 179.9449 -DE/DX = 0.0 ! ! D68 D(23,20,21,22) 0.084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.174752D+01 0.444176D+01 0.148161D+02 x 0.153716D+01 0.390708D+01 0.130326D+02 y -0.830591D+00 -0.211115D+01 -0.704204D+01 z 0.328381D-01 0.834662D-01 0.278413D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.181805D+03 0.269407D+02 0.299755D+02 aniso 0.102807D+03 0.152345D+02 0.169506D+02 xx 0.197013D+03 0.291943D+02 0.324830D+02 yx 0.173524D+02 0.257135D+01 0.286102D+01 yy 0.164635D+03 0.243964D+02 0.271447D+02 zx 0.534362D+02 0.791842D+01 0.881043D+01 zy 0.100805D+02 0.149377D+01 0.166204D+01 zz 0.183766D+03 0.272313D+02 0.302989D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.86105103 0.46613727 -0.01089883 6 -1.99026132 0.85391953 0.25349581 6 -2.91629370 2.65591388 2.23058699 6 -5.52706861 3.00682340 2.46960504 6 -6.48688472 4.65024369 4.26988425 6 -4.85085489 5.96768158 5.85827190 6 -2.25345477 5.63466991 5.63651250 6 -1.28931252 3.98701469 3.83181521 1 0.73717369 3.75570087 3.68024060 1 -0.97741201 6.65948834 6.86607838 1 -5.60108252 7.25336385 7.26442686 1 -8.51043950 4.91058046 4.43957027 1 -6.76644138 1.96928883 1.21646622 8 -3.45812910 -0.26069726 -1.11032035 6 1.57039008 -1.31496894 -2.16508070 6 1.37075442 -4.10710646 -1.80358328 6 0.49216495 -5.20244456 0.43335078 6 0.35460610 -7.81408729 0.67380740 6 1.09528457 -9.35780876 -1.31973490 6 1.97106105 -8.28409276 -3.55937037 6 2.10666406 -5.67930108 -3.79908960 1 2.77612901 -4.80935975 -5.52461589 1 2.54366938 -9.48471297 -5.11579176 1 0.98726715 -11.39418925 -1.13213616 1 -0.33660487 -8.64280746 2.41338045 1 -0.11203192 -4.03321368 1.99858866 8 2.34291317 -0.42286627 -4.13359723 1 1.74199792 2.28485746 -0.42941495 1 1.63043837 -0.18820982 1.79233342 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.174752D+01 0.444176D+01 0.148161D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.174752D+01 0.444176D+01 0.148161D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.181805D+03 0.269407D+02 0.299755D+02 aniso 0.102807D+03 0.152345D+02 0.169506D+02 xx 0.154847D+03 0.229459D+02 0.255308D+02 yx -0.167464D+02 -0.248155D+01 -0.276110D+01 yy 0.213796D+03 0.316813D+02 0.352502D+02 zx -0.259979D+02 -0.385249D+01 -0.428648D+01 zy 0.409757D+02 0.607198D+01 0.675599D+01 zz 0.176771D+03 0.261947D+02 0.291456D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\20-M ar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H12O2\\0,1\C,0.2057503221,0.3816991016,-0.283667412 4\C,0.0501055725,-0.1442852408,1.1437171288\C,1.2438479423,-0.10052230 64,2.0476546634\C,1.099000153,-0.5830747395,3.3535479941\C,2.171704612 6,-0.5674839891,4.2315690047\C,3.4053965765,-0.069139586,3.8171850956\ 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CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 3 hours 56 minutes 58.0 seconds. Elapsed time: 0 days 3 hours 57 minutes 47.3 seconds. File lengths (MBytes): RWF= 661 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 20 23:06:48 2024.