Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199047/Gau-1582923.inp" -scrdir="/scratch/webmo-1704971/199047/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1582924. 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 30-Dec-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; ------------------------------------------------------------ C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone ------------------------------------------------------------ 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 C 9 B13 8 A12 7 D11 0 O 14 B14 9 A13 8 D12 0 C 14 B15 9 A14 8 D13 0 H 16 B16 14 A15 9 D14 0 H 16 B17 14 A16 9 D15 0 H 16 B18 14 A17 9 D16 0 H 8 B19 9 A18 10 D17 0 H 7 B20 8 A19 9 D18 0 C 5 B21 6 A20 7 D19 0 C 2 B22 3 A21 4 D20 0 H 23 B23 2 A22 3 D21 0 H 22 B24 23 A23 2 D22 0 H 4 B25 5 A24 6 D23 0 H 3 B26 4 A25 5 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.50963 B2 1.34047 B3 1.34333 B4 1.35233 B5 1.3628 B6 1.35254 B7 1.34388 B8 1.34235 B9 1.34107 B10 1.35181 B11 1.09921 B12 1.10268 B13 1.3629 B14 1.21194 B15 1.52271 B16 1.11409 B17 1.11429 B18 1.1142 B19 1.10452 B20 1.09977 B21 1.35266 B22 1.34038 B23 1.10372 B24 1.09945 B25 1.09946 B26 1.10408 B27 1.11392 B28 1.11433 B29 1.1139 A1 121.46272 A2 121.33403 A3 123.47849 A4 123.19854 A5 123.23557 A6 123.71102 A7 120.53631 A8 117.71435 A9 113.73452 A10 122.6036 A11 117.47557 A12 120.01445 A13 121.93787 A14 121.02204 A15 110.77027 A16 110.70344 A17 111.50258 A18 121.33627 A19 113.554 A20 123.14075 A21 116.68875 A22 119.27975 A23 113.30003 A24 122.96125 A25 119.72657 A26 112.13174 A27 109.59022 A28 111.4422 D1 179.01133 D2 0.47925 D3 -178.97166 D4 35. D5 178.98561 D6 0.38451 D7 0.05246 D8 -0.52089 D9 -178.99711 D10 -179.73608 D11 -179.98904 D12 0.08665 D13 -179.81287 D14 63.34116 D15 -178.35078 D16 -59.88479 D17 179.60758 D18 179.04816 D19 -144.66339 D20 -1.31797 D21 -179.81182 D22 178.68067 D23 1.56697 D24 -179.89175 D25 161.06182 D26 -79.08533 D27 40.82132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5096 estimate D2E/DX2 ! ! R2 R(1,28) 1.1139 estimate D2E/DX2 ! ! R3 R(1,29) 1.1143 estimate D2E/DX2 ! ! R4 R(1,30) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.3405 estimate D2E/DX2 ! ! R6 R(2,23) 1.3404 estimate D2E/DX2 ! ! R7 R(3,4) 1.3433 estimate D2E/DX2 ! ! R8 R(3,27) 1.1041 estimate D2E/DX2 ! ! R9 R(4,5) 1.3523 estimate D2E/DX2 ! ! R10 R(4,26) 1.0995 estimate D2E/DX2 ! ! R11 R(5,6) 1.3628 estimate D2E/DX2 ! ! R12 R(5,22) 1.3527 estimate D2E/DX2 ! ! R13 R(6,7) 1.3525 estimate D2E/DX2 ! ! R14 R(6,11) 1.3518 estimate D2E/DX2 ! ! R15 R(7,8) 1.3439 estimate D2E/DX2 ! ! R16 R(7,21) 1.0998 estimate D2E/DX2 ! ! R17 R(8,9) 1.3424 estimate D2E/DX2 ! ! R18 R(8,20) 1.1045 estimate D2E/DX2 ! ! R19 R(9,10) 1.3411 estimate D2E/DX2 ! ! R20 R(9,14) 1.3629 estimate D2E/DX2 ! ! R21 R(10,11) 1.3439 estimate D2E/DX2 ! ! R22 R(10,13) 1.1027 estimate D2E/DX2 ! ! R23 R(11,12) 1.0992 estimate D2E/DX2 ! ! R24 R(14,15) 1.2119 estimate D2E/DX2 ! ! R25 R(14,16) 1.5227 estimate D2E/DX2 ! ! R26 R(16,17) 1.1141 estimate D2E/DX2 ! ! R27 R(16,18) 1.1143 estimate D2E/DX2 ! ! R28 R(16,19) 1.1142 estimate D2E/DX2 ! ! R29 R(22,23) 1.3431 estimate D2E/DX2 ! ! R30 R(22,25) 1.0994 estimate D2E/DX2 ! ! R31 R(23,24) 1.1037 estimate D2E/DX2 ! ! A1 A(2,1,28) 112.1317 estimate D2E/DX2 ! ! A2 A(2,1,29) 109.5902 estimate D2E/DX2 ! ! A3 A(2,1,30) 111.4422 estimate D2E/DX2 ! ! A4 A(28,1,29) 107.9442 estimate D2E/DX2 ! ! A5 A(28,1,30) 107.2483 estimate D2E/DX2 ! ! A6 A(29,1,30) 108.3395 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4627 estimate D2E/DX2 ! ! A8 A(1,2,23) 121.8477 estimate D2E/DX2 ! ! A9 A(3,2,23) 116.6888 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.334 estimate D2E/DX2 ! ! A11 A(2,3,27) 118.9384 estimate D2E/DX2 ! ! A12 A(4,3,27) 119.7266 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.4785 estimate D2E/DX2 ! ! A14 A(3,4,26) 113.5583 estimate D2E/DX2 ! ! A15 A(5,4,26) 122.9613 estimate D2E/DX2 ! ! A16 A(4,5,6) 123.1985 estimate D2E/DX2 ! ! A17 A(4,5,22) 113.66 estimate D2E/DX2 ! ! A18 A(6,5,22) 123.1407 estimate D2E/DX2 ! ! A19 A(5,6,7) 123.2356 estimate D2E/DX2 ! ! A20 A(5,6,11) 123.028 estimate D2E/DX2 ! ! A21 A(7,6,11) 113.7345 estimate D2E/DX2 ! ! A22 A(6,7,8) 123.711 estimate D2E/DX2 ! ! A23 A(6,7,21) 122.7209 estimate D2E/DX2 ! ! A24 A(8,7,21) 113.554 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.5363 estimate D2E/DX2 ! ! A26 A(7,8,20) 118.126 estimate D2E/DX2 ! ! A27 A(9,8,20) 121.3363 estimate D2E/DX2 ! ! A28 A(8,9,10) 117.7143 estimate D2E/DX2 ! ! A29 A(8,9,14) 120.0144 estimate D2E/DX2 ! ! A30 A(10,9,14) 122.2712 estimate D2E/DX2 ! ! A31 A(9,10,11) 120.3821 estimate D2E/DX2 ! ! A32 A(9,10,13) 122.1422 estimate D2E/DX2 ! ! A33 A(11,10,13) 117.4756 estimate D2E/DX2 ! ! A34 A(6,11,10) 123.9195 estimate D2E/DX2 ! ! A35 A(6,11,12) 122.6036 estimate D2E/DX2 ! ! A36 A(10,11,12) 113.4732 estimate D2E/DX2 ! ! A37 A(9,14,15) 121.9379 estimate D2E/DX2 ! ! A38 A(9,14,16) 121.022 estimate D2E/DX2 ! ! A39 A(15,14,16) 117.04 estimate D2E/DX2 ! ! A40 A(14,16,17) 110.7703 estimate D2E/DX2 ! ! A41 A(14,16,18) 110.7034 estimate D2E/DX2 ! ! A42 A(14,16,19) 111.5026 estimate D2E/DX2 ! ! A43 A(17,16,18) 106.8214 estimate D2E/DX2 ! ! A44 A(17,16,19) 110.285 estimate D2E/DX2 ! ! A45 A(18,16,19) 106.5733 estimate D2E/DX2 ! ! A46 A(5,22,23) 123.6126 estimate D2E/DX2 ! ! A47 A(5,22,25) 123.0671 estimate D2E/DX2 ! ! A48 A(23,22,25) 113.3 estimate D2E/DX2 ! ! A49 A(2,23,22) 121.208 estimate D2E/DX2 ! ! A50 A(2,23,24) 119.2798 estimate D2E/DX2 ! ! A51 A(22,23,24) 119.5078 estimate D2E/DX2 ! ! D1 D(28,1,2,3) 161.0618 estimate D2E/DX2 ! ! D2 D(28,1,2,23) -18.5918 estimate D2E/DX2 ! ! D3 D(29,1,2,3) -79.0853 estimate D2E/DX2 ! ! D4 D(29,1,2,23) 101.261 estimate D2E/DX2 ! ! D5 D(30,1,2,3) 40.8213 estimate D2E/DX2 ! ! D6 D(30,1,2,23) -138.8323 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.0113 estimate D2E/DX2 ! ! D8 D(1,2,3,27) -0.6205 estimate D2E/DX2 ! ! D9 D(23,2,3,4) -1.318 estimate D2E/DX2 ! ! D10 D(23,2,3,27) 179.0502 estimate D2E/DX2 ! ! D11 D(1,2,23,22) -179.3731 estimate D2E/DX2 ! ! D12 D(1,2,23,24) -0.1425 estimate D2E/DX2 ! ! D13 D(3,2,23,22) 0.9576 estimate D2E/DX2 ! ! D14 D(3,2,23,24) -179.8118 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.4793 estimate D2E/DX2 ! ! D16 D(2,3,4,26) 179.9862 estimate D2E/DX2 ! ! D17 D(27,3,4,5) -179.8918 estimate D2E/DX2 ! ! D18 D(27,3,4,26) -0.3848 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -178.9717 estimate D2E/DX2 ! ! D20 D(3,4,5,22) 0.7206 estimate D2E/DX2 ! ! D21 D(26,4,5,6) 1.567 estimate D2E/DX2 ! ! D22 D(26,4,5,22) -178.7407 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 35.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) -145.5388 estimate D2E/DX2 ! ! D25 D(22,5,6,7) -144.6634 estimate D2E/DX2 ! ! D26 D(22,5,6,11) 34.7978 estimate D2E/DX2 ! ! D27 D(4,5,22,23) -1.0929 estimate D2E/DX2 ! ! D28 D(4,5,22,25) -179.343 estimate D2E/DX2 ! ! D29 D(6,5,22,23) 178.5995 estimate D2E/DX2 ! ! D30 D(6,5,22,25) 0.3495 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 178.9856 estimate D2E/DX2 ! ! D32 D(5,6,7,21) 0.4417 estimate D2E/DX2 ! ! D33 D(11,6,7,8) -0.5209 estimate D2E/DX2 ! ! D34 D(11,6,7,21) -179.0648 estimate D2E/DX2 ! ! D35 D(5,6,11,10) -179.247 estimate D2E/DX2 ! ! D36 D(5,6,11,12) 1.4952 estimate D2E/DX2 ! ! D37 D(7,6,11,10) 0.2606 estimate D2E/DX2 ! ! D38 D(7,6,11,12) -178.9971 estimate D2E/DX2 ! ! D39 D(6,7,8,9) 0.3845 estimate D2E/DX2 ! ! D40 D(6,7,8,20) -179.1846 estimate D2E/DX2 ! ! D41 D(21,7,8,9) 179.0482 estimate D2E/DX2 ! ! D42 D(21,7,8,20) -0.521 estimate D2E/DX2 ! ! D43 D(7,8,9,10) 0.0525 estimate D2E/DX2 ! ! D44 D(7,8,9,14) -179.989 estimate D2E/DX2 ! ! D45 D(20,8,9,10) 179.6076 estimate D2E/DX2 ! ! D46 D(20,8,9,14) -0.4339 estimate D2E/DX2 ! ! D47 D(8,9,10,11) -0.3004 estimate D2E/DX2 ! ! D48 D(8,9,10,13) 179.5697 estimate D2E/DX2 ! ! D49 D(14,9,10,11) 179.7421 estimate D2E/DX2 ! ! D50 D(14,9,10,13) -0.3878 estimate D2E/DX2 ! ! D51 D(8,9,14,15) 0.0866 estimate D2E/DX2 ! ! D52 D(8,9,14,16) -179.8129 estimate D2E/DX2 ! ! D53 D(10,9,14,15) -179.9568 estimate D2E/DX2 ! ! D54 D(10,9,14,16) 0.1437 estimate D2E/DX2 ! ! D55 D(9,10,11,6) 0.1399 estimate D2E/DX2 ! ! D56 D(9,10,11,12) 179.4582 estimate D2E/DX2 ! ! D57 D(13,10,11,6) -179.7361 estimate D2E/DX2 ! ! D58 D(13,10,11,12) -0.4178 estimate D2E/DX2 ! ! D59 D(9,14,16,17) 63.3412 estimate D2E/DX2 ! ! D60 D(9,14,16,18) -178.3508 estimate D2E/DX2 ! ! D61 D(9,14,16,19) -59.8848 estimate D2E/DX2 ! ! D62 D(15,14,16,17) -116.5631 estimate D2E/DX2 ! ! D63 D(15,14,16,18) 1.7449 estimate D2E/DX2 ! ! D64 D(15,14,16,19) 120.2109 estimate D2E/DX2 ! ! D65 D(5,22,23,2) 0.2773 estimate D2E/DX2 ! ! D66 D(5,22,23,24) -178.9516 estimate D2E/DX2 ! ! D67 D(25,22,23,2) 178.6807 estimate D2E/DX2 ! ! D68 D(25,22,23,24) -0.5482 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= 160 maximum allowed number of steps= 180. 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 1.509635 3 6 0 1.143395 0.000000 2.209285 4 6 0 1.140466 0.019798 3.552462 5 6 0 0.010873 0.031480 4.295888 6 6 0 0.014473 0.072022 5.658078 7 6 0 0.937104 0.751118 6.377061 8 6 0 0.938307 0.813724 7.719477 9 6 0 -0.004038 0.177245 8.432775 10 6 0 -0.934119 -0.515642 7.759478 11 6 0 -0.912090 -0.555603 6.416337 12 1 0 -1.719595 -1.162624 5.983062 13 1 0 -1.737128 -1.071103 8.271872 14 6 0 0.007175 0.248094 9.793789 15 8 0 0.850255 0.876751 10.396124 16 6 0 -1.048032 -0.468317 10.625621 17 1 0 -0.979842 -1.571423 10.485291 18 1 0 -0.894251 -0.271278 11.711513 19 1 0 -2.074147 -0.110355 10.379855 20 1 0 1.728962 1.406943 8.212354 21 1 0 1.749127 1.326898 5.909520 22 6 0 -1.123690 0.005775 3.559829 23 6 0 -1.138570 -0.006883 2.216904 24 1 0 -2.105089 -0.010332 1.683960 25 1 0 -2.128530 0.021296 4.005745 26 1 0 2.147291 0.016989 3.994183 27 1 0 2.103368 -0.010464 1.664000 28 1 0 -0.975992 -0.334884 -0.419655 29 1 0 0.198781 1.030832 -0.373623 30 1 0 0.784602 -0.677760 -0.407200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509635 0.000000 3 C 2.487628 1.340471 0.000000 4 C 3.731091 2.339700 1.343325 0.000000 5 C 4.296017 2.786452 2.374344 1.352332 0.000000 6 C 5.658555 4.149094 3.629576 2.388349 1.362798 7 C 6.489164 5.013400 4.239940 2.924816 2.388947 8 C 7.818753 6.332828 5.573726 4.246788 3.632217 9 C 8.434638 6.925410 6.330864 5.015191 4.139481 10 C 7.832494 6.340268 5.948663 4.721185 3.631639 11 C 6.504612 5.021586 4.715188 3.570134 2.385965 12 H 6.332909 4.931557 4.877478 3.935212 2.695729 13 H 8.519902 7.063478 6.797031 5.634132 4.481031 14 C 9.796933 8.287871 7.673150 6.347490 5.502167 15 O 10.467617 8.970023 8.238868 6.903210 6.215458 16 C 10.687446 9.187975 8.709556 7.420065 6.437126 17 H 10.647572 9.164707 8.687334 7.422386 6.469893 18 H 11.748737 10.244589 9.722033 8.413972 7.476791 19 H 10.585634 9.110163 8.781968 7.547449 6.432890 20 H 8.509498 7.063657 6.193482 4.897458 4.492487 21 H 6.304168 4.917224 3.977350 2.763097 2.702489 22 C 3.732973 2.337949 2.638877 2.264211 1.352655 23 C 2.492198 1.340380 2.281988 2.641673 2.375893 24 H 2.695780 2.112320 3.290702 3.745108 3.361727 25 H 4.536197 3.280497 3.732721 3.300273 2.159011 26 H 4.534826 3.283920 2.047916 1.099465 2.157666 27 H 2.682008 2.109051 1.104081 2.119996 3.362608 28 H 1.113920 2.187891 3.393416 4.514743 4.831612 29 H 1.114326 2.156105 2.937061 4.162103 4.778949 30 H 1.113899 2.179270 2.726552 4.036353 4.818788 6 7 8 9 10 6 C 0.000000 7 C 1.352538 0.000000 8 C 2.377595 1.343875 0.000000 9 C 2.776753 2.332603 1.342354 0.000000 10 C 2.379297 2.649006 2.296692 1.341072 0.000000 11 C 1.351809 2.264637 2.645222 2.329731 1.343916 12 H 2.153359 3.297832 3.739724 3.277114 2.047245 13 H 3.347649 3.749975 3.318986 2.141930 1.102682 14 C 4.139463 3.576566 2.343014 1.362903 2.368068 15 O 4.878032 4.021963 2.678836 2.252524 3.474860 16 C 5.108558 4.845415 3.746310 2.513016 2.868796 17 H 5.195340 5.093764 4.125282 2.867552 2.923495 18 H 6.130882 5.731975 4.524583 3.426920 3.959784 19 H 5.166311 5.082532 4.123883 2.856429 2.886226 20 H 3.353478 2.103674 1.104523 2.136359 3.315634 21 H 2.155681 1.099771 2.048590 3.280564 3.743942 22 C 2.387981 3.569203 4.712461 5.002862 4.236138 23 C 3.630071 4.710616 5.938445 6.321244 5.569629 24 H 4.504768 5.644461 6.809463 7.070792 6.207932 25 H 2.706517 3.943842 4.881110 4.912879 3.975604 26 H 2.705640 2.771571 3.996779 4.935078 4.894510 27 H 4.508098 4.914583 6.221371 7.091735 6.829083 28 H 6.171340 7.143857 8.439746 8.920341 8.181237 29 H 6.110214 6.796698 8.129718 8.849994 8.355978 30 H 6.159779 6.934778 8.263839 8.916173 8.347150 11 12 13 14 15 11 C 0.000000 12 H 1.099212 0.000000 13 H 2.095098 2.290706 0.000000 14 C 3.591400 4.415144 2.664414 0.000000 15 O 4.582161 5.498936 3.873130 1.211942 0.000000 16 C 4.212383 4.741984 2.525538 1.522711 2.337813 17 H 4.194385 4.580875 2.392285 2.182434 3.057902 18 H 5.302834 5.855838 3.630605 2.181739 2.468101 19 H 4.154287 4.534839 2.340985 2.191771 3.086548 20 H 3.748655 4.844065 4.261224 2.609294 2.412898 21 H 3.298901 4.270265 4.846141 4.391555 4.597848 22 C 2.918828 2.755417 4.872302 6.340334 7.168681 23 C 4.241182 3.982119 6.176850 7.667263 8.463798 24 H 4.910800 4.467512 6.682904 8.384376 9.242444 25 H 2.761067 2.340658 4.421127 6.173663 7.102246 26 H 3.943920 4.505545 5.879734 6.186188 6.588348 27 H 5.654633 5.881906 7.716109 8.399663 8.866083 28 H 6.839853 6.498684 8.755797 10.277204 11.035593 29 H 7.060763 6.992772 9.105518 10.199297 10.790533 30 H 7.032378 6.880519 9.046553 10.272379 10.914789 16 17 18 19 20 16 C 0.000000 17 H 1.114085 0.000000 18 H 1.114287 1.789224 0.000000 19 H 1.114204 1.828480 1.786439 0.000000 20 H 4.129424 4.623259 4.684206 4.632914 0.000000 21 H 5.769618 6.065081 6.573031 6.055329 2.304313 22 C 7.082084 7.104243 8.159618 6.886916 5.634438 23 C 8.421855 8.416603 9.501432 8.217042 6.794636 24 H 9.015565 9.009251 10.103764 8.696525 7.702503 25 H 6.725321 6.770580 7.809475 6.375701 5.873314 26 H 7.377098 7.378109 8.300076 7.655949 4.460935 27 H 9.510604 9.474067 10.488387 9.665803 6.710452 28 H 11.046317 10.974830 12.131611 10.857522 9.212075 29 H 11.170737 11.228397 12.204128 11.050150 8.729372 30 H 11.185953 11.070603 12.241200 11.173851 8.918213 21 22 23 24 25 21 H 0.000000 22 C 3.939479 0.000000 23 C 4.873724 1.343067 0.000000 24 H 5.873544 2.117141 1.103721 0.000000 25 H 4.512779 1.099448 2.044692 2.322119 0.000000 26 H 2.354339 3.299713 3.735797 4.839485 4.275839 27 H 4.465251 3.742771 3.288751 4.208505 4.836707 28 H 7.088459 3.996768 2.661853 2.409438 4.586870 29 H 6.478358 4.274542 3.094542 3.259676 5.061067 30 H 6.697008 4.454898 3.321835 3.628874 5.333770 26 27 28 29 30 26 H 0.000000 27 H 2.330759 0.000000 28 H 5.418550 3.732202 0.000000 29 H 4.888999 2.977190 1.802051 0.000000 30 H 4.659589 2.544464 1.793715 1.806545 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.670106 0.054202 -0.044553 2 6 0 -4.160917 0.041339 -0.010186 3 6 0 -3.480204 -1.025792 0.431089 4 6 0 -2.137021 -1.041890 0.442205 5 6 0 -1.375100 -0.004213 0.028075 6 6 0 -0.012643 -0.034254 0.022803 7 6 0 0.703208 -1.149468 -0.247775 8 6 0 2.046332 -1.185329 -0.274863 9 6 0 2.763426 -0.079889 -0.018560 10 6 0 2.093122 1.046983 0.263084 11 6 0 0.749299 1.052859 0.277784 12 1 0 0.318480 2.031960 0.530813 13 1 0 2.608544 1.994659 0.491467 14 6 0 4.125126 -0.128268 -0.049150 15 8 0 4.724762 -1.149880 -0.305172 16 6 0 4.961134 1.110664 0.242039 17 1 0 4.799919 1.459224 1.287841 18 1 0 6.047724 0.885338 0.141124 19 1 0 4.738678 1.931824 -0.477446 20 1 0 2.536764 -2.144161 -0.519994 21 1 0 0.232843 -2.113455 -0.490638 22 6 0 -2.092818 1.064600 -0.386891 23 6 0 -3.435329 1.094566 -0.411252 24 1 0 -3.952344 1.997404 -0.779733 25 1 0 -1.630293 1.987601 -0.764947 26 1 0 -1.711974 -1.979029 0.829410 27 1 0 -4.041242 -1.908189 0.785500 28 1 0 -6.079663 1.088249 -0.106424 29 1 0 -6.028364 -0.510845 -0.935674 30 1 0 -6.102210 -0.418199 0.866982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3921800 0.2158966 0.2013671 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 983.4826422264 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 6.05D-07 NBFU= 512 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) = -655.397989160 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0014 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09814 -10.24372 -10.18397 -10.18106 -10.17903 Alpha occ. eigenvalues -- -10.17820 -10.17551 -10.17414 -10.17331 -10.17308 Alpha occ. eigenvalues -- -10.17299 -10.17294 -10.17214 -10.16810 -10.16800 Alpha occ. eigenvalues -- -10.16494 -1.04281 -0.91716 -0.89326 -0.83325 Alpha occ. eigenvalues -- -0.78361 -0.77476 -0.76551 -0.73593 -0.70639 Alpha occ. eigenvalues -- -0.65662 -0.64025 -0.60701 -0.60313 -0.57612 Alpha occ. eigenvalues -- -0.54891 -0.51178 -0.48855 -0.47552 -0.46271 Alpha occ. eigenvalues -- -0.45297 -0.44873 -0.44245 -0.43638 -0.43348 Alpha occ. eigenvalues -- -0.42531 -0.41728 -0.40811 -0.39510 -0.39168 Alpha occ. eigenvalues -- -0.38390 -0.37723 -0.35980 -0.35881 -0.35593 Alpha occ. eigenvalues -- -0.33813 -0.29839 -0.27567 -0.27215 -0.24927 Alpha occ. eigenvalues -- -0.24267 Alpha virt. eigenvalues -- -0.07580 -0.01996 -0.01334 -0.01132 -0.00555 Alpha virt. eigenvalues -- 0.00220 0.01151 0.01651 0.02923 0.03212 Alpha virt. eigenvalues -- 0.03714 0.03891 0.03940 0.04652 0.05315 Alpha virt. eigenvalues -- 0.05371 0.05687 0.06392 0.06919 0.07493 Alpha virt. eigenvalues -- 0.07802 0.08414 0.08679 0.09277 0.10036 Alpha virt. eigenvalues -- 0.10196 0.11117 0.11247 0.11561 0.11855 Alpha virt. eigenvalues -- 0.12443 0.13286 0.13443 0.14308 0.14408 Alpha virt. eigenvalues -- 0.14885 0.15239 0.15458 0.15617 0.15680 Alpha virt. eigenvalues -- 0.16669 0.17419 0.17678 0.18147 0.18692 Alpha virt. eigenvalues -- 0.19039 0.19219 0.19390 0.19568 0.20053 Alpha virt. eigenvalues -- 0.20492 0.20669 0.20913 0.21452 0.21591 Alpha virt. eigenvalues -- 0.22100 0.22200 0.22660 0.23088 0.23151 Alpha virt. eigenvalues -- 0.23739 0.24233 0.24795 0.24891 0.25099 Alpha virt. eigenvalues -- 0.25857 0.26092 0.26279 0.26812 0.27258 Alpha virt. eigenvalues -- 0.27651 0.28874 0.29244 0.29482 0.30401 Alpha virt. eigenvalues -- 0.30662 0.30802 0.31098 0.32026 0.32189 Alpha virt. eigenvalues -- 0.32352 0.33332 0.33587 0.34583 0.34983 Alpha virt. eigenvalues -- 0.36937 0.38335 0.38853 0.39681 0.40024 Alpha virt. eigenvalues -- 0.40763 0.41622 0.43032 0.43188 0.44740 Alpha virt. eigenvalues -- 0.46756 0.46992 0.47881 0.48483 0.49544 Alpha virt. eigenvalues -- 0.50426 0.50724 0.51439 0.52298 0.52703 Alpha virt. eigenvalues -- 0.53059 0.53471 0.53537 0.53823 0.54187 Alpha virt. eigenvalues -- 0.54483 0.55327 0.55923 0.56298 0.56933 Alpha virt. eigenvalues -- 0.57353 0.57545 0.58594 0.59177 0.60217 Alpha virt. eigenvalues -- 0.60570 0.60804 0.61216 0.62375 0.62749 Alpha virt. eigenvalues -- 0.62889 0.63487 0.64295 0.64650 0.65625 Alpha virt. eigenvalues -- 0.66498 0.67084 0.67564 0.67845 0.68395 Alpha virt. eigenvalues -- 0.68911 0.69462 0.69714 0.70117 0.70499 Alpha virt. eigenvalues -- 0.71425 0.71542 0.71975 0.72978 0.73759 Alpha virt. eigenvalues -- 0.74379 0.75335 0.76131 0.76955 0.77795 Alpha virt. eigenvalues -- 0.78505 0.79371 0.79411 0.80711 0.81017 Alpha virt. eigenvalues -- 0.81417 0.82335 0.82869 0.83475 0.83736 Alpha virt. eigenvalues -- 0.84745 0.85221 0.85501 0.86231 0.86744 Alpha virt. eigenvalues -- 0.87508 0.88465 0.89155 0.89657 0.91581 Alpha virt. eigenvalues -- 0.91645 0.92392 0.93277 0.95031 0.96514 Alpha virt. eigenvalues -- 0.97357 0.98400 0.99856 1.00595 1.01694 Alpha virt. eigenvalues -- 1.03673 1.04092 1.05119 1.06839 1.07226 Alpha virt. eigenvalues -- 1.07422 1.09245 1.10003 1.10784 1.12191 Alpha virt. eigenvalues -- 1.12370 1.12865 1.13981 1.15375 1.16293 Alpha virt. eigenvalues -- 1.16688 1.17699 1.20280 1.20536 1.21080 Alpha virt. eigenvalues -- 1.21866 1.22863 1.23777 1.25043 1.25547 Alpha virt. eigenvalues -- 1.27525 1.28431 1.29496 1.30530 1.31700 Alpha virt. eigenvalues -- 1.32470 1.34195 1.34989 1.36152 1.36764 Alpha virt. eigenvalues -- 1.37723 1.38633 1.39582 1.40773 1.42066 Alpha virt. eigenvalues -- 1.42951 1.43766 1.43951 1.44966 1.45515 Alpha virt. eigenvalues -- 1.45975 1.46479 1.47019 1.47811 1.52957 Alpha virt. eigenvalues -- 1.53344 1.55018 1.57053 1.61764 1.62979 Alpha virt. eigenvalues -- 1.64210 1.65356 1.66046 1.67127 1.71125 Alpha virt. eigenvalues -- 1.73307 1.73542 1.74440 1.76289 1.77858 Alpha virt. eigenvalues -- 1.78346 1.79311 1.79662 1.80259 1.81374 Alpha virt. eigenvalues -- 1.82037 1.83355 1.84422 1.86699 1.88507 Alpha virt. eigenvalues -- 1.89360 1.91697 1.92617 1.93814 1.95650 Alpha virt. eigenvalues -- 1.97028 1.98507 1.99133 2.00044 2.02222 Alpha virt. eigenvalues -- 2.03261 2.05575 2.11957 2.16424 2.17755 Alpha virt. eigenvalues -- 2.19171 2.22901 2.23715 2.24171 2.27723 Alpha virt. eigenvalues -- 2.28884 2.30090 2.31586 2.32100 2.33401 Alpha virt. eigenvalues -- 2.33878 2.36439 2.38025 2.39354 2.44702 Alpha virt. eigenvalues -- 2.45200 2.47895 2.53360 2.54239 2.56644 Alpha virt. eigenvalues -- 2.59759 2.63418 2.64642 2.66490 2.67871 Alpha virt. eigenvalues -- 2.68764 2.69385 2.70532 2.72305 2.74706 Alpha virt. eigenvalues -- 2.75859 2.76687 2.77783 2.78433 2.79655 Alpha virt. eigenvalues -- 2.80396 2.83130 2.84799 2.85731 2.87226 Alpha virt. eigenvalues -- 2.88959 2.89989 2.90533 2.93542 2.94320 Alpha virt. eigenvalues -- 2.95022 2.95676 2.98548 2.99415 3.01856 Alpha virt. eigenvalues -- 3.03889 3.05797 3.07125 3.07702 3.09914 Alpha virt. eigenvalues -- 3.10668 3.13091 3.15278 3.15771 3.17169 Alpha virt. eigenvalues -- 3.17406 3.18414 3.19251 3.20032 3.22049 Alpha virt. eigenvalues -- 3.23341 3.23960 3.25563 3.26269 3.26517 Alpha virt. eigenvalues -- 3.28893 3.31008 3.31179 3.32475 3.32952 Alpha virt. eigenvalues -- 3.33406 3.34799 3.35658 3.37010 3.37653 Alpha virt. eigenvalues -- 3.38301 3.41066 3.43096 3.44118 3.45478 Alpha virt. eigenvalues -- 3.46707 3.47347 3.48827 3.50462 3.50672 Alpha virt. eigenvalues -- 3.52023 3.52666 3.54060 3.55316 3.55386 Alpha virt. eigenvalues -- 3.56814 3.57483 3.58356 3.60053 3.60522 Alpha virt. eigenvalues -- 3.61372 3.62312 3.62603 3.64616 3.65125 Alpha virt. eigenvalues -- 3.67923 3.68201 3.69342 3.70085 3.70501 Alpha virt. eigenvalues -- 3.71233 3.72479 3.74140 3.74865 3.75741 Alpha virt. eigenvalues -- 3.76246 3.77897 3.78002 3.80833 3.84312 Alpha virt. eigenvalues -- 3.85332 3.85974 3.87794 3.88253 3.89943 Alpha virt. eigenvalues -- 3.90376 3.93017 3.93459 3.94990 3.95394 Alpha virt. eigenvalues -- 3.99916 4.02502 4.03427 4.05763 4.07368 Alpha virt. eigenvalues -- 4.08538 4.11216 4.11951 4.13904 4.15747 Alpha virt. eigenvalues -- 4.16003 4.18628 4.19390 4.20805 4.22743 Alpha virt. eigenvalues -- 4.23092 4.26568 4.30198 4.34860 4.43796 Alpha virt. eigenvalues -- 4.56593 4.62883 4.65169 4.74812 4.82197 Alpha virt. eigenvalues -- 4.87857 4.92652 4.94039 5.04624 5.10247 Alpha virt. eigenvalues -- 5.33671 5.47668 5.49920 5.50599 6.14235 Alpha virt. eigenvalues -- 6.83779 6.90748 7.07826 7.27355 7.31737 Alpha virt. eigenvalues -- 23.60953 23.78251 23.97593 23.98564 24.15797 Alpha virt. eigenvalues -- 24.19128 24.20670 24.22518 24.23906 24.26718 Alpha virt. eigenvalues -- 24.30473 24.31699 24.34253 24.35954 24.39316 Alpha virt. eigenvalues -- 50.09283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.349423 -0.087190 0.141331 -0.181238 -0.005040 0.017970 2 C -0.087190 5.640836 -0.427199 0.742727 -0.651391 -0.131941 3 C 0.141331 -0.427199 8.228015 -1.846448 0.414479 0.142623 4 C -0.181238 0.742727 -1.846448 7.893688 -0.202578 -0.415771 5 C -0.005040 -0.651391 0.414479 -0.202578 5.677423 0.556023 6 C 0.017970 -0.131941 0.142623 -0.415771 0.556023 6.268310 7 C -0.002979 0.029117 0.135798 0.364315 -0.184784 0.839501 8 C 0.000957 0.075816 -0.096198 0.463295 -0.136141 -0.897802 9 C 0.001679 0.007253 -0.007144 0.027451 -0.106119 -0.776079 10 C -0.001601 0.054896 -0.117253 -0.019448 -0.054228 -0.752747 11 C -0.010601 -0.022979 -0.015562 -0.315266 -0.234571 0.761087 12 H -0.000165 -0.000921 -0.001340 -0.009838 -0.027280 -0.115420 13 H -0.000006 -0.000125 -0.000141 0.000015 0.003626 0.051071 14 C 0.000119 -0.000883 0.004335 -0.001653 0.049493 -0.143896 15 O -0.000001 -0.000032 -0.000049 -0.000778 -0.003373 0.033329 16 C -0.000022 0.000176 -0.000941 0.001262 -0.003585 0.013339 17 H -0.000000 -0.000001 0.000017 0.000256 0.000185 0.000623 18 H 0.000000 0.000000 -0.000000 -0.000017 0.000001 -0.001056 19 H -0.000000 -0.000004 -0.000007 -0.000125 -0.000277 0.006706 20 H -0.000001 0.000122 -0.000463 0.001594 0.004546 0.022182 21 H -0.000152 -0.002797 0.005466 0.019552 -0.018375 -0.096969 22 C -0.107962 0.711837 -1.573321 1.136628 -0.225383 -0.429722 23 C 0.173428 -0.422003 1.115481 -1.764021 0.467036 0.201226 24 H -0.006884 -0.106494 0.026018 -0.017805 0.037126 0.003097 25 H 0.002006 0.025680 -0.009344 0.001277 -0.090048 -0.026765 26 H 0.002878 0.035006 -0.027453 0.430598 -0.093381 -0.032046 27 H -0.011992 -0.097690 0.400693 -0.024343 0.040859 0.002955 28 H 0.440823 -0.100229 -0.012875 0.009431 -0.000407 0.000260 29 H 0.371341 0.032975 -0.044579 -0.010088 0.001808 -0.000368 30 H 0.429898 -0.083724 0.019748 0.014684 -0.000651 0.000185 7 8 9 10 11 12 1 C -0.002979 0.000957 0.001679 -0.001601 -0.010601 -0.000165 2 C 0.029117 0.075816 0.007253 0.054896 -0.022979 -0.000921 3 C 0.135798 -0.096198 -0.007144 -0.117253 -0.015562 -0.001340 4 C 0.364315 0.463295 0.027451 -0.019448 -0.315266 -0.009838 5 C -0.184784 -0.136141 -0.106119 -0.054228 -0.234571 -0.027280 6 C 0.839501 -0.897802 -0.776079 -0.752747 0.761087 -0.115420 7 C 7.244632 0.271634 -0.512596 -1.084816 -0.574038 -0.009887 8 C 0.271634 7.037057 0.930090 -0.568946 -0.898410 -0.010963 9 C -0.512596 0.930090 7.273636 -0.168390 -0.567853 0.034865 10 C -1.084816 -0.568946 -0.168390 7.424098 0.700734 0.024268 11 C -0.574038 -0.898410 -0.567853 0.700734 6.749560 0.422182 12 H -0.009887 -0.010963 0.034865 0.024268 0.422182 0.597576 13 H -0.004287 0.009952 -0.141366 0.408594 0.025520 -0.010749 14 C -0.336739 -0.277609 -1.032702 1.011457 -0.009000 -0.005909 15 O 0.132349 0.089034 0.033218 -0.171298 -0.003723 0.000027 16 C 0.003369 -0.069479 0.149618 -0.118914 0.047432 0.001144 17 H 0.001816 0.002188 0.017324 0.012948 -0.002172 -0.000019 18 H 0.001595 0.003313 -0.015376 -0.014304 -0.006923 -0.000002 19 H -0.001127 0.000566 -0.006028 -0.003816 0.031474 0.000032 20 H -0.031584 0.404593 -0.046168 0.018168 -0.005463 0.000093 21 H 0.439442 0.005397 0.009725 -0.010648 -0.008419 -0.000537 22 C -0.374152 -0.118228 0.012231 0.415071 0.624635 0.035264 23 C 0.062934 -0.108478 -0.011133 -0.180401 0.013845 -0.000968 24 H -0.001289 -0.000312 0.000058 0.000598 0.002422 0.000063 25 H -0.012524 -0.002161 -0.002049 0.008394 0.029760 0.000871 26 H 0.030072 0.010712 -0.002034 -0.002628 -0.015318 0.000063 27 H 0.002430 0.000360 0.000087 -0.000337 -0.001413 0.000000 28 H 0.000158 0.000014 0.000001 0.000027 0.000172 0.000001 29 H -0.000344 -0.000036 0.000001 0.000027 0.000315 -0.000000 30 H 0.000066 0.000026 -0.000002 -0.000015 -0.000279 0.000000 13 14 15 16 17 18 1 C -0.000006 0.000119 -0.000001 -0.000022 -0.000000 0.000000 2 C -0.000125 -0.000883 -0.000032 0.000176 -0.000001 0.000000 3 C -0.000141 0.004335 -0.000049 -0.000941 0.000017 -0.000000 4 C 0.000015 -0.001653 -0.000778 0.001262 0.000256 -0.000017 5 C 0.003626 0.049493 -0.003373 -0.003585 0.000185 0.000001 6 C 0.051071 -0.143896 0.033329 0.013339 0.000623 -0.001056 7 C -0.004287 -0.336739 0.132349 0.003369 0.001816 0.001595 8 C 0.009952 -0.277609 0.089034 -0.069479 0.002188 0.003313 9 C -0.141366 -1.032702 0.033218 0.149618 0.017324 -0.015376 10 C 0.408594 1.011457 -0.171298 -0.118914 0.012948 -0.014304 11 C 0.025520 -0.009000 -0.003723 0.047432 -0.002172 -0.006923 12 H -0.010749 -0.005909 0.000027 0.001144 -0.000019 -0.000002 13 H 0.582490 0.011382 -0.000218 -0.026490 -0.001531 0.000321 14 C 0.011382 6.647941 0.029088 -0.214053 -0.079548 -0.025931 15 O -0.000218 0.029088 8.348145 -0.005144 0.004048 -0.001553 16 C -0.026490 -0.214053 -0.005144 5.558177 0.406234 0.442885 17 H -0.001531 -0.079548 0.004048 0.406234 0.552837 -0.024353 18 H 0.000321 -0.025931 -0.001553 0.442885 -0.024353 0.514274 19 H -0.002000 -0.070563 0.004700 0.401769 -0.029596 -0.025200 20 H -0.000454 -0.018951 0.004446 0.000224 0.000018 -0.000016 21 H 0.000124 0.002061 0.000252 -0.000216 -0.000001 -0.000001 22 C -0.000672 -0.034289 0.000714 0.001982 -0.000571 0.000014 23 C 0.000236 0.001564 0.000007 -0.001681 -0.000061 0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 H 0.000068 -0.000103 -0.000000 -0.000015 -0.000000 0.000000 26 H -0.000000 0.000070 0.000000 -0.000005 -0.000000 -0.000000 27 H 0.000000 0.000008 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000001 -0.000152 -0.107962 0.173428 -0.006884 2 C -0.000004 0.000122 -0.002797 0.711837 -0.422003 -0.106494 3 C -0.000007 -0.000463 0.005466 -1.573321 1.115481 0.026018 4 C -0.000125 0.001594 0.019552 1.136628 -1.764021 -0.017805 5 C -0.000277 0.004546 -0.018375 -0.225383 0.467036 0.037126 6 C 0.006706 0.022182 -0.096969 -0.429722 0.201226 0.003097 7 C -0.001127 -0.031584 0.439442 -0.374152 0.062934 -0.001289 8 C 0.000566 0.404593 0.005397 -0.118228 -0.108478 -0.000312 9 C -0.006028 -0.046168 0.009725 0.012231 -0.011133 0.000058 10 C -0.003816 0.018168 -0.010648 0.415071 -0.180401 0.000598 11 C 0.031474 -0.005463 -0.008419 0.624635 0.013845 0.002422 12 H 0.000032 0.000093 -0.000537 0.035264 -0.000968 0.000063 13 H -0.002000 -0.000454 0.000124 -0.000672 0.000236 0.000000 14 C -0.070563 -0.018951 0.002061 -0.034289 0.001564 0.000000 15 O 0.004700 0.004446 0.000252 0.000714 0.000007 0.000000 16 C 0.401769 0.000224 -0.000216 0.001982 -0.001681 0.000000 17 H -0.029596 0.000018 -0.000001 -0.000571 -0.000061 0.000000 18 H -0.025200 -0.000016 -0.000001 0.000014 0.000001 -0.000000 19 H 0.556164 0.000020 -0.000001 0.000530 0.000089 -0.000000 20 H 0.000020 0.535603 -0.010316 0.000025 -0.000530 0.000000 21 H -0.000001 -0.010316 0.594639 -0.011612 0.001287 0.000000 22 C 0.000530 0.000025 -0.011612 8.054069 -2.162602 0.018117 23 C 0.000089 -0.000530 0.001287 -2.162602 8.773938 0.376986 24 H -0.000000 0.000000 0.000000 0.018117 0.376986 0.600503 25 H 0.000000 -0.000000 0.000069 0.421231 -0.013843 -0.011095 26 H 0.000000 0.000050 0.000976 0.006539 -0.010484 0.000123 27 H -0.000000 0.000000 0.000065 -0.023301 0.044385 -0.000561 28 H 0.000000 0.000000 -0.000000 0.042432 -0.014482 0.004908 29 H -0.000000 -0.000000 0.000001 0.011627 -0.011244 0.000498 30 H 0.000000 0.000000 -0.000000 -0.015759 -0.003385 0.000024 25 26 27 28 29 30 1 C 0.002006 0.002878 -0.011992 0.440823 0.371341 0.429898 2 C 0.025680 0.035006 -0.097690 -0.100229 0.032975 -0.083724 3 C -0.009344 -0.027453 0.400693 -0.012875 -0.044579 0.019748 4 C 0.001277 0.430598 -0.024343 0.009431 -0.010088 0.014684 5 C -0.090048 -0.093381 0.040859 -0.000407 0.001808 -0.000651 6 C -0.026765 -0.032046 0.002955 0.000260 -0.000368 0.000185 7 C -0.012524 0.030072 0.002430 0.000158 -0.000344 0.000066 8 C -0.002161 0.010712 0.000360 0.000014 -0.000036 0.000026 9 C -0.002049 -0.002034 0.000087 0.000001 0.000001 -0.000002 10 C 0.008394 -0.002628 -0.000337 0.000027 0.000027 -0.000015 11 C 0.029760 -0.015318 -0.001413 0.000172 0.000315 -0.000279 12 H 0.000871 0.000063 0.000000 0.000001 -0.000000 0.000000 13 H 0.000068 -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000103 0.000070 0.000008 0.000000 0.000000 -0.000000 15 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000015 -0.000005 -0.000000 -0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000050 0.000000 0.000000 -0.000000 0.000000 21 H 0.000069 0.000976 0.000065 -0.000000 0.000001 -0.000000 22 C 0.421231 0.006539 -0.023301 0.042432 0.011627 -0.015759 23 C -0.013843 -0.010484 0.044385 -0.014482 -0.011244 -0.003385 24 H -0.011095 0.000123 -0.000561 0.004908 0.000498 0.000024 25 H 0.601159 -0.000567 0.000122 -0.000078 0.000028 0.000024 26 H -0.000567 0.597592 -0.011018 0.000030 0.000003 -0.000049 27 H 0.000122 -0.011018 0.598581 0.000008 0.001236 0.002946 28 H -0.000078 0.000030 0.000008 0.561302 -0.027579 -0.026097 29 H 0.000028 0.000003 0.001236 -0.027579 0.561861 -0.032135 30 H 0.000024 -0.000049 0.002946 -0.026097 -0.032135 0.564743 Mulliken charges: 1 1 C -0.516020 2 C 0.779161 3 C -0.453685 4 C -0.297355 5 C 0.785005 6 C 0.900095 7 C -0.428082 8 C -0.120243 9 C 0.897801 10 C -0.809491 11 C -0.717147 12 H 0.077549 13 H 0.094641 14 C 0.494312 15 O -0.493186 16 C -0.587066 17 H 0.139358 18 H 0.152327 19 H 0.136693 20 H 0.122261 21 H 0.080989 22 C -0.415372 23 C -0.527126 24 H 0.073900 25 H 0.077902 26 H 0.080271 27 H 0.075919 28 H 0.122182 29 H 0.144653 30 H 0.129752 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119433 2 C 0.779161 3 C -0.377766 4 C -0.217084 5 C 0.785005 6 C 0.900095 7 C -0.347093 8 C 0.002018 9 C 0.897801 10 C -0.714850 11 C -0.639598 14 C 0.494312 15 O -0.493186 16 C -0.158688 22 C -0.337470 23 C -0.453226 Electronic spatial extent (au): = 5249.7076 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7438 Y= 2.2027 Z= 0.5283 Tot= 4.3758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.4545 YY= -89.6750 ZZ= -96.6449 XY= 12.1003 XZ= 3.1304 YZ= -1.4279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8630 YY= 5.9165 ZZ= -1.0535 XY= 12.1003 XZ= 3.1304 YZ= -1.4279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.1530 YYY= -1.0885 ZZZ= -0.6587 XYY= -9.1208 XXY= 58.5697 XXZ= 14.5076 XZZ= 9.2360 YZZ= -1.1855 YYZ= -0.3385 XYZ= 3.9617 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6599.7564 YYYY= -633.1641 ZZZZ= -180.5435 XXXY= 282.0294 XXXZ= 69.2909 YYYX= -6.9485 YYYZ= -4.1645 ZZZX= -1.5052 ZZZY= 1.9491 XXYY= -1200.2953 XXZZ= -1102.7515 YYZZ= -140.0013 XXYZ= -34.6754 YYXZ= 1.1701 ZZXY= 2.5077 N-N= 9.834826422264D+02 E-N=-3.491418289896D+03 KE= 6.544940964252D+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 -0.000558662 -0.000193689 -0.012326808 2 6 -0.002013949 -0.004279815 -0.059397166 3 6 0.053395899 0.000461263 -0.026202551 4 6 0.068584911 0.002351595 0.017963798 5 6 -0.000664694 -0.002089157 -0.049134199 6 6 -0.001299597 -0.000118106 0.047452779 7 6 0.057380088 0.038926286 -0.015511146 8 6 0.049539519 0.035080889 0.006481841 9 6 -0.003351589 -0.003738897 -0.023278572 10 6 -0.046534605 -0.032381686 0.011155473 11 6 -0.057827919 -0.040543968 -0.017214560 12 1 0.009622787 0.006045914 -0.005821567 13 1 0.010796928 0.007383333 -0.003834263 14 6 -0.010769786 -0.002602193 0.097052822 15 8 0.018740809 0.013858072 0.011706966 16 6 -0.012373826 -0.007615841 0.014131853 17 1 -0.005146878 0.012272213 -0.000955661 18 1 0.002437280 0.000067060 -0.016761478 19 1 0.010796536 -0.008353993 0.000094489 20 1 -0.012476138 -0.009085354 -0.001837219 21 1 -0.009728379 -0.006748975 -0.005159809 22 6 -0.067980796 -0.000699050 0.020135924 23 6 -0.052695152 0.000039661 -0.026193734 24 1 0.009058045 -0.000167693 0.006671440 25 1 0.011514031 0.000341689 0.006050147 26 1 -0.011388860 -0.000471468 0.005719733 27 1 -0.008623327 -0.000317644 0.007349904 28 1 0.011478423 0.005220663 0.005946372 29 1 -0.001679173 -0.012245291 0.001185598 30 1 -0.008231927 0.009604183 0.004529595 ------------------------------------------------------------------- Cartesian Forces: Max 0.097052822 RMS 0.025068369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105549757 RMS 0.020435657 Search for a local minimum. Step number 1 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00466 0.00638 0.01361 0.01932 0.02579 Eigenvalues --- 0.02581 0.02678 0.02679 0.02736 0.02741 Eigenvalues --- 0.02766 0.02768 0.02768 0.02779 0.02781 Eigenvalues --- 0.02814 0.02823 0.02841 0.02849 0.02856 Eigenvalues --- 0.02856 0.02860 0.02871 0.06927 0.07036 Eigenvalues --- 0.07195 0.07265 0.15994 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22000 0.22937 0.22944 Eigenvalues --- 0.24000 0.24000 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30107 0.31387 Eigenvalues --- 0.32146 0.32150 0.32159 0.32171 0.32188 Eigenvalues --- 0.32191 0.33187 0.33235 0.33274 0.33387 Eigenvalues --- 0.33707 0.33741 0.33743 0.33769 0.49125 Eigenvalues --- 0.49143 0.49986 0.50062 0.52365 0.52386 Eigenvalues --- 0.54986 0.54990 0.55842 0.56027 0.56341 Eigenvalues --- 0.56495 0.56743 0.56990 0.99045 RFO step: Lambda=-1.01462115D-01 EMin= 4.65517948D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.06962699 RMS(Int)= 0.00023005 Iteration 2 RMS(Cart)= 0.00030907 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85280 0.00067 0.00000 0.00116 0.00116 2.85395 R2 2.10500 -0.01387 0.00000 -0.02364 -0.02364 2.08136 R3 2.10577 -0.01202 0.00000 -0.02052 -0.02052 2.08525 R4 2.10496 -0.01330 0.00000 -0.02267 -0.02267 2.08229 R5 2.53312 0.06046 0.00000 0.06524 0.06524 2.59837 R6 2.53295 0.06001 0.00000 0.06476 0.06476 2.59771 R7 2.53852 0.04848 0.00000 0.05251 0.05251 2.59103 R8 2.08641 -0.01112 0.00000 -0.01851 -0.01851 2.06790 R9 2.55554 0.05473 0.00000 0.06072 0.06072 2.61626 R10 2.07769 -0.00813 0.00000 -0.01337 -0.01337 2.06431 R11 2.57531 0.09773 0.00000 0.11282 0.11282 2.68813 R12 2.55615 0.05351 0.00000 0.05944 0.05944 2.61559 R13 2.55593 0.05687 0.00000 0.06296 0.06294 2.61886 R14 2.55455 0.05470 0.00000 0.06052 0.06050 2.61505 R15 2.53956 0.04560 0.00000 0.04939 0.04939 2.58894 R16 2.07827 -0.00852 0.00000 -0.01403 -0.01403 2.06424 R17 2.53668 0.06538 0.00000 0.07105 0.07107 2.60775 R18 2.08725 -0.01463 0.00000 -0.02437 -0.02437 2.06287 R19 2.53426 0.06713 0.00000 0.07274 0.07277 2.60702 R20 2.57551 0.10555 0.00000 0.12188 0.12188 2.69740 R21 2.53963 0.04826 0.00000 0.05249 0.05250 2.59213 R22 2.08377 -0.01336 0.00000 -0.02216 -0.02216 2.06161 R23 2.07721 -0.00811 0.00000 -0.01334 -0.01334 2.06387 R24 2.29024 0.02604 0.00000 0.01722 0.01722 2.30745 R25 2.87751 0.00277 0.00000 0.00497 0.00497 2.88248 R26 2.10532 -0.01235 0.00000 -0.02106 -0.02106 2.08426 R27 2.10570 -0.01599 0.00000 -0.02728 -0.02728 2.07841 R28 2.10554 -0.01265 0.00000 -0.02158 -0.02158 2.08396 R29 2.53803 0.04987 0.00000 0.05401 0.05401 2.59204 R30 2.07766 -0.00806 0.00000 -0.01326 -0.01326 2.06439 R31 2.08573 -0.01115 0.00000 -0.01854 -0.01854 2.06719 A1 1.95707 -0.00169 0.00000 -0.00445 -0.00444 1.95263 A2 1.91271 0.00423 0.00000 0.01145 0.01145 1.92416 A3 1.94503 0.00007 0.00000 0.00021 0.00021 1.94524 A4 1.88398 -0.00139 0.00000 -0.00383 -0.00382 1.88016 A5 1.87184 0.00123 0.00000 0.00379 0.00379 1.87563 A6 1.89088 -0.00264 0.00000 -0.00771 -0.00771 1.88317 A7 2.11992 -0.00113 0.00000 -0.00320 -0.00320 2.11672 A8 2.12664 -0.00047 0.00000 -0.00185 -0.00185 2.12480 A9 2.03660 0.00161 0.00000 0.00507 0.00506 2.04167 A10 2.11768 -0.00051 0.00000 -0.00003 -0.00003 2.11765 A11 2.07587 0.00247 0.00000 0.00615 0.00615 2.08202 A12 2.08962 -0.00197 0.00000 -0.00611 -0.00611 2.08351 A13 2.15511 -0.00593 0.00000 -0.01365 -0.01366 2.14145 A14 1.98197 0.01315 0.00000 0.03494 0.03493 2.01690 A15 2.14608 -0.00723 0.00000 -0.02131 -0.02131 2.12477 A16 2.15022 -0.00605 0.00000 -0.01192 -0.01192 2.13830 A17 1.98374 0.01150 0.00000 0.02264 0.02264 2.00638 A18 2.14921 -0.00545 0.00000 -0.01071 -0.01071 2.13850 A19 2.15087 -0.00619 0.00000 -0.01181 -0.01179 2.13908 A20 2.14724 -0.00490 0.00000 -0.00917 -0.00915 2.13810 A21 1.98504 0.01108 0.00000 0.02099 0.02095 2.00599 A22 2.15916 -0.00557 0.00000 -0.01365 -0.01368 2.14548 A23 2.14188 -0.00729 0.00000 -0.02100 -0.02098 2.12090 A24 1.98189 0.01286 0.00000 0.03464 0.03466 2.01655 A25 2.10376 0.00381 0.00000 0.00940 0.00942 2.11317 A26 2.06169 0.00357 0.00000 0.01042 0.01041 2.07210 A27 2.11772 -0.00738 0.00000 -0.01982 -0.01983 2.09789 A28 2.05450 -0.00642 0.00000 -0.01117 -0.01112 2.04338 A29 2.09465 0.00153 0.00000 0.00214 0.00212 2.09677 A30 2.13403 0.00489 0.00000 0.00903 0.00900 2.14304 A31 2.10106 0.00460 0.00000 0.01182 0.01185 2.11291 A32 2.13178 -0.00509 0.00000 -0.01361 -0.01363 2.11815 A33 2.05034 0.00049 0.00000 0.00179 0.00178 2.05211 A34 2.16280 -0.00751 0.00000 -0.01738 -0.01740 2.14541 A35 2.13984 -0.00647 0.00000 -0.01955 -0.01954 2.12029 A36 1.98048 0.01398 0.00000 0.03691 0.03692 2.01740 A37 2.12822 0.00083 0.00000 0.00170 0.00170 2.12992 A38 2.11223 -0.00493 0.00000 -0.01012 -0.01012 2.10211 A39 2.04273 0.00410 0.00000 0.00842 0.00842 2.05115 A40 1.93331 0.00283 0.00000 0.00708 0.00710 1.94041 A41 1.93214 -0.00778 0.00000 -0.02017 -0.02014 1.91200 A42 1.94609 0.00205 0.00000 0.00506 0.00508 1.95117 A43 1.86439 0.00354 0.00000 0.01095 0.01099 1.87538 A44 1.92484 -0.00482 0.00000 -0.01568 -0.01567 1.90916 A45 1.86005 0.00417 0.00000 0.01288 0.01291 1.87296 A46 2.15745 -0.00661 0.00000 -0.01507 -0.01507 2.14238 A47 2.14793 -0.00730 0.00000 -0.02174 -0.02174 2.12618 A48 1.97746 0.01391 0.00000 0.03683 0.03683 2.01428 A49 2.11548 -0.00005 0.00000 0.00112 0.00112 2.11660 A50 2.08182 0.00155 0.00000 0.00367 0.00367 2.08549 A51 2.08580 -0.00150 0.00000 -0.00478 -0.00478 2.08103 D1 2.81106 0.00045 0.00000 0.00235 0.00234 2.81340 D2 -0.32449 -0.00015 0.00000 -0.00109 -0.00108 -0.32557 D3 -1.38030 0.00046 0.00000 0.00238 0.00236 -1.37794 D4 1.76734 -0.00014 0.00000 -0.00106 -0.00106 1.76628 D5 0.71247 -0.00001 0.00000 0.00042 0.00041 0.71288 D6 -2.42308 -0.00061 0.00000 -0.00302 -0.00301 -2.42609 D7 3.12434 -0.00021 0.00000 -0.00120 -0.00120 3.12314 D8 -0.01083 -0.00055 0.00000 -0.00316 -0.00319 -0.01402 D9 -0.02300 0.00035 0.00000 0.00205 0.00204 -0.02096 D10 3.12502 0.00002 0.00000 0.00009 0.00005 3.12507 D11 -3.13065 0.00012 0.00000 0.00086 0.00086 -3.12979 D12 -0.00249 0.00026 0.00000 0.00182 0.00182 -0.00066 D13 0.01671 -0.00045 0.00000 -0.00240 -0.00240 0.01432 D14 -3.13831 -0.00030 0.00000 -0.00144 -0.00143 -3.13974 D15 0.00836 0.00014 0.00000 0.00052 0.00051 0.00888 D16 3.14135 -0.00058 0.00000 -0.00320 -0.00326 3.13809 D17 -3.13970 0.00049 0.00000 0.00255 0.00255 -3.13716 D18 -0.00672 -0.00022 0.00000 -0.00117 -0.00123 -0.00795 D19 -3.12364 -0.00054 0.00000 -0.00296 -0.00295 -3.12660 D20 0.01258 -0.00045 0.00000 -0.00251 -0.00252 0.01006 D21 0.02735 0.00014 0.00000 0.00083 0.00078 0.02813 D22 -3.11961 0.00023 0.00000 0.00128 0.00121 -3.11840 D23 0.61087 -0.00032 0.00000 -0.00184 -0.00184 0.60903 D24 -2.54013 -0.00004 0.00000 -0.00050 -0.00052 -2.54065 D25 -2.52485 -0.00048 0.00000 -0.00243 -0.00241 -2.52726 D26 0.60734 -0.00019 0.00000 -0.00109 -0.00109 0.60624 D27 -0.01908 0.00038 0.00000 0.00225 0.00224 -0.01683 D28 -3.13013 0.00010 0.00000 0.00107 0.00108 -3.12905 D29 3.11715 0.00048 0.00000 0.00269 0.00267 3.11982 D30 0.00610 0.00019 0.00000 0.00151 0.00151 0.00761 D31 3.12389 0.00032 0.00000 0.00184 0.00183 3.12572 D32 0.00771 0.00025 0.00000 0.00177 0.00176 0.00947 D33 -0.00909 0.00013 0.00000 0.00075 0.00074 -0.00835 D34 -3.12527 0.00006 0.00000 0.00068 0.00067 -3.12460 D35 -3.12845 -0.00027 0.00000 -0.00151 -0.00151 -3.12996 D36 0.02610 0.00009 0.00000 0.00057 0.00054 0.02664 D37 0.00455 -0.00009 0.00000 -0.00043 -0.00043 0.00412 D38 -3.12409 0.00027 0.00000 0.00165 0.00162 -3.12247 D39 0.00671 -0.00011 0.00000 -0.00054 -0.00053 0.00618 D40 -3.12736 -0.00003 0.00000 -0.00023 -0.00021 -3.12758 D41 3.12498 -0.00029 0.00000 -0.00114 -0.00115 3.12383 D42 -0.00909 -0.00021 0.00000 -0.00083 -0.00083 -0.00993 D43 0.00092 -0.00006 0.00000 -0.00020 -0.00019 0.00072 D44 -3.14140 -0.00005 0.00000 -0.00021 -0.00021 3.14157 D45 3.13474 -0.00010 0.00000 -0.00038 -0.00038 3.13437 D46 -0.00757 -0.00009 0.00000 -0.00040 -0.00040 -0.00797 D47 -0.00524 0.00007 0.00000 0.00041 0.00040 -0.00484 D48 3.13408 -0.00014 0.00000 -0.00082 -0.00083 3.13325 D49 3.13709 0.00007 0.00000 0.00043 0.00043 3.13752 D50 -0.00677 -0.00015 0.00000 -0.00080 -0.00080 -0.00757 D51 0.00151 -0.00006 0.00000 -0.00031 -0.00030 0.00121 D52 -3.13833 0.00001 0.00000 0.00008 0.00009 -3.13824 D53 -3.14084 -0.00005 0.00000 -0.00033 -0.00034 -3.14117 D54 0.00251 0.00001 0.00000 0.00006 0.00005 0.00256 D55 0.00244 0.00001 0.00000 -0.00006 -0.00006 0.00238 D56 3.13214 -0.00044 0.00000 -0.00231 -0.00235 3.12979 D57 -3.13699 0.00023 0.00000 0.00113 0.00115 -3.13584 D58 -0.00729 -0.00022 0.00000 -0.00112 -0.00114 -0.00843 D59 1.10551 -0.00140 0.00000 -0.00609 -0.00608 1.09943 D60 -3.11281 -0.00014 0.00000 -0.00079 -0.00080 -3.11361 D61 -1.04519 0.00132 0.00000 0.00542 0.00541 -1.03978 D62 -2.03441 -0.00134 0.00000 -0.00572 -0.00570 -2.04011 D63 0.03046 -0.00008 0.00000 -0.00042 -0.00042 0.03004 D64 2.09808 0.00138 0.00000 0.00580 0.00579 2.10386 D65 0.00484 -0.00002 0.00000 0.00004 0.00006 0.00490 D66 -3.12329 -0.00019 0.00000 -0.00098 -0.00097 -3.12426 D67 3.11857 -0.00006 0.00000 0.00028 0.00029 3.11885 D68 -0.00957 -0.00023 0.00000 -0.00074 -0.00074 -0.01031 Item Value Threshold Converged? Maximum Force 0.105550 0.000450 NO RMS Force 0.020436 0.000300 NO Maximum Displacement 0.258073 0.001800 NO RMS Displacement 0.069413 0.001200 NO Predicted change in Energy=-5.138540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010101 0.000833 -0.098368 2 6 0 0.004940 -0.000024 1.411870 3 6 0 1.177628 0.002306 2.129791 4 6 0 1.174273 0.023145 3.500740 5 6 0 0.007355 0.032640 4.245692 6 6 0 0.008260 0.072249 5.667639 7 6 0 0.960272 0.770131 6.393719 8 6 0 0.957770 0.828273 7.762492 9 6 0 -0.008034 0.175918 8.501377 10 6 0 -0.962514 -0.532495 7.801125 11 6 0 -0.947456 -0.575888 6.430197 12 1 0 -1.737568 -1.171944 5.968416 13 1 0 -1.753576 -1.080416 8.315118 14 6 0 0.008481 0.249986 9.926759 15 8 0 0.859878 0.881604 10.532690 16 6 0 -1.053082 -0.471949 10.750508 17 1 0 -0.995559 -1.563806 10.605530 18 1 0 -0.888416 -0.272021 11.819425 19 1 0 -2.069800 -0.123026 10.504198 20 1 0 1.733665 1.409503 8.264296 21 1 0 1.755194 1.333539 5.899864 22 6 0 -1.160104 0.006886 3.502630 23 6 0 -1.166550 -0.006224 2.131061 24 1 0 -2.123629 -0.010041 1.601324 25 1 0 -2.144572 0.022868 3.975885 26 1 0 2.158542 0.019692 3.974572 27 1 0 2.132513 -0.008550 1.595433 28 1 0 -0.955259 -0.330635 -0.512263 29 1 0 0.207466 1.017600 -0.478983 30 1 0 0.788847 -0.667853 -0.499117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510247 0.000000 3 C 2.515515 1.374996 0.000000 4 C 3.782774 2.394005 1.371112 0.000000 5 C 4.344178 2.834012 2.418161 1.384465 0.000000 6 C 5.766449 4.256384 3.726752 2.461188 1.422498 7 C 6.606197 5.130752 4.337958 2.995515 2.462917 8 C 7.960895 6.474903 5.697182 4.342538 3.728834 9 C 8.601547 7.091702 6.483291 5.140775 4.258124 10 C 7.976992 6.483986 6.085249 4.834036 3.728421 11 C 6.623570 5.140261 4.831540 3.666373 2.460493 12 H 6.421497 5.017155 4.961077 3.999560 2.731951 13 H 8.664087 7.205169 6.929828 5.741810 4.571651 14 C 10.028223 8.518560 7.888027 6.534849 5.685223 15 O 10.701274 9.203127 8.454753 7.091129 6.401084 16 C 10.911095 9.410223 8.917273 7.600353 6.609975 17 H 10.864294 9.379222 8.888960 7.596356 6.633401 18 H 11.954730 10.449367 9.911246 8.575682 7.632604 19 H 10.805357 9.326849 8.982884 7.719702 6.596036 20 H 8.653853 7.206316 6.318349 4.992631 4.585310 21 H 6.387507 4.998387 4.039705 2.794708 2.735610 22 C 3.786371 2.393461 2.711034 2.334435 1.384111 23 C 2.520895 1.374650 2.344194 2.712257 2.418931 24 H 2.727980 2.137008 3.343312 3.805923 3.396410 25 H 4.608973 3.345908 3.800724 3.352685 2.168796 26 H 4.604888 3.347511 2.089429 1.092388 2.168244 27 H 2.715453 2.135494 1.094285 2.132937 3.397333 28 H 1.101408 2.175677 3.411818 4.556782 4.867929 29 H 1.103466 2.156826 2.962724 4.214481 4.830398 30 H 1.101901 2.170801 2.740697 4.077363 4.859490 6 7 8 9 10 6 C 0.000000 7 C 1.385842 0.000000 8 C 2.421064 1.370010 0.000000 9 C 2.835681 2.394354 1.379962 0.000000 10 C 2.420719 2.715646 2.353863 1.379577 0.000000 11 C 1.383824 2.335064 2.715983 2.395311 1.371697 12 H 2.164809 3.351251 3.805841 3.350211 2.090078 13 H 3.382580 3.805426 3.361530 2.158699 1.090956 14 C 4.262828 3.695786 2.433027 1.427401 2.464433 15 O 5.004901 4.141689 2.772440 2.318943 3.575225 16 C 5.220935 4.957617 3.829144 2.563288 2.951395 17 H 5.297839 5.197297 4.197666 2.903326 2.988207 18 H 6.226317 5.825978 4.591051 3.461959 4.027415 19 H 5.267710 5.184120 4.193817 2.889902 2.949636 20 H 3.392329 2.122732 1.091626 2.147430 3.354886 21 H 2.167155 1.092348 2.088197 3.349170 3.805630 22 C 2.461017 3.665642 4.827679 5.132573 4.336707 23 C 3.727428 4.826629 6.076359 6.477366 5.698089 24 H 4.592019 5.752057 6.939581 7.219492 6.329193 25 H 2.738458 4.005543 4.961007 5.006825 4.042048 26 H 2.737325 2.802014 4.055120 5.020999 4.968743 27 H 4.593673 5.000404 6.333475 7.232429 6.954446 28 H 6.267525 7.250760 8.571716 9.077419 8.315841 29 H 6.222084 6.918236 8.277724 9.022291 8.504812 30 H 6.259868 7.043321 8.397685 9.075014 8.484080 11 12 13 14 15 11 C 0.000000 12 H 1.092155 0.000000 13 H 2.111234 2.348541 0.000000 14 C 3.717773 4.554015 2.733532 0.000000 15 O 4.713935 5.638828 3.949340 1.221053 0.000000 16 C 4.322852 4.881282 2.606155 1.525342 2.353501 17 H 4.290886 4.712426 2.460537 2.181437 3.070502 18 H 5.398111 5.980403 3.698941 2.158494 2.458265 19 H 4.249968 4.667325 2.410117 2.189024 3.097274 20 H 3.807112 4.897386 4.285222 2.661677 2.487528 21 H 3.351340 4.299016 4.896131 4.521171 4.740139 22 C 2.992572 2.793422 4.969353 6.534074 7.366627 23 C 4.342244 4.050958 6.304050 7.887918 8.688039 24 H 5.002157 4.535478 6.808647 8.598045 9.458628 25 H 2.795575 2.358688 4.494336 6.332466 7.263321 26 H 4.004002 4.535977 5.946027 6.332798 6.740796 27 H 5.760470 5.954326 7.836118 8.601706 9.071192 28 H 6.946794 6.581718 8.895062 10.499481 11.258562 29 H 7.183997 7.081399 9.251139 10.435914 11.031821 30 H 7.144130 6.961744 9.182858 10.495252 11.140316 16 17 18 19 20 16 C 0.000000 17 H 1.102941 0.000000 18 H 1.099849 1.775874 0.000000 19 H 1.102783 1.800030 1.774172 0.000000 20 H 4.181755 4.665898 4.726709 4.672489 0.000000 21 H 5.888545 6.172888 6.678900 6.160524 2.365750 22 C 7.264466 7.276354 8.325903 7.061613 5.745841 23 C 8.632766 8.618116 9.695999 8.422525 6.930519 24 H 9.223177 9.206653 10.295823 8.903754 7.828730 25 H 6.879805 6.913028 7.948962 6.530371 5.945918 26 H 7.514622 7.511686 8.420853 7.780441 4.529219 27 H 9.704543 9.663617 10.664212 9.850819 6.829617 28 H 11.264082 11.186047 12.332008 11.074643 9.342717 29 H 11.397772 11.444534 12.414303 11.274628 8.884131 30 H 11.401103 11.282731 12.438504 11.381637 9.055688 21 22 23 24 25 21 H 0.000000 22 C 4.000713 0.000000 23 C 4.953325 1.371647 0.000000 24 H 5.943730 2.131580 1.093909 0.000000 25 H 4.541776 1.092429 2.088240 2.374881 0.000000 26 H 2.365509 3.352059 3.802031 4.895935 4.303115 27 H 4.524565 3.805124 3.342263 4.256147 4.894996 28 H 7.157611 4.034259 2.671525 2.436210 4.656490 29 H 6.571527 4.329554 3.122253 3.289032 5.134922 30 H 6.773947 4.501963 3.343527 3.650629 5.395154 26 27 28 29 30 26 H 0.000000 27 H 2.379448 0.000000 28 H 5.472675 3.752394 0.000000 29 H 4.963534 3.010314 1.780667 0.000000 30 H 4.728919 2.574347 1.776456 1.783020 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.774052 0.046453 -0.041127 2 6 0 -4.264180 0.038345 -0.008462 3 6 0 -3.565672 -1.058058 0.439422 4 6 0 -2.194697 -1.074659 0.449490 5 6 0 -1.430642 -0.000798 0.025477 6 6 0 -0.008426 -0.028754 0.020830 7 6 0 0.714058 -1.177845 -0.258752 8 6 0 2.083497 -1.209034 -0.283061 9 6 0 2.826581 -0.076815 -0.018100 10 6 0 2.129772 1.078242 0.270926 11 6 0 0.758232 1.092325 0.286136 12 1 0 0.299100 2.051011 0.536976 13 1 0 2.646992 2.011442 0.498534 14 6 0 4.252579 -0.132062 -0.048897 15 8 0 4.855438 -1.162104 -0.306860 16 6 0 5.080853 1.114128 0.247144 17 1 0 4.915826 1.466329 1.279229 18 1 0 6.150265 0.877780 0.146312 19 1 0 4.857419 1.931445 -0.458690 20 1 0 2.582614 -2.149373 -0.524497 21 1 0 0.217179 -2.120543 -0.498864 22 6 0 -2.154781 1.099642 -0.399279 23 6 0 -3.526078 1.122490 -0.420167 24 1 0 -4.040022 2.017527 -0.782668 25 1 0 -1.665225 2.004007 -0.767872 26 1 0 -1.737217 -1.991768 0.827556 27 1 0 -4.115737 -1.936309 0.790939 28 1 0 -6.177796 1.069511 -0.099802 29 1 0 -6.139966 -0.510092 -0.920900 30 1 0 -6.199193 -0.425738 0.859139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3029381 0.2059584 0.1921826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 963.2234692370 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.34D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 8.23D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000901 0.000021 -0.000245 Ang= -0.11 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) = -655.447358957 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499983 0.000073812 -0.004582697 2 6 -0.001152824 -0.003162007 -0.021410327 3 6 0.018382825 0.000787739 -0.010173580 4 6 0.029187137 0.001686234 0.007729358 5 6 -0.000240392 -0.001120053 -0.027353310 6 6 -0.000619592 0.000103157 0.026911653 7 6 0.024126198 0.016236488 -0.006108220 8 6 0.017318110 0.011993729 0.002751417 9 6 -0.001508255 -0.002053776 -0.017233168 10 6 -0.015591048 -0.010496310 0.005022545 11 6 -0.024466090 -0.016630294 -0.006880554 12 1 0.005910229 0.003617378 -0.003152967 13 1 0.004909279 0.003349659 -0.000847211 14 6 -0.001898356 0.001066186 0.048260952 15 8 0.004244402 0.002905476 -0.002802881 16 6 -0.005400724 -0.003225400 0.005730119 17 1 -0.002936644 0.006023904 -0.001726435 18 1 0.002063167 0.000590985 -0.008099866 19 1 0.005272753 -0.004582538 -0.001328722 20 1 -0.005794549 -0.004190382 0.000203748 21 1 -0.005936477 -0.003968537 -0.002991258 22 6 -0.028849192 -0.000200830 0.008648387 23 6 -0.017690614 0.000310670 -0.010511340 24 1 0.004779884 -0.000179588 0.003330201 25 1 0.007058202 0.000270781 0.003575748 26 1 -0.006988370 -0.000411518 0.003405381 27 1 -0.004610614 -0.000277692 0.003755082 28 1 0.005144762 0.002616839 0.003123269 29 1 -0.000668525 -0.005830274 0.000444899 30 1 -0.003544702 0.004696160 0.002309776 ------------------------------------------------------------------- Cartesian Forces: Max 0.048260952 RMS 0.010911676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040136195 RMS 0.007473845 Search for a local minimum. Step number 2 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.94D-02 DEPred=-5.14D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0135D-01 Trust test= 9.61D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00638 0.01357 0.01936 0.02579 Eigenvalues --- 0.02581 0.02679 0.02680 0.02736 0.02740 Eigenvalues --- 0.02768 0.02769 0.02770 0.02782 0.02782 Eigenvalues --- 0.02815 0.02823 0.02841 0.02849 0.02856 Eigenvalues --- 0.02856 0.02860 0.02871 0.06904 0.07043 Eigenvalues --- 0.07205 0.07271 0.15827 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16022 0.21999 0.22001 0.22805 0.22971 Eigenvalues --- 0.23734 0.24034 0.24889 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25013 0.30102 0.31378 Eigenvalues --- 0.32099 0.32148 0.32156 0.32167 0.32183 Eigenvalues --- 0.32190 0.33170 0.33211 0.33261 0.33392 Eigenvalues --- 0.33652 0.33722 0.33742 0.33763 0.49443 Eigenvalues --- 0.49502 0.50102 0.50167 0.52070 0.52381 Eigenvalues --- 0.54981 0.54984 0.55944 0.56258 0.56444 Eigenvalues --- 0.56731 0.56989 0.61336 0.99648 RFO step: Lambda=-5.24965569D-03 EMin= 4.65518274D-03 Quartic linear search produced a step of 0.70930. Iteration 1 RMS(Cart)= 0.03681559 RMS(Int)= 0.00080340 Iteration 2 RMS(Cart)= 0.00102897 RMS(Int)= 0.00015335 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00015335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85395 -0.00129 0.00082 -0.00813 -0.00731 2.84665 R2 2.08136 -0.00647 -0.01677 -0.00912 -0.02589 2.05547 R3 2.08525 -0.00565 -0.01456 -0.00810 -0.02266 2.06259 R4 2.08229 -0.00620 -0.01608 -0.00869 -0.02478 2.05752 R5 2.59837 0.02139 0.04628 -0.00134 0.04490 2.64327 R6 2.59771 0.02074 0.04594 -0.00283 0.04307 2.64078 R7 2.59103 0.01650 0.03725 -0.00310 0.03416 2.62519 R8 2.06790 -0.00585 -0.01313 -0.01037 -0.02350 2.04440 R9 2.61626 0.01727 0.04307 -0.00782 0.03529 2.65155 R10 2.06431 -0.00482 -0.00948 -0.01013 -0.01961 2.04470 R11 2.68813 0.03771 0.08002 0.00834 0.08836 2.77649 R12 2.61559 0.01661 0.04216 -0.00853 0.03367 2.64926 R13 2.61886 0.01847 0.04464 -0.00607 0.03860 2.65746 R14 2.61505 0.01787 0.04291 -0.00549 0.03746 2.65251 R15 2.58894 0.01434 0.03503 -0.00649 0.02853 2.61747 R16 2.06424 -0.00501 -0.00995 -0.01045 -0.02040 2.04384 R17 2.60775 0.02087 0.05041 -0.00863 0.04174 2.64949 R18 2.06287 -0.00626 -0.01729 -0.00635 -0.02363 2.03924 R19 2.60702 0.02101 0.05161 -0.01006 0.04153 2.64855 R20 2.69740 0.04014 0.08645 0.00709 0.09354 2.79094 R21 2.59213 0.01556 0.03724 -0.00570 0.03155 2.62368 R22 2.06161 -0.00564 -0.01572 -0.00538 -0.02109 2.04051 R23 2.06387 -0.00492 -0.00946 -0.01064 -0.02010 2.04378 R24 2.30745 0.00307 0.01221 -0.01154 0.00067 2.30812 R25 2.88248 -0.00167 0.00353 -0.01451 -0.01099 2.87149 R26 2.08426 -0.00589 -0.01494 -0.00880 -0.02374 2.06052 R27 2.07841 -0.00746 -0.01935 -0.01051 -0.02986 2.04855 R28 2.08396 -0.00601 -0.01531 -0.00892 -0.02423 2.05973 R29 2.59204 0.01719 0.03831 -0.00261 0.03569 2.62773 R30 2.06439 -0.00481 -0.00941 -0.01019 -0.01959 2.04480 R31 2.06719 -0.00579 -0.01315 -0.01000 -0.02315 2.04404 A1 1.95263 -0.00126 -0.00315 -0.00675 -0.00988 1.94275 A2 1.92416 0.00230 0.00812 0.00945 0.01761 1.94177 A3 1.94524 -0.00024 0.00015 -0.00266 -0.00250 1.94274 A4 1.88016 -0.00058 -0.00271 -0.00165 -0.00431 1.87584 A5 1.87563 0.00109 0.00269 0.00934 0.01203 1.88766 A6 1.88317 -0.00138 -0.00547 -0.00786 -0.01331 1.86985 A7 2.11672 -0.00060 -0.00227 -0.00232 -0.00463 2.11209 A8 2.12480 -0.00062 -0.00131 -0.00392 -0.00527 2.11953 A9 2.04167 0.00122 0.00359 0.00628 0.00971 2.05138 A10 2.11765 -0.00027 -0.00002 0.00069 0.00062 2.11827 A11 2.08202 0.00119 0.00436 0.00362 0.00795 2.08997 A12 2.08351 -0.00092 -0.00434 -0.00426 -0.00861 2.07490 A13 2.14145 -0.00431 -0.00969 -0.01775 -0.02745 2.11400 A14 2.01690 0.00844 0.02478 0.04171 0.06637 2.08326 A15 2.12477 -0.00413 -0.01512 -0.02416 -0.03935 2.08542 A16 2.13830 -0.00407 -0.00846 -0.01390 -0.02240 2.11590 A17 2.00638 0.00796 0.01606 0.02793 0.04405 2.05043 A18 2.13850 -0.00389 -0.00760 -0.01401 -0.02165 2.11685 A19 2.13908 -0.00434 -0.00836 -0.01653 -0.02494 2.11414 A20 2.13810 -0.00374 -0.00649 -0.01533 -0.02186 2.11624 A21 2.00599 0.00808 0.01486 0.03190 0.04683 2.05281 A22 2.14548 -0.00471 -0.00971 -0.02035 -0.03004 2.11544 A23 2.12090 -0.00372 -0.01488 -0.02094 -0.03583 2.08507 A24 2.01655 0.00843 0.02458 0.04128 0.06585 2.08240 A25 2.11317 0.00027 0.00668 -0.00669 -0.00006 2.11311 A26 2.07210 0.00345 0.00738 0.02310 0.03050 2.10260 A27 2.09789 -0.00371 -0.01406 -0.01642 -0.03046 2.06743 A28 2.04338 0.00124 -0.00789 0.02241 0.01446 2.05784 A29 2.09677 -0.00181 0.00150 -0.01551 -0.01398 2.08279 A30 2.14304 0.00058 0.00639 -0.00690 -0.00048 2.14256 A31 2.11291 0.00035 0.00840 -0.00779 0.00059 2.11350 A32 2.11815 -0.00229 -0.00967 -0.00917 -0.01885 2.09931 A33 2.05211 0.00194 0.00126 0.01694 0.01820 2.07032 A34 2.14541 -0.00523 -0.01234 -0.01943 -0.03174 2.11366 A35 2.12029 -0.00337 -0.01386 -0.01998 -0.03389 2.08641 A36 2.01740 0.00859 0.02618 0.03929 0.06541 2.08281 A37 2.12992 -0.00362 0.00121 -0.02607 -0.02487 2.10505 A38 2.10211 -0.00426 -0.00718 -0.01766 -0.02484 2.07727 A39 2.05115 0.00788 0.00597 0.04373 0.04971 2.10086 A40 1.94041 0.00086 0.00504 -0.00463 0.00034 1.94075 A41 1.91200 -0.00464 -0.01428 -0.01524 -0.02944 1.88256 A42 1.95117 0.00028 0.00360 -0.00759 -0.00406 1.94711 A43 1.87538 0.00294 0.00780 0.02672 0.03460 1.90997 A44 1.90916 -0.00264 -0.01112 -0.02701 -0.03833 1.87083 A45 1.87296 0.00339 0.00916 0.03040 0.03961 1.91258 A46 2.14238 -0.00454 -0.01069 -0.01792 -0.02860 2.11378 A47 2.12618 -0.00422 -0.01542 -0.02469 -0.04014 2.08605 A48 2.01428 0.00876 0.02612 0.04274 0.06885 2.08314 A49 2.11660 -0.00004 0.00079 0.00115 0.00188 2.11848 A50 2.08549 0.00064 0.00260 0.00103 0.00365 2.08915 A51 2.08103 -0.00060 -0.00339 -0.00212 -0.00549 2.07554 D1 2.81340 0.00034 0.00166 0.01276 0.01430 2.82770 D2 -0.32557 -0.00010 -0.00076 -0.00899 -0.00959 -0.33516 D3 -1.37794 0.00034 0.00168 0.01263 0.01415 -1.36379 D4 1.76628 -0.00010 -0.00075 -0.00912 -0.00974 1.75654 D5 0.71288 -0.00002 0.00029 0.00731 0.00746 0.72033 D6 -2.42609 -0.00046 -0.00214 -0.01443 -0.01643 -2.44253 D7 3.12314 -0.00012 -0.00085 -0.00658 -0.00747 3.11566 D8 -0.01402 -0.00043 -0.00226 -0.01933 -0.02188 -0.03590 D9 -0.02096 0.00030 0.00145 0.01416 0.01549 -0.00547 D10 3.12507 -0.00001 0.00004 0.00141 0.00109 3.12615 D11 -3.12979 0.00010 0.00061 0.00769 0.00830 -3.12150 D12 -0.00066 0.00022 0.00129 0.01324 0.01464 0.01398 D13 0.01432 -0.00032 -0.00170 -0.01315 -0.01477 -0.00046 D14 -3.13974 -0.00020 -0.00102 -0.00760 -0.00842 3.13502 D15 0.00888 0.00005 0.00036 -0.00107 -0.00086 0.00801 D16 3.13809 -0.00051 -0.00232 -0.01948 -0.02251 3.11557 D17 -3.13716 0.00036 0.00181 0.01170 0.01346 -3.12370 D18 -0.00795 -0.00019 -0.00087 -0.00670 -0.00819 -0.01614 D19 -3.12660 -0.00043 -0.00209 -0.01612 -0.01804 3.13854 D20 0.01006 -0.00033 -0.00179 -0.01262 -0.01439 -0.00433 D21 0.02813 0.00007 0.00055 0.00294 0.00290 0.03103 D22 -3.11840 0.00017 0.00086 0.00644 0.00656 -3.11184 D23 0.60903 -0.00025 -0.00130 -0.01030 -0.01163 0.59739 D24 -2.54065 -0.00005 -0.00037 -0.00416 -0.00479 -2.54545 D25 -2.52726 -0.00039 -0.00171 -0.01418 -0.01561 -2.54287 D26 0.60624 -0.00019 -0.00077 -0.00803 -0.00878 0.59747 D27 -0.01683 0.00033 0.00159 0.01376 0.01526 -0.00157 D28 -3.12905 0.00010 0.00077 0.00772 0.00874 -3.12031 D29 3.11982 0.00043 0.00190 0.01725 0.01892 3.13875 D30 0.00761 0.00019 0.00107 0.01122 0.01240 0.02001 D31 3.12572 0.00028 0.00130 0.01171 0.01293 3.13865 D32 0.00947 0.00023 0.00125 0.01150 0.01275 0.02221 D33 -0.00835 0.00015 0.00052 0.00617 0.00661 -0.00174 D34 -3.12460 0.00009 0.00047 0.00597 0.00643 -3.11817 D35 -3.12996 -0.00021 -0.00107 -0.00798 -0.00903 -3.13899 D36 0.02664 0.00006 0.00038 0.00295 0.00299 0.02963 D37 0.00412 -0.00007 -0.00031 -0.00246 -0.00272 0.00140 D38 -3.12247 0.00020 0.00115 0.00847 0.00930 -3.11317 D39 0.00618 -0.00013 -0.00038 -0.00516 -0.00541 0.00077 D40 -3.12758 -0.00005 -0.00015 -0.00304 -0.00301 -3.13059 D41 3.12383 -0.00023 -0.00082 -0.00574 -0.00658 3.11725 D42 -0.00993 -0.00015 -0.00059 -0.00362 -0.00419 -0.01412 D43 0.00072 -0.00003 -0.00014 -0.00013 -0.00016 0.00057 D44 3.14157 -0.00002 -0.00015 -0.00004 -0.00015 3.14142 D45 3.13437 -0.00008 -0.00027 -0.00210 -0.00223 3.13213 D46 -0.00797 -0.00007 -0.00028 -0.00201 -0.00223 -0.01020 D47 -0.00484 0.00009 0.00029 0.00369 0.00394 -0.00090 D48 3.13325 -0.00010 -0.00059 -0.00384 -0.00449 3.12876 D49 3.13752 0.00008 0.00030 0.00360 0.00393 3.14145 D50 -0.00757 -0.00011 -0.00057 -0.00393 -0.00450 -0.01207 D51 0.00121 -0.00003 -0.00022 -0.00122 -0.00137 -0.00016 D52 -3.13824 -0.00001 0.00006 0.00030 0.00038 -3.13786 D53 -3.14117 -0.00002 -0.00024 -0.00111 -0.00136 3.14065 D54 0.00256 0.00000 0.00004 0.00041 0.00039 0.00295 D55 0.00238 -0.00003 -0.00004 -0.00239 -0.00247 -0.00009 D56 3.12979 -0.00037 -0.00167 -0.01316 -0.01526 3.11453 D57 -3.13584 0.00016 0.00081 0.00491 0.00589 -3.12995 D58 -0.00843 -0.00018 -0.00081 -0.00586 -0.00689 -0.01532 D59 1.09943 -0.00132 -0.00431 -0.02667 -0.03088 1.06855 D60 -3.11361 -0.00010 -0.00057 -0.00616 -0.00675 -3.12035 D61 -1.03978 0.00127 0.00384 0.01702 0.02074 -1.01904 D62 -2.04011 -0.00128 -0.00404 -0.02514 -0.02905 -2.06916 D63 0.03004 -0.00007 -0.00030 -0.00462 -0.00491 0.02513 D64 2.10386 0.00130 0.00410 0.01856 0.02257 2.12644 D65 0.00490 -0.00005 0.00004 -0.00120 -0.00091 0.00398 D66 -3.12426 -0.00018 -0.00069 -0.00676 -0.00728 -3.13154 D67 3.11885 -0.00002 0.00020 0.00349 0.00391 3.12276 D68 -0.01031 -0.00015 -0.00052 -0.00207 -0.00245 -0.01276 Item Value Threshold Converged? Maximum Force 0.040136 0.000450 NO RMS Force 0.007474 0.000300 NO Maximum Displacement 0.131319 0.001800 NO RMS Displacement 0.036456 0.001200 NO Predicted change in Energy=-9.434524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018010 -0.022989 -0.131767 2 6 0 0.007999 -0.014296 1.374555 3 6 0 1.201752 0.013098 2.103064 4 6 0 1.200716 0.052030 3.491707 5 6 0 -0.000873 0.055706 4.216254 6 6 0 -0.004705 0.093014 5.685032 7 6 0 0.980274 0.800576 6.396902 8 6 0 0.976153 0.839644 7.781449 9 6 0 -0.011046 0.173375 8.521229 10 6 0 -0.993709 -0.534370 7.815666 11 6 0 -0.991247 -0.574208 6.427847 12 1 0 -1.748383 -1.149793 5.912937 13 1 0 -1.765291 -1.071161 8.347145 14 6 0 0.021413 0.240435 9.996250 15 8 0 0.897197 0.868377 10.571165 16 6 0 -1.049177 -0.488384 10.790997 17 1 0 -1.018207 -1.561833 10.602108 18 1 0 -0.866954 -0.301918 11.843224 19 1 0 -2.048758 -0.143475 10.526616 20 1 0 1.731964 1.394687 8.315467 21 1 0 1.742062 1.343566 5.854133 22 6 0 -1.196955 0.024028 3.485648 23 6 0 -1.189094 -0.007848 2.095503 24 1 0 -2.132893 -0.022212 1.567277 25 1 0 -2.143012 0.045854 4.010390 26 1 0 2.143140 0.047891 4.023277 27 1 0 2.149411 -0.005363 1.581523 28 1 0 -0.936925 -0.356765 -0.531513 29 1 0 0.210416 0.974084 -0.531946 30 1 0 0.795789 -0.679453 -0.518523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506380 0.000000 3 C 2.529232 1.398757 0.000000 4 C 3.812347 2.430907 1.389190 0.000000 5 C 4.348774 2.842575 2.431809 1.403139 0.000000 6 C 5.818000 4.311831 3.780532 2.503077 1.469257 7 C 6.650393 5.180087 4.371066 3.008167 2.504537 8 C 8.017554 6.535659 5.742660 4.367225 3.778857 9 C 8.655273 7.149164 6.533714 5.174861 4.306595 10 C 8.027875 6.539251 6.144395 4.884259 3.780169 11 C 6.659653 5.181481 4.884457 3.717229 2.503751 12 H 6.397522 4.997114 4.956889 4.000490 2.717674 13 H 8.727588 7.271763 6.997679 5.799486 4.631119 14 C 10.131443 8.625468 7.984189 6.613269 5.782990 15 O 10.775911 9.281564 8.516631 7.132830 6.469301 16 C 10.984637 9.487453 8.988790 7.657264 6.679986 17 H 10.893019 9.412529 8.924258 7.621415 6.665623 18 H 12.010885 10.509105 9.962404 8.610944 7.684312 19 H 10.857587 9.381214 9.030314 7.751597 6.637332 20 H 8.735171 7.289277 6.386225 5.035237 4.647488 21 H 6.377369 4.991732 4.016542 2.746303 2.716442 22 C 3.816287 2.431069 2.768656 2.397843 1.401927 23 C 2.533389 1.397440 2.390950 2.768423 2.431768 24 H 2.741010 2.149563 3.377598 3.849922 3.401273 25 H 4.672497 3.402660 3.850508 3.383724 2.152031 26 H 4.667503 3.402708 2.138841 1.082010 2.152695 27 H 2.734692 2.151409 1.081852 2.133570 3.401361 28 H 1.087706 2.154823 3.413463 4.574159 4.856709 29 H 1.091475 2.156992 2.974814 4.245075 4.840812 30 H 1.088790 2.155642 2.741742 4.096460 4.857287 6 7 8 9 10 6 C 0.000000 7 C 1.406267 0.000000 8 C 2.431975 1.385105 0.000000 9 C 2.837343 2.426698 1.402052 0.000000 10 C 2.431325 2.773370 2.401966 1.401553 0.000000 11 C 1.403646 2.403722 2.775226 2.429388 1.388393 12 H 2.153352 3.388765 3.856461 3.401809 2.137441 13 H 3.397325 3.852918 3.389204 2.157905 1.079793 14 C 4.313817 3.766760 2.485140 1.476901 2.527003 15 O 5.028808 4.175640 2.790981 2.347375 3.624362 16 C 5.244027 5.008808 3.863029 2.582148 2.976203 17 H 5.286146 5.220983 4.207217 2.890567 2.969939 18 H 6.230792 5.855781 4.604152 3.463254 4.036251 19 H 5.260705 5.207765 4.201494 2.876499 2.935163 20 H 3.410215 2.144505 1.079120 2.138229 3.376442 21 H 2.154918 1.081553 2.134268 3.399432 3.854698 22 C 2.502700 3.717358 4.882780 5.175497 4.370603 23 C 3.781226 4.884848 6.143006 6.535335 5.747666 24 H 4.636633 5.804659 7.001778 7.273097 6.372002 25 H 2.716433 4.002494 4.957840 4.990913 4.017174 26 H 2.716009 2.748252 4.014049 4.988771 4.955912 27 H 4.635588 5.020387 6.366291 7.270423 7.001685 28 H 6.302124 7.281348 8.613745 9.115397 8.349262 29 H 6.282784 6.973644 8.349669 9.091213 8.567845 30 H 6.302506 7.074434 8.439771 9.115669 8.525377 11 12 13 14 15 11 C 0.000000 12 H 1.081520 0.000000 13 H 2.128336 2.435536 0.000000 14 C 3.797713 4.662441 2.762633 0.000000 15 O 4.776438 5.724612 3.974533 1.221407 0.000000 16 C 4.364379 4.972104 2.612443 1.519527 2.382750 17 H 4.289591 4.763534 2.425644 2.167035 3.094454 18 H 5.423642 6.055089 3.690705 2.120060 2.469808 19 H 4.254853 4.731695 2.385592 2.171240 3.115201 20 H 3.854288 4.935519 4.279276 2.661450 2.462115 21 H 3.387917 4.289931 4.934323 4.618946 4.815599 22 C 3.009441 2.752029 5.015636 6.627156 7.436595 23 C 4.373684 4.023636 6.367548 7.996798 8.772527 24 H 5.023265 4.506001 6.870374 8.703885 9.541729 25 H 2.748661 2.281445 4.494201 6.368133 7.277581 26 H 3.999168 4.488788 5.934977 6.341546 6.715684 27 H 5.802945 5.938322 7.888882 8.683112 9.118395 28 H 6.962968 6.543570 8.945789 10.588148 11.319649 29 H 7.230485 7.062879 9.323342 10.555419 11.124833 30 H 7.173327 6.932367 9.236484 10.583303 11.197644 16 17 18 19 20 16 C 0.000000 17 H 1.090381 0.000000 18 H 1.084046 1.775001 0.000000 19 H 1.089964 1.754843 1.776294 0.000000 20 H 4.172404 4.640386 4.698714 4.642089 0.000000 21 H 5.959839 6.213187 6.736749 6.197879 2.461885 22 C 7.324788 7.293210 8.370437 7.094284 5.812438 23 C 8.709886 8.649070 9.757475 8.475913 7.013390 24 H 9.298858 9.232612 10.357408 8.960555 7.904606 25 H 6.889014 6.877542 7.943711 6.519657 5.947141 26 H 7.502034 7.474379 8.386573 7.739642 4.517281 27 H 9.761080 9.686452 10.699949 9.882226 6.890603 28 H 11.323832 11.198943 12.375056 11.115930 9.405298 29 H 11.486271 11.485101 12.487342 11.342160 8.987143 30 H 11.460613 11.302107 12.478783 11.418136 9.122383 21 22 23 24 25 21 H 0.000000 22 C 3.998591 0.000000 23 C 4.954322 1.390533 0.000000 24 H 5.937825 2.135009 1.081658 0.000000 25 H 4.491909 1.082060 2.140009 2.444082 0.000000 26 H 2.278525 3.383172 3.850092 4.931664 4.286172 27 H 4.498971 3.850289 3.377839 4.282361 4.932232 28 H 7.130539 4.043539 2.662057 2.438686 4.716528 29 H 6.577573 4.361692 3.134694 3.300067 5.199332 30 H 6.752688 4.527615 3.350216 3.655093 5.447355 26 27 28 29 30 26 H 0.000000 27 H 2.442342 0.000000 28 H 5.513317 3.756844 0.000000 29 H 5.034214 3.030803 1.757143 0.000000 30 H 4.792946 2.587834 1.762553 1.754145 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.810187 0.042813 -0.008793 2 6 0 -4.303954 0.037423 0.011591 3 6 0 -3.593016 -1.088088 0.440908 4 6 0 -2.204051 -1.112059 0.433972 5 6 0 -1.461660 -0.001791 0.003902 6 6 0 0.007433 -0.023175 -0.000843 7 6 0 0.716445 -1.204873 -0.280985 8 6 0 2.101364 -1.225993 -0.289269 9 6 0 2.844366 -0.068515 -0.017349 10 6 0 2.141622 1.111049 0.263951 11 6 0 0.753443 1.134020 0.272270 12 1 0 0.240183 2.053793 0.517763 13 1 0 2.675358 2.021983 0.490397 14 6 0 4.319665 -0.134640 -0.036264 15 8 0 4.892033 -1.184458 -0.285491 16 6 0 5.117801 1.122979 0.264293 17 1 0 4.910212 1.490836 1.269539 18 1 0 6.170209 0.876879 0.180459 19 1 0 4.874311 1.927351 -0.429767 20 1 0 2.633397 -2.137118 -0.515746 21 1 0 0.171674 -2.108898 -0.517039 22 6 0 -2.174733 1.127479 -0.422335 23 6 0 -3.565181 1.142517 -0.419479 24 1 0 -4.079403 2.029313 -0.764665 25 1 0 -1.635607 1.995014 -0.779521 26 1 0 -1.686780 -1.990790 0.795924 27 1 0 -4.128908 -1.958376 0.795623 28 1 0 -6.201237 1.056580 -0.058408 29 1 0 -6.196155 -0.500108 -0.873422 30 1 0 -6.219656 -0.435668 0.879382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2294823 0.2027256 0.1888264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.9519963570 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.62D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 9.78D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000318 -0.000016 -0.000379 Ang= -0.06 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) = -655.458635694 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.000163767 -0.000159098 0.001798113 2 6 0.000021266 0.000819379 0.002419892 3 6 -0.002380872 -0.000040497 0.002453231 4 6 -0.002938131 -0.000474307 -0.001337602 5 6 -0.000261071 0.000085057 -0.007562173 6 6 -0.000171010 0.000069720 0.007879561 7 6 -0.002398250 -0.001662453 0.002001750 8 6 -0.001776867 -0.001257807 -0.002004449 9 6 -0.001101180 -0.001077412 -0.012034580 10 6 0.002100381 0.001346410 -0.001272958 11 6 0.002660599 0.001793986 0.001056703 12 1 -0.000599400 -0.000648231 -0.000183372 13 1 -0.001322170 -0.000824688 0.000989002 14 6 0.003113952 0.002092547 0.008499256 15 8 -0.004132827 -0.002753285 -0.000888273 16 6 0.002717373 0.001905908 -0.000426924 17 1 0.000771756 -0.001697584 -0.000455796 18 1 -0.000421260 -0.000163792 0.002795180 19 1 -0.001338398 0.001314774 -0.000556572 20 1 0.001437808 0.001018747 0.001483860 21 1 0.000537163 0.000734604 -0.000283316 22 6 0.003197494 -0.000201906 -0.001112924 23 6 0.002509333 -0.000056066 0.001997025 24 1 -0.001483260 -0.000084454 -0.001547847 25 1 -0.000883831 0.000316812 -0.000070482 26 1 0.000885301 -0.000103386 -0.000036764 27 1 0.001473323 -0.000013156 -0.001556681 28 1 -0.001888065 -0.000780738 -0.000925470 29 1 0.000327083 0.001949481 -0.000315793 30 1 0.001507525 -0.001448560 -0.000801595 ------------------------------------------------------------------- Cartesian Forces: Max 0.012034580 RMS 0.002437953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009002601 RMS 0.001316555 Search for a local minimum. Step number 3 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.13D-02 DEPred=-9.43D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 8.4853D-01 9.2901D-01 Trust test= 1.20D+00 RLast= 3.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00465 0.00638 0.01314 0.01945 0.02579 Eigenvalues --- 0.02583 0.02679 0.02681 0.02734 0.02738 Eigenvalues --- 0.02769 0.02770 0.02774 0.02786 0.02787 Eigenvalues --- 0.02815 0.02824 0.02841 0.02848 0.02856 Eigenvalues --- 0.02856 0.02860 0.02871 0.07027 0.07076 Eigenvalues --- 0.07133 0.07372 0.15222 0.15993 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16113 0.22000 0.22001 0.22708 0.22977 Eigenvalues --- 0.23580 0.24033 0.24955 0.24995 0.25000 Eigenvalues --- 0.25000 0.25008 0.25175 0.30057 0.31388 Eigenvalues --- 0.32147 0.32154 0.32166 0.32176 0.32190 Eigenvalues --- 0.32446 0.33209 0.33254 0.33338 0.33551 Eigenvalues --- 0.33665 0.33720 0.33742 0.33764 0.44779 Eigenvalues --- 0.49802 0.49841 0.50095 0.50234 0.52386 Eigenvalues --- 0.54964 0.54967 0.55972 0.56252 0.56454 Eigenvalues --- 0.56734 0.56991 0.61445 1.00162 RFO step: Lambda=-6.08786817D-04 EMin= 4.65492670D-03 Quartic linear search produced a step of -0.02129. Iteration 1 RMS(Cart)= 0.01208688 RMS(Int)= 0.00003516 Iteration 2 RMS(Cart)= 0.00005463 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84665 0.00025 0.00016 0.00053 0.00068 2.84733 R2 2.05547 0.00224 0.00055 0.00577 0.00632 2.06179 R3 2.06259 0.00195 0.00048 0.00505 0.00553 2.06812 R4 2.05752 0.00223 0.00053 0.00581 0.00633 2.06385 R5 2.64327 -0.00188 -0.00096 -0.00128 -0.00223 2.64103 R6 2.64078 -0.00219 -0.00092 -0.00188 -0.00280 2.63798 R7 2.62519 -0.00184 -0.00073 -0.00167 -0.00240 2.62279 R8 2.04440 0.00204 0.00050 0.00509 0.00559 2.05000 R9 2.65155 -0.00139 -0.00075 -0.00084 -0.00159 2.64996 R10 2.04470 0.00075 0.00042 0.00143 0.00185 2.04655 R11 2.77649 0.00660 -0.00188 0.01612 0.01424 2.79073 R12 2.64926 -0.00156 -0.00072 -0.00122 -0.00194 2.64732 R13 2.65746 -0.00143 -0.00082 -0.00083 -0.00165 2.65581 R14 2.65251 -0.00186 -0.00080 -0.00163 -0.00243 2.65008 R15 2.61747 -0.00217 -0.00061 -0.00246 -0.00307 2.61440 R16 2.04384 0.00089 0.00043 0.00180 0.00223 2.04607 R17 2.64949 -0.00179 -0.00089 -0.00118 -0.00207 2.64742 R18 2.03924 0.00227 0.00050 0.00572 0.00622 2.04546 R19 2.64855 -0.00211 -0.00088 -0.00171 -0.00259 2.64596 R20 2.79094 0.00900 -0.00199 0.02085 0.01886 2.80980 R21 2.62368 -0.00171 -0.00067 -0.00153 -0.00220 2.62148 R22 2.04051 0.00184 0.00045 0.00454 0.00499 2.04550 R23 2.04378 0.00085 0.00043 0.00170 0.00213 2.04590 R24 2.30812 -0.00480 -0.00001 -0.00460 -0.00462 2.30351 R25 2.87149 -0.00116 0.00023 -0.00411 -0.00388 2.86761 R26 2.06052 0.00177 0.00051 0.00445 0.00495 2.06547 R27 2.04855 0.00261 0.00064 0.00676 0.00740 2.05595 R28 2.05973 0.00178 0.00052 0.00445 0.00496 2.06470 R29 2.62773 -0.00168 -0.00076 -0.00134 -0.00210 2.62563 R30 2.04480 0.00074 0.00042 0.00141 0.00183 2.04662 R31 2.04404 0.00205 0.00049 0.00513 0.00562 2.04966 A1 1.94275 0.00025 0.00021 0.00126 0.00147 1.94422 A2 1.94177 -0.00065 -0.00037 -0.00342 -0.00379 1.93798 A3 1.94274 0.00009 0.00005 0.00052 0.00057 1.94331 A4 1.87584 0.00019 0.00009 0.00084 0.00093 1.87677 A5 1.88766 -0.00014 -0.00026 -0.00019 -0.00044 1.88722 A6 1.86985 0.00027 0.00028 0.00107 0.00135 1.87121 A7 2.11209 0.00001 0.00010 -0.00001 0.00009 2.11218 A8 2.11953 -0.00032 0.00011 -0.00130 -0.00119 2.11834 A9 2.05138 0.00031 -0.00021 0.00138 0.00117 2.05255 A10 2.11827 -0.00018 -0.00001 -0.00091 -0.00092 2.11735 A11 2.08997 -0.00058 -0.00017 -0.00331 -0.00348 2.08649 A12 2.07490 0.00076 0.00018 0.00421 0.00439 2.07929 A13 2.11400 0.00030 0.00058 0.00042 0.00101 2.11501 A14 2.08326 -0.00063 -0.00141 -0.00122 -0.00263 2.08063 A15 2.08542 0.00033 0.00084 0.00078 0.00162 2.08704 A16 2.11590 0.00026 0.00048 0.00010 0.00058 2.11648 A17 2.05043 -0.00058 -0.00094 -0.00048 -0.00142 2.04901 A18 2.11685 0.00032 0.00046 0.00038 0.00084 2.11770 A19 2.11414 0.00034 0.00053 0.00036 0.00090 2.11503 A20 2.11624 -0.00005 0.00047 -0.00103 -0.00056 2.11567 A21 2.05281 -0.00028 -0.00100 0.00067 -0.00033 2.05248 A22 2.11544 0.00029 0.00064 0.00021 0.00085 2.11629 A23 2.08507 0.00005 0.00076 -0.00080 -0.00004 2.08503 A24 2.08240 -0.00034 -0.00140 0.00050 -0.00090 2.08150 A25 2.11311 -0.00050 0.00000 -0.00215 -0.00215 2.11096 A26 2.10260 0.00068 -0.00065 0.00477 0.00412 2.10672 A27 2.06743 -0.00017 0.00065 -0.00262 -0.00197 2.06546 A28 2.05784 0.00074 -0.00031 0.00332 0.00302 2.06085 A29 2.08279 -0.00116 0.00030 -0.00498 -0.00468 2.07811 A30 2.14256 0.00042 0.00001 0.00166 0.00167 2.14423 A31 2.11350 -0.00057 -0.00001 -0.00241 -0.00242 2.11108 A32 2.09931 0.00019 0.00040 -0.00006 0.00034 2.09965 A33 2.07032 0.00039 -0.00039 0.00246 0.00208 2.07239 A34 2.11366 0.00033 0.00068 0.00036 0.00103 2.11470 A35 2.08641 0.00009 0.00072 -0.00049 0.00023 2.08663 A36 2.08281 -0.00042 -0.00139 0.00006 -0.00133 2.08148 A37 2.10505 0.00122 0.00053 0.00395 0.00448 2.10953 A38 2.07727 0.00115 0.00053 0.00362 0.00415 2.08141 A39 2.10086 -0.00237 -0.00106 -0.00756 -0.00862 2.09224 A40 1.94075 -0.00102 -0.00001 -0.00640 -0.00641 1.93434 A41 1.88256 0.00186 0.00063 0.01086 0.01150 1.89406 A42 1.94711 -0.00109 0.00009 -0.00713 -0.00705 1.94006 A43 1.90997 -0.00034 -0.00074 -0.00015 -0.00088 1.90909 A44 1.87083 0.00092 0.00082 0.00317 0.00396 1.87480 A45 1.91258 -0.00036 -0.00084 -0.00042 -0.00124 1.91133 A46 2.11378 0.00038 0.00061 0.00068 0.00128 2.11506 A47 2.08605 0.00030 0.00085 0.00064 0.00149 2.08754 A48 2.08314 -0.00069 -0.00147 -0.00141 -0.00288 2.08025 A49 2.11848 -0.00022 -0.00004 -0.00108 -0.00112 2.11736 A50 2.08915 -0.00053 -0.00008 -0.00320 -0.00328 2.08587 A51 2.07554 0.00075 0.00012 0.00428 0.00439 2.07993 D1 2.82770 -0.00003 -0.00030 -0.00278 -0.00308 2.82462 D2 -0.33516 0.00007 0.00020 0.00158 0.00178 -0.33337 D3 -1.36379 -0.00006 -0.00030 -0.00318 -0.00348 -1.36726 D4 1.75654 0.00004 0.00021 0.00119 0.00139 1.75793 D5 0.72033 -0.00009 -0.00016 -0.00376 -0.00392 0.71641 D6 -2.44253 0.00002 0.00035 0.00060 0.00095 -2.44158 D7 3.11566 0.00006 0.00016 0.00268 0.00284 3.11850 D8 -0.03590 0.00006 0.00047 0.00214 0.00261 -0.03329 D9 -0.00547 -0.00003 -0.00033 -0.00150 -0.00182 -0.00730 D10 3.12615 -0.00004 -0.00002 -0.00203 -0.00205 3.12410 D11 -3.12150 -0.00004 -0.00018 -0.00189 -0.00206 -3.12356 D12 0.01398 -0.00006 -0.00031 -0.00272 -0.00303 0.01095 D13 -0.00046 0.00006 0.00031 0.00232 0.00263 0.00218 D14 3.13502 0.00003 0.00018 0.00149 0.00167 3.13669 D15 0.00801 -0.00004 0.00002 -0.00098 -0.00096 0.00705 D16 3.11557 -0.00003 0.00048 -0.00178 -0.00128 3.11429 D17 -3.12370 -0.00003 -0.00029 -0.00041 -0.00069 -3.12439 D18 -0.01614 -0.00002 0.00017 -0.00120 -0.00101 -0.01715 D19 3.13854 -0.00000 0.00038 -0.00065 -0.00027 3.13827 D20 -0.00433 0.00008 0.00031 0.00259 0.00290 -0.00143 D21 0.03103 0.00001 -0.00006 0.00018 0.00013 0.03116 D22 -3.11184 0.00009 -0.00014 0.00343 0.00330 -3.10854 D23 0.59739 0.00047 0.00025 0.01720 0.01745 0.61485 D24 -2.54545 0.00049 0.00010 0.01806 0.01817 -2.52728 D25 -2.54287 0.00038 0.00033 0.01383 0.01416 -2.52871 D26 0.59747 0.00040 0.00019 0.01469 0.01487 0.61234 D27 -0.00157 -0.00006 -0.00032 -0.00178 -0.00210 -0.00367 D28 -3.12031 0.00010 -0.00019 0.00311 0.00293 -3.11738 D29 3.13875 0.00003 -0.00040 0.00147 0.00107 3.13982 D30 0.02001 0.00018 -0.00026 0.00636 0.00610 0.02611 D31 3.13865 0.00004 -0.00028 0.00159 0.00132 3.13997 D32 0.02221 0.00015 -0.00027 0.00547 0.00520 0.02742 D33 -0.00174 0.00002 -0.00014 0.00077 0.00063 -0.00111 D34 -3.11817 0.00013 -0.00014 0.00465 0.00451 -3.11366 D35 -3.13899 -0.00003 0.00019 -0.00135 -0.00115 -3.14014 D36 0.02963 0.00005 -0.00006 0.00176 0.00170 0.03133 D37 0.00140 -0.00001 0.00006 -0.00052 -0.00046 0.00094 D38 -3.11317 0.00007 -0.00020 0.00258 0.00239 -3.11078 D39 0.00077 -0.00001 0.00012 -0.00031 -0.00020 0.00057 D40 -3.13059 0.00000 0.00006 0.00002 0.00008 -3.13051 D41 3.11725 -0.00011 0.00014 -0.00421 -0.00407 3.11318 D42 -0.01412 -0.00010 0.00009 -0.00387 -0.00378 -0.01790 D43 0.00057 -0.00001 0.00000 -0.00040 -0.00040 0.00017 D44 3.14142 -0.00001 0.00000 -0.00027 -0.00027 3.14115 D45 3.13213 -0.00002 0.00005 -0.00068 -0.00064 3.13149 D46 -0.01020 -0.00001 0.00005 -0.00056 -0.00052 -0.01071 D47 -0.00090 0.00002 -0.00008 0.00064 0.00056 -0.00034 D48 3.12876 0.00002 0.00010 0.00056 0.00066 3.12942 D49 3.14145 0.00001 -0.00008 0.00052 0.00043 -3.14130 D50 -0.01207 0.00002 0.00010 0.00044 0.00053 -0.01154 D51 -0.00016 0.00002 0.00003 0.00193 0.00197 0.00181 D52 -3.13786 -0.00006 -0.00001 -0.00348 -0.00350 -3.14137 D53 3.14065 0.00002 0.00003 0.00206 0.00210 -3.14043 D54 0.00295 -0.00005 -0.00001 -0.00335 -0.00337 -0.00042 D55 -0.00009 -0.00001 0.00005 -0.00018 -0.00013 -0.00022 D56 3.11453 -0.00008 0.00032 -0.00329 -0.00295 3.11158 D57 -3.12995 -0.00001 -0.00013 -0.00009 -0.00022 -3.13016 D58 -0.01532 -0.00008 0.00015 -0.00319 -0.00304 -0.01836 D59 1.06855 -0.00013 0.00066 -0.00657 -0.00590 1.06264 D60 -3.12035 0.00002 0.00014 -0.00369 -0.00355 -3.12390 D61 -1.01904 0.00012 -0.00044 -0.00149 -0.00196 -1.02100 D62 -2.06916 -0.00021 0.00062 -0.01199 -0.01135 -2.08051 D63 0.02513 -0.00006 0.00010 -0.00912 -0.00900 0.01612 D64 2.12644 0.00004 -0.00048 -0.00692 -0.00741 2.11903 D65 0.00398 -0.00001 0.00002 -0.00069 -0.00067 0.00331 D66 -3.13154 0.00001 0.00015 0.00017 0.00032 -3.13122 D67 3.12276 -0.00015 -0.00008 -0.00555 -0.00563 3.11713 D68 -0.01276 -0.00013 0.00005 -0.00469 -0.00464 -0.01740 Item Value Threshold Converged? Maximum Force 0.009003 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.044608 0.001800 NO RMS Displacement 0.012083 0.001200 NO Predicted change in Energy=-3.102294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019753 -0.025469 -0.135642 2 6 0 0.009246 -0.012960 1.371011 3 6 0 1.201869 0.003310 2.099436 4 6 0 1.199302 0.042270 3.486808 5 6 0 -0.001746 0.058331 4.210455 6 6 0 -0.006635 0.095590 5.686769 7 6 0 0.971828 0.809164 6.399898 8 6 0 0.967560 0.846648 7.782866 9 6 0 -0.015031 0.171752 8.518876 10 6 0 -0.992272 -0.541805 7.814361 11 6 0 -0.987788 -0.578993 6.427640 12 1 0 -1.739876 -1.162149 5.911487 13 1 0 -1.761782 -1.085584 8.347106 14 6 0 0.020573 0.239776 10.003775 15 8 0 0.887971 0.873215 10.580182 16 6 0 -1.041467 -0.489886 10.805272 17 1 0 -1.006039 -1.564651 10.609621 18 1 0 -0.861207 -0.309271 11.862886 19 1 0 -2.043050 -0.142229 10.541223 20 1 0 1.719531 1.407455 8.322911 21 1 0 1.728374 1.362422 5.857811 22 6 0 -1.195884 0.035301 3.478316 23 6 0 -1.187632 0.002373 2.089307 24 1 0 -2.131524 -0.004948 1.555041 25 1 0 -2.144247 0.069460 4.000223 26 1 0 2.143134 0.028052 4.017697 27 1 0 2.150313 -0.024401 1.573602 28 1 0 -0.939963 -0.353683 -0.537650 29 1 0 0.220410 0.973339 -0.535434 30 1 0 0.795345 -0.690131 -0.522234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506742 0.000000 3 C 2.528596 1.397575 0.000000 4 C 3.810258 2.428143 1.387921 0.000000 5 C 4.346958 2.840361 2.430663 1.402298 0.000000 6 C 5.823729 4.317152 3.786549 2.509374 1.476792 7 C 6.657052 5.185765 4.381357 3.020921 2.511027 8 C 8.022574 6.539815 5.750434 4.376853 3.784589 9 C 8.656834 7.150292 6.535933 5.178135 4.309933 10 C 8.030775 6.542131 6.145874 4.885883 3.785425 11 C 6.663197 5.184975 4.885389 3.717233 2.508858 12 H 6.399696 4.999599 4.954180 3.996056 2.721062 13 H 8.732395 7.276879 7.000164 5.801945 4.638765 14 C 10.142885 8.636470 7.995621 6.625652 5.796203 15 O 10.788434 9.293347 8.531021 7.148661 6.482982 16 C 11.002067 9.504564 9.003743 7.672298 6.698744 17 H 10.903302 9.422869 8.930655 7.627594 6.677723 18 H 12.034172 10.532090 9.983934 8.632958 7.709312 19 H 10.874936 9.397947 9.045134 7.766058 6.654755 20 H 8.745835 7.298737 6.400878 5.051956 4.657813 21 H 6.384912 4.997845 4.031101 2.764847 2.721718 22 C 3.813418 2.428045 2.766144 2.395211 1.400901 23 C 2.531591 1.395959 2.389523 2.766234 2.430787 24 H 2.736206 2.148680 3.377564 3.850760 3.404583 25 H 4.668757 3.399571 3.848878 3.382847 2.152819 26 H 4.664958 3.400016 2.136894 1.082989 2.153737 27 H 2.731447 2.150661 1.084811 2.137574 3.404585 28 H 1.091050 2.158721 3.416008 4.574876 4.857418 29 H 1.094401 2.156828 2.974350 4.243059 4.838394 30 H 1.092141 2.158910 2.742130 4.095364 4.857356 6 7 8 9 10 6 C 0.000000 7 C 1.405393 0.000000 8 C 2.430383 1.383483 0.000000 9 C 2.833143 2.422860 1.400956 0.000000 10 C 2.429897 2.771915 2.402027 1.400181 0.000000 11 C 1.402360 2.401634 2.773531 2.425519 1.387227 12 H 2.153261 3.387914 3.855844 3.398950 2.136508 13 H 3.398986 3.854130 3.391340 2.159059 1.082431 14 C 4.319499 3.770546 2.489480 1.486883 2.535795 15 O 5.034929 4.181616 2.798574 2.357212 3.631441 16 C 5.254782 5.014800 3.867486 2.592093 2.991766 17 H 5.290527 5.221947 4.207136 2.892820 2.976555 18 H 6.248089 5.869851 4.618126 3.482786 4.057315 19 H 5.269655 5.210107 4.201211 2.881203 2.949503 20 H 3.413192 2.148253 1.082411 2.138707 3.378182 21 H 2.155081 1.082734 2.133237 3.396825 3.854359 22 C 2.509026 3.719339 4.885481 5.178830 4.379018 23 C 3.787502 4.888289 6.146077 6.537815 5.754175 24 H 4.647197 5.810870 7.008234 7.280505 6.384763 25 H 2.722959 4.001940 4.959410 4.996223 4.030922 26 H 2.722474 2.767123 4.028470 4.993889 4.956830 27 H 4.645962 5.037538 6.380642 7.277638 7.006470 28 H 6.310019 7.289494 8.620349 9.118785 8.354293 29 H 6.287909 6.977851 8.352748 9.092771 8.572358 30 H 6.309695 7.084839 8.447842 9.118181 8.527391 11 12 13 14 15 11 C 0.000000 12 H 1.082646 0.000000 13 H 2.130740 2.436920 0.000000 14 C 3.804722 4.670267 2.770905 0.000000 15 O 4.782362 5.731056 3.980542 1.218963 0.000000 16 C 4.378868 4.988872 2.629884 1.517476 2.373066 17 H 4.296605 4.772105 2.433028 2.162623 3.087285 18 H 5.443406 6.076068 3.711388 2.129620 2.470470 19 H 4.269181 4.750432 2.404824 2.166406 3.102181 20 H 3.855853 4.938150 4.281982 2.659932 2.464179 21 H 3.386935 4.290117 4.936650 4.622330 4.821451 22 C 3.019797 2.765889 5.028095 6.641023 7.448561 23 C 4.381673 4.033627 6.377566 8.009676 8.784159 24 H 5.037845 4.524503 6.887426 8.721956 9.557285 25 H 2.765907 2.309395 4.513955 6.384205 7.289460 26 H 3.997374 4.481159 5.935683 6.354779 6.734682 27 H 5.806628 5.936775 7.893729 8.699046 9.138802 28 H 6.969097 6.548653 8.952651 10.601720 11.333703 29 H 7.235597 7.068651 9.331011 10.566597 11.136094 30 H 7.175839 6.931300 9.239074 10.595370 11.212327 16 17 18 19 20 16 C 0.000000 17 H 1.093002 0.000000 18 H 1.087962 1.779783 0.000000 19 H 1.092591 1.761633 1.780856 0.000000 20 H 4.169548 4.635859 4.705186 4.634592 0.000000 21 H 5.964934 6.214858 6.749919 6.198545 2.465527 22 C 7.347377 7.311046 8.398318 7.115748 5.818294 23 C 8.731078 8.665119 9.783992 8.496324 7.020232 24 H 9.326852 9.256609 10.390283 8.987666 7.913884 25 H 6.916479 6.902895 7.975656 6.545206 5.950179 26 H 7.515392 7.477128 8.407546 7.753032 4.540601 27 H 9.778950 9.694563 10.724726 9.900323 6.912955 28 H 11.344194 11.213048 12.400865 11.135661 9.417221 29 H 11.504129 11.495991 12.511327 11.360461 8.994781 30 H 11.477211 11.310525 12.501216 11.434893 9.137318 21 22 23 24 25 21 H 0.000000 22 C 3.996815 0.000000 23 C 4.955244 1.389423 0.000000 24 H 5.939894 2.139165 1.084632 0.000000 25 H 4.485485 1.083027 2.138040 2.446348 0.000000 26 H 2.310538 3.382310 3.848811 4.933403 4.287616 27 H 4.522804 3.850783 3.377654 4.281921 4.933614 28 H 7.139115 4.042869 2.662522 2.433267 4.713984 29 H 6.580192 4.358439 3.132830 3.295257 5.194303 30 H 6.766720 4.527212 3.351404 3.653917 5.447091 26 27 28 29 30 26 H 0.000000 27 H 2.444669 0.000000 28 H 5.513837 3.757076 0.000000 29 H 5.032041 3.027878 1.762798 0.000000 30 H 4.789916 2.582957 1.767691 1.760073 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.814208 0.042564 -0.005963 2 6 0 -4.307575 0.035963 0.010924 3 6 0 -3.597168 -1.084047 0.451509 4 6 0 -2.209454 -1.106863 0.444183 5 6 0 -1.467487 -0.002281 0.001659 6 6 0 0.009152 -0.023006 -0.003031 7 6 0 0.719441 -1.201321 -0.289723 8 6 0 2.102754 -1.221976 -0.296400 9 6 0 2.841947 -0.065404 -0.016021 10 6 0 2.140251 1.111702 0.271291 11 6 0 0.753189 1.132077 0.277692 12 1 0 0.238617 2.050333 0.530962 13 1 0 2.675241 2.023431 0.504089 14 6 0 4.327081 -0.135184 -0.034173 15 8 0 4.901001 -1.179633 -0.290323 16 6 0 5.132015 1.114931 0.269187 17 1 0 4.917500 1.480339 1.276716 18 1 0 6.189704 0.872482 0.190606 19 1 0 4.889185 1.919421 -0.429085 20 1 0 2.640831 -2.132057 -0.528433 21 1 0 0.175471 -2.104429 -0.536313 22 6 0 -2.181701 1.121661 -0.433283 23 6 0 -3.571035 1.136980 -0.429499 24 1 0 -4.090957 2.021022 -0.782451 25 1 0 -1.644949 1.986310 -0.803724 26 1 0 -1.693274 -1.982871 0.817053 27 1 0 -4.137736 -1.951121 0.815905 28 1 0 -6.207153 1.058757 -0.063739 29 1 0 -6.199863 -0.509554 -0.868603 30 1 0 -6.223838 -0.429796 0.889499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2346074 0.2020548 0.1884111 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.2858932767 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.62D-06 NBF= 516 NBsUse= 512 1.00D-06 EigRej= 9.94D-07 NBFU= 512 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000262 -0.000001 -0.000033 Ang= 0.03 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) = -655.459014666 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000000008 -0.000034452 0.000030126 2 6 -0.000043241 0.000021754 0.000853853 3 6 -0.000496300 -0.000008451 0.000504533 4 6 -0.001091915 -0.000326762 0.000110677 5 6 -0.000114338 -0.000054213 -0.003491698 6 6 -0.000075264 0.000029679 0.003580659 7 6 -0.001066949 -0.000444229 -0.000223273 8 6 -0.000503039 -0.000298683 0.000469745 9 6 -0.000439851 -0.000671383 -0.005711743 10 6 0.000771747 0.000478742 0.000722987 11 6 0.001241739 0.000527982 -0.000485236 12 1 -0.000183311 -0.000112489 -0.000046779 13 1 -0.000088005 -0.000002754 0.000091392 14 6 0.001185847 0.001573427 0.005686291 15 8 -0.000959887 -0.000878811 -0.001619932 16 6 0.000375464 -0.000096597 -0.000520964 17 1 -0.000080272 -0.000226092 0.000033564 18 1 -0.000135709 -0.000099441 -0.000170260 19 1 -0.000205335 0.000141464 -0.000005103 20 1 0.000015361 -0.000031041 0.000124929 21 1 0.000156147 0.000141842 -0.000123704 22 6 0.001195526 0.000255489 0.000237219 23 6 0.000550349 0.000037803 0.000367166 24 1 0.000028395 -0.000045113 -0.000124660 25 1 -0.000266411 0.000043044 0.000005582 26 1 0.000256348 0.000032668 0.000024632 27 1 -0.000029880 0.000025857 -0.000160389 28 1 0.000021807 -0.000034878 -0.000062542 29 1 -0.000000668 0.000090366 -0.000034762 30 1 -0.000018344 -0.000034730 -0.000062309 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711743 RMS 0.001103896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003422104 RMS 0.000485078 Search for a local minimum. Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.79D-04 DEPred=-3.10D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 1.4270D+00 1.7201D-01 Trust test= 1.22D+00 RLast= 5.73D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00638 0.01330 0.01947 0.02410 Eigenvalues --- 0.02580 0.02679 0.02681 0.02734 0.02738 Eigenvalues --- 0.02769 0.02774 0.02781 0.02786 0.02787 Eigenvalues --- 0.02815 0.02823 0.02841 0.02848 0.02856 Eigenvalues --- 0.02856 0.02859 0.02871 0.07068 0.07098 Eigenvalues --- 0.07155 0.07323 0.15134 0.15682 0.15992 Eigenvalues --- 0.15994 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16187 0.21985 0.22001 0.22234 0.22845 Eigenvalues --- 0.23018 0.23984 0.24831 0.24997 0.25000 Eigenvalues --- 0.25000 0.25016 0.26202 0.30060 0.31377 Eigenvalues --- 0.32031 0.32149 0.32165 0.32175 0.32189 Eigenvalues --- 0.32769 0.33212 0.33257 0.33360 0.33534 Eigenvalues --- 0.33719 0.33742 0.33763 0.35674 0.37489 Eigenvalues --- 0.49802 0.49831 0.50057 0.50526 0.52519 Eigenvalues --- 0.54964 0.54969 0.55988 0.56429 0.56643 Eigenvalues --- 0.56845 0.56998 0.58489 0.98460 RFO step: Lambda=-9.75624691D-05 EMin= 4.64020571D-03 Quartic linear search produced a step of 0.29893. Iteration 1 RMS(Cart)= 0.01072867 RMS(Int)= 0.00003573 Iteration 2 RMS(Cart)= 0.00005466 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84733 0.00013 0.00020 0.00042 0.00062 2.84795 R2 2.06179 0.00001 0.00189 -0.00117 0.00072 2.06251 R3 2.06812 0.00010 0.00165 -0.00068 0.00097 2.06909 R4 2.06385 0.00003 0.00189 -0.00109 0.00080 2.06465 R5 2.64103 -0.00070 -0.00067 -0.00047 -0.00113 2.63990 R6 2.63798 -0.00074 -0.00084 -0.00050 -0.00134 2.63665 R7 2.62279 -0.00070 -0.00072 -0.00067 -0.00139 2.62140 R8 2.05000 0.00005 0.00167 -0.00086 0.00081 2.05080 R9 2.64996 -0.00108 -0.00047 -0.00172 -0.00220 2.64776 R10 2.04655 0.00024 0.00055 0.00043 0.00098 2.04753 R11 2.79073 0.00180 0.00426 0.00399 0.00824 2.79898 R12 2.64732 -0.00119 -0.00058 -0.00196 -0.00254 2.64477 R13 2.65581 -0.00116 -0.00049 -0.00180 -0.00230 2.65351 R14 2.65008 -0.00123 -0.00073 -0.00191 -0.00263 2.64744 R15 2.61440 -0.00054 -0.00092 -0.00026 -0.00117 2.61323 R16 2.04607 0.00024 0.00067 0.00040 0.00107 2.04714 R17 2.64742 -0.00118 -0.00062 -0.00163 -0.00225 2.64518 R18 2.04546 0.00006 0.00186 -0.00098 0.00088 2.04634 R19 2.64596 -0.00150 -0.00078 -0.00227 -0.00304 2.64291 R20 2.80980 0.00342 0.00564 0.00751 0.01315 2.82295 R21 2.62148 -0.00037 -0.00066 0.00006 -0.00060 2.62087 R22 2.04550 0.00011 0.00149 -0.00058 0.00091 2.04641 R23 2.04590 0.00021 0.00064 0.00029 0.00093 2.04683 R24 2.30351 -0.00191 -0.00138 -0.00175 -0.00313 2.30037 R25 2.86761 -0.00018 -0.00116 -0.00027 -0.00143 2.86618 R26 2.06547 0.00021 0.00148 -0.00013 0.00135 2.06682 R27 2.05595 -0.00020 0.00221 -0.00227 -0.00005 2.05590 R28 2.06470 0.00023 0.00148 -0.00006 0.00142 2.06612 R29 2.62563 -0.00061 -0.00063 -0.00049 -0.00112 2.62451 R30 2.04662 0.00024 0.00055 0.00044 0.00099 2.04761 R31 2.04966 0.00004 0.00168 -0.00092 0.00076 2.05041 A1 1.94422 0.00007 0.00044 0.00020 0.00064 1.94486 A2 1.93798 -0.00002 -0.00113 0.00066 -0.00048 1.93750 A3 1.94331 0.00006 0.00017 0.00042 0.00059 1.94390 A4 1.87677 -0.00002 0.00028 -0.00038 -0.00011 1.87667 A5 1.88722 -0.00009 -0.00013 -0.00066 -0.00079 1.88643 A6 1.87121 -0.00001 0.00040 -0.00031 0.00009 1.87130 A7 2.11218 -0.00002 0.00003 -0.00028 -0.00025 2.11193 A8 2.11834 0.00000 -0.00035 0.00000 -0.00035 2.11799 A9 2.05255 0.00002 0.00035 0.00026 0.00061 2.05316 A10 2.11735 -0.00006 -0.00027 -0.00011 -0.00038 2.11697 A11 2.08649 -0.00013 -0.00104 -0.00059 -0.00163 2.08487 A12 2.07929 0.00019 0.00131 0.00070 0.00201 2.08131 A13 2.11501 -0.00011 0.00030 -0.00114 -0.00083 2.11418 A14 2.08063 -0.00005 -0.00079 0.00061 -0.00017 2.08046 A15 2.08704 0.00016 0.00048 0.00056 0.00104 2.08808 A16 2.11648 -0.00023 0.00017 -0.00146 -0.00129 2.11519 A17 2.04901 0.00033 -0.00043 0.00225 0.00182 2.05083 A18 2.11770 -0.00010 0.00025 -0.00079 -0.00054 2.11716 A19 2.11503 -0.00020 0.00027 -0.00152 -0.00126 2.11378 A20 2.11567 -0.00017 -0.00017 -0.00113 -0.00130 2.11437 A21 2.05248 0.00038 -0.00010 0.00265 0.00255 2.05503 A22 2.11629 -0.00021 0.00025 -0.00151 -0.00125 2.11504 A23 2.08503 0.00010 -0.00001 0.00009 0.00008 2.08512 A24 2.08150 0.00011 -0.00027 0.00144 0.00117 2.08266 A25 2.11096 -0.00031 -0.00064 -0.00137 -0.00201 2.10895 A26 2.10672 0.00027 0.00123 0.00154 0.00277 2.10949 A27 2.06546 0.00004 -0.00059 -0.00017 -0.00076 2.06470 A28 2.06085 0.00066 0.00090 0.00307 0.00397 2.06483 A29 2.07811 -0.00058 -0.00140 -0.00247 -0.00388 2.07423 A30 2.14423 -0.00008 0.00050 -0.00060 -0.00010 2.14413 A31 2.11108 -0.00040 -0.00072 -0.00184 -0.00257 2.10852 A32 2.09965 0.00016 0.00010 0.00048 0.00059 2.10024 A33 2.07239 0.00025 0.00062 0.00137 0.00199 2.07438 A34 2.11470 -0.00011 0.00031 -0.00101 -0.00070 2.11400 A35 2.08663 0.00012 0.00007 0.00033 0.00040 2.08703 A36 2.08148 -0.00001 -0.00040 0.00070 0.00030 2.08178 A37 2.10953 -0.00058 0.00134 -0.00376 -0.00244 2.10709 A38 2.08141 -0.00072 0.00124 -0.00459 -0.00337 2.07804 A39 2.09224 0.00131 -0.00258 0.00837 0.00578 2.09802 A40 1.93434 0.00016 -0.00192 0.00250 0.00058 1.93492 A41 1.89406 0.00015 0.00344 -0.00077 0.00267 1.89673 A42 1.94006 -0.00008 -0.00211 0.00013 -0.00198 1.93808 A43 1.90909 -0.00012 -0.00026 -0.00017 -0.00043 1.90866 A44 1.87480 -0.00003 0.00118 -0.00106 0.00011 1.87491 A45 1.91133 -0.00009 -0.00037 -0.00064 -0.00101 1.91033 A46 2.11506 -0.00012 0.00038 -0.00127 -0.00089 2.11418 A47 2.08754 0.00019 0.00045 0.00074 0.00119 2.08873 A48 2.08025 -0.00006 -0.00086 0.00055 -0.00032 2.07993 A49 2.11736 -0.00005 -0.00034 0.00001 -0.00033 2.11703 A50 2.08587 -0.00010 -0.00098 -0.00045 -0.00142 2.08445 A51 2.07993 0.00015 0.00131 0.00044 0.00175 2.08168 D1 2.82462 -0.00001 -0.00092 -0.00084 -0.00176 2.82285 D2 -0.33337 -0.00002 0.00053 -0.00199 -0.00146 -0.33483 D3 -1.36726 -0.00001 -0.00104 -0.00075 -0.00179 -1.36905 D4 1.75793 -0.00002 0.00042 -0.00190 -0.00149 1.75645 D5 0.71641 0.00001 -0.00117 -0.00043 -0.00160 0.71481 D6 -2.44158 0.00000 0.00028 -0.00158 -0.00130 -2.44288 D7 3.11850 0.00000 0.00085 -0.00024 0.00061 3.11911 D8 -0.03329 0.00001 0.00078 0.00004 0.00082 -0.03246 D9 -0.00730 0.00001 -0.00055 0.00087 0.00033 -0.00697 D10 3.12410 0.00002 -0.00061 0.00116 0.00054 3.12465 D11 -3.12356 0.00002 -0.00062 0.00105 0.00044 -3.12312 D12 0.01095 0.00002 -0.00091 0.00138 0.00048 0.01143 D13 0.00218 0.00001 0.00079 -0.00007 0.00072 0.00290 D14 3.13669 0.00001 0.00050 0.00026 0.00076 3.13745 D15 0.00705 -0.00002 -0.00029 -0.00077 -0.00106 0.00599 D16 3.11429 0.00001 -0.00038 0.00043 0.00005 3.11434 D17 -3.12439 -0.00003 -0.00021 -0.00105 -0.00125 -3.12564 D18 -0.01715 0.00000 -0.00030 0.00016 -0.00015 -0.01730 D19 3.13827 -0.00001 -0.00008 -0.00046 -0.00054 3.13773 D20 -0.00143 0.00001 0.00087 -0.00015 0.00071 -0.00071 D21 0.03116 -0.00003 0.00004 -0.00168 -0.00163 0.02953 D22 -3.10854 -0.00002 0.00099 -0.00136 -0.00038 -3.10892 D23 0.61485 0.00027 0.00522 0.01171 0.01693 0.63178 D24 -2.52728 0.00029 0.00543 0.01230 0.01773 -2.50955 D25 -2.52871 0.00026 0.00423 0.01139 0.01563 -2.51309 D26 0.61234 0.00027 0.00445 0.01198 0.01643 0.62877 D27 -0.00367 0.00001 -0.00063 0.00096 0.00033 -0.00334 D28 -3.11738 0.00001 0.00088 0.00015 0.00103 -3.11635 D29 3.13982 0.00003 0.00032 0.00127 0.00159 3.14140 D30 0.02611 0.00002 0.00182 0.00046 0.00229 0.02839 D31 3.13997 0.00003 0.00039 0.00124 0.00164 -3.14158 D32 0.02742 0.00002 0.00155 0.00030 0.00186 0.02928 D33 -0.00111 0.00002 0.00019 0.00067 0.00086 -0.00025 D34 -3.11366 0.00001 0.00135 -0.00026 0.00108 -3.11258 D35 -3.14014 -0.00001 -0.00034 -0.00064 -0.00099 -3.14113 D36 0.03133 -0.00003 0.00051 -0.00153 -0.00103 0.03030 D37 0.00094 -0.00000 -0.00014 -0.00007 -0.00021 0.00072 D38 -3.11078 -0.00001 0.00071 -0.00097 -0.00025 -3.11103 D39 0.00057 -0.00002 -0.00006 -0.00077 -0.00083 -0.00026 D40 -3.13051 -0.00002 0.00002 -0.00108 -0.00106 -3.13157 D41 3.11318 -0.00001 -0.00122 0.00014 -0.00108 3.11210 D42 -0.01790 -0.00001 -0.00113 -0.00017 -0.00130 -0.01920 D43 0.00017 0.00000 -0.00012 0.00025 0.00013 0.00030 D44 3.14115 0.00001 -0.00008 0.00058 0.00050 -3.14154 D45 3.13149 0.00001 -0.00019 0.00056 0.00037 3.13187 D46 -0.01071 0.00002 -0.00015 0.00089 0.00074 -0.00998 D47 -0.00034 0.00001 0.00017 0.00034 0.00051 0.00017 D48 3.12942 0.00003 0.00020 0.00106 0.00126 3.13068 D49 -3.14130 0.00000 0.00013 0.00001 0.00014 -3.14116 D50 -0.01154 0.00002 0.00016 0.00072 0.00088 -0.01065 D51 0.00181 -0.00008 0.00059 -0.00682 -0.00621 -0.00440 D52 -3.14137 0.00004 -0.00105 0.00487 0.00380 -3.13756 D53 -3.14043 -0.00007 0.00063 -0.00647 -0.00583 3.13693 D54 -0.00042 0.00004 -0.00101 0.00521 0.00418 0.00377 D55 -0.00022 -0.00001 -0.00004 -0.00043 -0.00047 -0.00069 D56 3.11158 0.00000 -0.00088 0.00045 -0.00043 3.11115 D57 -3.13016 -0.00003 -0.00006 -0.00114 -0.00120 -3.13136 D58 -0.01836 -0.00001 -0.00091 -0.00025 -0.00116 -0.01952 D59 1.06264 -0.00009 -0.00176 -0.01262 -0.01439 1.04826 D60 -3.12390 -0.00004 -0.00106 -0.01180 -0.01287 -3.13677 D61 -1.02100 -0.00011 -0.00059 -0.01301 -0.01362 -1.03461 D62 -2.08051 0.00002 -0.00339 -0.00106 -0.00444 -2.08495 D63 0.01612 0.00007 -0.00269 -0.00024 -0.00292 0.01320 D64 2.11903 0.00000 -0.00221 -0.00146 -0.00366 2.11536 D65 0.00331 -0.00002 -0.00020 -0.00086 -0.00106 0.00225 D66 -3.13122 -0.00002 0.00010 -0.00119 -0.00109 -3.13231 D67 3.11713 -0.00002 -0.00168 -0.00006 -0.00173 3.11540 D68 -0.01740 -0.00002 -0.00139 -0.00038 -0.00176 -0.01916 Item Value Threshold Converged? Maximum Force 0.003422 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.044697 0.001800 NO RMS Displacement 0.010728 0.001200 NO Predicted change in Energy=-6.893791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022370 -0.029709 -0.134793 2 6 0 0.010211 -0.014623 1.372154 3 6 0 1.201752 -0.007953 2.101349 4 6 0 1.197730 0.032578 3.487937 5 6 0 -0.003668 0.061159 4.208360 6 6 0 -0.009506 0.099552 5.689006 7 6 0 0.963624 0.820192 6.399930 8 6 0 0.959596 0.857046 7.782296 9 6 0 -0.018423 0.174801 8.515350 10 6 0 -0.990946 -0.545200 7.814070 11 6 0 -0.985580 -0.581902 6.427659 12 1 0 -1.733488 -1.170400 5.910466 13 1 0 -1.756978 -1.093299 8.348381 14 6 0 0.019297 0.244907 10.007069 15 8 0 0.886916 0.879659 10.578170 16 6 0 -1.034908 -0.496802 10.806414 17 1 0 -0.997561 -1.570003 10.598910 18 1 0 -0.852054 -0.327691 11.865454 19 1 0 -2.039113 -0.148536 10.550122 20 1 0 1.707103 1.421997 8.325142 21 1 0 1.715457 1.379539 5.856410 22 6 0 -1.196586 0.048150 3.476561 23 6 0 -1.186972 0.012353 2.088223 24 1 0 -2.129667 0.011917 1.550988 25 1 0 -2.145812 0.093112 3.997165 26 1 0 2.141259 0.010755 4.020165 27 1 0 2.149918 -0.044395 1.574665 28 1 0 -0.939336 -0.351626 -0.538169 29 1 0 0.230869 0.967606 -0.535699 30 1 0 0.793561 -0.700885 -0.520135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507072 0.000000 3 C 2.528190 1.396975 0.000000 4 C 3.809137 2.426719 1.387186 0.000000 5 C 4.344182 2.837253 2.428438 1.401137 0.000000 6 C 5.825320 4.318406 3.788137 2.511296 1.481154 7 C 6.656643 5.185021 4.384100 3.025698 2.512920 8 C 8.021535 6.538429 5.751523 4.379266 3.786070 9 C 8.652656 7.145764 6.531587 5.174373 4.308514 10 C 8.029755 6.540804 6.142617 4.882577 3.787285 11 C 6.662331 5.183777 4.881680 3.713003 2.510571 12 H 6.397606 4.997257 4.947351 3.988463 2.721429 13 H 8.732785 7.276966 6.996961 5.798431 4.641835 14 C 10.145580 8.638819 7.997659 6.628187 5.801664 15 O 10.786194 9.290807 8.528979 7.147416 6.483638 16 C 11.002092 9.504211 9.001098 7.669746 6.701424 17 H 10.891517 9.411049 8.915465 7.612719 6.669905 18 H 12.035753 10.533321 9.982890 8.632160 7.713757 19 H 10.882612 9.404933 9.050124 7.770740 6.663704 20 H 8.747358 7.299819 6.405914 5.058507 4.661170 21 H 6.383341 4.996009 4.036027 2.773448 2.722056 22 C 3.812322 2.426691 2.765209 2.394394 1.399554 23 C 2.531023 1.395252 2.388846 2.765214 2.428492 24 H 2.734018 2.147501 3.376632 3.850164 3.403516 25 H 4.667887 3.398635 3.848443 3.382639 2.152766 26 H 4.664226 3.399113 2.136557 1.083508 2.153757 27 H 2.729271 2.149475 1.085238 2.138504 3.403737 28 H 1.091431 2.159755 3.416054 4.574297 4.855451 29 H 1.094913 2.157166 2.974617 4.242493 4.835571 30 H 1.092565 2.159942 2.742070 4.094626 4.855404 6 7 8 9 10 6 C 0.000000 7 C 1.404178 0.000000 8 C 2.427925 1.382862 0.000000 9 C 2.827360 2.419906 1.399767 0.000000 10 C 2.427927 2.772081 2.402482 1.398569 0.000000 11 C 1.400967 2.401256 2.772963 2.422074 1.386907 12 H 2.152658 3.387690 3.855773 3.396533 2.136809 13 H 3.398357 3.854813 3.391766 2.158363 1.082915 14 C 4.320605 3.772818 2.491684 1.493842 2.540493 15 O 5.031508 4.179367 2.796911 2.360443 3.632746 16 C 5.253090 5.014548 3.867330 2.594854 2.993058 17 H 5.279283 5.214471 4.201708 2.888646 2.967422 18 H 6.248275 5.872501 4.621456 3.488644 4.059595 19 H 5.273643 5.213344 4.202893 2.885833 2.956683 20 H 3.412451 2.149737 1.082875 2.137550 3.377948 21 H 2.154504 1.083299 2.133860 3.395246 3.855084 22 C 2.511317 3.715998 4.882908 5.176244 4.382731 23 C 3.789415 4.885539 6.143592 6.534513 5.756268 24 H 4.650371 5.808098 7.006211 7.279163 6.390091 25 H 2.725100 3.996313 4.955237 4.994643 4.038555 26 H 2.723730 2.775842 4.033134 4.989772 4.951112 27 H 4.648831 5.043609 6.384680 7.274810 7.003286 28 H 6.312357 7.289145 8.619568 9.115449 8.354641 29 H 6.289534 6.975787 8.350587 9.089124 8.573217 30 H 6.311817 7.087305 8.448968 9.114062 8.524533 11 12 13 14 15 11 C 0.000000 12 H 1.083137 0.000000 13 H 2.132077 2.439247 0.000000 14 C 3.808617 4.675202 2.774382 0.000000 15 O 4.782170 5.732079 3.981797 1.217304 0.000000 16 C 4.379859 4.991198 2.630422 1.516718 2.374899 17 H 4.286703 4.762644 2.422569 2.162909 3.090717 18 H 5.445371 6.078567 3.711448 2.130896 2.477662 19 H 4.276966 4.760675 2.412435 2.164892 3.101551 20 H 3.855722 4.938507 4.281018 2.657651 2.458247 21 H 3.386617 4.289561 4.937879 4.625182 4.819894 22 C 3.024974 2.774350 5.035034 6.645646 7.447499 23 C 4.384564 4.038208 6.382550 8.013569 8.782508 24 H 5.044153 4.534300 6.896735 8.727980 9.557341 25 H 2.776524 2.329634 4.526792 6.389811 7.288740 26 H 3.990538 4.470126 5.928629 6.356144 6.733187 27 H 5.802742 5.928566 7.889693 8.702223 9.138499 28 H 6.969786 6.548737 8.954852 10.605511 11.332443 29 H 7.236648 7.069852 9.334117 10.569627 11.133563 30 H 7.172959 6.925246 9.236330 10.597925 11.210674 16 17 18 19 20 16 C 0.000000 17 H 1.093715 0.000000 18 H 1.087934 1.780069 0.000000 19 H 1.093345 1.762889 1.780815 0.000000 20 H 4.166188 4.630043 4.705795 4.631549 0.000000 21 H 5.965542 6.208991 6.753914 6.201833 2.469111 22 C 7.351860 7.306564 8.404373 7.126275 5.816150 23 C 8.734370 8.658609 9.788874 8.506219 7.018684 24 H 9.333820 9.254676 10.398839 9.001020 7.911908 25 H 6.924448 6.904163 7.985040 6.558280 5.944937 26 H 7.509915 7.458611 8.403751 7.755077 4.551145 27 H 9.776143 9.678383 10.723452 9.905436 6.922090 28 H 11.345914 11.203676 12.403953 11.144548 9.418474 29 H 11.506094 11.485992 12.515555 11.370753 8.994456 30 H 11.475001 11.295868 12.500005 11.440267 9.142215 21 22 23 24 25 21 H 0.000000 22 C 3.989521 0.000000 23 C 4.948993 1.388833 0.000000 24 H 5.932287 2.140043 1.085032 0.000000 25 H 4.474493 1.083549 2.137745 2.447577 0.000000 26 H 2.329522 3.382028 3.848314 4.933320 4.287923 27 H 4.533176 3.850307 3.376654 4.280020 4.933630 28 H 7.136911 4.042778 2.663031 2.431795 4.714088 29 H 6.575162 4.356749 3.131732 3.292375 5.192321 30 H 6.770405 4.527175 3.351827 3.652792 5.447599 26 27 28 29 30 26 H 0.000000 27 H 2.446137 0.000000 28 H 5.513600 3.755255 0.000000 29 H 5.032002 3.026636 1.763451 0.000000 30 H 4.789263 2.580478 1.767834 1.760887 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.813490 0.040943 -0.001548 2 6 0 -4.306498 0.035095 0.012832 3 6 0 -3.595502 -1.079625 0.463854 4 6 0 -2.208517 -1.101537 0.454993 5 6 0 -1.469519 -0.001836 -0.000773 6 6 0 0.011488 -0.021991 -0.006269 7 6 0 0.719989 -1.198311 -0.299552 8 6 0 2.102688 -1.218823 -0.305094 9 6 0 2.838524 -0.063258 -0.017757 10 6 0 2.139668 1.112189 0.275369 11 6 0 0.752906 1.131432 0.281176 12 1 0 0.236964 2.048119 0.539389 13 1 0 2.675928 2.022678 0.512306 14 6 0 4.330492 -0.135705 -0.036329 15 8 0 4.899314 -1.181130 -0.291982 16 6 0 5.132723 1.112148 0.279459 17 1 0 4.905996 1.476773 1.285370 18 1 0 6.191647 0.871532 0.213256 19 1 0 4.897842 1.917717 -0.421463 20 1 0 2.643871 -2.126608 -0.541029 21 1 0 0.174933 -2.099711 -0.552394 22 6 0 -2.183209 1.116533 -0.446474 23 6 0 -3.571946 1.131511 -0.439976 24 1 0 -4.094709 2.011330 -0.800435 25 1 0 -1.647526 1.977487 -0.828419 26 1 0 -1.691160 -1.973845 0.836321 27 1 0 -4.137099 -1.942706 0.837361 28 1 0 -6.207746 1.056533 -0.067588 29 1 0 -6.200072 -0.519228 -0.859218 30 1 0 -6.222157 -0.423625 0.898934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2344660 0.2019942 0.1884951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.3026339726 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.01D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.41D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000539 -0.000004 -0.000033 Ang= 0.06 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) = -655.459098661 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000058765 0.000056441 -0.000207711 2 6 -0.000029054 -0.000114997 0.000080452 3 6 0.000048350 -0.000022027 -0.000302085 4 6 -0.000103695 -0.000205339 0.000439250 5 6 -0.000021587 -0.000038828 -0.000240606 6 6 -0.000026552 -0.000016263 0.000282731 7 6 -0.000245254 0.000108445 -0.000687601 8 6 -0.000167626 -0.000028422 0.000781870 9 6 -0.000324806 0.000030809 -0.001141839 10 6 0.000200699 0.000188204 0.000784223 11 6 0.000319448 -0.000138164 -0.000706818 12 1 0.000018685 0.000090165 0.000002215 13 1 0.000139241 0.000126006 -0.000162504 14 6 0.001018712 -0.000424390 0.001303292 15 8 -0.000512948 0.000076145 -0.000439893 16 6 -0.000300575 -0.000042807 -0.000307061 17 1 -0.000031546 0.000326431 0.000039489 18 1 -0.000038421 0.000009393 -0.000126984 19 1 0.000144735 -0.000089069 0.000107003 20 1 -0.000156650 -0.000122660 -0.000179484 21 1 -0.000030911 -0.000103456 0.000013969 22 6 0.000128701 0.000292400 0.000444994 23 6 -0.000039292 0.000049182 -0.000300821 24 1 0.000158492 -0.000004712 0.000160190 25 1 0.000066706 -0.000068571 -0.000001127 26 1 -0.000077087 0.000053014 -0.000003779 27 1 -0.000167427 0.000011647 0.000149786 28 1 0.000194190 0.000064673 0.000090424 29 1 -0.000056081 -0.000217267 0.000041458 30 1 -0.000167212 0.000154016 0.000086966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303292 RMS 0.000316564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575120 RMS 0.000153983 Search for a local minimum. Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.40D-05 DEPred=-6.89D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-02 DXNew= 1.4270D+00 1.4539D-01 Trust test= 1.22D+00 RLast= 4.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00458 0.00638 0.01399 0.01948 0.02059 Eigenvalues --- 0.02581 0.02681 0.02682 0.02735 0.02738 Eigenvalues --- 0.02770 0.02774 0.02784 0.02786 0.02796 Eigenvalues --- 0.02816 0.02827 0.02841 0.02848 0.02856 Eigenvalues --- 0.02857 0.02860 0.02871 0.07063 0.07106 Eigenvalues --- 0.07154 0.07306 0.15063 0.15806 0.15993 Eigenvalues --- 0.15994 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16098 Eigenvalues --- 0.16180 0.21105 0.22001 0.22005 0.22963 Eigenvalues --- 0.23024 0.24006 0.24768 0.24997 0.25000 Eigenvalues --- 0.25001 0.25038 0.25982 0.30021 0.31388 Eigenvalues --- 0.32144 0.32150 0.32175 0.32189 0.32317 Eigenvalues --- 0.32753 0.33212 0.33257 0.33369 0.33645 Eigenvalues --- 0.33720 0.33742 0.33763 0.34867 0.38655 Eigenvalues --- 0.49812 0.49832 0.50029 0.50660 0.53010 Eigenvalues --- 0.54962 0.54967 0.55909 0.56396 0.56679 Eigenvalues --- 0.56987 0.57266 0.58795 0.97676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.63038559D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29163 -0.29163 Iteration 1 RMS(Cart)= 0.00710979 RMS(Int)= 0.00002790 Iteration 2 RMS(Cart)= 0.00004076 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84795 -0.00001 0.00018 -0.00005 0.00013 2.84809 R2 2.06251 -0.00022 0.00021 -0.00050 -0.00029 2.06221 R3 2.06909 -0.00022 0.00028 -0.00056 -0.00028 2.06881 R4 2.06465 -0.00024 0.00023 -0.00057 -0.00034 2.06431 R5 2.63990 -0.00007 -0.00033 0.00000 -0.00033 2.63957 R6 2.63665 -0.00006 -0.00039 -0.00000 -0.00039 2.63625 R7 2.62140 0.00010 -0.00040 0.00029 -0.00012 2.62128 R8 2.05080 -0.00022 0.00024 -0.00050 -0.00027 2.05054 R9 2.64776 -0.00038 -0.00064 -0.00061 -0.00125 2.64652 R10 2.04753 -0.00007 0.00029 -0.00024 0.00005 2.04758 R11 2.79898 -0.00044 0.00240 -0.00026 0.00215 2.80112 R12 2.64477 -0.00040 -0.00074 -0.00066 -0.00140 2.64338 R13 2.65351 -0.00043 -0.00067 -0.00067 -0.00134 2.65217 R14 2.64744 -0.00047 -0.00077 -0.00079 -0.00156 2.64589 R15 2.61323 0.00032 -0.00034 0.00066 0.00032 2.61355 R16 2.04714 -0.00008 0.00031 -0.00026 0.00005 2.04719 R17 2.64518 -0.00038 -0.00066 -0.00055 -0.00120 2.64398 R18 2.04634 -0.00026 0.00026 -0.00063 -0.00037 2.04597 R19 2.64291 -0.00047 -0.00089 -0.00069 -0.00158 2.64133 R20 2.82295 0.00058 0.00384 0.00192 0.00576 2.82871 R21 2.62087 0.00034 -0.00018 0.00072 0.00055 2.62142 R22 2.04641 -0.00024 0.00027 -0.00063 -0.00037 2.04605 R23 2.04683 -0.00006 0.00027 -0.00019 0.00008 2.04691 R24 2.30037 -0.00053 -0.00091 -0.00066 -0.00158 2.29880 R25 2.86618 -0.00009 -0.00042 -0.00051 -0.00093 2.86525 R26 2.06682 -0.00033 0.00039 -0.00100 -0.00061 2.06621 R27 2.05590 -0.00013 -0.00002 -0.00005 -0.00006 2.05584 R28 2.06612 -0.00019 0.00042 -0.00051 -0.00009 2.06603 R29 2.62451 0.00010 -0.00033 0.00030 -0.00002 2.62449 R30 2.04761 -0.00006 0.00029 -0.00021 0.00008 2.04769 R31 2.05041 -0.00022 0.00022 -0.00049 -0.00027 2.05015 A1 1.94486 -0.00002 0.00019 -0.00019 -0.00000 1.94485 A2 1.93750 0.00007 -0.00014 0.00036 0.00022 1.93772 A3 1.94390 -0.00001 0.00017 -0.00008 0.00009 1.94399 A4 1.87667 -0.00002 -0.00003 -0.00009 -0.00012 1.87655 A5 1.88643 0.00001 -0.00023 0.00002 -0.00021 1.88622 A6 1.87130 -0.00002 0.00003 -0.00002 0.00000 1.87130 A7 2.11193 -0.00001 -0.00007 -0.00010 -0.00018 2.11175 A8 2.11799 0.00004 -0.00010 0.00004 -0.00006 2.11793 A9 2.05316 -0.00004 0.00018 0.00005 0.00023 2.05339 A10 2.11697 -0.00002 -0.00011 -0.00003 -0.00014 2.11683 A11 2.08487 0.00006 -0.00047 0.00028 -0.00020 2.08467 A12 2.08131 -0.00004 0.00059 -0.00024 0.00034 2.08165 A13 2.11418 -0.00008 -0.00024 -0.00039 -0.00063 2.11354 A14 2.08046 0.00008 -0.00005 0.00052 0.00047 2.08093 A15 2.08808 0.00000 0.00030 -0.00011 0.00019 2.08827 A16 2.11519 -0.00012 -0.00037 -0.00040 -0.00078 2.11441 A17 2.05083 0.00023 0.00053 0.00078 0.00132 2.05215 A18 2.11716 -0.00011 -0.00016 -0.00038 -0.00054 2.11662 A19 2.11378 -0.00009 -0.00037 -0.00034 -0.00070 2.11308 A20 2.11437 -0.00008 -0.00038 -0.00039 -0.00077 2.11361 A21 2.05503 0.00018 0.00074 0.00072 0.00147 2.05650 A22 2.11504 -0.00011 -0.00037 -0.00044 -0.00081 2.11423 A23 2.08512 0.00002 0.00002 -0.00008 -0.00006 2.08506 A24 2.08266 0.00009 0.00034 0.00055 0.00089 2.08355 A25 2.10895 -0.00003 -0.00059 -0.00007 -0.00065 2.10830 A26 2.10949 -0.00004 0.00081 -0.00020 0.00060 2.11009 A27 2.06470 0.00007 -0.00022 0.00028 0.00006 2.06476 A28 2.06483 0.00008 0.00116 0.00026 0.00142 2.06625 A29 2.07423 -0.00009 -0.00113 -0.00044 -0.00157 2.07266 A30 2.14413 0.00001 -0.00003 0.00017 0.00015 2.14427 A31 2.10852 -0.00002 -0.00075 -0.00002 -0.00077 2.10775 A32 2.10024 0.00006 0.00017 0.00031 0.00049 2.10072 A33 2.07438 -0.00004 0.00058 -0.00029 0.00029 2.07467 A34 2.11400 -0.00010 -0.00020 -0.00046 -0.00066 2.11334 A35 2.08703 0.00002 0.00012 -0.00007 0.00004 2.08707 A36 2.08178 0.00008 0.00009 0.00056 0.00064 2.08242 A37 2.10709 -0.00008 -0.00071 0.00016 -0.00063 2.10646 A38 2.07804 -0.00031 -0.00098 -0.00087 -0.00193 2.07611 A39 2.09802 0.00039 0.00169 0.00090 0.00251 2.10053 A40 1.93492 -0.00001 0.00017 -0.00048 -0.00031 1.93461 A41 1.89673 -0.00002 0.00078 0.00030 0.00108 1.89780 A42 1.93808 0.00010 -0.00058 0.00037 -0.00021 1.93787 A43 1.90866 0.00002 -0.00013 0.00025 0.00013 1.90879 A44 1.87491 -0.00004 0.00003 -0.00006 -0.00003 1.87488 A45 1.91033 -0.00005 -0.00029 -0.00039 -0.00068 1.90964 A46 2.11418 -0.00008 -0.00026 -0.00037 -0.00063 2.11355 A47 2.08873 0.00001 0.00035 -0.00009 0.00026 2.08898 A48 2.07993 0.00007 -0.00009 0.00048 0.00039 2.08032 A49 2.11703 -0.00002 -0.00010 -0.00005 -0.00014 2.11689 A50 2.08445 0.00007 -0.00042 0.00034 -0.00007 2.08438 A51 2.08168 -0.00005 0.00051 -0.00029 0.00022 2.08190 D1 2.82285 -0.00000 -0.00051 -0.00070 -0.00121 2.82164 D2 -0.33483 -0.00002 -0.00043 -0.00146 -0.00189 -0.33672 D3 -1.36905 -0.00000 -0.00052 -0.00070 -0.00122 -1.37027 D4 1.75645 -0.00002 -0.00043 -0.00146 -0.00189 1.75455 D5 0.71481 0.00001 -0.00047 -0.00054 -0.00101 0.71381 D6 -2.44288 -0.00001 -0.00038 -0.00130 -0.00168 -2.44455 D7 3.11911 -0.00001 0.00018 -0.00043 -0.00025 3.11886 D8 -0.03246 -0.00000 0.00024 -0.00015 0.00009 -0.03237 D9 -0.00697 0.00001 0.00010 0.00031 0.00040 -0.00657 D10 3.12465 0.00002 0.00016 0.00059 0.00074 3.12539 D11 -3.12312 0.00001 0.00013 0.00029 0.00041 -3.12271 D12 0.01143 0.00002 0.00014 0.00079 0.00093 0.01236 D13 0.00290 -0.00001 0.00021 -0.00045 -0.00024 0.00266 D14 3.13745 0.00000 0.00022 0.00006 0.00028 3.13773 D15 0.00599 0.00000 -0.00031 0.00011 -0.00020 0.00579 D16 3.11434 0.00002 0.00001 0.00073 0.00075 3.11509 D17 -3.12564 -0.00001 -0.00037 -0.00018 -0.00054 -3.12618 D18 -0.01730 0.00001 -0.00004 0.00045 0.00041 -0.01689 D19 3.13773 -0.00001 -0.00016 -0.00023 -0.00039 3.13734 D20 -0.00071 -0.00001 0.00021 -0.00038 -0.00017 -0.00088 D21 0.02953 -0.00002 -0.00048 -0.00087 -0.00134 0.02818 D22 -3.10892 -0.00003 -0.00011 -0.00102 -0.00113 -3.11004 D23 0.63178 0.00018 0.00494 0.00769 0.01262 0.64440 D24 -2.50955 0.00017 0.00517 0.00754 0.01271 -2.49684 D25 -2.51309 0.00018 0.00456 0.00784 0.01240 -2.50069 D26 0.62877 0.00018 0.00479 0.00770 0.01249 0.64126 D27 -0.00334 0.00001 0.00010 0.00023 0.00033 -0.00301 D28 -3.11635 -0.00003 0.00030 -0.00088 -0.00058 -3.11693 D29 3.14140 0.00000 0.00046 0.00008 0.00055 -3.14123 D30 0.02839 -0.00003 0.00067 -0.00103 -0.00036 0.02803 D31 -3.14158 -0.00000 0.00048 0.00000 0.00048 -3.14111 D32 0.02928 -0.00003 0.00054 -0.00100 -0.00046 0.02881 D33 -0.00025 0.00000 0.00025 0.00014 0.00039 0.00014 D34 -3.11258 -0.00003 0.00032 -0.00086 -0.00055 -3.11312 D35 -3.14113 0.00000 -0.00029 0.00005 -0.00024 -3.14137 D36 0.03030 -0.00003 -0.00030 -0.00106 -0.00136 0.02895 D37 0.00072 -0.00000 -0.00006 -0.00009 -0.00015 0.00057 D38 -3.11103 -0.00003 -0.00007 -0.00120 -0.00127 -3.11230 D39 -0.00026 0.00001 -0.00024 0.00032 0.00007 -0.00019 D40 -3.13157 -0.00001 -0.00031 -0.00048 -0.00079 -3.13235 D41 3.11210 0.00004 -0.00031 0.00131 0.00099 3.11310 D42 -0.01920 0.00002 -0.00038 0.00051 0.00014 -0.01906 D43 0.00030 -0.00002 0.00004 -0.00080 -0.00077 -0.00046 D44 -3.14154 -0.00002 0.00014 -0.00071 -0.00056 3.14108 D45 3.13187 0.00000 0.00011 -0.00003 0.00008 3.13194 D46 -0.00998 0.00000 0.00021 0.00006 0.00028 -0.00970 D47 0.00017 0.00002 0.00015 0.00085 0.00100 0.00117 D48 3.13068 0.00002 0.00037 0.00089 0.00126 3.13193 D49 -3.14116 0.00002 0.00004 0.00075 0.00079 -3.14037 D50 -0.01065 0.00002 0.00026 0.00079 0.00104 -0.00961 D51 -0.00440 0.00015 -0.00181 0.01297 0.01115 0.00675 D52 -3.13756 -0.00013 0.00111 -0.01238 -0.01126 3.13436 D53 3.13693 0.00015 -0.00170 0.01307 0.01137 -3.13489 D54 0.00377 -0.00013 0.00122 -0.01228 -0.01105 -0.00728 D55 -0.00069 -0.00001 -0.00014 -0.00041 -0.00055 -0.00125 D56 3.11115 0.00002 -0.00013 0.00068 0.00055 3.11170 D57 -3.13136 -0.00001 -0.00035 -0.00045 -0.00080 -3.13217 D58 -0.01952 0.00002 -0.00034 0.00064 0.00030 -0.01922 D59 1.04826 0.00013 -0.00420 0.01104 0.00685 1.05510 D60 -3.13677 0.00014 -0.00375 0.01125 0.00750 -3.12927 D61 -1.03461 0.00012 -0.00397 0.01119 0.00722 -1.02739 D62 -2.08495 -0.00014 -0.00129 -0.01417 -0.01547 -2.10043 D63 0.01320 -0.00014 -0.00085 -0.01396 -0.01482 -0.00162 D64 2.11536 -0.00015 -0.00107 -0.01402 -0.01510 2.10027 D65 0.00225 0.00000 -0.00031 0.00018 -0.00013 0.00212 D66 -3.13231 -0.00001 -0.00032 -0.00033 -0.00065 -3.13296 D67 3.11540 0.00004 -0.00051 0.00128 0.00078 3.11618 D68 -0.01916 0.00002 -0.00051 0.00077 0.00026 -0.01890 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.024351 0.001800 NO RMS Displacement 0.007115 0.001200 NO Predicted change in Energy=-1.820438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021872 -0.029009 -0.133998 2 6 0 0.009743 -0.014424 1.373026 3 6 0 1.201257 -0.014834 2.101962 4 6 0 1.197470 0.025488 3.488493 5 6 0 -0.003629 0.061167 4.207816 6 6 0 -0.009040 0.098884 5.689617 7 6 0 0.959719 0.825312 6.399220 8 6 0 0.956302 0.860979 7.781787 9 6 0 -0.016604 0.171597 8.513752 10 6 0 -0.985140 -0.553418 7.813789 11 6 0 -0.980219 -0.589150 6.427061 12 1 0 -1.725026 -1.181036 5.909172 13 1 0 -1.747615 -1.105925 8.348253 14 6 0 0.023186 0.241047 10.008498 15 8 0 0.880494 0.890104 10.577312 16 6 0 -1.034608 -0.496564 10.805958 17 1 0 -0.997535 -1.570106 10.601904 18 1 0 -0.856902 -0.324381 11.865346 19 1 0 -2.037294 -0.148054 10.544317 20 1 0 1.700417 1.429538 8.325135 21 1 0 1.707673 1.389100 5.854885 22 6 0 -1.196465 0.055720 3.477205 23 6 0 -1.187140 0.019906 2.088877 24 1 0 -2.129616 0.024803 1.551564 25 1 0 -2.145230 0.105792 3.998264 26 1 0 2.140659 -0.001196 4.021153 27 1 0 2.148899 -0.056397 1.575006 28 1 0 -0.941126 -0.346407 -0.537455 29 1 0 0.234808 0.967287 -0.534699 30 1 0 0.789757 -0.703523 -0.519601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507143 0.000000 3 C 2.527976 1.396801 0.000000 4 C 3.808864 2.426415 1.387123 0.000000 5 C 4.342825 2.835829 2.427375 1.400477 0.000000 6 C 5.825101 4.318119 3.788010 2.511175 1.482291 7 C 6.655250 5.183651 4.385272 3.027965 2.512808 8 C 8.020280 6.537165 5.752171 4.380477 3.786085 9 C 8.650162 7.143198 6.529089 5.171900 4.307372 10 C 8.028473 6.539398 6.139656 4.879252 3.787363 11 C 6.660738 5.182046 4.878028 3.708812 2.510316 12 H 6.395211 4.994700 4.941458 3.982005 2.720457 13 H 8.731519 7.275540 6.993031 5.794039 4.641855 14 C 10.146091 8.639261 7.997915 6.628414 5.803532 15 O 10.784904 9.289524 8.529558 7.148383 6.483771 16 C 11.000790 9.502807 8.999484 7.668115 6.701452 17 H 10.893748 9.413126 8.916422 7.613447 6.673324 18 H 12.035104 10.532612 9.982760 8.632178 7.714563 19 H 10.875695 9.397915 9.043192 7.763920 6.658139 20 H 8.746531 7.298989 6.408062 5.061365 4.661387 21 H 6.381197 4.993988 4.038802 2.778409 2.721176 22 C 3.812126 2.426402 2.765021 2.394153 1.398814 23 C 2.530864 1.395045 2.388685 2.765018 2.427407 24 H 2.733663 2.147154 3.376273 3.849831 3.402473 25 H 4.667985 3.398564 3.848310 3.382301 2.152292 26 H 4.664259 3.399052 2.136810 1.083533 2.153301 27 H 2.728679 2.149081 1.085097 2.138541 3.402777 28 H 1.091276 2.159699 3.415591 4.573856 4.854134 29 H 1.094764 2.157273 2.974990 4.242615 4.834187 30 H 1.092386 2.159934 2.741572 4.094204 4.854141 6 7 8 9 10 6 C 0.000000 7 C 1.403469 0.000000 8 C 2.426901 1.383032 0.000000 9 C 2.825081 2.419049 1.399131 0.000000 10 C 2.427009 2.772071 2.402237 1.397733 0.000000 11 C 1.400144 2.401007 2.772773 2.421068 1.387197 12 H 2.151978 3.387246 3.855649 3.395903 2.137498 13 H 3.397434 3.854617 3.391278 2.157742 1.082721 14 C 4.321340 3.774302 2.492642 1.496887 2.542567 15 O 5.030592 4.179345 2.796704 2.362057 3.633374 16 C 5.251980 5.014383 3.866815 2.595569 2.993118 17 H 5.281402 5.218374 4.204844 2.890697 2.967726 18 H 6.248011 5.873708 4.622579 3.490741 4.060051 19 H 5.267153 5.206857 4.196586 2.882456 2.954172 20 H 3.411574 2.150087 1.082679 2.136856 3.377248 21 H 2.153851 1.083325 2.134578 3.394852 3.855117 22 C 2.511297 3.712085 4.879783 5.174197 4.384252 23 C 3.789392 4.882289 6.140927 6.532396 5.757093 24 H 4.650357 5.803841 7.002697 7.277255 6.392153 25 H 2.724708 3.990365 4.950238 4.992496 4.042103 26 H 2.723049 2.780816 4.035891 4.986692 4.945671 27 H 4.648746 5.046246 6.386548 7.272385 6.999403 28 H 6.312170 7.287221 8.617877 9.113035 8.353925 29 H 6.289333 6.973155 8.348401 9.086848 8.573102 30 H 6.311602 7.087757 8.449169 9.111395 8.521630 11 12 13 14 15 11 C 0.000000 12 H 1.083179 0.000000 13 H 2.132354 2.440342 0.000000 14 C 3.810871 4.677931 2.776056 0.000000 15 O 4.782784 5.733226 3.982435 1.216470 0.000000 16 C 4.380213 4.992363 2.630592 1.516225 2.375445 17 H 4.288576 4.764698 2.420129 2.162008 3.095195 18 H 5.446122 6.079762 3.711350 2.131231 2.480433 19 H 4.273613 4.759110 2.413323 2.164273 3.097151 20 H 3.855333 4.938181 4.279957 2.656939 2.456738 21 H 3.386093 4.288586 4.937718 4.626881 4.820221 22 C 3.027255 2.779102 5.037887 6.646781 7.444560 23 C 4.385614 4.040575 6.384468 8.014624 8.779857 24 H 5.046635 4.539438 6.900686 8.729322 9.553724 25 H 2.781951 2.341809 4.533075 6.390872 7.283819 26 H 3.984214 4.460960 5.921394 6.355366 6.735403 27 H 5.798073 5.920904 7.884239 8.702352 9.140362 28 H 6.968854 6.547526 8.954502 10.606230 11.330723 29 H 7.236359 7.069634 9.334616 10.570299 11.131022 30 H 7.169519 6.919630 9.232498 10.598147 11.211126 16 17 18 19 20 16 C 0.000000 17 H 1.093392 0.000000 18 H 1.087901 1.779858 0.000000 19 H 1.093295 1.762568 1.780318 0.000000 20 H 4.164698 4.632546 4.706294 4.624289 0.000000 21 H 5.965648 6.213634 6.755642 6.195030 2.470592 22 C 7.351316 7.310556 8.403612 7.119873 5.812206 23 C 8.733700 8.662316 9.788102 8.499732 7.015410 24 H 9.333525 9.259266 10.397876 8.994888 7.907193 25 H 6.923945 6.908972 7.983472 6.551863 5.938276 26 H 7.507416 7.457615 8.403641 7.747808 4.556872 27 H 9.774402 9.678649 10.723700 9.898543 6.926282 28 H 11.344792 11.206513 12.403106 11.137621 9.416859 29 H 11.504990 11.488297 12.514845 11.364464 8.992128 30 H 11.473422 11.297489 12.499686 11.432893 9.143775 21 22 23 24 25 21 H 0.000000 22 C 3.983126 0.000000 23 C 4.943426 1.388821 0.000000 24 H 5.924920 2.140051 1.084892 0.000000 25 H 4.465287 1.083589 2.138007 2.448090 0.000000 26 H 2.341576 3.381645 3.848167 4.933031 4.287286 27 H 4.538889 3.849986 3.376247 4.279350 4.933359 28 H 7.133732 4.042820 2.663142 2.431934 4.714562 29 H 6.570696 4.356016 3.130913 3.291090 5.191773 30 H 6.771685 4.527249 3.351959 3.652796 5.447958 26 27 28 29 30 26 H 0.000000 27 H 2.446784 0.000000 28 H 5.513390 3.754311 0.000000 29 H 5.032496 3.026967 1.763128 0.000000 30 H 4.789222 2.579422 1.767430 1.760626 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.812691 0.041033 -0.002900 2 6 0 -4.305633 0.035402 0.012121 3 6 0 -3.595038 -1.075931 0.471521 4 6 0 -2.208116 -1.097964 0.463114 5 6 0 -1.470078 -0.001873 -0.000804 6 6 0 0.012068 -0.022155 -0.005307 7 6 0 0.719471 -1.197004 -0.303695 8 6 0 2.102343 -1.217619 -0.307731 9 6 0 2.836831 -0.063667 -0.013636 10 6 0 2.139085 1.110376 0.283734 11 6 0 0.752030 1.129650 0.288299 12 1 0 0.235238 2.045117 0.549302 13 1 0 2.675323 2.019587 0.524712 14 6 0 4.331786 -0.137809 -0.030497 15 8 0 4.898779 -1.179355 -0.301610 16 6 0 5.132197 1.112379 0.278230 17 1 0 4.908807 1.478934 1.283834 18 1 0 6.191614 0.875317 0.207755 19 1 0 4.892002 1.915379 -0.423760 20 1 0 2.644189 -2.123958 -0.546783 21 1 0 0.173785 -2.096859 -0.560757 22 6 0 -2.182430 1.112879 -0.455297 23 6 0 -3.571154 1.128108 -0.449055 24 1 0 -4.093889 2.005161 -0.815818 25 1 0 -1.646191 1.970912 -0.843101 26 1 0 -1.690426 -1.967538 0.850261 27 1 0 -4.137006 -1.936043 0.850882 28 1 0 -6.206946 1.056027 -0.075251 29 1 0 -6.199053 -0.524236 -0.857127 30 1 0 -6.221708 -0.417816 0.900134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2346610 0.2019860 0.1885920 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.3787152445 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.46D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000397 -0.000001 -0.000003 Ang= 0.05 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) = -655.459102066 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034000 0.000032802 -0.000129557 2 6 -0.000004342 -0.000054452 -0.000110818 3 6 0.000118865 -0.000018678 -0.000333332 4 6 0.000185380 -0.000124047 0.000231610 5 6 0.000029824 -0.000012483 0.000898749 6 6 0.000008845 -0.000016470 -0.000881483 7 6 0.000036837 0.000269163 -0.000364314 8 6 0.000048050 -0.000037381 0.000396013 9 6 0.000354953 -0.000375836 0.000762715 10 6 0.000009691 -0.000072004 0.000338467 11 6 -0.000096330 -0.000212910 -0.000298999 12 1 0.000024972 0.000084635 0.000016561 13 1 0.000081486 0.000013162 -0.000104531 14 6 -0.001274865 0.001495969 -0.000716667 15 8 0.000550235 -0.000421744 0.000097234 16 6 0.000217238 -0.000710078 -0.000000820 17 1 -0.000157265 0.000057431 0.000108090 18 1 0.000035725 0.000006362 -0.000084788 19 1 0.000242500 0.000021001 -0.000032423 20 1 -0.000058163 -0.000028126 -0.000139424 21 1 -0.000029463 -0.000083298 0.000033292 22 6 -0.000207618 0.000193517 0.000198970 23 6 -0.000127255 0.000014340 -0.000301389 24 1 0.000066321 0.000016569 0.000120584 25 1 0.000082515 -0.000062471 0.000013653 26 1 -0.000082175 0.000035523 0.000009593 27 1 -0.000069847 -0.000007820 0.000122878 28 1 0.000092209 0.000036214 0.000059515 29 1 -0.000035409 -0.000125789 0.000030302 30 1 -0.000076915 0.000086900 0.000060322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495969 RMS 0.000320565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871115 RMS 0.000136286 Search for a local minimum. Step number 6 out of a maximum of 160 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 2 3 4 5 6 DE= -3.40D-06 DEPred=-1.82D-05 R= 1.87D-01 Trust test= 1.87D-01 RLast= 4.57D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00443 0.00635 0.01372 0.01948 0.02569 Eigenvalues --- 0.02679 0.02682 0.02734 0.02737 0.02757 Eigenvalues --- 0.02770 0.02774 0.02781 0.02786 0.02791 Eigenvalues --- 0.02816 0.02826 0.02842 0.02849 0.02856 Eigenvalues --- 0.02860 0.02871 0.03187 0.07062 0.07097 Eigenvalues --- 0.07152 0.07300 0.14768 0.15709 0.15993 Eigenvalues --- 0.15995 0.15995 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16080 0.16100 Eigenvalues --- 0.16513 0.21061 0.22002 0.22004 0.22991 Eigenvalues --- 0.23064 0.24022 0.24787 0.24997 0.25000 Eigenvalues --- 0.25001 0.25023 0.26169 0.30018 0.31390 Eigenvalues --- 0.32149 0.32174 0.32189 0.32194 0.32324 Eigenvalues --- 0.32756 0.33211 0.33257 0.33371 0.33698 Eigenvalues --- 0.33725 0.33742 0.33762 0.34685 0.37998 Eigenvalues --- 0.49814 0.49834 0.49950 0.50532 0.51668 Eigenvalues --- 0.54889 0.54965 0.55026 0.56059 0.56472 Eigenvalues --- 0.56742 0.56994 0.60210 0.97437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.53611430D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58432 0.68158 -0.26590 Iteration 1 RMS(Cart)= 0.00217401 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84809 -0.00002 0.00011 -0.00017 -0.00006 2.84802 R2 2.06221 -0.00011 0.00031 -0.00054 -0.00023 2.06198 R3 2.06881 -0.00013 0.00037 -0.00064 -0.00026 2.06854 R4 2.06431 -0.00013 0.00035 -0.00061 -0.00026 2.06405 R5 2.63957 0.00011 -0.00016 0.00025 0.00008 2.63965 R6 2.63625 0.00013 -0.00019 0.00031 0.00012 2.63637 R7 2.62128 0.00025 -0.00032 0.00054 0.00022 2.62150 R8 2.05054 -0.00012 0.00033 -0.00056 -0.00023 2.05030 R9 2.64652 0.00004 -0.00007 0.00017 0.00011 2.64662 R10 2.04758 -0.00007 0.00024 -0.00037 -0.00013 2.04745 R11 2.80112 -0.00087 0.00130 -0.00290 -0.00160 2.79952 R12 2.64338 0.00007 -0.00010 0.00025 0.00015 2.64353 R13 2.65217 0.00004 -0.00005 0.00016 0.00010 2.65228 R14 2.64589 0.00005 -0.00005 0.00020 0.00015 2.64604 R15 2.61355 0.00033 -0.00044 0.00072 0.00028 2.61383 R16 2.04719 -0.00008 0.00026 -0.00042 -0.00016 2.04703 R17 2.64398 0.00006 -0.00010 0.00021 0.00011 2.64409 R18 2.04597 -0.00012 0.00039 -0.00064 -0.00026 2.04571 R19 2.64133 0.00007 -0.00015 0.00033 0.00018 2.64151 R20 2.82871 -0.00062 0.00110 -0.00292 -0.00181 2.82689 R21 2.62142 0.00030 -0.00039 0.00059 0.00020 2.62162 R22 2.04605 -0.00012 0.00040 -0.00063 -0.00023 2.04581 R23 2.04691 -0.00007 0.00021 -0.00035 -0.00013 2.04678 R24 2.29880 0.00021 -0.00018 0.00053 0.00035 2.29914 R25 2.86525 0.00006 0.00001 0.00024 0.00025 2.86550 R26 2.06621 -0.00008 0.00061 -0.00085 -0.00024 2.06597 R27 2.05584 -0.00008 0.00001 -0.00015 -0.00013 2.05570 R28 2.06603 -0.00021 0.00042 -0.00078 -0.00036 2.06567 R29 2.62449 0.00023 -0.00029 0.00046 0.00018 2.62467 R30 2.04769 -0.00007 0.00023 -0.00036 -0.00013 2.04755 R31 2.05015 -0.00012 0.00031 -0.00054 -0.00023 2.04992 A1 1.94485 -0.00003 0.00017 -0.00029 -0.00012 1.94474 A2 1.93772 0.00004 -0.00022 0.00036 0.00014 1.93787 A3 1.94399 -0.00002 0.00012 -0.00021 -0.00009 1.94390 A4 1.87655 -0.00001 0.00002 -0.00004 -0.00001 1.87653 A5 1.88622 0.00002 -0.00012 0.00021 0.00009 1.88630 A6 1.87130 -0.00000 0.00002 -0.00002 -0.00000 1.87130 A7 2.11175 -0.00000 0.00001 0.00001 0.00001 2.11176 A8 2.11793 0.00002 -0.00007 0.00014 0.00007 2.11800 A9 2.05339 -0.00001 0.00007 -0.00016 -0.00009 2.05330 A10 2.11683 0.00000 -0.00004 0.00009 0.00005 2.11688 A11 2.08467 0.00007 -0.00035 0.00067 0.00032 2.08499 A12 2.08165 -0.00008 0.00039 -0.00076 -0.00037 2.08128 A13 2.11354 -0.00002 0.00004 0.00002 0.00006 2.11360 A14 2.08093 0.00006 -0.00024 0.00029 0.00005 2.08098 A15 2.08827 -0.00004 0.00020 -0.00031 -0.00011 2.08816 A16 2.11441 -0.00001 -0.00002 0.00013 0.00011 2.11452 A17 2.05215 0.00005 -0.00006 -0.00006 -0.00012 2.05202 A18 2.11662 -0.00004 0.00008 -0.00006 0.00002 2.11664 A19 2.11308 -0.00002 -0.00004 0.00014 0.00010 2.11317 A20 2.11361 -0.00000 -0.00003 0.00016 0.00013 2.11374 A21 2.05650 0.00002 0.00007 -0.00030 -0.00023 2.05627 A22 2.11423 -0.00002 0.00000 0.00009 0.00009 2.11432 A23 2.08506 0.00000 0.00005 0.00002 0.00007 2.08513 A24 2.08355 0.00002 -0.00006 -0.00010 -0.00016 2.08340 A25 2.10830 0.00005 -0.00026 0.00051 0.00024 2.10854 A26 2.11009 -0.00011 0.00049 -0.00105 -0.00056 2.10953 A27 2.06476 0.00007 -0.00023 0.00054 0.00032 2.06507 A28 2.06625 -0.00007 0.00047 -0.00091 -0.00045 2.06580 A29 2.07266 0.00008 -0.00038 0.00085 0.00047 2.07314 A30 2.14427 -0.00001 -0.00009 0.00006 -0.00003 2.14425 A31 2.10775 0.00006 -0.00036 0.00066 0.00030 2.10805 A32 2.10072 0.00003 -0.00005 0.00013 0.00008 2.10080 A33 2.07467 -0.00009 0.00041 -0.00079 -0.00038 2.07428 A34 2.11334 -0.00003 0.00009 -0.00005 0.00004 2.11338 A35 2.08707 -0.00000 0.00009 -0.00006 0.00003 2.08710 A36 2.08242 0.00003 -0.00019 0.00013 -0.00006 2.08236 A37 2.10646 -0.00001 -0.00039 0.00053 0.00016 2.10662 A38 2.07611 -0.00003 -0.00009 0.00025 0.00018 2.07629 A39 2.10053 0.00004 0.00049 -0.00077 -0.00026 2.10027 A40 1.93461 0.00033 0.00028 0.00055 0.00083 1.93544 A41 1.89780 -0.00009 0.00026 -0.00076 -0.00050 1.89730 A42 1.93787 -0.00024 -0.00044 0.00013 -0.00031 1.93756 A43 1.90879 -0.00005 -0.00017 0.00017 -0.00000 1.90878 A44 1.87488 -0.00003 0.00004 -0.00008 -0.00004 1.87484 A45 1.90964 0.00009 0.00002 0.00001 0.00003 1.90967 A46 2.11355 -0.00002 0.00002 0.00004 0.00006 2.11362 A47 2.08898 -0.00004 0.00021 -0.00032 -0.00012 2.08887 A48 2.08032 0.00006 -0.00025 0.00031 0.00006 2.08038 A49 2.11689 -0.00000 -0.00003 0.00007 0.00004 2.11693 A50 2.08438 0.00007 -0.00035 0.00066 0.00031 2.08469 A51 2.08190 -0.00007 0.00037 -0.00073 -0.00035 2.08155 D1 2.82164 -0.00000 0.00004 -0.00019 -0.00016 2.82148 D2 -0.33672 -0.00001 0.00040 -0.00073 -0.00033 -0.33705 D3 -1.37027 -0.00000 0.00003 -0.00019 -0.00016 -1.37043 D4 1.75455 -0.00001 0.00039 -0.00072 -0.00033 1.75422 D5 0.71381 -0.00000 -0.00001 -0.00012 -0.00012 0.71368 D6 -2.44455 -0.00001 0.00035 -0.00065 -0.00030 -2.44485 D7 3.11886 -0.00001 0.00027 -0.00046 -0.00019 3.11867 D8 -0.03237 -0.00000 0.00018 -0.00031 -0.00013 -0.03249 D9 -0.00657 -0.00000 -0.00008 0.00006 -0.00002 -0.00659 D10 3.12539 0.00000 -0.00017 0.00021 0.00004 3.12543 D11 -3.12271 -0.00000 -0.00006 0.00005 -0.00000 -3.12271 D12 0.01236 0.00000 -0.00026 0.00033 0.00007 0.01243 D13 0.00266 -0.00001 0.00029 -0.00046 -0.00017 0.00249 D14 3.13773 -0.00000 0.00009 -0.00018 -0.00010 3.13763 D15 0.00579 0.00001 -0.00020 0.00040 0.00021 0.00600 D16 3.11509 0.00002 -0.00030 0.00059 0.00030 3.11539 D17 -3.12618 0.00001 -0.00011 0.00025 0.00014 -3.12605 D18 -0.01689 0.00001 -0.00021 0.00044 0.00023 -0.01666 D19 3.13734 -0.00000 0.00002 0.00005 0.00007 3.13741 D20 -0.00088 -0.00001 0.00026 -0.00044 -0.00018 -0.00106 D21 0.02818 -0.00001 0.00012 -0.00015 -0.00003 0.02816 D22 -3.11004 -0.00002 0.00037 -0.00065 -0.00028 -3.11032 D23 0.64440 0.00011 -0.00075 0.00097 0.00022 0.64462 D24 -2.49684 0.00011 -0.00057 0.00069 0.00012 -2.49672 D25 -2.50069 0.00012 -0.00100 0.00148 0.00048 -2.50020 D26 0.64126 0.00012 -0.00082 0.00121 0.00038 0.64165 D27 -0.00301 -0.00000 -0.00005 0.00004 -0.00001 -0.00302 D28 -3.11693 -0.00002 0.00051 -0.00094 -0.00043 -3.11736 D29 -3.14123 -0.00001 0.00019 -0.00046 -0.00026 -3.14150 D30 0.02803 -0.00003 0.00076 -0.00144 -0.00068 0.02735 D31 -3.14111 -0.00001 0.00024 -0.00047 -0.00023 -3.14134 D32 0.02881 -0.00002 0.00069 -0.00122 -0.00054 0.02828 D33 0.00014 -0.00000 0.00007 -0.00020 -0.00014 0.00001 D34 -3.11312 -0.00002 0.00052 -0.00096 -0.00044 -3.11356 D35 -3.14137 -0.00000 -0.00016 0.00022 0.00006 -3.14131 D36 0.02895 -0.00002 0.00029 -0.00047 -0.00018 0.02876 D37 0.00057 -0.00000 0.00001 -0.00004 -0.00004 0.00053 D38 -3.11230 -0.00002 0.00046 -0.00074 -0.00028 -3.11258 D39 -0.00019 -0.00001 -0.00025 0.00025 -0.00001 -0.00020 D40 -3.13235 0.00001 0.00005 0.00020 0.00025 -3.13211 D41 3.11310 0.00001 -0.00070 0.00100 0.00030 3.11340 D42 -0.01906 0.00003 -0.00040 0.00096 0.00056 -0.01851 D43 -0.00046 0.00003 0.00035 -0.00004 0.00031 -0.00015 D44 3.14108 0.00003 0.00037 -0.00001 0.00036 3.14144 D45 3.13194 0.00001 0.00007 -0.00001 0.00006 3.13200 D46 -0.00970 0.00001 0.00008 0.00003 0.00011 -0.00959 D47 0.00117 -0.00004 -0.00028 -0.00020 -0.00048 0.00069 D48 3.13193 -0.00002 -0.00019 -0.00008 -0.00027 3.13166 D49 -3.14037 -0.00004 -0.00029 -0.00024 -0.00053 -3.14090 D50 -0.00961 -0.00002 -0.00020 -0.00012 -0.00032 -0.00993 D51 0.00675 -0.00029 -0.00629 -0.00015 -0.00643 0.00032 D52 3.13436 0.00024 0.00569 0.00036 0.00605 3.14041 D53 -3.13489 -0.00028 -0.00627 -0.00011 -0.00638 -3.14127 D54 -0.00728 0.00025 0.00570 0.00039 0.00610 -0.00118 D55 -0.00125 0.00003 0.00010 0.00025 0.00035 -0.00090 D56 3.11170 0.00004 -0.00034 0.00094 0.00059 3.11229 D57 -3.13217 0.00001 0.00001 0.00012 0.00014 -3.13203 D58 -0.01922 0.00002 -0.00043 0.00082 0.00038 -0.01884 D59 1.05510 -0.00030 -0.00667 0.00002 -0.00665 1.04845 D60 -3.12927 -0.00022 -0.00654 0.00008 -0.00646 -3.13574 D61 -1.02739 -0.00032 -0.00662 -0.00032 -0.00695 -1.03434 D62 -2.10043 0.00023 0.00525 0.00054 0.00579 -2.09464 D63 -0.00162 0.00031 0.00538 0.00059 0.00597 0.00436 D64 2.10027 0.00021 0.00530 0.00019 0.00549 2.10576 D65 0.00212 0.00001 -0.00023 0.00042 0.00019 0.00231 D66 -3.13296 0.00000 -0.00002 0.00014 0.00011 -3.13284 D67 3.11618 0.00003 -0.00078 0.00139 0.00060 3.11678 D68 -0.01890 0.00002 -0.00058 0.00110 0.00053 -0.01838 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.010457 0.001800 NO RMS Displacement 0.002175 0.001200 NO Predicted change in Energy=-1.151161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022556 -0.029949 -0.133766 2 6 0 0.010060 -0.015041 1.373218 3 6 0 1.201419 -0.015972 2.102489 4 6 0 1.197364 0.024872 3.489119 5 6 0 -0.003873 0.061377 4.208278 6 6 0 -0.009643 0.099715 5.689215 7 6 0 0.959068 0.826240 6.398891 8 6 0 0.955147 0.862726 7.781585 9 6 0 -0.018161 0.174173 8.513913 10 6 0 -0.986394 -0.551216 7.813727 11 6 0 -0.981193 -0.587683 6.426912 12 1 0 -1.726173 -1.179436 5.909268 13 1 0 -1.749125 -1.103403 8.347906 14 6 0 0.020514 0.244621 10.007681 15 8 0 0.881525 0.888587 10.577081 16 6 0 -1.033244 -0.498767 10.805367 17 1 0 -0.994888 -1.571410 10.597531 18 1 0 -0.852524 -0.329915 11.864709 19 1 0 -2.037204 -0.151270 10.548104 20 1 0 1.699265 1.431649 8.324276 21 1 0 1.707594 1.389248 5.854700 22 6 0 -1.196579 0.056433 3.477295 23 6 0 -1.186977 0.020327 2.088882 24 1 0 -2.129418 0.025751 1.551756 25 1 0 -2.145349 0.106742 3.998176 26 1 0 2.140347 -0.001961 4.021996 27 1 0 2.149232 -0.058290 1.576156 28 1 0 -0.940409 -0.347016 -0.537231 29 1 0 0.235964 0.965990 -0.534722 30 1 0 0.790168 -0.704826 -0.518893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507109 0.000000 3 C 2.527993 1.396844 0.000000 4 C 3.808999 2.426586 1.387237 0.000000 5 C 4.343085 2.836125 2.427563 1.400533 0.000000 6 C 5.824514 4.317568 3.787435 2.510556 1.481445 7 C 6.654752 5.183220 4.384875 3.027500 2.512182 8 C 8.019936 6.536882 5.751947 4.380175 3.785551 9 C 8.650184 7.143258 6.529157 5.171881 4.307136 10 C 8.028221 6.539156 6.139320 4.878822 3.786803 11 C 6.660411 5.181730 4.877631 3.708364 2.509735 12 H 6.395126 4.994605 4.941256 3.981777 2.720166 13 H 8.730974 7.274994 6.992385 5.793325 4.641027 14 C 10.145163 8.638373 7.997156 6.627588 5.802348 15 O 10.784423 9.289085 8.528732 7.147375 6.483044 16 C 10.999961 9.501996 8.998161 7.666636 6.700369 17 H 10.889079 9.408516 8.911167 7.608128 6.668633 18 H 12.034083 10.531599 9.980891 8.630088 7.713252 19 H 10.879323 9.401510 9.046292 7.766771 6.661309 20 H 8.745633 7.298188 6.407347 5.060601 4.660447 21 H 6.380846 4.993729 4.038557 2.778099 2.720858 22 C 3.812284 2.426567 2.765091 2.394180 1.398895 23 C 2.530941 1.395107 2.388711 2.765098 2.427604 24 H 2.734059 2.147302 3.376318 3.849786 3.402399 25 H 4.668131 3.398680 3.848317 3.382244 2.152236 26 H 4.664351 3.399164 2.136888 1.083464 2.153228 27 H 2.728990 2.149212 1.084974 2.138316 3.402683 28 H 1.091154 2.159493 3.415426 4.573824 4.854250 29 H 1.094625 2.157241 2.975102 4.242792 4.834449 30 H 1.092250 2.159735 2.741403 4.094194 4.854247 6 7 8 9 10 6 C 0.000000 7 C 1.403524 0.000000 8 C 2.427141 1.383180 0.000000 9 C 2.825692 2.419398 1.399192 0.000000 10 C 2.427200 2.771996 2.402049 1.397828 0.000000 11 C 1.400222 2.400953 2.772767 2.421452 1.387304 12 H 2.152006 3.387180 3.855577 3.396136 2.137498 13 H 3.397341 3.854411 3.391086 2.157775 1.082597 14 C 4.321001 3.773927 2.492207 1.495928 2.541782 15 O 5.030679 4.179374 2.796585 2.361458 3.632944 16 C 5.251757 5.014178 3.866603 2.594996 2.992467 17 H 5.277777 5.214906 4.202048 2.888342 2.964867 18 H 6.247540 5.873135 4.621901 3.489713 4.059230 19 H 5.270939 5.210483 4.199521 2.884507 2.956514 20 H 3.411445 2.149772 1.082543 2.136998 3.377155 21 H 2.153876 1.083243 2.134547 3.395005 3.854965 22 C 2.510634 3.711488 4.879236 5.173979 4.383841 23 C 3.788776 4.881720 6.140456 6.532291 5.756800 24 H 4.649461 5.802952 7.001845 7.276748 6.391531 25 H 2.724134 3.989801 4.949622 4.992129 4.041598 26 H 2.722575 2.780462 4.035702 4.986733 4.945241 27 H 4.647899 5.045559 6.386036 7.272146 6.998744 28 H 6.311460 7.286586 8.617384 9.112924 8.353581 29 H 6.288732 6.972618 8.347984 9.086768 8.572786 30 H 6.310911 7.087202 8.448808 9.111401 8.521286 11 12 13 14 15 11 C 0.000000 12 H 1.083108 0.000000 13 H 2.132112 2.439931 0.000000 14 C 3.810256 4.677162 2.775544 0.000000 15 O 4.782572 5.732826 3.982156 1.216655 0.000000 16 C 4.379667 4.991518 2.630055 1.516356 2.375543 17 H 4.285087 4.761117 2.418413 2.162623 3.094016 18 H 5.445423 6.078834 3.710806 2.130925 2.479851 19 H 4.276662 4.761582 2.414626 2.164022 3.098568 20 H 3.855198 4.937981 4.280005 2.657271 2.457385 21 H 3.386039 4.288575 4.937438 4.626409 4.820159 22 C 3.026800 2.778910 5.037200 6.645500 7.444324 23 C 4.385263 4.040484 6.383898 8.013471 8.779641 24 H 5.045975 4.539052 6.899802 8.727702 9.553363 25 H 2.781410 2.341417 4.532283 6.389375 7.283902 26 H 3.983805 4.460742 5.920698 6.354756 6.734007 27 H 5.797384 5.920439 7.883277 8.701368 9.138944 28 H 6.968420 6.547343 8.953871 10.605120 11.330229 29 H 7.236001 7.069501 9.334026 10.569250 11.130808 30 H 7.169076 6.919428 9.231847 10.597291 11.210172 16 17 18 19 20 16 C 0.000000 17 H 1.093267 0.000000 18 H 1.087830 1.779696 0.000000 19 H 1.093103 1.762289 1.780121 0.000000 20 H 4.165204 4.630822 4.706315 4.627337 0.000000 21 H 5.965392 6.209941 6.754994 6.198770 2.469955 22 C 7.350889 7.306732 8.403354 7.123632 5.811227 23 C 8.733282 8.658385 9.787815 8.503574 7.014440 24 H 9.333062 9.255492 10.397786 8.998562 7.905845 25 H 6.923963 6.905885 7.984009 6.555899 5.937304 26 H 7.505506 7.451882 8.400772 7.750117 4.556249 27 H 9.772437 9.672654 10.720944 9.901048 6.925281 28 H 11.343993 11.202011 12.402263 11.141182 9.415829 29 H 11.504522 11.483922 12.514394 11.368579 8.991103 30 H 11.471973 11.292134 12.497703 11.435859 9.142900 21 22 23 24 25 21 H 0.000000 22 C 3.982797 0.000000 23 C 4.943063 1.388915 0.000000 24 H 5.924281 2.139820 1.084771 0.000000 25 H 4.465050 1.083519 2.138071 2.447813 0.000000 26 H 2.341269 3.381594 3.848183 4.932924 4.287140 27 H 4.538320 3.849928 3.376295 4.279545 4.933239 28 H 7.133254 4.042872 2.663120 2.432399 4.714626 29 H 6.570354 4.356116 3.130869 3.291272 5.191929 30 H 6.771226 4.527272 3.351931 3.653124 5.447919 26 27 28 29 30 26 H 0.000000 27 H 2.446504 0.000000 28 H 5.513317 3.754417 0.000000 29 H 5.032621 3.027466 1.762908 0.000000 30 H 4.789224 2.579592 1.767275 1.760403 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.812468 0.040719 -0.001956 2 6 0 -4.305441 0.035289 0.012775 3 6 0 -3.594577 -1.075780 0.472528 4 6 0 -2.207542 -1.097775 0.463673 5 6 0 -1.469592 -0.001808 -0.000847 6 6 0 0.011707 -0.021999 -0.005935 7 6 0 0.719201 -1.196809 -0.304519 8 6 0 2.102221 -1.217277 -0.309366 9 6 0 2.837079 -0.063314 -0.015953 10 6 0 2.139084 1.110557 0.281963 11 6 0 0.751924 1.129863 0.287178 12 1 0 0.235368 2.045410 0.548071 13 1 0 2.675033 2.019850 0.522718 14 6 0 4.331091 -0.136800 -0.034040 15 8 0 4.898537 -1.179865 -0.299124 16 6 0 5.131550 1.111737 0.281803 17 1 0 4.904281 1.476662 1.286994 18 1 0 6.190820 0.873113 0.215611 19 1 0 4.895812 1.916362 -0.419539 20 1 0 2.643429 -2.123724 -0.548840 21 1 0 0.173650 -2.096863 -0.560817 22 6 0 -2.182251 1.112709 -0.455685 23 6 0 -3.571069 1.127807 -0.449205 24 1 0 -4.093562 2.004686 -0.816373 25 1 0 -1.646136 1.970706 -0.843546 26 1 0 -1.689683 -1.967163 0.850817 27 1 0 -4.135986 -1.935820 0.852496 28 1 0 -6.206707 1.055574 -0.074504 29 1 0 -6.199021 -0.524732 -0.855798 30 1 0 -6.221106 -0.417863 0.901220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2346841 0.2020143 0.1886222 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4237750573 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.02D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.45D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000002 0.000002 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459114538 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000015410 0.000012196 -0.000054582 2 6 0.000000787 -0.000019474 -0.000035884 3 6 0.000045699 -0.000012078 -0.000182227 4 6 0.000100446 -0.000117153 0.000130914 5 6 0.000016572 -0.000004265 0.000403569 6 6 0.000000149 -0.000005790 -0.000385380 7 6 0.000003295 0.000172297 -0.000194352 8 6 0.000003009 -0.000009488 0.000218891 9 6 0.000053782 -0.000053578 0.000220999 10 6 0.000000510 0.000001921 0.000201260 11 6 -0.000012322 -0.000169008 -0.000168663 12 1 0.000008835 0.000041726 -0.000002715 13 1 0.000017413 -0.000003348 -0.000042000 14 6 -0.000176943 0.000212588 -0.000190442 15 8 0.000081091 -0.000037419 0.000009387 16 6 0.000020936 -0.000185082 0.000003278 17 1 -0.000045018 0.000046697 0.000020046 18 1 0.000009648 0.000012903 -0.000030555 19 1 0.000051558 0.000011103 -0.000003570 20 1 -0.000011762 0.000003511 -0.000057162 21 1 -0.000006203 -0.000044401 0.000002535 22 6 -0.000113103 0.000150970 0.000108895 23 6 -0.000050255 0.000006806 -0.000168151 24 1 0.000016214 0.000011863 0.000047504 25 1 0.000037680 -0.000035898 0.000022127 26 1 -0.000037057 0.000023148 0.000020387 27 1 -0.000018130 -0.000009435 0.000049235 28 1 0.000026001 0.000009035 0.000021095 29 1 -0.000017533 -0.000041580 0.000012050 30 1 -0.000020709 0.000031235 0.000023511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403569 RMS 0.000101600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398526 RMS 0.000053899 Search for a local minimum. Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.25D-05 DEPred=-1.15D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 1.4270D+00 6.0368D-02 Trust test= 1.08D+00 RLast= 2.01D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00444 0.00632 0.01314 0.01948 0.02569 Eigenvalues --- 0.02676 0.02681 0.02732 0.02738 0.02762 Eigenvalues --- 0.02770 0.02774 0.02786 0.02786 0.02814 Eigenvalues --- 0.02817 0.02823 0.02841 0.02849 0.02856 Eigenvalues --- 0.02859 0.02871 0.03696 0.07063 0.07095 Eigenvalues --- 0.07151 0.07329 0.14978 0.15755 0.15924 Eigenvalues --- 0.15994 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16159 Eigenvalues --- 0.16451 0.21629 0.22002 0.22006 0.22949 Eigenvalues --- 0.23024 0.24003 0.24820 0.24993 0.24997 Eigenvalues --- 0.25000 0.25004 0.26395 0.30058 0.31393 Eigenvalues --- 0.32142 0.32174 0.32185 0.32196 0.32220 Eigenvalues --- 0.32774 0.33212 0.33257 0.33371 0.33686 Eigenvalues --- 0.33724 0.33742 0.33763 0.34975 0.36538 Eigenvalues --- 0.48082 0.49814 0.49834 0.50078 0.50738 Eigenvalues --- 0.54534 0.54963 0.54975 0.56010 0.56448 Eigenvalues --- 0.56726 0.56994 0.58638 0.97563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.61930658D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.43095 -0.72679 -0.69711 -0.00705 Iteration 1 RMS(Cart)= 0.00593193 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84802 -0.00000 0.00001 0.00003 0.00004 2.84806 R2 2.06198 -0.00003 -0.00053 0.00042 -0.00011 2.06187 R3 2.06854 -0.00005 -0.00057 0.00039 -0.00018 2.06836 R4 2.06405 -0.00004 -0.00060 0.00044 -0.00016 2.06389 R5 2.63965 0.00006 -0.00012 0.00020 0.00008 2.63973 R6 2.63637 0.00007 -0.00012 0.00021 0.00009 2.63646 R7 2.62150 0.00015 0.00021 0.00018 0.00039 2.62189 R8 2.05030 -0.00004 -0.00052 0.00037 -0.00014 2.05016 R9 2.64662 0.00003 -0.00074 0.00063 -0.00011 2.64651 R10 2.04745 -0.00002 -0.00015 0.00011 -0.00004 2.04741 R11 2.79952 -0.00040 -0.00072 -0.00041 -0.00113 2.79840 R12 2.64353 0.00004 -0.00078 0.00070 -0.00008 2.64345 R13 2.65228 0.00002 -0.00081 0.00068 -0.00013 2.65214 R14 2.64604 0.00003 -0.00090 0.00077 -0.00013 2.64591 R15 2.61383 0.00018 0.00062 -0.00010 0.00052 2.61435 R16 2.04703 -0.00003 -0.00018 0.00011 -0.00007 2.04697 R17 2.64409 0.00003 -0.00070 0.00060 -0.00010 2.64399 R18 2.04571 -0.00003 -0.00062 0.00051 -0.00011 2.04560 R19 2.64151 0.00003 -0.00088 0.00072 -0.00016 2.64135 R20 2.82689 -0.00019 0.00155 -0.00154 0.00001 2.82690 R21 2.62162 0.00017 0.00067 -0.00014 0.00053 2.62216 R22 2.04581 -0.00003 -0.00059 0.00049 -0.00009 2.04572 R23 2.04678 -0.00003 -0.00013 0.00006 -0.00007 2.04671 R24 2.29914 0.00004 -0.00063 0.00050 -0.00013 2.29901 R25 2.86550 0.00003 -0.00031 0.00038 0.00007 2.86557 R26 2.06597 -0.00005 -0.00076 0.00051 -0.00025 2.06572 R27 2.05570 -0.00003 -0.00024 0.00013 -0.00010 2.05560 R28 2.06567 -0.00004 -0.00057 0.00050 -0.00008 2.06559 R29 2.62467 0.00014 0.00023 0.00014 0.00037 2.62504 R30 2.04755 -0.00002 -0.00013 0.00008 -0.00005 2.04751 R31 2.04992 -0.00004 -0.00051 0.00037 -0.00013 2.04979 A1 1.94474 -0.00001 -0.00016 0.00006 -0.00011 1.94463 A2 1.93787 0.00001 0.00036 -0.00029 0.00007 1.93793 A3 1.94390 -0.00001 -0.00006 -0.00002 -0.00009 1.94381 A4 1.87653 -0.00000 -0.00010 0.00008 -0.00003 1.87651 A5 1.88630 0.00001 -0.00003 0.00013 0.00010 1.88640 A6 1.87130 0.00000 0.00000 0.00007 0.00007 1.87137 A7 2.11176 -0.00000 -0.00011 0.00004 -0.00007 2.11170 A8 2.11800 -0.00000 0.00006 -0.00011 -0.00005 2.11796 A9 2.05330 0.00001 0.00004 0.00007 0.00011 2.05341 A10 2.11688 -0.00000 -0.00003 -0.00001 -0.00004 2.11683 A11 2.08499 0.00004 0.00030 0.00002 0.00033 2.08531 A12 2.08128 -0.00003 -0.00027 -0.00001 -0.00028 2.08100 A13 2.11360 -0.00002 -0.00037 0.00018 -0.00019 2.11342 A14 2.08098 0.00005 0.00041 0.00005 0.00046 2.08144 A15 2.08816 -0.00003 -0.00001 -0.00024 -0.00026 2.08790 A16 2.11452 -0.00001 -0.00040 0.00025 -0.00015 2.11437 A17 2.05202 0.00004 0.00076 -0.00042 0.00035 2.05237 A18 2.11664 -0.00002 -0.00036 0.00017 -0.00019 2.11644 A19 2.11317 -0.00002 -0.00036 0.00015 -0.00021 2.11296 A20 2.11374 -0.00001 -0.00036 0.00022 -0.00013 2.11361 A21 2.05627 0.00003 0.00072 -0.00037 0.00035 2.05662 A22 2.11432 -0.00002 -0.00044 0.00021 -0.00023 2.11409 A23 2.08513 -0.00000 0.00006 -0.00008 -0.00002 2.08511 A24 2.08340 0.00003 0.00041 -0.00014 0.00027 2.08367 A25 2.10854 0.00001 -0.00013 0.00010 -0.00003 2.10851 A26 2.10953 -0.00005 -0.00036 -0.00014 -0.00050 2.10903 A27 2.06507 0.00004 0.00049 0.00004 0.00053 2.06560 A28 2.06580 -0.00001 0.00039 -0.00022 0.00017 2.06597 A29 2.07314 0.00002 -0.00045 0.00035 -0.00011 2.07303 A30 2.14425 -0.00001 0.00007 -0.00013 -0.00006 2.14419 A31 2.10805 0.00001 -0.00013 0.00008 -0.00005 2.10800 A32 2.10080 0.00002 0.00046 -0.00006 0.00041 2.10121 A33 2.07428 -0.00004 -0.00033 -0.00003 -0.00036 2.07392 A34 2.11338 -0.00002 -0.00041 0.00020 -0.00021 2.11318 A35 2.08710 -0.00001 0.00007 -0.00010 -0.00004 2.08706 A36 2.08236 0.00003 0.00037 -0.00011 0.00026 2.08262 A37 2.10662 -0.00001 -0.00023 0.00012 -0.00014 2.10648 A38 2.07629 -0.00002 -0.00112 0.00082 -0.00033 2.07596 A39 2.10027 0.00003 0.00144 -0.00094 0.00047 2.10074 A40 1.93544 0.00008 0.00097 -0.00019 0.00078 1.93621 A41 1.89730 -0.00003 0.00006 -0.00024 -0.00019 1.89712 A42 1.93756 -0.00006 -0.00060 -0.00001 -0.00061 1.93695 A43 1.90878 0.00000 0.00008 0.00016 0.00024 1.90903 A44 1.87484 -0.00001 -0.00007 0.00008 0.00000 1.87485 A45 1.90967 0.00002 -0.00045 0.00023 -0.00022 1.90945 A46 2.11362 -0.00002 -0.00035 0.00019 -0.00017 2.11345 A47 2.08887 -0.00003 0.00002 -0.00028 -0.00025 2.08861 A48 2.08038 0.00005 0.00036 0.00008 0.00044 2.08082 A49 2.11693 -0.00001 -0.00004 -0.00002 -0.00006 2.11687 A50 2.08469 0.00004 0.00038 -0.00004 0.00035 2.08503 A51 2.08155 -0.00003 -0.00034 0.00005 -0.00028 2.08127 D1 2.82148 -0.00000 -0.00109 -0.00092 -0.00202 2.81947 D2 -0.33705 -0.00001 -0.00181 -0.00034 -0.00216 -0.33921 D3 -1.37043 -0.00001 -0.00109 -0.00099 -0.00208 -1.37251 D4 1.75422 -0.00001 -0.00181 -0.00041 -0.00222 1.75200 D5 0.71368 -0.00000 -0.00089 -0.00111 -0.00201 0.71168 D6 -2.44485 -0.00001 -0.00162 -0.00053 -0.00214 -2.44699 D7 3.11867 -0.00000 -0.00044 0.00017 -0.00027 3.11839 D8 -0.03249 -0.00000 -0.00011 -0.00004 -0.00015 -0.03264 D9 -0.00659 -0.00000 0.00025 -0.00039 -0.00014 -0.00673 D10 3.12543 -0.00000 0.00059 -0.00060 -0.00001 3.12542 D11 -3.12271 -0.00000 0.00029 -0.00034 -0.00005 -3.12276 D12 0.01243 0.00000 0.00077 -0.00067 0.00010 0.01254 D13 0.00249 -0.00000 -0.00041 0.00022 -0.00018 0.00230 D14 3.13763 -0.00000 0.00007 -0.00010 -0.00004 3.13760 D15 0.00600 0.00001 0.00014 0.00021 0.00035 0.00635 D16 3.11539 0.00001 0.00095 -0.00005 0.00090 3.11629 D17 -3.12605 0.00000 -0.00019 0.00042 0.00022 -3.12582 D18 -0.01666 0.00001 0.00061 0.00016 0.00077 -0.01589 D19 3.13741 -0.00000 -0.00018 0.00014 -0.00003 3.13738 D20 -0.00106 -0.00000 -0.00038 0.00014 -0.00024 -0.00130 D21 0.02816 -0.00001 -0.00099 0.00040 -0.00060 0.02756 D22 -3.11032 -0.00001 -0.00119 0.00040 -0.00080 -3.11112 D23 0.64462 0.00011 0.00932 0.00070 0.01003 0.65464 D24 -2.49672 0.00011 0.00925 0.00071 0.00996 -2.48675 D25 -2.50020 0.00011 0.00953 0.00070 0.01023 -2.48997 D26 0.64165 0.00011 0.00946 0.00071 0.01017 0.65182 D27 -0.00302 -0.00000 0.00022 -0.00031 -0.00009 -0.00311 D28 -3.11736 -0.00001 -0.00101 0.00006 -0.00095 -3.11831 D29 -3.14150 -0.00001 0.00002 -0.00031 -0.00029 3.14140 D30 0.02735 -0.00002 -0.00121 0.00006 -0.00115 0.02620 D31 -3.14134 -0.00000 0.00002 -0.00022 -0.00021 -3.14154 D32 0.02828 -0.00001 -0.00108 0.00015 -0.00093 0.02735 D33 0.00001 -0.00000 0.00009 -0.00023 -0.00014 -0.00014 D34 -3.11356 -0.00001 -0.00101 0.00014 -0.00087 -3.11443 D35 -3.14131 -0.00000 -0.00009 0.00003 -0.00006 -3.14137 D36 0.02876 -0.00001 -0.00123 0.00044 -0.00078 0.02798 D37 0.00053 -0.00000 -0.00016 0.00004 -0.00012 0.00041 D38 -3.11258 -0.00001 -0.00129 0.00045 -0.00084 -3.11342 D39 -0.00020 0.00000 0.00004 0.00022 0.00025 0.00006 D40 -3.13211 0.00001 -0.00021 0.00047 0.00026 -3.13185 D41 3.11340 0.00001 0.00113 -0.00015 0.00097 3.11438 D42 -0.01851 0.00002 0.00088 0.00010 0.00098 -0.01753 D43 -0.00015 0.00000 -0.00009 -0.00000 -0.00010 -0.00024 D44 3.14144 0.00000 0.00012 -0.00009 0.00003 3.14147 D45 3.13200 -0.00000 0.00014 -0.00025 -0.00010 3.13190 D46 -0.00959 0.00000 0.00036 -0.00034 0.00002 -0.00957 D47 0.00069 -0.00001 0.00002 -0.00019 -0.00017 0.00052 D48 3.13166 -0.00000 0.00051 -0.00049 0.00001 3.13168 D49 -3.14090 -0.00001 -0.00020 -0.00010 -0.00030 -3.14120 D50 -0.00993 -0.00001 0.00028 -0.00040 -0.00011 -0.01004 D51 0.00032 -0.00004 -0.00139 0.00041 -0.00099 -0.00067 D52 3.14041 0.00003 0.00075 0.00024 0.00100 3.14141 D53 -3.14127 -0.00003 -0.00117 0.00031 -0.00086 3.14105 D54 -0.00118 0.00003 0.00098 0.00014 0.00112 -0.00006 D55 -0.00090 0.00001 0.00011 0.00017 0.00028 -0.00062 D56 3.11229 0.00002 0.00123 -0.00024 0.00100 3.11329 D57 -3.13203 0.00000 -0.00038 0.00047 0.00010 -3.13193 D58 -0.01884 0.00001 0.00075 0.00006 0.00081 -0.01803 D59 1.04845 -0.00005 -0.00479 0.00031 -0.00449 1.04397 D60 -3.13574 -0.00002 -0.00406 0.00023 -0.00383 -3.13957 D61 -1.03434 -0.00005 -0.00495 0.00035 -0.00460 -1.03894 D62 -2.09464 0.00002 -0.00264 0.00014 -0.00251 -2.09714 D63 0.00436 0.00005 -0.00191 0.00006 -0.00185 0.00251 D64 2.10576 0.00002 -0.00280 0.00018 -0.00262 2.10314 D65 0.00231 0.00001 0.00018 0.00013 0.00030 0.00261 D66 -3.13284 0.00000 -0.00030 0.00045 0.00015 -3.13269 D67 3.11678 0.00002 0.00140 -0.00025 0.00115 3.11793 D68 -0.01838 0.00001 0.00092 0.00008 0.00100 -0.01738 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.024234 0.001800 NO RMS Displacement 0.005932 0.001200 NO Predicted change in Energy=-2.592883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023162 -0.030575 -0.133335 2 6 0 0.010255 -0.015472 1.373664 3 6 0 1.201431 -0.023184 2.103272 4 6 0 1.197191 0.018129 3.490095 5 6 0 -0.004120 0.061499 4.208632 6 6 0 -0.010160 0.100281 5.688961 7 6 0 0.955316 0.831416 6.398173 8 6 0 0.950967 0.868522 7.781124 9 6 0 -0.019261 0.175819 8.513529 10 6 0 -0.984088 -0.554279 7.813704 11 6 0 -0.978750 -0.591185 6.426620 12 1 0 -1.721420 -1.185736 5.908938 13 1 0 -1.744445 -1.109795 8.347717 14 6 0 0.018884 0.247228 10.007270 15 8 0 0.877453 0.894652 10.576285 16 6 0 -1.030972 -0.501871 10.804830 17 1 0 -0.990132 -1.573796 10.594474 18 1 0 -0.849090 -0.334748 11.864191 19 1 0 -2.036239 -0.156452 10.550058 20 1 0 1.692525 1.441257 8.323192 21 1 0 1.701759 1.396795 5.853647 22 6 0 -1.196693 0.063217 3.477501 23 6 0 -1.186865 0.026994 2.088898 24 1 0 -2.129182 0.037830 1.551781 25 1 0 -2.145112 0.118059 3.998515 26 1 0 2.139618 -0.013204 4.023668 27 1 0 2.149228 -0.071114 1.577545 28 1 0 -0.940841 -0.344090 -0.536936 29 1 0 0.240314 0.964424 -0.534355 30 1 0 0.788331 -0.708322 -0.518038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507130 0.000000 3 C 2.528001 1.396886 0.000000 4 C 3.809195 2.426773 1.387444 0.000000 5 C 4.343029 2.836049 2.427563 1.400473 0.000000 6 C 5.823861 4.316897 3.786866 2.509872 1.480849 7 C 6.653761 5.182282 4.386010 3.029332 2.511450 8 C 8.019218 6.536201 5.752901 4.381406 3.784994 9 C 8.649431 7.142488 6.528482 5.171026 4.306441 10 C 8.027718 6.538589 6.137392 4.876395 3.786300 11 C 6.659664 5.180920 4.875156 3.705288 2.509058 12 H 6.394297 4.993689 4.937376 3.977233 2.719514 13 H 8.730258 7.274196 6.989421 5.789813 4.640333 14 C 10.144411 8.637606 7.996544 6.626799 5.801657 15 O 10.783405 9.288089 8.528735 7.147350 6.482154 16 C 10.998944 9.500927 8.996103 7.664232 6.699376 17 H 10.885503 9.404918 8.905495 7.602026 6.665237 18 H 12.033037 10.530506 9.978839 8.627703 7.712235 19 H 10.880803 9.402883 9.047014 7.767150 6.662634 20 H 8.744480 7.297125 6.408835 5.062556 4.659608 21 H 6.379579 4.992588 4.041284 2.782389 2.720131 22 C 3.812477 2.426735 2.765315 2.394341 1.398851 23 C 2.530968 1.395155 2.388867 2.765349 2.427622 24 H 2.734388 2.147500 3.376515 3.849962 3.402250 25 H 4.668585 3.399011 3.848538 3.382228 2.152021 26 H 4.664800 3.399517 2.137338 1.083443 2.152999 27 H 2.729270 2.149389 1.084899 2.138267 3.402515 28 H 1.091094 2.159390 3.415115 4.573769 4.854107 29 H 1.094530 2.157234 2.975936 4.243499 4.834351 30 H 1.092163 2.159625 2.740681 4.093901 4.854071 6 7 8 9 10 6 C 0.000000 7 C 1.403455 0.000000 8 C 2.427160 1.383456 0.000000 9 C 2.825593 2.419574 1.399142 0.000000 10 C 2.427245 2.772213 2.402054 1.397744 0.000000 11 C 1.400154 2.401086 2.772947 2.421591 1.387585 12 H 2.151892 3.387207 3.855737 3.396332 2.137879 13 H 3.397207 3.854574 3.391168 2.157906 1.082549 14 C 4.320906 3.774091 2.492090 1.495933 2.541672 15 O 5.030390 4.179316 2.796250 2.361309 3.632711 16 C 5.251358 5.014142 3.866376 2.594780 2.991952 17 H 5.275125 5.213325 4.200920 2.886880 2.961779 18 H 6.247121 5.873089 4.621634 3.489445 4.058677 19 H 5.272682 5.211856 4.200116 2.885491 2.958533 20 H 3.411236 2.149671 1.082484 2.137235 3.377277 21 H 2.153773 1.083207 2.134930 3.395241 3.855163 22 C 2.509937 3.708314 4.876692 5.173065 4.385106 23 C 3.788200 4.879127 6.138398 6.531564 5.757812 24 H 4.648700 5.799260 6.998720 7.275764 6.393240 25 H 2.723223 3.984958 4.945405 4.990784 4.044216 26 H 2.721695 2.784641 4.038416 4.985513 4.941121 27 H 4.647157 5.047617 6.387733 7.271258 6.995770 28 H 6.310738 7.285119 8.616233 9.112108 8.353396 29 H 6.288016 6.970571 8.346341 9.085895 8.572964 30 H 6.310171 7.087499 8.449199 9.110604 8.519573 11 12 13 14 15 11 C 0.000000 12 H 1.083072 0.000000 13 H 2.132103 2.440070 0.000000 14 C 3.810415 4.677431 2.775781 0.000000 15 O 4.782564 5.732912 3.982295 1.216584 0.000000 16 C 4.379432 4.991407 2.629832 1.516394 2.375836 17 H 4.282133 4.758110 2.414994 2.163112 3.095391 18 H 5.445158 6.078665 3.710518 2.130782 2.480136 19 H 4.279021 4.764297 2.417501 2.163587 3.097598 20 H 3.855323 4.938090 4.280331 2.657611 2.457549 21 H 3.386073 4.288435 4.937581 4.626678 4.820263 22 C 3.028703 2.783362 5.039344 6.644499 7.442183 23 C 4.386489 4.043411 6.385609 8.012674 8.777812 24 H 5.048090 4.544030 6.902885 8.726588 9.550690 25 H 2.785520 2.351407 4.536929 6.387856 7.280526 26 H 3.979002 4.453840 5.914885 6.353647 6.734542 27 H 5.793811 5.914834 7.878755 8.700573 9.139334 28 H 6.968041 6.547287 8.953722 10.604292 11.328917 29 H 7.236105 7.070192 9.334499 10.568314 11.129112 30 H 7.166907 6.916126 9.229179 10.596566 11.209882 16 17 18 19 20 16 C 0.000000 17 H 1.093134 0.000000 18 H 1.087776 1.779695 0.000000 19 H 1.093062 1.762151 1.779904 0.000000 20 H 4.165538 4.630974 4.706662 4.627666 0.000000 21 H 5.965481 6.208553 6.755124 6.200119 2.469963 22 C 7.350954 7.305735 8.403318 7.125598 5.807521 23 C 8.733354 8.657139 9.787814 8.505664 7.011238 24 H 9.333609 9.255542 10.398233 9.000854 7.901080 25 H 6.924705 6.906737 7.984583 6.558195 5.931370 26 H 7.501706 7.443539 8.396997 7.749327 4.560840 27 H 9.769442 9.665332 10.717951 9.901081 6.928174 28 H 11.343221 11.199236 12.401469 11.142555 9.414029 29 H 11.504056 11.480740 12.513936 11.371160 8.988461 30 H 11.469952 11.287156 12.495610 11.436149 9.143610 21 22 23 24 25 21 H 0.000000 22 C 3.978130 0.000000 23 C 4.939012 1.389111 0.000000 24 H 5.918526 2.139762 1.084700 0.000000 25 H 4.458149 1.083495 2.138497 2.448101 0.000000 26 H 2.351306 3.381583 3.848433 4.933101 4.286813 27 H 4.543131 3.850073 3.376481 4.279874 4.933380 28 H 7.131168 4.043150 2.663312 2.433260 4.715311 29 H 6.567293 4.355704 3.130027 3.290144 5.191676 30 H 6.772314 4.527684 3.352343 3.654145 5.448600 26 27 28 29 30 26 H 0.000000 27 H 2.446827 0.000000 28 H 5.513422 3.754207 0.000000 29 H 5.033755 3.029260 1.762765 0.000000 30 H 4.789181 2.578670 1.767218 1.760303 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.812029 0.040443 -0.001884 2 6 0 -4.304980 0.035275 0.012883 3 6 0 -3.594053 -1.072667 0.480149 4 6 0 -2.206813 -1.094730 0.471152 5 6 0 -1.469205 -0.001743 -0.000694 6 6 0 0.011497 -0.021907 -0.005930 7 6 0 0.718686 -1.195757 -0.308659 8 6 0 2.101982 -1.216122 -0.313880 9 6 0 2.836769 -0.063206 -0.016444 10 6 0 2.138974 1.109584 0.285775 11 6 0 0.751534 1.128987 0.291087 12 1 0 0.234828 2.043716 0.554395 13 1 0 2.674639 2.018135 0.529720 14 6 0 4.330781 -0.136635 -0.035186 15 8 0 4.897965 -1.179007 -0.303215 16 6 0 5.130925 1.110695 0.286352 17 1 0 4.900882 1.474081 1.291326 18 1 0 6.190172 0.871529 0.222693 19 1 0 4.897863 1.916596 -0.414355 20 1 0 2.642696 -2.121871 -0.556820 21 1 0 0.172901 -2.094995 -0.567174 22 6 0 -2.181739 1.109740 -0.462953 23 6 0 -3.570755 1.124735 -0.456636 24 1 0 -4.093020 1.999135 -0.829781 25 1 0 -1.645289 1.965311 -0.855613 26 1 0 -1.688458 -1.961562 0.863275 27 1 0 -4.135082 -1.930200 0.866060 28 1 0 -6.206265 1.054880 -0.079228 29 1 0 -6.198537 -0.528970 -0.852987 30 1 0 -6.220493 -0.413887 0.903413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2344431 0.2020088 0.1887070 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4533195475 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.49D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000300 0.000001 -0.000000 Ang= 0.03 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) = -655.459118816 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 -0.000004479 -0.000008156 0.000006642 2 6 0.000013887 0.000000313 -0.000004007 3 6 -0.000003688 -0.000002075 0.000008395 4 6 0.000042004 -0.000052032 -0.000036763 5 6 0.000010939 0.000002238 0.000076018 6 6 -0.000000042 -0.000000537 -0.000090472 7 6 0.000007127 0.000066235 0.000075000 8 6 0.000034660 0.000013425 -0.000090670 9 6 0.000027735 0.000037498 0.000247809 10 6 -0.000047974 -0.000021077 -0.000097349 11 6 -0.000015645 -0.000067770 0.000081768 12 1 0.000000076 0.000003338 -0.000024930 13 1 0.000007982 0.000000576 0.000006967 14 6 -0.000051702 -0.000110022 -0.000285742 15 8 0.000030923 0.000061197 0.000103446 16 6 0.000012697 0.000008361 0.000051086 17 1 0.000000477 0.000003994 -0.000009208 18 1 0.000003904 0.000005694 0.000017061 19 1 -0.000003080 0.000008332 -0.000005101 20 1 -0.000007007 -0.000000489 0.000008952 21 1 0.000000554 -0.000007247 -0.000020840 22 6 -0.000054485 0.000050735 -0.000055170 23 6 -0.000004506 0.000003275 0.000021124 24 1 -0.000004775 0.000005278 -0.000008603 25 1 0.000003665 -0.000004522 0.000021875 26 1 -0.000003054 0.000002942 0.000018829 27 1 0.000004514 -0.000007463 -0.000006831 28 1 -0.000006259 -0.000006496 -0.000003409 29 1 -0.000003968 0.000013859 -0.000003688 30 1 0.000009521 0.000000594 -0.000002188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285742 RMS 0.000053179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129700 RMS 0.000023630 Search for a local minimum. Step number 8 out of a maximum of 160 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 2 3 4 5 6 7 8 DE= -4.28D-06 DEPred=-2.59D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.4270D+00 6.9202D-02 Trust test= 1.65D+00 RLast= 2.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00399 0.00586 0.00888 0.01948 0.02566 Eigenvalues --- 0.02675 0.02681 0.02731 0.02737 0.02765 Eigenvalues --- 0.02770 0.02774 0.02785 0.02786 0.02813 Eigenvalues --- 0.02821 0.02824 0.02841 0.02850 0.02856 Eigenvalues --- 0.02859 0.02871 0.03818 0.07065 0.07095 Eigenvalues --- 0.07152 0.07353 0.14991 0.15472 0.15972 Eigenvalues --- 0.15994 0.15995 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16024 0.16190 Eigenvalues --- 0.16539 0.21945 0.22001 0.22035 0.22854 Eigenvalues --- 0.23017 0.23976 0.24832 0.24996 0.25000 Eigenvalues --- 0.25002 0.25051 0.26644 0.30091 0.31390 Eigenvalues --- 0.32150 0.32175 0.32188 0.32200 0.32244 Eigenvalues --- 0.32802 0.33213 0.33257 0.33367 0.33646 Eigenvalues --- 0.33722 0.33742 0.33763 0.35462 0.36377 Eigenvalues --- 0.49815 0.49836 0.50017 0.50536 0.52642 Eigenvalues --- 0.54962 0.54967 0.55965 0.56429 0.56693 Eigenvalues --- 0.56991 0.58228 0.58595 0.98677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.62395697D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75367 -0.94600 0.15562 0.03602 0.00070 Iteration 1 RMS(Cart)= 0.00408896 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84806 0.00000 0.00004 0.00000 0.00004 2.84810 R2 2.06187 0.00001 -0.00003 0.00001 -0.00002 2.06185 R3 2.06836 0.00001 -0.00007 0.00007 -0.00000 2.06836 R4 2.06389 0.00001 -0.00006 0.00002 -0.00004 2.06385 R5 2.63973 0.00001 0.00006 -0.00005 0.00001 2.63974 R6 2.63646 0.00002 0.00006 -0.00002 0.00004 2.63650 R7 2.62189 0.00000 0.00026 -0.00017 0.00009 2.62198 R8 2.05016 0.00001 -0.00005 0.00003 -0.00003 2.05014 R9 2.64651 0.00004 -0.00006 0.00004 -0.00002 2.64649 R10 2.04741 0.00001 -0.00001 0.00004 0.00004 2.04745 R11 2.79840 -0.00003 -0.00063 0.00026 -0.00037 2.79803 R12 2.64345 0.00005 -0.00004 0.00005 0.00001 2.64346 R13 2.65214 0.00005 -0.00007 0.00006 -0.00001 2.65213 R14 2.64591 0.00004 -0.00007 0.00004 -0.00002 2.64589 R15 2.61435 -0.00002 0.00033 -0.00024 0.00009 2.61444 R16 2.04697 0.00001 -0.00002 0.00005 0.00003 2.04700 R17 2.64399 0.00006 -0.00005 0.00010 0.00005 2.64405 R18 2.04560 -0.00000 -0.00002 -0.00004 -0.00006 2.04554 R19 2.64135 0.00008 -0.00009 0.00016 0.00007 2.64142 R20 2.82690 -0.00013 0.00014 -0.00026 -0.00012 2.82678 R21 2.62216 -0.00003 0.00034 -0.00025 0.00009 2.62225 R22 2.04572 -0.00000 -0.00001 -0.00004 -0.00005 2.04567 R23 2.04671 0.00001 -0.00003 0.00007 0.00004 2.04675 R24 2.29901 0.00010 -0.00011 0.00015 0.00004 2.29905 R25 2.86557 0.00001 0.00004 -0.00001 0.00003 2.86560 R26 2.06572 -0.00000 -0.00012 0.00003 -0.00009 2.06563 R27 2.05560 0.00002 -0.00005 0.00006 0.00001 2.05561 R28 2.06559 0.00001 0.00001 -0.00001 0.00001 2.06560 R29 2.62504 -0.00001 0.00025 -0.00018 0.00007 2.62511 R30 2.04751 0.00001 -0.00001 0.00005 0.00004 2.04755 R31 2.04979 0.00001 -0.00005 0.00003 -0.00002 2.04976 A1 1.94463 0.00000 -0.00006 0.00005 -0.00001 1.94461 A2 1.93793 -0.00000 0.00001 -0.00001 -0.00000 1.93793 A3 1.94381 0.00000 -0.00005 0.00004 -0.00001 1.94380 A4 1.87651 -0.00000 -0.00001 -0.00002 -0.00003 1.87647 A5 1.88640 0.00000 0.00006 -0.00003 0.00003 1.88643 A6 1.87137 0.00000 0.00005 -0.00003 0.00003 1.87140 A7 2.11170 -0.00000 -0.00005 0.00002 -0.00003 2.11167 A8 2.11796 -0.00001 -0.00005 -0.00004 -0.00008 2.11787 A9 2.05341 0.00001 0.00009 0.00001 0.00011 2.05352 A10 2.11683 -0.00000 -0.00004 0.00001 -0.00003 2.11680 A11 2.08531 -0.00000 0.00019 -0.00014 0.00005 2.08536 A12 2.08100 0.00000 -0.00016 0.00014 -0.00002 2.08098 A13 2.11342 -0.00001 -0.00013 -0.00001 -0.00013 2.11328 A14 2.08144 0.00002 0.00032 0.00003 0.00035 2.08179 A15 2.08790 -0.00001 -0.00018 -0.00003 -0.00021 2.08769 A16 2.11437 0.00000 -0.00011 0.00001 -0.00009 2.11427 A17 2.05237 0.00000 0.00024 -0.00001 0.00023 2.05259 A18 2.11644 -0.00001 -0.00013 -0.00000 -0.00013 2.11631 A19 2.11296 0.00000 -0.00015 0.00005 -0.00010 2.11286 A20 2.11361 -0.00000 -0.00010 0.00001 -0.00009 2.11352 A21 2.05662 0.00000 0.00025 -0.00006 0.00019 2.05680 A22 2.11409 0.00000 -0.00016 0.00006 -0.00010 2.11399 A23 2.08511 -0.00002 -0.00003 -0.00017 -0.00020 2.08491 A24 2.08367 0.00002 0.00020 0.00011 0.00031 2.08397 A25 2.10851 0.00001 -0.00004 0.00005 0.00001 2.10852 A26 2.10903 0.00001 -0.00029 0.00024 -0.00005 2.10898 A27 2.06560 -0.00002 0.00034 -0.00029 0.00004 2.06565 A28 2.06597 -0.00003 0.00016 -0.00016 0.00000 2.06597 A29 2.07303 0.00003 -0.00011 0.00015 0.00004 2.07307 A30 2.14419 -0.00000 -0.00005 0.00001 -0.00004 2.14415 A31 2.10800 0.00002 -0.00006 0.00010 0.00004 2.10804 A32 2.10121 -0.00002 0.00027 -0.00026 0.00001 2.10123 A33 2.07392 0.00000 -0.00021 0.00016 -0.00005 2.07387 A34 2.11318 -0.00000 -0.00014 0.00001 -0.00013 2.11304 A35 2.08706 -0.00002 -0.00003 -0.00016 -0.00020 2.08686 A36 2.08262 0.00003 0.00018 0.00015 0.00034 2.08295 A37 2.10648 0.00005 -0.00011 0.00024 0.00014 2.10662 A38 2.07596 0.00006 -0.00021 0.00031 0.00010 2.07606 A39 2.10074 -0.00010 0.00031 -0.00055 -0.00024 2.10051 A40 1.93621 -0.00001 0.00044 -0.00016 0.00028 1.93649 A41 1.89712 0.00000 -0.00009 0.00008 -0.00001 1.89711 A42 1.93695 -0.00001 -0.00039 0.00002 -0.00037 1.93658 A43 1.90903 0.00001 0.00018 -0.00000 0.00018 1.90920 A44 1.87485 0.00001 0.00001 -0.00000 0.00001 1.87486 A45 1.90945 0.00000 -0.00015 0.00006 -0.00008 1.90937 A46 2.11345 -0.00001 -0.00011 -0.00002 -0.00014 2.11331 A47 2.08861 -0.00002 -0.00018 -0.00005 -0.00022 2.08839 A48 2.08082 0.00003 0.00030 0.00007 0.00037 2.08119 A49 2.11687 0.00000 -0.00005 0.00002 -0.00003 2.11684 A50 2.08503 -0.00001 0.00021 -0.00016 0.00005 2.08509 A51 2.08127 0.00000 -0.00016 0.00013 -0.00002 2.08125 D1 2.81947 -0.00000 -0.00144 -0.00076 -0.00220 2.81727 D2 -0.33921 -0.00000 -0.00149 -0.00080 -0.00229 -0.34149 D3 -1.37251 -0.00001 -0.00149 -0.00076 -0.00225 -1.37476 D4 1.75200 -0.00001 -0.00154 -0.00080 -0.00234 1.74967 D5 0.71168 -0.00001 -0.00145 -0.00077 -0.00222 0.70945 D6 -2.44699 -0.00001 -0.00150 -0.00081 -0.00231 -2.44931 D7 3.11839 -0.00000 -0.00016 -0.00002 -0.00018 3.11821 D8 -0.03264 -0.00000 -0.00009 -0.00010 -0.00019 -0.03283 D9 -0.00673 -0.00000 -0.00012 0.00002 -0.00010 -0.00683 D10 3.12542 -0.00000 -0.00004 -0.00006 -0.00011 3.12531 D11 -3.12276 0.00000 -0.00005 0.00010 0.00005 -3.12271 D12 0.01254 -0.00000 0.00003 0.00000 0.00003 0.01256 D13 0.00230 0.00000 -0.00010 0.00006 -0.00004 0.00226 D14 3.13760 -0.00000 -0.00002 -0.00004 -0.00006 3.13754 D15 0.00635 0.00000 0.00024 -0.00009 0.00014 0.00649 D16 3.11629 0.00000 0.00060 -0.00016 0.00044 3.11672 D17 -3.12582 0.00000 0.00016 -0.00001 0.00015 -3.12567 D18 -0.01589 0.00000 0.00052 -0.00008 0.00045 -0.01544 D19 3.13738 0.00000 -0.00002 0.00003 0.00000 3.13738 D20 -0.00130 0.00000 -0.00014 0.00009 -0.00005 -0.00135 D21 0.02756 -0.00000 -0.00039 0.00009 -0.00030 0.02726 D22 -3.11112 -0.00000 -0.00051 0.00015 -0.00036 -3.11148 D23 0.65464 0.00005 0.00704 -0.00001 0.00703 0.66167 D24 -2.48675 0.00005 0.00701 -0.00001 0.00700 -2.47976 D25 -2.48997 0.00005 0.00715 -0.00007 0.00708 -2.48289 D26 0.65182 0.00005 0.00712 -0.00007 0.00705 0.65887 D27 -0.00311 -0.00000 -0.00008 -0.00001 -0.00008 -0.00319 D28 -3.11831 -0.00000 -0.00062 0.00014 -0.00047 -3.11879 D29 3.14140 -0.00000 -0.00019 0.00005 -0.00014 3.14126 D30 0.02620 -0.00000 -0.00073 0.00020 -0.00053 0.02567 D31 -3.14154 -0.00000 -0.00013 0.00002 -0.00011 3.14154 D32 0.02735 -0.00000 -0.00058 0.00015 -0.00043 0.02692 D33 -0.00014 -0.00000 -0.00010 0.00002 -0.00008 -0.00022 D34 -3.11443 -0.00000 -0.00055 0.00015 -0.00040 -3.11483 D35 -3.14137 0.00000 -0.00005 0.00001 -0.00003 -3.14140 D36 0.02798 -0.00000 -0.00050 0.00016 -0.00034 0.02764 D37 0.00041 -0.00000 -0.00008 0.00001 -0.00006 0.00035 D38 -3.11342 -0.00000 -0.00053 0.00016 -0.00037 -3.11380 D39 0.00006 0.00000 0.00019 -0.00004 0.00015 0.00021 D40 -3.13185 0.00000 0.00018 0.00001 0.00018 -3.13166 D41 3.11438 0.00000 0.00064 -0.00018 0.00046 3.11484 D42 -0.01753 0.00000 0.00063 -0.00013 0.00049 -0.01704 D43 -0.00024 -0.00000 -0.00010 0.00003 -0.00008 -0.00032 D44 3.14147 -0.00000 -0.00003 0.00006 0.00003 3.14150 D45 3.13190 -0.00000 -0.00009 -0.00002 -0.00011 3.13179 D46 -0.00957 -0.00000 -0.00002 0.00001 -0.00000 -0.00958 D47 0.00052 -0.00000 -0.00007 0.00001 -0.00006 0.00046 D48 3.13168 -0.00000 0.00002 -0.00006 -0.00005 3.13163 D49 -3.14120 -0.00000 -0.00015 -0.00002 -0.00018 -3.14138 D50 -0.01004 -0.00000 -0.00006 -0.00009 -0.00016 -0.01020 D51 -0.00067 0.00001 0.00008 0.00030 0.00039 -0.00028 D52 3.14141 -0.00000 -0.00000 0.00019 0.00018 3.14159 D53 3.14105 0.00001 0.00016 0.00034 0.00050 3.14155 D54 -0.00006 -0.00000 0.00008 0.00022 0.00030 0.00024 D55 -0.00062 0.00000 0.00016 -0.00003 0.00014 -0.00048 D56 3.11329 0.00000 0.00062 -0.00018 0.00044 3.11372 D57 -3.13193 0.00000 0.00008 0.00004 0.00012 -3.13181 D58 -0.01803 0.00000 0.00053 -0.00011 0.00042 -0.01761 D59 1.04397 0.00000 -0.00234 0.00021 -0.00213 1.04183 D60 -3.13957 0.00001 -0.00191 0.00016 -0.00175 -3.14131 D61 -1.03894 0.00001 -0.00239 0.00030 -0.00208 -1.04102 D62 -2.09714 -0.00001 -0.00243 0.00009 -0.00234 -2.09948 D63 0.00251 -0.00001 -0.00200 0.00005 -0.00195 0.00056 D64 2.10314 -0.00001 -0.00247 0.00019 -0.00229 2.10085 D65 0.00261 0.00000 0.00020 -0.00007 0.00013 0.00274 D66 -3.13269 0.00000 0.00012 0.00003 0.00015 -3.13255 D67 3.11793 0.00000 0.00073 -0.00022 0.00051 3.11844 D68 -0.01738 0.00000 0.00065 -0.00012 0.00053 -0.01685 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.017007 0.001800 NO RMS Displacement 0.004089 0.001200 NO Predicted change in Energy=-8.033710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023483 -0.030862 -0.133119 2 6 0 0.010379 -0.015717 1.373900 3 6 0 1.201414 -0.028209 2.103684 4 6 0 1.197101 0.013327 3.490549 5 6 0 -0.004239 0.061557 4.208707 6 6 0 -0.010436 0.100584 5.688835 7 6 0 0.952829 0.834842 6.397817 8 6 0 0.948250 0.872288 7.780805 9 6 0 -0.019856 0.176696 8.513333 10 6 0 -0.982399 -0.556573 7.813608 11 6 0 -0.976984 -0.593721 6.426483 12 1 0 -1.717919 -1.190293 5.908593 13 1 0 -1.740997 -1.114377 8.347684 14 6 0 0.017881 0.248607 10.006997 15 8 0 0.874028 0.899197 10.576094 16 6 0 -1.029487 -0.503774 10.804770 17 1 0 -0.986698 -1.575362 10.593330 18 1 0 -0.847119 -0.337148 11.864133 19 1 0 -2.035634 -0.160078 10.551127 20 1 0 1.687931 1.447528 8.322723 21 1 0 1.697676 1.401998 5.852923 22 6 0 -1.196742 0.067957 3.477477 23 6 0 -1.186753 0.031646 2.088841 24 1 0 -2.128900 0.046317 1.551540 25 1 0 -2.144893 0.126197 3.998652 26 1 0 2.139151 -0.021361 4.024619 27 1 0 2.149096 -0.080114 1.578156 28 1 0 -0.941024 -0.342635 -0.536841 29 1 0 0.242442 0.963747 -0.534116 30 1 0 0.787486 -0.709966 -0.517683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507152 0.000000 3 C 2.528006 1.396891 0.000000 4 C 3.809239 2.426799 1.387494 0.000000 5 C 4.342898 2.835897 2.427505 1.400463 0.000000 6 C 5.823537 4.316552 3.786619 2.509627 1.480656 7 C 6.653289 5.181834 4.387053 3.030968 2.511205 8 C 8.018794 6.535792 5.753668 4.382469 3.784759 9 C 8.649051 7.142089 6.528177 5.170690 4.306194 10 C 8.027368 6.538194 6.136078 4.874818 3.786053 11 C 6.659288 5.180498 4.873584 3.703358 2.508815 12 H 6.393671 4.993003 4.934600 3.974038 2.719088 13 H 8.729915 7.273791 6.987495 5.787565 4.640074 14 C 10.143967 8.637145 7.996233 6.626463 5.801348 15 O 10.783119 9.287805 8.529302 7.148013 6.482022 16 C 10.998627 9.500569 8.995109 7.663088 6.699162 17 H 10.884055 9.403433 8.902563 7.598843 6.663944 18 H 12.032697 10.530128 9.977891 8.626621 7.712001 19 H 10.881625 9.403642 9.047384 7.767394 6.663481 20 H 8.743985 7.296671 6.410222 5.064361 4.659343 21 H 6.378769 4.991846 4.043335 2.785640 2.719695 22 C 3.812494 2.426763 2.765449 2.394502 1.398858 23 C 2.530945 1.395174 2.388964 2.765481 2.427564 24 H 2.734371 2.147539 3.376598 3.850082 3.402199 25 H 4.668838 3.399215 3.848703 3.382282 2.151907 26 H 4.665075 3.399708 2.137614 1.083463 2.152878 27 H 2.729307 2.149413 1.084885 2.138287 3.402458 28 H 1.091085 2.159393 3.414861 4.573637 4.853985 29 H 1.094527 2.157251 2.976843 4.244125 4.834167 30 H 1.092142 2.159621 2.740017 4.093514 4.853951 6 7 8 9 10 6 C 0.000000 7 C 1.403449 0.000000 8 C 2.427126 1.383502 0.000000 9 C 2.825539 2.419644 1.399169 0.000000 10 C 2.427185 2.772293 2.402109 1.397780 0.000000 11 C 1.400142 2.401207 2.773066 2.421690 1.387634 12 H 2.151779 3.387242 3.855888 3.396579 2.138147 13 H 3.397124 3.854625 3.391200 2.157924 1.082521 14 C 4.320790 3.774119 2.492086 1.495870 2.541619 15 O 5.030442 4.179515 2.796404 2.361359 3.632756 16 C 5.251333 5.014250 3.866439 2.594817 2.991998 17 H 5.274083 5.212790 4.200633 2.886327 2.960541 18 H 6.247075 5.873158 4.621650 3.489450 4.058719 19 H 5.273637 5.212557 4.200479 2.886067 2.959817 20 H 3.411169 2.149656 1.082453 2.137260 3.377319 21 H 2.153659 1.083223 2.135173 3.395447 3.855268 22 C 2.509680 3.706367 4.875097 5.172691 4.386117 23 C 3.787933 4.877521 6.137049 6.531216 5.758535 24 H 4.648446 5.797002 6.996772 7.275413 6.394642 25 H 2.722734 3.981715 4.942556 4.990058 4.046166 26 H 2.721252 2.787923 4.040518 4.984886 4.938317 27 H 4.646926 5.049489 6.389206 7.270969 6.993865 28 H 6.310427 7.284409 8.615604 9.111746 8.353292 29 H 6.287617 6.969431 8.345324 9.085405 8.572988 30 H 6.309877 7.087871 8.449513 9.110281 8.518594 11 12 13 14 15 11 C 0.000000 12 H 1.083094 0.000000 13 H 2.132091 2.440382 0.000000 14 C 3.810427 4.677644 2.775733 0.000000 15 O 4.782711 5.733212 3.982291 1.216604 0.000000 16 C 4.379525 4.991773 2.629896 1.516410 2.375708 17 H 4.280927 4.757071 2.413379 2.163292 3.096134 18 H 5.445249 6.079030 3.710595 2.130795 2.479907 19 H 4.280359 4.766068 2.419226 2.163336 3.096582 20 H 3.855411 4.938212 4.280365 2.657678 2.457800 21 H 3.386100 4.288281 4.937656 4.626916 4.820742 22 C 3.030305 2.786601 5.041136 6.643988 7.441062 23 C 4.387507 4.045463 6.386992 8.012203 8.776840 24 H 5.049914 4.547749 6.905452 8.726073 9.549218 25 H 2.788665 2.358670 4.540511 6.386923 7.278334 26 H 3.975782 4.448904 5.910933 6.353071 6.735710 27 H 5.791584 5.910921 7.875852 8.700316 9.140445 28 H 6.967942 6.547191 8.953789 10.603848 11.328455 29 H 7.236204 7.070460 9.334828 10.567730 11.128335 30 H 7.165773 6.914101 9.227758 10.596228 11.210209 16 17 18 19 20 16 C 0.000000 17 H 1.093087 0.000000 18 H 1.087784 1.779775 0.000000 19 H 1.093066 1.762123 1.779862 0.000000 20 H 4.165632 4.631108 4.706711 4.627646 0.000000 21 H 5.965750 6.208221 6.755387 6.200871 2.470239 22 C 7.351467 7.306161 8.403711 7.126869 5.805253 23 C 8.733774 8.657300 9.788140 8.506917 7.009266 24 H 9.334537 9.256806 10.399019 9.002437 7.898134 25 H 6.925621 6.908437 7.985280 6.559635 5.927397 26 H 7.499562 7.438671 8.394969 7.748766 4.564530 27 H 9.767972 9.661385 10.716562 9.901140 6.930769 28 H 11.343100 11.198322 12.401331 11.143363 9.413180 29 H 11.503989 11.479457 12.513835 11.372564 8.987051 30 H 11.469169 11.285002 12.494811 11.436386 9.144308 21 22 23 24 25 21 H 0.000000 22 C 3.974929 0.000000 23 C 4.936203 1.389146 0.000000 24 H 5.914596 2.139771 1.084688 0.000000 25 H 4.453237 1.083515 2.138773 2.448468 0.000000 26 H 2.358717 3.381646 3.848596 4.933251 4.286663 27 H 4.546875 3.850192 3.376564 4.279947 4.933529 28 H 7.129906 4.043356 2.663584 2.433859 4.715910 29 H 6.565366 4.355063 3.129108 3.288602 5.191035 30 H 6.772994 4.528093 3.352847 3.654991 5.449339 26 27 28 29 30 26 H 0.000000 27 H 2.447189 0.000000 28 H 5.513403 3.753794 0.000000 29 H 5.034880 3.030952 1.762735 0.000000 30 H 4.788913 2.577447 1.767214 1.760301 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811809 0.040334 -0.002030 2 6 0 -4.304739 0.035286 0.012881 3 6 0 -3.593841 -1.070449 0.485403 4 6 0 -2.206553 -1.092588 0.476420 5 6 0 -1.469115 -0.001735 -0.000573 6 6 0 0.011394 -0.021902 -0.005838 7 6 0 0.718449 -1.195098 -0.311378 8 6 0 2.101791 -1.215432 -0.316755 9 6 0 2.836610 -0.063232 -0.016505 10 6 0 2.138816 1.108854 0.288597 11 6 0 0.751330 1.128333 0.293915 12 1 0 0.234343 2.042406 0.559033 13 1 0 2.674470 2.016772 0.534793 14 6 0 4.330561 -0.136539 -0.035566 15 8 0 4.897926 -1.178050 -0.306632 16 6 0 5.130814 1.109896 0.289235 17 1 0 4.899510 1.472047 1.294314 18 1 0 6.190048 0.870381 0.226557 19 1 0 4.899010 1.916780 -0.410763 20 1 0 2.642435 -2.120559 -0.562016 21 1 0 0.172361 -2.093671 -0.571625 22 6 0 -2.181547 1.107649 -0.468025 23 6 0 -3.570599 1.122584 -0.461809 24 1 0 -4.092887 1.995161 -0.839133 25 1 0 -1.644781 1.961413 -0.864224 26 1 0 -1.687853 -1.957574 0.872200 27 1 0 -4.134837 -1.926112 0.875454 28 1 0 -6.206077 1.054550 -0.081934 29 1 0 -6.198208 -0.531174 -0.851774 30 1 0 -6.220310 -0.411778 0.904334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343759 0.2019890 0.1887541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4566651474 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.03D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000198 0.000001 -0.000000 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459119867 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.000003681 -0.000005711 0.000019534 2 6 0.000016224 0.000003882 -0.000006133 3 6 -0.000010414 -0.000005970 0.000040699 4 6 0.000005841 -0.000006893 -0.000037574 5 6 0.000009685 0.000002134 -0.000055406 6 6 0.000002773 0.000003748 0.000041140 7 6 0.000008748 0.000009129 0.000085781 8 6 0.000024025 0.000008876 -0.000115890 9 6 0.000023097 0.000036429 0.000176844 10 6 -0.000039332 -0.000020360 -0.000117734 11 6 -0.000014553 -0.000010973 0.000092494 12 1 0.000001451 -0.000002680 -0.000012028 13 1 -0.000006522 -0.000003610 0.000022667 14 6 -0.000037613 -0.000104695 -0.000190761 15 8 0.000034856 0.000058117 0.000055461 16 6 0.000004177 0.000031543 0.000027756 17 1 0.000004498 -0.000015260 -0.000008026 18 1 0.000004389 0.000003110 0.000008058 19 1 -0.000018223 0.000001176 -0.000002104 20 1 0.000008691 0.000005138 0.000026054 21 1 0.000000281 0.000002471 -0.000013109 22 6 -0.000016007 0.000000311 -0.000054418 23 6 -0.000000795 0.000008520 0.000053867 24 1 -0.000008888 -0.000000602 -0.000018051 25 1 -0.000000697 0.000005257 0.000008251 26 1 0.000001891 -0.000003332 0.000007564 27 1 0.000008434 -0.000003112 -0.000016822 28 1 -0.000012882 -0.000009376 -0.000007999 29 1 -0.000003360 0.000017366 -0.000003637 30 1 0.000013907 -0.000004635 -0.000006478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190761 RMS 0.000041773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111083 RMS 0.000018457 Search for a local minimum. Step number 9 out of a maximum of 160 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 2 3 4 5 6 7 8 9 DE= -1.05D-06 DEPred=-8.03D-07 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.4270D+00 4.8464D-02 Trust test= 1.31D+00 RLast= 1.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00363 0.00528 0.00937 0.01948 0.02566 Eigenvalues --- 0.02677 0.02681 0.02731 0.02737 0.02769 Eigenvalues --- 0.02774 0.02777 0.02784 0.02787 0.02811 Eigenvalues --- 0.02820 0.02825 0.02840 0.02848 0.02856 Eigenvalues --- 0.02858 0.02871 0.03713 0.07065 0.07096 Eigenvalues --- 0.07152 0.07356 0.14958 0.15435 0.15979 Eigenvalues --- 0.15994 0.15995 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16063 0.16228 Eigenvalues --- 0.16581 0.20852 0.22001 0.22007 0.22839 Eigenvalues --- 0.23008 0.23939 0.24643 0.24995 0.25000 Eigenvalues --- 0.25002 0.25079 0.25937 0.30098 0.31391 Eigenvalues --- 0.32149 0.32175 0.32188 0.32206 0.32426 Eigenvalues --- 0.32766 0.33214 0.33257 0.33368 0.33681 Eigenvalues --- 0.33725 0.33743 0.33763 0.34813 0.36797 Eigenvalues --- 0.49816 0.49837 0.50014 0.50575 0.53403 Eigenvalues --- 0.54963 0.54967 0.55920 0.56412 0.56677 Eigenvalues --- 0.56987 0.57341 0.60599 0.98066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.27074501D-07. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.33254 -0.37227 0.03972 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00100084 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 -0.00000 0.00001 -0.00001 -0.00000 2.84810 R2 2.06185 0.00002 -0.00000 0.00003 0.00003 2.06189 R3 2.06836 0.00002 0.00001 0.00003 0.00003 2.06839 R4 2.06385 0.00001 -0.00001 0.00003 0.00002 2.06387 R5 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R6 2.63650 0.00001 0.00001 0.00002 0.00003 2.63653 R7 2.62198 -0.00002 0.00002 -0.00003 -0.00001 2.62197 R8 2.05014 0.00002 -0.00000 0.00003 0.00003 2.05016 R9 2.64649 0.00001 -0.00000 0.00002 0.00001 2.64650 R10 2.04745 0.00001 0.00001 0.00000 0.00002 2.04746 R11 2.79803 0.00008 -0.00008 0.00010 0.00002 2.79805 R12 2.64346 0.00002 0.00001 0.00004 0.00004 2.64350 R13 2.65213 0.00003 0.00000 0.00004 0.00004 2.65217 R14 2.64589 0.00003 -0.00000 0.00005 0.00005 2.64594 R15 2.61444 -0.00006 0.00001 -0.00008 -0.00007 2.61437 R16 2.04700 0.00001 0.00001 0.00001 0.00002 2.04702 R17 2.64405 0.00004 0.00002 0.00007 0.00009 2.64413 R18 2.04554 0.00002 -0.00002 0.00006 0.00004 2.04558 R19 2.64142 0.00006 0.00003 0.00009 0.00012 2.64154 R20 2.82678 -0.00011 -0.00004 -0.00029 -0.00033 2.82646 R21 2.62225 -0.00006 0.00001 -0.00010 -0.00009 2.62216 R22 2.04567 0.00002 -0.00001 0.00005 0.00003 2.04570 R23 2.04675 0.00001 0.00002 -0.00000 0.00002 2.04677 R24 2.29905 0.00008 0.00002 0.00009 0.00011 2.29915 R25 2.86560 0.00001 0.00001 0.00004 0.00005 2.86565 R26 2.06563 0.00002 -0.00002 0.00005 0.00003 2.06566 R27 2.05561 0.00001 0.00001 0.00000 0.00001 2.05562 R28 2.06560 0.00002 0.00001 0.00003 0.00004 2.06563 R29 2.62511 -0.00003 0.00001 -0.00005 -0.00004 2.62507 R30 2.04755 0.00000 0.00001 -0.00000 0.00001 2.04756 R31 2.04976 0.00002 -0.00000 0.00003 0.00003 2.04979 A1 1.94461 0.00000 -0.00000 0.00001 0.00001 1.94463 A2 1.93793 -0.00001 -0.00000 -0.00003 -0.00003 1.93790 A3 1.94380 0.00000 0.00000 0.00002 0.00002 1.94382 A4 1.87647 -0.00000 -0.00001 -0.00001 -0.00002 1.87645 A5 1.88643 -0.00000 0.00001 0.00001 0.00001 1.88644 A6 1.87140 0.00000 0.00001 0.00000 0.00001 1.87141 A7 2.11167 0.00000 -0.00001 0.00002 0.00001 2.11168 A8 2.11787 -0.00001 -0.00003 -0.00002 -0.00005 2.11783 A9 2.05352 0.00001 0.00003 0.00000 0.00003 2.05355 A10 2.11680 -0.00000 -0.00001 -0.00000 -0.00001 2.11679 A11 2.08536 -0.00001 0.00000 -0.00005 -0.00004 2.08532 A12 2.08098 0.00001 0.00000 0.00005 0.00005 2.08103 A13 2.11328 -0.00000 -0.00004 0.00000 -0.00003 2.11325 A14 2.08179 0.00001 0.00010 0.00001 0.00011 2.08190 A15 2.08769 -0.00000 -0.00006 -0.00002 -0.00008 2.08761 A16 2.11427 0.00000 -0.00003 0.00001 -0.00002 2.11426 A17 2.05259 -0.00000 0.00006 -0.00001 0.00005 2.05264 A18 2.11631 0.00000 -0.00004 0.00001 -0.00003 2.11628 A19 2.11286 -0.00000 -0.00002 0.00000 -0.00002 2.11284 A20 2.11352 -0.00000 -0.00002 0.00001 -0.00002 2.11350 A21 2.05680 0.00000 0.00005 -0.00001 0.00004 2.05684 A22 2.11399 0.00000 -0.00002 0.00001 -0.00001 2.11398 A23 2.08491 -0.00001 -0.00007 -0.00004 -0.00010 2.08481 A24 2.08397 0.00001 0.00009 0.00003 0.00012 2.08409 A25 2.10852 -0.00000 0.00000 -0.00000 0.00000 2.10853 A26 2.10898 0.00002 0.00000 0.00008 0.00009 2.10906 A27 2.06565 -0.00002 -0.00001 -0.00008 -0.00009 2.06555 A28 2.06597 -0.00001 -0.00001 -0.00001 -0.00002 2.06595 A29 2.07307 0.00001 0.00002 0.00005 0.00007 2.07314 A30 2.14415 -0.00001 -0.00001 -0.00004 -0.00005 2.14410 A31 2.10804 -0.00000 0.00001 -0.00000 0.00001 2.10805 A32 2.10123 -0.00002 -0.00001 -0.00009 -0.00010 2.10113 A33 2.07387 0.00002 -0.00000 0.00009 0.00009 2.07396 A34 2.11304 0.00000 -0.00004 0.00001 -0.00002 2.11302 A35 2.08686 -0.00001 -0.00006 -0.00004 -0.00010 2.08676 A36 2.08295 0.00001 0.00010 0.00002 0.00013 2.08308 A37 2.10662 0.00001 0.00005 -0.00003 0.00002 2.10663 A38 2.07606 0.00004 0.00005 0.00010 0.00015 2.07621 A39 2.10051 -0.00004 -0.00010 -0.00007 -0.00017 2.10034 A40 1.93649 -0.00001 0.00006 -0.00003 0.00004 1.93653 A41 1.89711 -0.00000 0.00000 -0.00008 -0.00007 1.89704 A42 1.93658 0.00001 -0.00010 0.00010 0.00000 1.93658 A43 1.90920 0.00000 0.00005 -0.00001 0.00004 1.90924 A44 1.87486 -0.00000 0.00000 -0.00002 -0.00002 1.87484 A45 1.90937 0.00000 -0.00002 0.00003 0.00001 1.90937 A46 2.11331 -0.00000 -0.00004 0.00001 -0.00003 2.11328 A47 2.08839 -0.00001 -0.00006 -0.00002 -0.00009 2.08830 A48 2.08119 0.00001 0.00011 0.00002 0.00012 2.08132 A49 2.11684 -0.00000 -0.00001 -0.00000 -0.00001 2.11683 A50 2.08509 -0.00001 0.00000 -0.00005 -0.00005 2.08504 A51 2.08125 0.00001 0.00000 0.00005 0.00006 2.08130 D1 2.81727 -0.00000 -0.00065 -0.00082 -0.00147 2.81579 D2 -0.34149 -0.00000 -0.00067 -0.00083 -0.00150 -0.34299 D3 -1.37476 -0.00001 -0.00067 -0.00084 -0.00151 -1.37627 D4 1.74967 -0.00001 -0.00069 -0.00085 -0.00154 1.74813 D5 0.70945 -0.00001 -0.00066 -0.00085 -0.00151 0.70795 D6 -2.44931 -0.00001 -0.00068 -0.00085 -0.00154 -2.45084 D7 3.11821 -0.00000 -0.00005 -0.00002 -0.00007 3.11814 D8 -0.03283 -0.00000 -0.00006 -0.00002 -0.00008 -0.03291 D9 -0.00683 -0.00000 -0.00003 -0.00001 -0.00004 -0.00687 D10 3.12531 -0.00000 -0.00003 -0.00002 -0.00005 3.12526 D11 -3.12271 0.00000 0.00002 0.00003 0.00005 -3.12266 D12 0.01256 0.00000 0.00001 0.00003 0.00004 0.01260 D13 0.00226 0.00000 -0.00001 0.00003 0.00002 0.00229 D14 3.13754 0.00000 -0.00002 0.00003 0.00001 3.13755 D15 0.00649 -0.00000 0.00003 -0.00001 0.00002 0.00651 D16 3.11672 -0.00000 0.00011 -0.00005 0.00006 3.11678 D17 -3.12567 0.00000 0.00004 -0.00001 0.00004 -3.12564 D18 -0.01544 -0.00000 0.00012 -0.00005 0.00007 -0.01537 D19 3.13738 0.00000 0.00000 -0.00000 0.00000 3.13739 D20 -0.00135 0.00000 -0.00001 0.00002 0.00001 -0.00133 D21 0.02726 0.00000 -0.00008 0.00004 -0.00004 0.02722 D22 -3.11148 0.00000 -0.00009 0.00006 -0.00002 -3.11150 D23 0.66167 0.00001 0.00194 -0.00030 0.00164 0.66331 D24 -2.47976 0.00001 0.00193 -0.00029 0.00164 -2.47811 D25 -2.48289 0.00001 0.00195 -0.00032 0.00163 -2.48126 D26 0.65887 0.00001 0.00194 -0.00031 0.00163 0.66050 D27 -0.00319 -0.00000 -0.00002 -0.00001 -0.00003 -0.00323 D28 -3.11879 0.00000 -0.00012 0.00005 -0.00007 -3.11886 D29 3.14126 0.00000 -0.00003 0.00002 -0.00002 3.14124 D30 0.02567 0.00000 -0.00013 0.00007 -0.00006 0.02561 D31 3.14154 -0.00000 -0.00003 0.00000 -0.00003 3.14151 D32 0.02692 0.00000 -0.00011 0.00005 -0.00005 0.02687 D33 -0.00022 -0.00000 -0.00002 -0.00001 -0.00003 -0.00024 D34 -3.11483 0.00000 -0.00010 0.00004 -0.00005 -3.11488 D35 -3.14140 0.00000 -0.00001 0.00000 -0.00001 -3.14141 D36 0.02764 0.00000 -0.00008 0.00005 -0.00003 0.02761 D37 0.00035 0.00000 -0.00002 0.00001 -0.00001 0.00034 D38 -3.11380 0.00000 -0.00009 0.00006 -0.00003 -3.11382 D39 0.00021 0.00000 0.00004 -0.00000 0.00004 0.00025 D40 -3.13166 0.00000 0.00005 -0.00001 0.00004 -3.13162 D41 3.11484 -0.00000 0.00011 -0.00005 0.00006 3.11490 D42 -0.01704 -0.00000 0.00013 -0.00006 0.00007 -0.01697 D43 -0.00032 -0.00000 -0.00002 0.00001 -0.00002 -0.00034 D44 3.14150 -0.00000 0.00001 0.00002 0.00003 3.14153 D45 3.13179 -0.00000 -0.00003 0.00001 -0.00002 3.13177 D46 -0.00958 0.00000 -0.00000 0.00003 0.00003 -0.00955 D47 0.00046 0.00000 -0.00001 -0.00000 -0.00002 0.00044 D48 3.13163 -0.00000 -0.00002 -0.00001 -0.00002 3.13160 D49 -3.14138 0.00000 -0.00005 -0.00002 -0.00006 -3.14144 D50 -0.01020 -0.00000 -0.00005 -0.00002 -0.00007 -0.01027 D51 -0.00028 0.00001 0.00017 0.00030 0.00047 0.00018 D52 3.14159 -0.00000 0.00002 0.00016 0.00018 -3.14141 D53 3.14155 0.00001 0.00020 0.00031 0.00051 -3.14112 D54 0.00024 -0.00000 0.00005 0.00018 0.00023 0.00047 D55 -0.00048 -0.00000 0.00003 -0.00000 0.00003 -0.00045 D56 3.11372 -0.00000 0.00011 -0.00006 0.00005 3.11377 D57 -3.13181 0.00000 0.00004 0.00000 0.00004 -3.13178 D58 -0.01761 -0.00000 0.00011 -0.00005 0.00006 -0.01755 D59 1.04183 0.00001 -0.00053 0.00033 -0.00020 1.04163 D60 -3.14131 0.00001 -0.00043 0.00025 -0.00018 -3.14149 D61 -1.04102 0.00001 -0.00051 0.00030 -0.00021 -1.04123 D62 -2.09948 -0.00001 -0.00068 0.00019 -0.00049 -2.09997 D63 0.00056 -0.00001 -0.00058 0.00012 -0.00046 0.00010 D64 2.10085 -0.00001 -0.00066 0.00016 -0.00049 2.10036 D65 0.00274 -0.00000 0.00003 -0.00002 0.00001 0.00276 D66 -3.13255 0.00000 0.00004 -0.00002 0.00002 -3.13252 D67 3.11844 -0.00000 0.00012 -0.00008 0.00005 3.11849 D68 -0.01685 -0.00000 0.00014 -0.00008 0.00006 -0.01679 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004369 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-1.132002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023539 -0.030902 -0.133065 2 6 0 0.010423 -0.015781 1.373953 3 6 0 1.201422 -0.029497 2.103775 4 6 0 1.197096 0.012088 3.490632 5 6 0 -0.004252 0.061574 4.208705 6 6 0 -0.010489 0.100658 5.688842 7 6 0 0.952342 0.835559 6.397786 8 6 0 0.947719 0.873093 7.780732 9 6 0 -0.019981 0.176907 8.513321 10 6 0 -0.982087 -0.557038 7.813579 11 6 0 -0.976644 -0.594235 6.426500 12 1 0 -1.717173 -1.191235 5.908506 13 1 0 -1.740300 -1.115295 8.347766 14 6 0 0.017584 0.248907 10.006812 15 8 0 0.872996 0.900504 10.575981 16 6 0 -1.029130 -0.504258 10.804750 17 1 0 -0.985620 -1.575833 10.593320 18 1 0 -0.846679 -0.337437 11.864074 19 1 0 -2.035585 -0.161287 10.551265 20 1 0 1.686997 1.448833 8.322716 21 1 0 1.696827 1.403077 5.852750 22 6 0 -1.196751 0.069156 3.477436 23 6 0 -1.186721 0.032810 2.088822 24 1 0 -2.128805 0.048435 1.551405 25 1 0 -2.144816 0.128323 3.998676 26 1 0 2.139039 -0.023509 4.024848 27 1 0 2.149055 -0.082426 1.578231 28 1 0 -0.940832 -0.343118 -0.536816 29 1 0 0.242011 0.963848 -0.534026 30 1 0 0.787884 -0.709624 -0.517654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507151 0.000000 3 C 2.528015 1.396891 0.000000 4 C 3.809234 2.426788 1.387487 0.000000 5 C 4.342844 2.835845 2.427483 1.400470 0.000000 6 C 5.823493 4.316510 3.786605 2.509629 1.480666 7 C 6.653228 5.181784 4.387356 3.031428 2.511215 8 C 8.018697 6.535705 5.753858 4.382748 3.784731 9 C 8.648992 7.142033 6.528148 5.170672 4.306190 10 C 8.027282 6.538105 6.135787 4.874487 3.786021 11 C 6.659250 5.180458 4.873280 3.702986 2.508834 12 H 6.393515 4.992840 4.933945 3.973295 2.718999 13 H 8.729921 7.273790 6.987138 5.787144 4.640119 14 C 10.143738 8.636918 7.996060 6.626306 5.801173 15 O 10.782985 9.287676 8.529422 7.148182 6.481942 16 C 10.998544 9.500485 8.994872 7.662834 6.699130 17 H 10.883958 9.403329 8.902061 7.598285 6.663895 18 H 12.032563 10.529991 9.977624 8.626339 7.711910 19 H 10.881723 9.403742 9.047412 7.767421 6.663636 20 H 8.743966 7.296663 6.410653 5.064906 4.659388 21 H 6.378571 4.991667 4.043824 2.786428 2.719592 22 C 3.812457 2.426751 2.765485 2.394564 1.398880 23 C 2.530923 1.395189 2.389002 2.765517 2.427543 24 H 2.734286 2.147536 3.376625 3.850135 3.402227 25 H 4.668876 3.399263 3.848748 3.382306 2.151879 26 H 4.665151 3.399751 2.137682 1.083471 2.152844 27 H 2.729286 2.149399 1.084899 2.138325 3.402478 28 H 1.091103 2.159415 3.414722 4.573537 4.853960 29 H 1.094544 2.157241 2.977448 4.244514 4.834071 30 H 1.092153 2.159640 2.739612 4.093248 4.853937 6 7 8 9 10 6 C 0.000000 7 C 1.403469 0.000000 8 C 2.427102 1.383463 0.000000 9 C 2.825524 2.419654 1.399216 0.000000 10 C 2.427153 2.772331 2.402188 1.397842 0.000000 11 C 1.400169 2.401276 2.773116 2.421712 1.387588 12 H 2.151746 3.387271 3.855948 3.396666 2.138191 13 H 3.397155 3.854682 3.391262 2.157937 1.082539 14 C 4.320605 3.773990 2.492025 1.495697 2.541488 15 O 5.030351 4.179453 2.796382 2.361264 3.632717 16 C 5.251292 5.014247 3.866486 2.594805 2.992006 17 H 5.274032 5.212775 4.200678 2.886339 2.960560 18 H 6.246969 5.873049 4.621572 3.489344 4.058703 19 H 5.273782 5.212754 4.200702 2.886217 2.959966 20 H 3.411206 2.149692 1.082476 2.137265 3.377388 21 H 2.153622 1.083234 2.135219 3.395521 3.855319 22 C 2.509687 3.705998 4.874774 5.172673 4.386381 23 C 3.787911 4.877209 6.136754 6.531174 5.758701 24 H 4.648481 5.796589 6.996398 7.275433 6.395028 25 H 2.722641 3.980992 4.941902 4.989920 4.046621 26 H 2.721170 2.788742 4.041016 4.984770 4.937668 27 H 4.646964 5.050042 6.389620 7.271000 6.993488 28 H 6.310411 7.284373 8.615532 9.111716 8.353236 29 H 6.287523 6.969293 8.345146 9.085285 8.572865 30 H 6.309878 7.087874 8.449483 9.110275 8.518540 11 12 13 14 15 11 C 0.000000 12 H 1.083102 0.000000 13 H 2.132119 2.440551 0.000000 14 C 3.810251 4.677553 2.775542 0.000000 15 O 4.782636 5.733208 3.982173 1.216660 0.000000 16 C 4.379489 4.991848 2.629810 1.516435 2.375663 17 H 4.280888 4.757160 2.413328 2.163351 3.096289 18 H 5.445185 6.079105 3.710531 2.130768 2.479710 19 H 4.280477 4.766276 2.419242 2.163375 3.096426 20 H 3.855483 4.938294 4.280390 2.657619 2.457736 21 H 3.386132 4.288235 4.937726 4.626899 4.820808 22 C 3.030762 2.787387 5.041675 6.643769 7.440722 23 C 4.387798 4.045943 6.387407 8.011966 8.776514 24 H 5.050451 4.548687 6.906209 8.725886 9.548812 25 H 2.789452 2.360416 4.541453 6.386564 7.277663 26 H 3.975066 4.447711 5.910066 6.352848 6.736024 27 H 5.791171 5.910031 7.875309 8.700225 9.140787 28 H 6.967934 6.547074 8.953837 10.603638 11.328319 29 H 7.236136 7.070290 9.334806 10.567439 11.128091 30 H 7.165763 6.913957 9.227782 10.596062 11.210196 16 17 18 19 20 16 C 0.000000 17 H 1.093101 0.000000 18 H 1.087789 1.779816 0.000000 19 H 1.093085 1.762140 1.779886 0.000000 20 H 4.165622 4.631105 4.706537 4.627800 0.000000 21 H 5.965825 6.208255 6.755355 6.201143 2.470409 22 C 7.351628 7.306598 8.403783 7.127118 5.804847 23 C 8.733881 8.657636 9.788169 8.507125 7.008909 24 H 9.334835 9.257503 10.399225 9.002786 7.897602 25 H 6.925861 6.909212 7.985397 6.559895 5.926538 26 H 7.499033 7.437610 8.394435 7.748586 4.565502 27 H 9.767674 9.660657 10.716250 9.901150 6.931546 28 H 11.343054 11.198282 12.401248 11.143477 9.413175 29 H 11.503868 11.479325 12.513651 11.372644 8.986939 30 H 11.469113 11.284919 12.494699 11.436504 9.144369 21 22 23 24 25 21 H 0.000000 22 C 3.974198 0.000000 23 C 4.935548 1.389125 0.000000 24 H 5.913720 2.139801 1.084705 0.000000 25 H 4.452056 1.083522 2.138834 2.448628 0.000000 26 H 2.360493 3.381677 3.848642 4.933314 4.286625 27 H 4.547828 3.850243 3.376593 4.279945 4.933588 28 H 7.129726 4.043473 2.663786 2.434185 4.716198 29 H 6.565083 4.354576 3.128488 3.287518 5.190417 30 H 6.772867 4.528357 3.353207 3.655508 5.449782 26 27 28 29 30 26 H 0.000000 27 H 2.447346 0.000000 28 H 5.513305 3.753503 0.000000 29 H 5.035565 3.032018 1.762749 0.000000 30 H 4.788601 2.576606 1.767245 1.760328 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811747 0.040338 -0.002121 2 6 0 -4.304679 0.035292 0.012878 3 6 0 -3.593801 -1.069905 0.486691 4 6 0 -2.206520 -1.092070 0.477724 5 6 0 -1.469108 -0.001747 -0.000538 6 6 0 0.011411 -0.021920 -0.005800 7 6 0 0.718444 -1.195001 -0.311924 8 6 0 2.101747 -1.215346 -0.317333 9 6 0 2.836613 -0.063274 -0.016486 10 6 0 2.138785 1.108706 0.289228 11 6 0 0.751344 1.128197 0.294538 12 1 0 0.234239 2.042094 0.560066 13 1 0 2.674536 2.016458 0.535905 14 6 0 4.330394 -0.136477 -0.035620 15 8 0 4.897860 -1.177724 -0.307739 16 6 0 5.130791 1.109672 0.290039 17 1 0 4.899444 1.471276 1.295320 18 1 0 6.189987 0.869985 0.227288 19 1 0 4.899180 1.917029 -0.409508 20 1 0 2.642471 -2.120324 -0.563071 21 1 0 0.172227 -2.093396 -0.572558 22 6 0 -2.181521 1.107144 -0.469254 23 6 0 -3.570552 1.122074 -0.463056 24 1 0 -4.092911 1.994198 -0.841375 25 1 0 -1.644643 1.960425 -0.866361 26 1 0 -1.687720 -1.956577 0.874440 27 1 0 -4.134861 -1.925083 0.877753 28 1 0 -6.206036 1.054590 -0.081708 29 1 0 -6.198069 -0.530869 -0.852124 30 1 0 -6.220320 -0.412116 0.904053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343249 0.2019849 0.1887661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4564244414 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000036 0.000000 0.000001 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) = -655.459120038 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 -0.000000668 -0.000004487 0.000009244 2 6 0.000013680 0.000000078 -0.000001478 3 6 -0.000007356 -0.000007841 0.000018829 4 6 -0.000008199 0.000003232 -0.000008826 5 6 0.000007181 0.000000330 -0.000067112 6 6 0.000001122 0.000002479 0.000060918 7 6 0.000000698 -0.000006639 0.000034044 8 6 0.000012688 0.000002705 -0.000051397 9 6 0.000008978 0.000012818 0.000064596 10 6 -0.000016556 -0.000006817 -0.000052133 11 6 -0.000003181 0.000005442 0.000036081 12 1 -0.000000371 -0.000002022 -0.000005011 13 1 -0.000001428 0.000001082 0.000010264 14 6 -0.000014644 -0.000039055 -0.000072152 15 8 0.000010445 0.000021131 0.000022005 16 6 0.000004873 0.000017289 0.000008920 17 1 0.000003219 -0.000007301 -0.000003264 18 1 0.000000704 0.000000369 0.000003220 19 1 -0.000007172 -0.000000079 0.000000284 20 1 0.000001271 -0.000001450 0.000011877 21 1 0.000000541 0.000002125 -0.000005445 22 6 0.000000835 -0.000006190 -0.000022849 23 6 -0.000002837 0.000010278 0.000030759 24 1 -0.000002546 -0.000001534 -0.000008411 25 1 -0.000002385 0.000004469 0.000002285 26 1 0.000002684 -0.000003107 0.000001718 27 1 0.000001991 -0.000001502 -0.000008168 28 1 -0.000004199 -0.000006412 -0.000004059 29 1 -0.000005692 0.000009085 -0.000002199 30 1 0.000006325 0.000001526 -0.000002541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072152 RMS 0.000019124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062754 RMS 0.000008819 Search for a local minimum. Step number 10 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 DE= -1.71D-07 DEPred=-1.13D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.12D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00271 0.00464 0.01130 0.01949 0.02496 Eigenvalues --- 0.02678 0.02681 0.02732 0.02738 0.02769 Eigenvalues --- 0.02773 0.02774 0.02785 0.02787 0.02810 Eigenvalues --- 0.02815 0.02822 0.02841 0.02848 0.02855 Eigenvalues --- 0.02860 0.02870 0.03656 0.07060 0.07094 Eigenvalues --- 0.07152 0.07330 0.14675 0.15735 0.15844 Eigenvalues --- 0.15985 0.15994 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16015 0.16109 Eigenvalues --- 0.16441 0.21001 0.22002 0.22009 0.22805 Eigenvalues --- 0.22998 0.23861 0.24312 0.24992 0.24999 Eigenvalues --- 0.25002 0.25048 0.25860 0.30146 0.31392 Eigenvalues --- 0.32146 0.32175 0.32186 0.32206 0.32485 Eigenvalues --- 0.32762 0.33216 0.33257 0.33368 0.33714 Eigenvalues --- 0.33742 0.33762 0.33774 0.34707 0.36827 Eigenvalues --- 0.48209 0.49817 0.49837 0.50017 0.50542 Eigenvalues --- 0.54932 0.54969 0.55526 0.55991 0.56445 Eigenvalues --- 0.56706 0.57007 0.58132 0.96974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.29031680D-07. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 2.64911 -2.00000 0.35089 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077464 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 -0.00000 -0.00002 0.00001 -0.00001 2.84810 R2 2.06189 0.00001 0.00006 -0.00003 0.00003 2.06192 R3 2.06839 0.00001 0.00005 -0.00001 0.00004 2.06843 R4 2.06387 0.00000 0.00005 -0.00004 0.00001 2.06388 R5 2.63974 -0.00001 -0.00000 -0.00002 -0.00002 2.63972 R6 2.63653 0.00000 0.00003 -0.00000 0.00003 2.63656 R7 2.62197 -0.00001 -0.00005 0.00002 -0.00003 2.62194 R8 2.05016 0.00001 0.00005 -0.00003 0.00002 2.05018 R9 2.64650 -0.00001 0.00003 -0.00005 -0.00003 2.64648 R10 2.04746 0.00000 0.00001 0.00001 0.00002 2.04748 R11 2.79805 0.00006 0.00016 0.00004 0.00020 2.79825 R12 2.64350 0.00000 0.00007 -0.00005 0.00002 2.64352 R13 2.65217 0.00000 0.00007 -0.00006 0.00001 2.65218 R14 2.64594 0.00000 0.00009 -0.00007 0.00002 2.64595 R15 2.61437 -0.00003 -0.00015 0.00005 -0.00010 2.61427 R16 2.04702 0.00000 0.00002 -0.00000 0.00002 2.04704 R17 2.64413 0.00001 0.00013 -0.00005 0.00007 2.64421 R18 2.04558 0.00001 0.00009 -0.00007 0.00002 2.04560 R19 2.64154 0.00002 0.00017 -0.00007 0.00010 2.64164 R20 2.82646 -0.00004 -0.00050 0.00019 -0.00030 2.82615 R21 2.62216 -0.00003 -0.00017 0.00006 -0.00012 2.62205 R22 2.04570 0.00001 0.00007 -0.00006 0.00002 2.04572 R23 2.04677 0.00000 0.00001 0.00001 0.00002 2.04679 R24 2.29915 0.00003 0.00016 -0.00006 0.00010 2.29925 R25 2.86565 -0.00000 0.00007 -0.00006 0.00001 2.86566 R26 2.06566 0.00001 0.00008 -0.00004 0.00004 2.06570 R27 2.05562 0.00000 0.00001 -0.00000 0.00001 2.05563 R28 2.06563 0.00001 0.00006 -0.00003 0.00002 2.06565 R29 2.62507 -0.00002 -0.00009 0.00001 -0.00008 2.62499 R30 2.04756 0.00000 0.00001 0.00001 0.00002 2.04758 R31 2.04979 0.00001 0.00006 -0.00003 0.00003 2.04982 A1 1.94463 0.00000 0.00003 -0.00000 0.00002 1.94465 A2 1.93790 -0.00000 -0.00005 0.00002 -0.00003 1.93787 A3 1.94382 0.00000 0.00003 0.00000 0.00003 1.94385 A4 1.87645 -0.00000 -0.00002 -0.00003 -0.00005 1.87641 A5 1.88644 -0.00000 0.00001 -0.00000 0.00001 1.88645 A6 1.87141 0.00000 0.00000 0.00001 0.00001 1.87142 A7 2.11168 0.00000 0.00003 0.00001 0.00004 2.11172 A8 2.11783 -0.00001 -0.00005 -0.00001 -0.00006 2.11777 A9 2.05355 0.00000 0.00002 0.00000 0.00002 2.05358 A10 2.11679 -0.00000 -0.00000 -0.00000 -0.00001 2.11679 A11 2.08532 -0.00001 -0.00009 0.00001 -0.00007 2.08525 A12 2.08103 0.00001 0.00009 -0.00001 0.00008 2.08111 A13 2.11325 -0.00000 -0.00001 -0.00003 -0.00003 2.11322 A14 2.08190 0.00000 0.00006 -0.00000 0.00006 2.08196 A15 2.08761 0.00000 -0.00005 0.00003 -0.00003 2.08759 A16 2.11426 -0.00000 0.00000 -0.00003 -0.00002 2.11423 A17 2.05264 0.00000 0.00000 0.00005 0.00005 2.05270 A18 2.11628 -0.00000 -0.00000 -0.00003 -0.00003 2.11625 A19 2.11284 -0.00000 -0.00000 -0.00002 -0.00002 2.11282 A20 2.11350 -0.00000 0.00000 -0.00003 -0.00003 2.11347 A21 2.05684 0.00000 0.00000 0.00005 0.00005 2.05689 A22 2.11398 0.00000 0.00002 -0.00003 -0.00001 2.11396 A23 2.08481 -0.00000 -0.00010 0.00002 -0.00009 2.08472 A24 2.08409 0.00000 0.00009 0.00001 0.00010 2.08419 A25 2.10853 -0.00000 0.00000 -0.00000 -0.00000 2.10853 A26 2.10906 0.00001 0.00016 -0.00001 0.00015 2.10921 A27 2.06555 -0.00001 -0.00016 0.00002 -0.00015 2.06541 A28 2.06595 -0.00000 -0.00003 0.00001 -0.00002 2.06593 A29 2.07314 0.00000 0.00010 -0.00003 0.00007 2.07320 A30 2.14410 -0.00000 -0.00006 0.00002 -0.00004 2.14406 A31 2.10805 -0.00000 0.00000 0.00001 0.00001 2.10806 A32 2.10113 -0.00001 -0.00017 0.00003 -0.00014 2.10099 A33 2.07396 0.00001 0.00016 -0.00004 0.00013 2.07409 A34 2.11302 -0.00000 0.00001 -0.00004 -0.00003 2.11300 A35 2.08676 -0.00000 -0.00010 0.00002 -0.00008 2.08668 A36 2.08308 0.00000 0.00009 0.00002 0.00011 2.08319 A37 2.10663 0.00000 -0.00002 0.00006 0.00005 2.10668 A38 2.07621 0.00001 0.00021 -0.00007 0.00014 2.07636 A39 2.10034 -0.00002 -0.00020 0.00001 -0.00019 2.10015 A40 1.93653 -0.00001 -0.00004 -0.00001 -0.00004 1.93649 A41 1.89704 0.00000 -0.00012 0.00008 -0.00004 1.89700 A42 1.93658 0.00001 0.00014 -0.00006 0.00008 1.93666 A43 1.90924 0.00000 0.00001 -0.00000 0.00000 1.90925 A44 1.87484 0.00000 -0.00003 0.00002 -0.00001 1.87483 A45 1.90937 -0.00000 0.00004 -0.00003 0.00001 1.90939 A46 2.11328 -0.00000 -0.00001 -0.00003 -0.00003 2.11325 A47 2.08830 -0.00000 -0.00007 0.00003 -0.00004 2.08826 A48 2.08132 0.00000 0.00007 0.00000 0.00007 2.08139 A49 2.11683 -0.00000 -0.00001 -0.00000 -0.00001 2.11682 A50 2.08504 -0.00001 -0.00010 0.00002 -0.00008 2.08496 A51 2.08130 0.00001 0.00010 -0.00002 0.00008 2.08139 D1 2.81579 -0.00000 -0.00166 -0.00099 -0.00265 2.81315 D2 -0.34299 -0.00001 -0.00167 -0.00105 -0.00272 -0.34571 D3 -1.37627 -0.00001 -0.00170 -0.00101 -0.00271 -1.37898 D4 1.74813 -0.00001 -0.00171 -0.00107 -0.00279 1.74534 D5 0.70795 -0.00001 -0.00171 -0.00098 -0.00269 0.70525 D6 -2.45084 -0.00001 -0.00172 -0.00105 -0.00277 -2.45361 D7 3.11814 -0.00000 -0.00005 -0.00005 -0.00010 3.11805 D8 -0.03291 -0.00000 -0.00007 -0.00004 -0.00011 -0.03302 D9 -0.00687 -0.00000 -0.00003 0.00001 -0.00002 -0.00689 D10 3.12526 -0.00000 -0.00005 0.00002 -0.00003 3.12523 D11 -3.12266 0.00000 0.00006 0.00005 0.00012 -3.12255 D12 0.01260 0.00000 0.00005 0.00008 0.00013 0.01273 D13 0.00229 0.00000 0.00005 -0.00000 0.00005 0.00233 D14 3.13755 0.00000 0.00004 0.00002 0.00006 3.13761 D15 0.00651 -0.00000 -0.00001 -0.00000 -0.00002 0.00650 D16 3.11678 -0.00000 -0.00006 0.00003 -0.00003 3.11675 D17 -3.12564 -0.00000 0.00001 -0.00001 -0.00001 -3.12564 D18 -0.01537 -0.00000 -0.00004 0.00002 -0.00002 -0.01539 D19 3.13739 -0.00000 0.00000 -0.00002 -0.00001 3.13737 D20 -0.00133 0.00000 0.00004 -0.00001 0.00004 -0.00130 D21 0.02722 0.00000 0.00004 -0.00005 -0.00000 0.02722 D22 -3.11150 0.00000 0.00008 -0.00004 0.00005 -3.11145 D23 0.66331 -0.00000 0.00024 0.00030 0.00054 0.66385 D24 -2.47811 -0.00000 0.00025 0.00030 0.00055 -2.47756 D25 -2.48126 -0.00000 0.00020 0.00029 0.00049 -2.48077 D26 0.66050 -0.00000 0.00021 0.00029 0.00050 0.66100 D27 -0.00323 -0.00000 -0.00002 0.00001 -0.00001 -0.00324 D28 -3.11886 0.00000 0.00005 -0.00004 0.00001 -3.11884 D29 3.14124 0.00000 0.00002 0.00002 0.00004 3.14128 D30 0.02561 0.00000 0.00009 -0.00003 0.00007 0.02568 D31 3.14151 0.00000 -0.00001 0.00001 0.00001 3.14151 D32 0.02687 0.00000 0.00006 -0.00002 0.00004 0.02691 D33 -0.00024 0.00000 -0.00002 0.00001 -0.00001 -0.00025 D34 -3.11488 0.00000 0.00005 -0.00003 0.00002 -3.11486 D35 -3.14141 -0.00000 0.00000 -0.00002 -0.00002 -3.14143 D36 0.02761 0.00000 0.00007 -0.00006 0.00001 0.02762 D37 0.00034 0.00000 0.00001 -0.00001 -0.00000 0.00034 D38 -3.11382 0.00000 0.00009 -0.00006 0.00003 -3.11380 D39 0.00025 -0.00000 0.00001 -0.00000 0.00001 0.00026 D40 -3.13162 -0.00000 0.00001 -0.00000 0.00000 -3.13162 D41 3.11490 -0.00000 -0.00006 0.00003 -0.00003 3.11487 D42 -0.01697 -0.00000 -0.00006 0.00003 -0.00003 -0.01700 D43 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D44 3.14153 0.00000 0.00004 0.00000 0.00004 3.14157 D45 3.13177 0.00000 0.00001 -0.00000 0.00001 3.13178 D46 -0.00955 0.00000 0.00004 0.00000 0.00005 -0.00950 D47 0.00044 0.00000 -0.00001 -0.00000 -0.00001 0.00043 D48 3.13160 0.00000 -0.00002 0.00002 -0.00000 3.13160 D49 -3.14144 -0.00000 -0.00005 -0.00001 -0.00005 -3.14149 D50 -0.01027 -0.00000 -0.00006 0.00002 -0.00004 -0.01032 D51 0.00018 0.00001 0.00063 0.00000 0.00064 0.00082 D52 -3.14141 0.00000 0.00024 0.00027 0.00051 -3.14091 D53 -3.14112 0.00001 0.00067 0.00001 0.00068 -3.14044 D54 0.00047 0.00000 0.00028 0.00027 0.00055 0.00101 D55 -0.00045 -0.00000 0.00000 0.00001 0.00001 -0.00044 D56 3.11377 -0.00000 -0.00008 0.00005 -0.00002 3.11375 D57 -3.13178 -0.00000 0.00002 -0.00002 0.00000 -3.13177 D58 -0.01755 -0.00000 -0.00006 0.00003 -0.00003 -0.01758 D59 1.04163 0.00000 0.00041 -0.00031 0.00011 1.04174 D60 -3.14149 0.00000 0.00032 -0.00026 0.00006 -3.14143 D61 -1.04123 0.00000 0.00038 -0.00029 0.00010 -1.04114 D62 -2.09997 -0.00000 0.00002 -0.00004 -0.00003 -2.09999 D63 0.00010 -0.00000 -0.00007 -0.00000 -0.00007 0.00003 D64 2.10036 -0.00000 -0.00001 -0.00002 -0.00004 2.10032 D65 0.00276 -0.00000 -0.00002 -0.00001 -0.00003 0.00273 D66 -3.13252 -0.00000 -0.00001 -0.00003 -0.00004 -3.13256 D67 3.11849 -0.00000 -0.00010 0.00004 -0.00006 3.11843 D68 -0.01679 -0.00000 -0.00009 0.00002 -0.00007 -0.01686 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004180 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-5.139462D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023563 -0.030934 -0.133034 2 6 0 0.010476 -0.015874 1.373982 3 6 0 1.201443 -0.030186 2.103825 4 6 0 1.197101 0.011455 3.490665 5 6 0 -0.004251 0.061618 4.208658 6 6 0 -0.010523 0.100747 5.688900 7 6 0 0.952316 0.835670 6.397820 8 6 0 0.947676 0.873244 7.780711 9 6 0 -0.020058 0.177058 8.513331 10 6 0 -0.982180 -0.556929 7.813544 11 6 0 -0.976714 -0.594147 6.426527 12 1 0 -1.717181 -1.191150 5.908423 13 1 0 -1.740356 -1.115138 8.347852 14 6 0 0.017374 0.249081 10.006663 15 8 0 0.872336 0.901258 10.575953 16 6 0 -1.028906 -0.504564 10.804728 17 1 0 -0.984737 -1.576161 10.593441 18 1 0 -0.846489 -0.337476 11.864020 19 1 0 -2.035603 -0.162265 10.551247 20 1 0 1.686892 1.448958 8.322831 21 1 0 1.696758 1.403163 5.852678 22 6 0 -1.196751 0.069775 3.477377 23 6 0 -1.186689 0.033345 2.088806 24 1 0 -2.128713 0.049384 1.551268 25 1 0 -2.144773 0.129492 3.998652 26 1 0 2.138985 -0.024644 4.024970 27 1 0 2.149030 -0.083643 1.578229 28 1 0 -0.940150 -0.345236 -0.536782 29 1 0 0.239799 0.964341 -0.533959 30 1 0 0.789389 -0.707945 -0.517705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507148 0.000000 3 C 2.528031 1.396881 0.000000 4 C 3.809223 2.426762 1.387472 0.000000 5 C 4.342767 2.835773 2.427436 1.400456 0.000000 6 C 5.823522 4.316544 3.786656 2.509694 1.480772 7 C 6.653242 5.181808 4.387500 3.031633 2.511296 8 C 8.018658 6.535675 5.753922 4.382852 3.784768 9 C 8.648976 7.142020 6.528153 5.170694 4.306250 10 C 8.027221 6.538047 6.135679 4.874383 3.786046 11 C 6.659249 5.180459 4.873210 3.702906 2.508915 12 H 6.393394 4.992717 4.933677 3.973015 2.718962 13 H 8.729967 7.273833 6.987072 5.787065 4.640231 14 C 10.143564 8.636749 7.995927 6.626194 5.801075 15 O 10.782940 9.287637 8.529528 7.148324 6.481964 16 C 10.998483 9.500426 8.994731 7.662695 6.699150 17 H 10.884009 9.403370 8.901853 7.598050 6.664017 18 H 12.032466 10.529896 9.977467 8.626185 7.711887 19 H 10.881694 9.403725 9.047366 7.767391 6.663704 20 H 8.744048 7.296752 6.410893 5.065188 4.659516 21 H 6.378476 4.991586 4.043973 2.786685 2.719555 22 C 3.812397 2.426727 2.765497 2.394599 1.398890 23 C 2.530892 1.395206 2.389024 2.765527 2.427494 24 H 2.734157 2.147514 3.376624 3.850161 3.402236 25 H 4.668859 3.399283 3.848770 3.382323 2.151870 26 H 4.665195 3.399759 2.137712 1.083481 2.152823 27 H 2.729250 2.149354 1.084910 2.138370 3.402481 28 H 1.091119 2.159442 3.414453 4.573336 4.853930 29 H 1.094565 2.157232 2.978549 4.245235 4.833931 30 H 1.092157 2.159664 2.738899 4.092774 4.853926 6 7 8 9 10 6 C 0.000000 7 C 1.403473 0.000000 8 C 2.427050 1.383410 0.000000 9 C 2.825478 2.419642 1.399255 0.000000 10 C 2.427091 2.772342 2.402253 1.397898 0.000000 11 C 1.400178 2.401324 2.773144 2.421714 1.387527 12 H 2.151713 3.387288 3.855989 3.396729 2.138211 13 H 3.397164 3.854706 3.391288 2.157911 1.082550 14 C 4.320401 3.773851 2.491968 1.495536 2.541364 15 O 5.030263 4.179414 2.796398 2.361195 3.632691 16 C 5.251209 5.014210 3.866511 2.594780 2.992007 17 H 5.274053 5.212709 4.200625 2.886389 2.960855 18 H 6.246838 5.872930 4.621502 3.489247 4.058685 19 H 5.273760 5.212916 4.200964 2.886289 2.959810 20 H 3.411228 2.149742 1.082487 2.137217 3.377410 21 H 2.153583 1.083246 2.135240 3.395565 3.855342 22 C 2.509767 3.705951 4.874712 5.172712 4.386473 23 C 3.787952 4.877157 6.136671 6.531171 5.758721 24 H 4.648587 5.796555 6.996348 7.275510 6.395174 25 H 2.722644 3.980786 4.941699 4.989891 4.046752 26 H 2.721171 2.789039 4.041165 4.984730 4.937438 27 H 4.647073 5.050319 6.389810 7.271077 6.993399 28 H 6.310485 7.284550 8.615642 9.111746 8.353115 29 H 6.287482 6.969491 8.345246 9.085197 8.572532 30 H 6.309975 7.087579 8.449197 9.110327 8.518860 11 12 13 14 15 11 C 0.000000 12 H 1.083114 0.000000 13 H 2.132151 2.440723 0.000000 14 C 3.810068 4.677448 2.775314 0.000000 15 O 4.782568 5.733202 3.982016 1.216711 0.000000 16 C 4.379428 4.991886 2.629678 1.516440 2.375583 17 H 4.281073 4.757531 2.413747 2.163340 3.096228 18 H 5.445105 6.079144 3.710417 2.130747 2.479503 19 H 4.280313 4.766110 2.418696 2.163445 3.096418 20 H 3.855521 4.938344 4.280332 2.657496 2.457649 21 H 3.386149 4.288187 4.937761 4.626859 4.820883 22 C 3.030956 2.787609 5.041929 6.643631 7.440583 23 C 4.387899 4.046020 6.387582 8.011789 8.776361 24 H 5.050682 4.548965 6.906554 8.725782 9.548661 25 H 2.789730 2.360965 4.541827 6.386344 7.277326 26 H 3.974845 4.447263 5.909803 6.352701 6.736251 27 H 5.791105 5.909716 7.875221 8.700182 9.141063 28 H 6.967853 6.546756 8.953759 10.603504 11.328360 29 H 7.235825 7.069668 9.334443 10.567204 11.128084 30 H 7.166201 6.914586 9.228408 10.595954 11.210070 16 17 18 19 20 16 C 0.000000 17 H 1.093121 0.000000 18 H 1.087793 1.779838 0.000000 19 H 1.093097 1.762158 1.779906 0.000000 20 H 4.165527 4.630833 4.706313 4.628049 0.000000 21 H 5.965858 6.208189 6.755306 6.201422 2.470597 22 C 7.351742 7.307012 8.403827 7.127212 5.804822 23 C 8.733930 8.657950 9.788158 8.507162 7.008886 24 H 9.335039 9.258076 10.399356 9.002948 7.897576 25 H 6.926028 6.909861 7.985463 6.559995 5.926312 26 H 7.498731 7.437046 8.394142 7.748446 4.565906 27 H 9.767535 9.660339 10.716112 9.901131 6.931962 28 H 11.342976 11.198170 12.401158 11.143513 9.413459 29 H 11.503613 11.479228 12.513378 11.372268 8.987306 30 H 11.469309 11.285340 12.494817 11.436785 9.144004 21 22 23 24 25 21 H 0.000000 22 C 3.973962 0.000000 23 C 4.935321 1.389085 0.000000 24 H 5.913465 2.139828 1.084718 0.000000 25 H 4.451631 1.083531 2.138850 2.448747 0.000000 26 H 2.361083 3.381702 3.848662 4.933349 4.286612 27 H 4.548193 3.850267 3.376595 4.279896 4.933622 28 H 7.129894 4.043705 2.664173 2.434822 4.716635 29 H 6.565397 4.353705 3.127383 3.285600 5.189193 30 H 6.772140 4.528828 3.353848 3.656435 5.450513 26 27 28 29 30 26 H 0.000000 27 H 2.447473 0.000000 28 H 5.513024 3.752964 0.000000 29 H 5.036749 3.033937 1.762748 0.000000 30 H 4.787923 2.575134 1.767266 1.760356 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811713 0.040355 -0.002177 2 6 0 -4.304650 0.035290 0.012933 3 6 0 -3.593784 -1.069688 0.487245 4 6 0 -2.206519 -1.091870 0.478260 5 6 0 -1.469151 -0.001774 -0.000548 6 6 0 0.011474 -0.021946 -0.005819 7 6 0 0.718483 -1.195029 -0.312007 8 6 0 2.101732 -1.215386 -0.317421 9 6 0 2.836629 -0.063306 -0.016499 10 6 0 2.138757 1.108693 0.289296 11 6 0 0.751377 1.128182 0.294594 12 1 0 0.234162 2.042012 0.560183 13 1 0 2.674630 2.016374 0.536013 14 6 0 4.330255 -0.136404 -0.035666 15 8 0 4.897858 -1.177441 -0.308531 16 6 0 5.130764 1.109493 0.290699 17 1 0 4.899522 1.470437 1.296264 18 1 0 6.189934 0.869734 0.227705 19 1 0 4.899176 1.917369 -0.408275 20 1 0 2.642592 -2.120287 -0.563191 21 1 0 0.172160 -2.093355 -0.572706 22 6 0 -2.181542 1.106936 -0.469756 23 6 0 -3.570532 1.121879 -0.463506 24 1 0 -4.092986 1.993820 -0.842155 25 1 0 -1.644602 1.959991 -0.867289 26 1 0 -1.687657 -1.956163 0.875387 27 1 0 -4.134925 -1.924644 0.878713 28 1 0 -6.206037 1.054784 -0.079536 29 1 0 -6.197935 -0.528922 -0.853546 30 1 0 -6.220391 -0.414161 0.902922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343109 0.2019831 0.1887710 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4572079642 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000015 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) = -655.459120157 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003017 -0.000001530 -0.000002569 2 6 0.000010153 -0.000003243 0.000001060 3 6 -0.000003019 -0.000008979 -0.000015766 4 6 -0.000007455 0.000005943 0.000018975 5 6 0.000006241 -0.000000465 -0.000004919 6 6 -0.000000317 0.000000044 0.000008804 7 6 -0.000000314 -0.000007189 -0.000021691 8 6 -0.000003532 -0.000006385 0.000024446 9 6 -0.000004803 -0.000006531 -0.000036928 10 6 0.000006048 0.000007736 0.000025809 11 6 0.000001564 0.000006892 -0.000022597 12 1 -0.000000718 0.000001485 0.000004767 13 1 -0.000001192 0.000000341 -0.000003626 14 6 0.000011148 0.000015960 0.000040406 15 8 -0.000007346 -0.000006263 -0.000014797 16 6 -0.000002020 -0.000005499 -0.000006380 17 1 -0.000000786 0.000001522 0.000000938 18 1 -0.000001005 -0.000000043 -0.000001659 19 1 0.000001598 -0.000000312 0.000001721 20 1 0.000001975 0.000000198 -0.000003760 21 1 0.000000809 -0.000001086 0.000004251 22 6 0.000001705 -0.000003209 0.000007513 23 6 -0.000004865 0.000010075 -0.000005766 24 1 0.000000130 -0.000000224 0.000002843 25 1 0.000000418 0.000000628 -0.000003300 26 1 -0.000000392 -0.000001445 -0.000003450 27 1 -0.000001286 -0.000001455 0.000002855 28 1 0.000001514 -0.000003821 0.000000099 29 1 -0.000008028 0.000000174 0.000000499 30 1 0.000000759 0.000006679 0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040406 RMS 0.000009360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020319 RMS 0.000004097 Search for a local minimum. Step number 11 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 DE= -1.19D-07 DEPred=-5.14D-08 R= 2.31D+00 Trust test= 2.31D+00 RLast= 6.89D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00117 0.00421 0.00921 0.01947 0.02424 Eigenvalues --- 0.02675 0.02681 0.02731 0.02737 0.02769 Eigenvalues --- 0.02774 0.02778 0.02785 0.02788 0.02812 Eigenvalues --- 0.02821 0.02822 0.02841 0.02850 0.02855 Eigenvalues --- 0.02859 0.02868 0.03735 0.07059 0.07092 Eigenvalues --- 0.07149 0.07348 0.15133 0.15554 0.15975 Eigenvalues --- 0.15992 0.15995 0.15996 0.15996 0.16000 Eigenvalues --- 0.16001 0.16001 0.16007 0.16061 0.16310 Eigenvalues --- 0.16482 0.22002 0.22005 0.22182 0.22934 Eigenvalues --- 0.23062 0.23998 0.24864 0.24984 0.25002 Eigenvalues --- 0.25013 0.25129 0.27197 0.30178 0.31392 Eigenvalues --- 0.32145 0.32172 0.32183 0.32204 0.32462 Eigenvalues --- 0.32861 0.33222 0.33257 0.33396 0.33711 Eigenvalues --- 0.33742 0.33763 0.33766 0.36094 0.36599 Eigenvalues --- 0.49816 0.49832 0.49964 0.50320 0.51969 Eigenvalues --- 0.54927 0.54969 0.55940 0.56419 0.56689 Eigenvalues --- 0.56843 0.57787 0.64626 0.99728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.24880831D-07. 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: 2.57076 -1.72527 0.15452 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110182 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 -0.00000 -0.00001 0.00000 -0.00001 2.84809 R2 2.06192 -0.00000 0.00004 -0.00001 0.00003 2.06195 R3 2.06843 -0.00000 0.00006 -0.00002 0.00003 2.06846 R4 2.06388 -0.00000 0.00001 -0.00002 -0.00001 2.06387 R5 2.63972 -0.00001 -0.00003 0.00000 -0.00003 2.63970 R6 2.63656 0.00000 0.00005 -0.00000 0.00004 2.63660 R7 2.62194 0.00001 -0.00004 0.00005 0.00001 2.62195 R8 2.05018 -0.00000 0.00003 -0.00002 0.00001 2.05020 R9 2.64648 -0.00001 -0.00004 0.00000 -0.00004 2.64644 R10 2.04748 -0.00000 0.00003 -0.00002 0.00001 2.04749 R11 2.79825 -0.00000 0.00031 -0.00015 0.00016 2.79842 R12 2.64352 -0.00000 0.00002 0.00000 0.00002 2.64354 R13 2.65218 -0.00001 0.00001 -0.00001 -0.00000 2.65218 R14 2.64595 -0.00001 0.00002 -0.00001 0.00001 2.64596 R15 2.61427 0.00001 -0.00015 0.00009 -0.00006 2.61421 R16 2.04704 -0.00000 0.00003 -0.00002 0.00001 2.04705 R17 2.64421 -0.00001 0.00010 -0.00005 0.00005 2.64426 R18 2.04560 -0.00000 0.00003 0.00000 0.00003 2.04563 R19 2.64164 -0.00001 0.00015 -0.00007 0.00007 2.64172 R20 2.82615 0.00002 -0.00043 0.00019 -0.00024 2.82591 R21 2.62205 0.00001 -0.00017 0.00010 -0.00007 2.62198 R22 2.04572 -0.00000 0.00002 -0.00001 0.00002 2.04574 R23 2.04679 -0.00000 0.00003 -0.00002 0.00001 2.04680 R24 2.29925 -0.00002 0.00014 -0.00006 0.00007 2.29932 R25 2.86566 0.00000 0.00001 0.00002 0.00002 2.86568 R26 2.06570 -0.00000 0.00006 -0.00003 0.00003 2.06573 R27 2.05563 -0.00000 0.00001 -0.00001 0.00000 2.05564 R28 2.06565 -0.00000 0.00003 -0.00001 0.00002 2.06567 R29 2.62499 0.00000 -0.00011 0.00006 -0.00006 2.62493 R30 2.04758 -0.00000 0.00003 -0.00002 0.00001 2.04758 R31 2.04982 -0.00000 0.00004 -0.00001 0.00002 2.04984 A1 1.94465 0.00000 0.00004 -0.00002 0.00002 1.94467 A2 1.93787 -0.00000 -0.00004 0.00001 -0.00004 1.93783 A3 1.94385 -0.00000 0.00005 -0.00002 0.00003 1.94389 A4 1.87641 -0.00000 -0.00007 0.00000 -0.00007 1.87634 A5 1.88645 0.00000 0.00001 0.00002 0.00002 1.88647 A6 1.87142 0.00000 0.00002 0.00001 0.00003 1.87145 A7 2.11172 0.00000 0.00006 -0.00000 0.00006 2.11178 A8 2.11777 -0.00000 -0.00009 0.00001 -0.00008 2.11769 A9 2.05358 -0.00000 0.00003 -0.00001 0.00002 2.05359 A10 2.11679 -0.00000 -0.00001 0.00000 -0.00001 2.11678 A11 2.08525 0.00000 -0.00011 0.00006 -0.00005 2.08520 A12 2.08111 -0.00000 0.00012 -0.00007 0.00005 2.08117 A13 2.11322 0.00000 -0.00004 0.00002 -0.00003 2.11319 A14 2.08196 -0.00000 0.00008 -0.00004 0.00004 2.08200 A15 2.08759 0.00000 -0.00003 0.00002 -0.00001 2.08757 A16 2.11423 0.00000 -0.00003 0.00002 -0.00002 2.11421 A17 2.05270 -0.00000 0.00008 -0.00003 0.00005 2.05274 A18 2.11625 0.00000 -0.00004 0.00002 -0.00003 2.11622 A19 2.11282 -0.00000 -0.00003 0.00001 -0.00002 2.11279 A20 2.11347 0.00000 -0.00004 0.00002 -0.00002 2.11345 A21 2.05689 -0.00000 0.00007 -0.00003 0.00005 2.05694 A22 2.11396 -0.00000 -0.00002 0.00000 -0.00002 2.11395 A23 2.08472 0.00000 -0.00012 0.00007 -0.00005 2.08467 A24 2.08419 -0.00000 0.00013 -0.00007 0.00007 2.08426 A25 2.10853 -0.00000 -0.00000 -0.00000 -0.00000 2.10852 A26 2.10921 -0.00000 0.00022 -0.00012 0.00009 2.10931 A27 2.06541 0.00000 -0.00022 0.00013 -0.00009 2.06531 A28 2.06593 0.00000 -0.00003 0.00002 -0.00001 2.06592 A29 2.07320 -0.00000 0.00009 -0.00005 0.00004 2.07324 A30 2.14406 0.00000 -0.00006 0.00003 -0.00003 2.14403 A31 2.10806 -0.00000 0.00002 -0.00001 0.00000 2.10806 A32 2.10099 0.00000 -0.00020 0.00012 -0.00009 2.10091 A33 2.07409 -0.00000 0.00019 -0.00010 0.00008 2.07417 A34 2.11300 0.00000 -0.00004 0.00002 -0.00002 2.11298 A35 2.08668 0.00000 -0.00011 0.00007 -0.00005 2.08663 A36 2.08319 -0.00000 0.00015 -0.00008 0.00007 2.08326 A37 2.10668 -0.00001 0.00007 -0.00007 0.00001 2.10669 A38 2.07636 -0.00001 0.00020 -0.00009 0.00010 2.07646 A39 2.10015 0.00001 -0.00027 0.00016 -0.00011 2.10003 A40 1.93649 0.00000 -0.00007 0.00004 -0.00003 1.93646 A41 1.89700 0.00000 -0.00005 0.00001 -0.00004 1.89696 A42 1.93666 0.00000 0.00012 -0.00004 0.00008 1.93674 A43 1.90925 -0.00000 -0.00000 0.00000 0.00000 1.90925 A44 1.87483 -0.00000 -0.00001 0.00000 -0.00001 1.87482 A45 1.90939 -0.00000 0.00002 -0.00002 -0.00000 1.90938 A46 2.11325 0.00000 -0.00005 0.00002 -0.00002 2.11322 A47 2.08826 0.00000 -0.00005 0.00002 -0.00003 2.08823 A48 2.08139 -0.00000 0.00010 -0.00004 0.00005 2.08144 A49 2.11682 -0.00000 -0.00001 -0.00000 -0.00001 2.11681 A50 2.08496 0.00000 -0.00012 0.00007 -0.00005 2.08491 A51 2.08139 -0.00000 0.00012 -0.00007 0.00006 2.08144 D1 2.81315 -0.00000 -0.00393 -0.00006 -0.00399 2.80916 D2 -0.34571 -0.00001 -0.00404 -0.00006 -0.00411 -0.34982 D3 -1.37898 -0.00001 -0.00403 -0.00006 -0.00409 -1.38306 D4 1.74534 -0.00001 -0.00414 -0.00007 -0.00421 1.74114 D5 0.70525 -0.00001 -0.00400 -0.00005 -0.00405 0.70120 D6 -2.45361 -0.00001 -0.00411 -0.00006 -0.00417 -2.45778 D7 3.11805 -0.00000 -0.00014 -0.00001 -0.00015 3.11790 D8 -0.03302 -0.00000 -0.00015 -0.00001 -0.00016 -0.03318 D9 -0.00689 -0.00000 -0.00003 -0.00000 -0.00003 -0.00692 D10 3.12523 -0.00000 -0.00004 0.00000 -0.00004 3.12518 D11 -3.12255 0.00000 0.00018 -0.00002 0.00016 -3.12238 D12 0.01273 0.00000 0.00020 -0.00001 0.00019 0.01292 D13 0.00233 0.00000 0.00007 -0.00002 0.00004 0.00238 D14 3.13761 0.00000 0.00009 -0.00002 0.00007 3.13768 D15 0.00650 0.00000 -0.00003 0.00003 -0.00000 0.00649 D16 3.11675 -0.00000 -0.00006 0.00004 -0.00002 3.11673 D17 -3.12564 0.00000 -0.00002 0.00002 0.00001 -3.12564 D18 -0.01539 -0.00000 -0.00005 0.00003 -0.00001 -0.01540 D19 3.13737 -0.00000 -0.00002 0.00000 -0.00002 3.13735 D20 -0.00130 -0.00000 0.00005 -0.00003 0.00003 -0.00127 D21 0.02722 0.00000 0.00000 -0.00001 -0.00000 0.02721 D22 -3.11145 0.00000 0.00008 -0.00004 0.00005 -3.11141 D23 0.66385 -0.00001 0.00059 -0.00014 0.00045 0.66431 D24 -2.47756 -0.00001 0.00062 -0.00015 0.00047 -2.47709 D25 -2.48077 -0.00001 0.00051 -0.00011 0.00040 -2.48037 D26 0.66100 -0.00001 0.00054 -0.00012 0.00042 0.66142 D27 -0.00324 0.00000 -0.00002 -0.00000 -0.00002 -0.00325 D28 -3.11884 -0.00000 0.00003 -0.00005 -0.00001 -3.11886 D29 3.14128 0.00000 0.00006 -0.00003 0.00003 3.14131 D30 0.02568 -0.00000 0.00011 -0.00008 0.00003 0.02571 D31 3.14151 0.00000 0.00001 -0.00001 0.00000 3.14152 D32 0.02691 0.00000 0.00007 -0.00005 0.00002 0.02692 D33 -0.00025 -0.00000 -0.00001 -0.00001 -0.00001 -0.00027 D34 -3.11486 -0.00000 0.00005 -0.00004 0.00000 -3.11486 D35 -3.14143 -0.00000 -0.00002 -0.00000 -0.00003 -3.14145 D36 0.02762 -0.00000 0.00003 -0.00004 -0.00001 0.02761 D37 0.00034 -0.00000 -0.00000 -0.00001 -0.00001 0.00033 D38 -3.11380 -0.00000 0.00005 -0.00004 0.00000 -3.11379 D39 0.00026 0.00000 0.00001 0.00002 0.00002 0.00028 D40 -3.13162 0.00000 -0.00000 0.00002 0.00002 -3.13160 D41 3.11487 0.00000 -0.00005 0.00006 0.00001 3.11488 D42 -0.01700 0.00000 -0.00006 0.00006 0.00000 -0.01700 D43 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D44 3.14157 -0.00000 0.00006 -0.00003 0.00003 -3.14159 D45 3.13178 -0.00000 0.00001 -0.00002 -0.00000 3.13177 D46 -0.00950 -0.00000 0.00007 -0.00004 0.00003 -0.00947 D47 0.00043 -0.00000 -0.00001 -0.00001 -0.00002 0.00041 D48 3.13160 0.00000 0.00000 -0.00000 0.00000 3.13160 D49 -3.14149 -0.00000 -0.00007 0.00002 -0.00006 -3.14155 D50 -0.01032 0.00000 -0.00006 0.00002 -0.00004 -0.01035 D51 0.00082 0.00000 0.00093 -0.00017 0.00076 0.00158 D52 -3.14091 0.00000 0.00077 -0.00007 0.00070 -3.14021 D53 -3.14044 0.00000 0.00099 -0.00019 0.00080 -3.13964 D54 0.00101 0.00000 0.00083 -0.00009 0.00073 0.00175 D55 -0.00044 0.00000 0.00001 0.00002 0.00003 -0.00041 D56 3.11375 0.00000 -0.00004 0.00005 0.00001 3.11376 D57 -3.13177 -0.00000 -0.00000 0.00001 0.00001 -3.13176 D58 -0.01758 0.00000 -0.00006 0.00005 -0.00001 -0.01759 D59 1.04174 -0.00000 0.00020 -0.00017 0.00003 1.04176 D60 -3.14143 -0.00000 0.00012 -0.00013 -0.00001 -3.14144 D61 -1.04114 -0.00000 0.00018 -0.00017 0.00001 -1.04112 D62 -2.09999 0.00000 0.00003 -0.00007 -0.00003 -2.10003 D63 0.00003 0.00000 -0.00004 -0.00003 -0.00007 -0.00004 D64 2.10032 0.00000 0.00002 -0.00007 -0.00005 2.10027 D65 0.00273 -0.00000 -0.00005 0.00003 -0.00002 0.00271 D66 -3.13256 -0.00000 -0.00007 0.00002 -0.00005 -3.13261 D67 3.11843 0.00000 -0.00010 0.00007 -0.00002 3.11841 D68 -0.01686 -0.00000 -0.00012 0.00007 -0.00005 -0.01691 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006701 0.001800 NO RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-6.154004D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023598 -0.030952 -0.133012 2 6 0 0.010553 -0.015999 1.374001 3 6 0 1.201475 -0.030971 2.103877 4 6 0 1.197103 0.010746 3.490719 5 6 0 -0.004248 0.061655 4.208620 6 6 0 -0.010566 0.100841 5.688946 7 6 0 0.952368 0.835658 6.397844 8 6 0 0.947694 0.873290 7.780703 9 6 0 -0.020167 0.177237 8.513337 10 6 0 -0.982383 -0.556673 7.813520 11 6 0 -0.976891 -0.593912 6.426540 12 1 0 -1.717395 -1.190812 5.908361 13 1 0 -1.740618 -1.114748 8.347904 14 6 0 0.017157 0.249304 10.006543 15 8 0 0.871692 0.902069 10.575882 16 6 0 -1.028655 -0.504899 10.804719 17 1 0 -0.983819 -1.576500 10.593516 18 1 0 -0.846253 -0.337599 11.863983 19 1 0 -2.035607 -0.163276 10.551300 20 1 0 1.686933 1.448912 8.322914 21 1 0 1.696873 1.403014 5.852635 22 6 0 -1.196739 0.070442 3.477310 23 6 0 -1.186640 0.033918 2.088773 24 1 0 -2.128614 0.050412 1.551136 25 1 0 -2.144726 0.130731 3.998592 26 1 0 2.138926 -0.025895 4.025101 27 1 0 2.149028 -0.085022 1.578266 28 1 0 -0.939049 -0.348590 -0.536740 29 1 0 0.236253 0.965137 -0.533879 30 1 0 0.791781 -0.705220 -0.517790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507144 0.000000 3 C 2.528056 1.396867 0.000000 4 C 3.809236 2.426749 1.387476 0.000000 5 C 4.342709 2.835721 2.427404 1.400435 0.000000 6 C 5.823550 4.316578 3.786706 2.509738 1.480858 7 C 6.653248 5.181827 4.387625 3.031790 2.511353 8 C 8.018634 6.535663 5.753994 4.382938 3.784801 9 C 8.648966 7.142016 6.528165 5.170702 4.306298 10 C 8.027188 6.538015 6.135603 4.874293 3.786077 11 C 6.659251 5.180461 4.873151 3.702824 2.508978 12 H 6.393319 4.992635 4.933471 3.972786 2.718945 13 H 8.730006 7.273869 6.987014 5.786984 4.640321 14 C 10.143430 8.636620 7.995830 6.626096 5.800998 15 O 10.782867 9.287574 8.529607 7.148419 6.481944 16 C 10.998447 9.500390 8.994595 7.662538 6.699173 17 H 10.884025 9.403371 8.901581 7.597730 6.664083 18 H 12.032396 10.529827 9.977318 8.626019 7.711871 19 H 10.881744 9.403790 9.047384 7.767400 6.663828 20 H 8.744106 7.296822 6.411096 5.065409 4.659613 21 H 6.378408 4.991536 4.044122 2.786903 2.719530 22 C 3.812340 2.426713 2.765508 2.394624 1.398902 23 C 2.530853 1.395229 2.389045 2.765542 2.427462 24 H 2.734043 2.147515 3.376631 3.850188 3.402246 25 H 4.668825 3.399299 3.848786 3.382329 2.151866 26 H 4.665249 3.399765 2.137743 1.083484 2.152798 27 H 2.729258 2.149317 1.084917 2.138413 3.402481 28 H 1.091137 2.159466 3.414028 4.573040 4.853926 29 H 1.094582 2.157215 2.980208 4.246349 4.833779 30 H 1.092152 2.159679 2.737808 4.092069 4.853937 6 7 8 9 10 6 C 0.000000 7 C 1.403472 0.000000 8 C 2.427011 1.383379 0.000000 9 C 2.825440 2.419639 1.399284 0.000000 10 C 2.427048 2.772361 2.402304 1.397937 0.000000 11 C 1.400182 2.401361 2.773169 2.421717 1.387490 12 H 2.151691 3.387300 3.856018 3.396769 2.138224 13 H 3.397174 3.854736 3.391317 2.157903 1.082559 14 C 4.320237 3.773743 2.491911 1.495410 2.541265 15 O 5.030158 4.179345 2.796361 2.361120 3.632653 16 C 5.251148 5.014189 3.866527 2.594762 2.992005 17 H 5.274040 5.212580 4.200492 2.886410 2.961153 18 H 6.246733 5.872840 4.621436 3.489169 4.058667 19 H 5.273806 5.213162 4.201281 2.886389 2.959642 20 H 3.411244 2.149782 1.082501 2.137196 3.377440 21 H 2.153555 1.083252 2.135257 3.395599 3.855367 22 C 2.509834 3.705905 4.874664 5.172745 4.386563 23 C 3.787991 4.877113 6.136611 6.531173 5.758753 24 H 4.648671 5.796519 6.996306 7.275567 6.395298 25 H 2.722651 3.980618 4.941540 4.989873 4.046880 26 H 2.721169 2.789283 4.041300 4.984697 4.937247 27 H 4.647159 5.050542 6.389976 7.271134 6.993324 28 H 6.310566 7.284803 8.615837 9.111791 8.352965 29 H 6.287406 6.969818 8.345469 9.085079 8.572050 30 H 6.310076 7.087036 8.448726 9.110392 8.519415 11 12 13 14 15 11 C 0.000000 12 H 1.083118 0.000000 13 H 2.132179 2.440839 0.000000 14 C 3.809930 4.677360 2.775156 0.000000 15 O 4.782495 5.733173 3.981909 1.216750 0.000000 16 C 4.379390 4.991910 2.629591 1.516453 2.375551 17 H 4.281263 4.757895 2.414277 2.163342 3.096213 18 H 5.445048 6.079168 3.710345 2.130731 2.479378 19 H 4.280183 4.765917 2.418113 2.163520 3.096441 20 H 3.855558 4.938386 4.280314 2.657408 2.457543 21 H 3.386163 4.288154 4.937797 4.626818 4.820886 22 C 3.031115 2.787804 5.042139 6.643524 7.440413 23 C 4.387982 4.046099 6.387726 8.011654 8.776186 24 H 5.050859 4.549192 6.906822 8.725697 9.548465 25 H 2.789960 2.361420 4.542140 6.386178 7.276983 26 H 3.974653 4.446899 5.909576 6.352581 6.736448 27 H 5.791036 5.909460 7.875130 8.700144 9.141282 28 H 6.967703 6.546334 8.953570 10.603425 11.328429 29 H 7.235315 7.068756 9.333810 10.566973 11.128098 30 H 7.166889 6.915720 9.229370 10.595883 11.209787 16 17 18 19 20 16 C 0.000000 17 H 1.093136 0.000000 18 H 1.087795 1.779856 0.000000 19 H 1.093106 1.762170 1.779912 0.000000 20 H 4.165471 4.630515 4.706147 4.628407 0.000000 21 H 5.965884 6.208025 6.755260 6.201784 2.470726 22 C 7.351884 7.307403 8.403905 7.127388 5.804794 23 C 8.734014 8.658246 9.788187 8.507290 7.008862 24 H 9.335260 9.258619 10.399510 9.003180 7.897543 25 H 6.926255 6.910525 7.985595 6.560208 5.926127 26 H 7.498415 7.436396 8.393838 7.748346 4.566240 27 H 9.767364 9.659916 10.715945 9.901143 6.932299 28 H 11.342891 11.197873 12.401075 11.143672 9.413835 29 H 11.503252 11.478998 12.513030 11.371713 8.987842 30 H 11.469670 11.285964 12.495063 11.437332 9.143283 21 22 23 24 25 21 H 0.000000 22 C 3.973778 0.000000 23 C 4.935152 1.389054 0.000000 24 H 5.913271 2.139845 1.084730 0.000000 25 H 4.451299 1.083535 2.138857 2.448826 0.000000 26 H 2.361582 3.381719 3.848680 4.933379 4.286597 27 H 4.548508 3.850286 3.376603 4.279872 4.933645 28 H 7.130240 4.044081 2.664758 2.435877 4.717271 29 H 6.566027 4.352423 3.125716 3.282774 5.187349 30 H 6.770978 4.529535 3.354795 3.657888 5.451568 26 27 28 29 30 26 H 0.000000 27 H 2.447571 0.000000 28 H 5.512574 3.752192 0.000000 29 H 5.038513 3.036890 1.762731 0.000000 30 H 4.786872 2.572977 1.767291 1.760387 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811687 0.040356 -0.002257 2 6 0 -4.304629 0.035278 0.013018 3 6 0 -3.593767 -1.069478 0.487811 4 6 0 -2.206498 -1.091671 0.478788 5 6 0 -1.469183 -0.001800 -0.000552 6 6 0 0.011529 -0.021962 -0.005844 7 6 0 0.718512 -1.195062 -0.312023 8 6 0 2.101730 -1.215419 -0.317459 9 6 0 2.836646 -0.063316 -0.016538 10 6 0 2.138746 1.108709 0.289272 11 6 0 0.751402 1.128193 0.294557 12 1 0 0.234113 2.041990 0.560131 13 1 0 2.674697 2.016359 0.535975 14 6 0 4.330148 -0.136339 -0.035749 15 8 0 4.897818 -1.177171 -0.309428 16 6 0 5.130750 1.109284 0.291494 17 1 0 4.899551 1.469487 1.297350 18 1 0 6.189896 0.869459 0.228303 19 1 0 4.899247 1.917737 -0.406854 20 1 0 2.642680 -2.120283 -0.563229 21 1 0 0.172119 -2.093358 -0.572703 22 6 0 -2.181566 1.106732 -0.470227 23 6 0 -3.570525 1.121686 -0.463922 24 1 0 -4.093050 1.993463 -0.842884 25 1 0 -1.644589 1.959584 -0.868153 26 1 0 -1.687588 -1.955760 0.876307 27 1 0 -4.134953 -1.924225 0.879692 28 1 0 -6.206056 1.055054 -0.076012 29 1 0 -6.197755 -0.525794 -0.855800 30 1 0 -6.220492 -0.417480 0.901104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342876 0.2019814 0.1887756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4574856525 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000032 -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) = -655.459120257 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.000004779 -0.000000376 -0.000011039 2 6 0.000007560 -0.000005399 0.000003832 3 6 -0.000001213 -0.000009211 -0.000034845 4 6 -0.000007101 0.000008002 0.000031046 5 6 0.000005074 -0.000000779 0.000046469 6 6 -0.000002138 -0.000002727 -0.000036810 7 6 -0.000001323 -0.000008217 -0.000051588 8 6 -0.000013033 -0.000010310 0.000072149 9 6 -0.000015832 -0.000021253 -0.000113464 10 6 0.000022510 0.000017303 0.000074323 11 6 0.000005440 0.000009367 -0.000056397 12 1 -0.000002113 0.000002579 0.000009503 13 1 0.000000737 0.000001140 -0.000013507 14 6 0.000030938 0.000055857 0.000122994 15 8 -0.000024489 -0.000029756 -0.000035500 16 6 -0.000003478 -0.000018769 -0.000016123 17 1 -0.000002770 0.000008778 0.000003265 18 1 -0.000002361 -0.000000599 -0.000004189 19 1 0.000008930 0.000000832 0.000001653 20 1 -0.000001312 -0.000001634 -0.000015982 21 1 0.000001557 -0.000002556 0.000009566 22 6 0.000002663 -0.000001827 0.000021860 23 6 -0.000004843 0.000009414 -0.000026578 24 1 0.000002863 0.000000872 0.000010656 25 1 0.000000601 -0.000001824 -0.000005833 26 1 -0.000001010 -0.000000498 -0.000006005 27 1 -0.000004209 -0.000001485 0.000010285 28 1 0.000006503 -0.000001826 0.000003090 29 1 -0.000009343 -0.000005532 0.000001898 30 1 -0.000003589 0.000010436 0.000005271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122994 RMS 0.000026452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072773 RMS 0.000011615 Search for a local minimum. Step number 12 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 DE= -9.98D-08 DEPred=-6.15D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.02D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00044 0.00406 0.00813 0.01946 0.02478 Eigenvalues --- 0.02675 0.02681 0.02731 0.02737 0.02769 Eigenvalues --- 0.02774 0.02782 0.02784 0.02790 0.02810 Eigenvalues --- 0.02820 0.02830 0.02841 0.02850 0.02855 Eigenvalues --- 0.02858 0.02867 0.03717 0.07059 0.07096 Eigenvalues --- 0.07148 0.07365 0.15211 0.15402 0.15980 Eigenvalues --- 0.15994 0.15996 0.15996 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16076 0.16389 Eigenvalues --- 0.16819 0.21535 0.22002 0.22009 0.22953 Eigenvalues --- 0.23045 0.24002 0.24910 0.24959 0.25002 Eigenvalues --- 0.25008 0.25328 0.26898 0.30205 0.31395 Eigenvalues --- 0.32146 0.32171 0.32182 0.32205 0.32497 Eigenvalues --- 0.32823 0.33222 0.33257 0.33390 0.33706 Eigenvalues --- 0.33741 0.33751 0.33765 0.35688 0.36751 Eigenvalues --- 0.49817 0.49836 0.50047 0.50665 0.54546 Eigenvalues --- 0.54957 0.55014 0.55894 0.56411 0.56664 Eigenvalues --- 0.56851 0.57291 0.84161 1.13319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.26168006D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00223543 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84809 0.00000 -0.00001 0.00000 -0.00001 2.84808 R2 2.06195 -0.00001 0.00007 -0.00001 0.00005 2.06200 R3 2.06846 -0.00001 0.00007 -0.00001 0.00005 2.06851 R4 2.06387 -0.00001 -0.00002 -0.00002 -0.00003 2.06383 R5 2.63970 -0.00001 -0.00006 -0.00001 -0.00006 2.63963 R6 2.63660 0.00000 0.00009 -0.00001 0.00008 2.63668 R7 2.62195 0.00002 0.00002 0.00001 0.00003 2.62198 R8 2.05020 -0.00001 0.00003 -0.00001 0.00001 2.05021 R9 2.64644 -0.00001 -0.00008 0.00000 -0.00008 2.64636 R10 2.04749 -0.00000 0.00001 -0.00000 0.00001 2.04750 R11 2.79842 -0.00005 0.00033 -0.00005 0.00027 2.79869 R12 2.64354 -0.00000 0.00005 -0.00000 0.00004 2.64359 R13 2.65218 -0.00001 -0.00001 -0.00000 -0.00001 2.65217 R14 2.64596 -0.00001 0.00002 -0.00001 0.00000 2.64596 R15 2.61421 0.00004 -0.00012 0.00004 -0.00008 2.61413 R16 2.04705 -0.00001 0.00002 -0.00001 0.00002 2.04707 R17 2.64426 -0.00002 0.00011 -0.00004 0.00007 2.64433 R18 2.04563 -0.00001 0.00005 -0.00003 0.00003 2.04566 R19 2.64172 -0.00003 0.00015 -0.00006 0.00009 2.64180 R20 2.82591 0.00007 -0.00048 0.00021 -0.00027 2.82565 R21 2.62198 0.00004 -0.00014 0.00005 -0.00009 2.62189 R22 2.04574 -0.00001 0.00004 -0.00001 0.00002 2.04576 R23 2.04680 -0.00000 0.00002 -0.00000 0.00001 2.04681 R24 2.29932 -0.00005 0.00015 -0.00006 0.00009 2.29941 R25 2.86568 -0.00000 0.00005 -0.00003 0.00002 2.86570 R26 2.06573 -0.00001 0.00006 -0.00002 0.00004 2.06577 R27 2.05564 -0.00000 0.00001 -0.00001 0.00000 2.05564 R28 2.06567 -0.00001 0.00003 -0.00001 0.00002 2.06569 R29 2.62493 0.00002 -0.00012 0.00001 -0.00010 2.62483 R30 2.04758 -0.00000 0.00001 -0.00000 0.00001 2.04759 R31 2.04984 -0.00001 0.00004 -0.00001 0.00003 2.04987 A1 1.94467 -0.00000 0.00004 -0.00001 0.00003 1.94471 A2 1.93783 0.00000 -0.00008 0.00001 -0.00007 1.93776 A3 1.94389 -0.00000 0.00006 -0.00000 0.00006 1.94394 A4 1.87634 -0.00000 -0.00014 -0.00000 -0.00014 1.87619 A5 1.88647 0.00000 0.00005 0.00000 0.00005 1.88653 A6 1.87145 0.00000 0.00006 0.00000 0.00007 1.87152 A7 2.11178 0.00000 0.00011 0.00001 0.00012 2.11190 A8 2.11769 -0.00000 -0.00016 0.00001 -0.00015 2.11754 A9 2.05359 -0.00000 0.00004 -0.00002 0.00002 2.05362 A10 2.11678 0.00000 -0.00001 0.00001 -0.00001 2.11678 A11 2.08520 0.00001 -0.00009 0.00003 -0.00007 2.08513 A12 2.08117 -0.00001 0.00011 -0.00003 0.00007 2.08124 A13 2.11319 0.00000 -0.00005 0.00002 -0.00003 2.11316 A14 2.08200 -0.00001 0.00008 -0.00005 0.00003 2.08203 A15 2.08757 0.00000 -0.00003 0.00003 0.00000 2.08757 A16 2.11421 0.00000 -0.00004 0.00002 -0.00002 2.11419 A17 2.05274 -0.00000 0.00009 -0.00003 0.00006 2.05280 A18 2.11622 0.00000 -0.00005 0.00002 -0.00004 2.11618 A19 2.11279 0.00000 -0.00005 0.00002 -0.00003 2.11276 A20 2.11345 0.00000 -0.00005 0.00001 -0.00003 2.11342 A21 2.05694 -0.00001 0.00009 -0.00003 0.00006 2.05701 A22 2.11395 -0.00000 -0.00003 0.00001 -0.00002 2.11393 A23 2.08467 0.00001 -0.00010 0.00005 -0.00006 2.08461 A24 2.08426 -0.00001 0.00013 -0.00006 0.00008 2.08433 A25 2.10852 0.00000 -0.00000 -0.00000 -0.00001 2.10852 A26 2.10931 -0.00001 0.00019 -0.00006 0.00013 2.10944 A27 2.06531 0.00001 -0.00018 0.00006 -0.00013 2.06519 A28 2.06592 0.00000 -0.00002 0.00001 -0.00001 2.06591 A29 2.07324 -0.00001 0.00008 -0.00003 0.00005 2.07329 A30 2.14403 0.00000 -0.00006 0.00002 -0.00004 2.14399 A31 2.10806 0.00000 0.00000 -0.00000 -0.00000 2.10806 A32 2.10091 0.00001 -0.00017 0.00006 -0.00011 2.10079 A33 2.07417 -0.00001 0.00017 -0.00005 0.00012 2.07429 A34 2.11298 0.00000 -0.00004 0.00001 -0.00003 2.11295 A35 2.08663 0.00001 -0.00010 0.00005 -0.00005 2.08658 A36 2.08326 -0.00001 0.00014 -0.00006 0.00008 2.08333 A37 2.10669 -0.00000 0.00002 0.00000 0.00002 2.10671 A38 2.07646 -0.00002 0.00021 -0.00009 0.00012 2.07658 A39 2.10003 0.00003 -0.00023 0.00009 -0.00014 2.09989 A40 1.93646 0.00000 -0.00006 -0.00001 -0.00007 1.93639 A41 1.89696 0.00000 -0.00008 0.00004 -0.00004 1.89692 A42 1.93674 -0.00000 0.00016 -0.00004 0.00012 1.93686 A43 1.90925 -0.00000 0.00001 0.00000 0.00001 1.90926 A44 1.87482 0.00000 -0.00002 0.00001 -0.00001 1.87480 A45 1.90938 -0.00000 -0.00001 0.00000 -0.00001 1.90937 A46 2.11322 0.00000 -0.00005 0.00002 -0.00003 2.11319 A47 2.08823 0.00000 -0.00006 0.00003 -0.00003 2.08821 A48 2.08144 -0.00001 0.00010 -0.00005 0.00005 2.08149 A49 2.11681 0.00000 -0.00002 0.00001 -0.00001 2.11680 A50 2.08491 0.00001 -0.00009 0.00003 -0.00006 2.08485 A51 2.08144 -0.00001 0.00011 -0.00004 0.00008 2.08152 D1 2.80916 -0.00000 -0.00797 -0.00019 -0.00816 2.80100 D2 -0.34982 -0.00001 -0.00821 -0.00020 -0.00841 -0.35823 D3 -1.38306 -0.00001 -0.00817 -0.00019 -0.00837 -1.39143 D4 1.74114 -0.00001 -0.00841 -0.00021 -0.00862 1.73252 D5 0.70120 -0.00001 -0.00810 -0.00019 -0.00829 0.69291 D6 -2.45778 -0.00001 -0.00834 -0.00020 -0.00854 -2.46632 D7 3.11790 -0.00000 -0.00030 -0.00000 -0.00030 3.11760 D8 -0.03318 -0.00000 -0.00032 -0.00001 -0.00033 -0.03351 D9 -0.00692 -0.00000 -0.00006 0.00001 -0.00006 -0.00698 D10 3.12518 -0.00000 -0.00009 0.00000 -0.00008 3.12510 D11 -3.12238 0.00000 0.00032 0.00001 0.00033 -3.12206 D12 0.01292 0.00000 0.00037 0.00000 0.00037 0.01329 D13 0.00238 -0.00000 0.00009 -0.00000 0.00009 0.00246 D14 3.13768 0.00000 0.00014 -0.00001 0.00013 3.13781 D15 0.00649 0.00000 -0.00001 -0.00000 -0.00001 0.00648 D16 3.11673 0.00000 -0.00005 -0.00002 -0.00006 3.11666 D17 -3.12564 0.00000 0.00002 0.00000 0.00002 -3.12562 D18 -0.01540 0.00000 -0.00002 -0.00001 -0.00004 -0.01544 D19 3.13735 -0.00000 -0.00004 0.00000 -0.00004 3.13731 D20 -0.00127 -0.00000 0.00006 -0.00001 0.00005 -0.00122 D21 0.02721 -0.00000 -0.00001 0.00002 0.00001 0.02723 D22 -3.11141 -0.00000 0.00009 0.00001 0.00010 -3.11130 D23 0.66431 -0.00001 0.00091 -0.00063 0.00028 0.66459 D24 -2.47709 -0.00001 0.00094 -0.00063 0.00030 -2.47679 D25 -2.48037 -0.00001 0.00081 -0.00062 0.00018 -2.48018 D26 0.66142 -0.00001 0.00084 -0.00063 0.00021 0.66163 D27 -0.00325 0.00000 -0.00003 0.00001 -0.00002 -0.00328 D28 -3.11886 -0.00000 -0.00003 0.00001 -0.00002 -3.11888 D29 3.14131 -0.00000 0.00007 0.00000 0.00007 3.14138 D30 0.02571 -0.00000 0.00007 0.00000 0.00007 0.02578 D31 3.14152 -0.00000 0.00000 0.00001 0.00001 3.14152 D32 0.02692 -0.00000 0.00003 0.00001 0.00005 0.02697 D33 -0.00027 -0.00000 -0.00003 0.00001 -0.00002 -0.00028 D34 -3.11486 -0.00000 0.00001 0.00001 0.00002 -3.11483 D35 -3.14145 -0.00000 -0.00006 0.00000 -0.00005 -3.14151 D36 0.02761 -0.00000 -0.00002 0.00001 -0.00001 0.02760 D37 0.00033 -0.00000 -0.00003 -0.00000 -0.00003 0.00030 D38 -3.11379 -0.00000 0.00001 0.00001 0.00001 -3.11378 D39 0.00028 0.00000 0.00005 -0.00001 0.00004 0.00032 D40 -3.13160 0.00000 0.00004 -0.00000 0.00004 -3.13156 D41 3.11488 0.00000 0.00001 -0.00001 -0.00000 3.11488 D42 -0.01700 0.00000 0.00000 -0.00001 -0.00000 -0.01700 D43 -0.00035 0.00000 -0.00001 0.00000 -0.00001 -0.00035 D44 -3.14159 -0.00000 0.00006 -0.00002 0.00004 -3.14155 D45 3.13177 -0.00000 -0.00000 -0.00000 -0.00001 3.13177 D46 -0.00947 -0.00000 0.00007 -0.00002 0.00004 -0.00943 D47 0.00041 -0.00000 -0.00004 0.00000 -0.00004 0.00037 D48 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D49 -3.14155 -0.00000 -0.00012 0.00002 -0.00009 3.14154 D50 -0.01035 0.00000 -0.00007 0.00002 -0.00005 -0.01040 D51 0.00158 -0.00000 0.00152 -0.00020 0.00133 0.00291 D52 -3.14021 0.00000 0.00140 -0.00009 0.00131 -3.13890 D53 -3.13964 -0.00000 0.00160 -0.00022 0.00138 -3.13827 D54 0.00175 0.00000 0.00147 -0.00011 0.00136 0.00311 D55 -0.00041 0.00000 0.00006 -0.00001 0.00006 -0.00035 D56 3.11376 0.00000 0.00003 -0.00001 0.00001 3.11378 D57 -3.13176 -0.00000 0.00002 -0.00000 0.00002 -3.13174 D58 -0.01759 0.00000 -0.00002 -0.00001 -0.00003 -0.01762 D59 1.04176 -0.00000 0.00006 -0.00005 0.00001 1.04178 D60 -3.14144 -0.00000 -0.00002 -0.00003 -0.00005 -3.14148 D61 -1.04112 -0.00000 0.00002 -0.00003 -0.00001 -1.04113 D62 -2.10003 0.00000 -0.00007 0.00006 -0.00001 -2.10003 D63 -0.00004 0.00000 -0.00014 0.00008 -0.00006 -0.00011 D64 2.10027 0.00000 -0.00011 0.00008 -0.00002 2.10025 D65 0.00271 0.00000 -0.00004 -0.00000 -0.00005 0.00266 D66 -3.13261 -0.00000 -0.00009 0.00000 -0.00009 -3.13270 D67 3.11841 0.00000 -0.00005 -0.00000 -0.00005 3.11836 D68 -0.01691 0.00000 -0.00010 0.00000 -0.00009 -0.01700 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014558 0.001800 NO RMS Displacement 0.002235 0.001200 NO Predicted change in Energy=-1.130895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023635 -0.030949 -0.132996 2 6 0 0.010696 -0.016238 1.374017 3 6 0 1.201538 -0.032102 2.103940 4 6 0 1.197117 0.009748 3.490794 5 6 0 -0.004223 0.061701 4.208555 6 6 0 -0.010619 0.100982 5.689023 7 6 0 0.952692 0.835314 6.397900 8 6 0 0.947964 0.873033 7.780714 9 6 0 -0.020323 0.177505 8.513351 10 6 0 -0.982911 -0.555960 7.813487 11 6 0 -0.977382 -0.593229 6.426557 12 1 0 -1.718144 -1.189736 5.908282 13 1 0 -1.741432 -1.113580 8.347965 14 6 0 0.016856 0.249634 10.006415 15 8 0 0.870840 0.903139 10.575829 16 6 0 -1.028320 -0.505344 10.804708 17 1 0 -0.982559 -1.576940 10.593561 18 1 0 -0.845949 -0.337808 11.863941 19 1 0 -2.035620 -0.164642 10.551386 20 1 0 1.687421 1.448272 8.323063 21 1 0 1.697492 1.402232 5.852621 22 6 0 -1.196704 0.071334 3.477193 23 6 0 -1.186547 0.034641 2.088716 24 1 0 -2.128450 0.051718 1.550941 25 1 0 -2.144652 0.132425 3.998464 26 1 0 2.138863 -0.027662 4.025271 27 1 0 2.149044 -0.086993 1.578318 28 1 0 -0.936668 -0.355773 -0.536661 29 1 0 0.228549 0.966843 -0.533738 30 1 0 0.796862 -0.699266 -0.518001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507140 0.000000 3 C 2.528110 1.396833 0.000000 4 C 3.809274 2.426729 1.387492 0.000000 5 C 4.342629 2.835649 2.427357 1.400392 0.000000 6 C 5.823614 4.316650 3.786800 2.509813 1.481002 7 C 6.653282 5.181882 4.387759 3.031925 2.511453 8 C 8.018627 6.535675 5.754071 4.383007 3.784870 9 C 8.648970 7.142029 6.528202 5.170723 4.306383 10 C 8.027164 6.537991 6.135566 4.874241 3.786142 11 C 6.659273 5.180480 4.873148 3.702800 2.509084 12 H 6.393248 4.992549 4.933323 3.972626 2.718950 13 H 8.730078 7.273931 6.987025 5.786972 4.640463 14 C 10.143294 8.636494 7.995746 6.626000 5.800943 15 O 10.782820 9.287543 8.529768 7.148589 6.481970 16 C 10.998410 9.500354 8.994420 7.662325 6.699220 17 H 10.884003 9.403315 8.901150 7.597227 6.664126 18 H 12.032325 10.529756 9.977138 8.625804 7.711877 19 H 10.881839 9.403911 9.047436 7.767429 6.664031 20 H 8.744210 7.296947 6.411324 5.065626 4.659765 21 H 6.378355 4.991516 4.044242 2.787044 2.719524 22 C 3.812237 2.426692 2.765517 2.394652 1.398926 23 C 2.530780 1.395269 2.389066 2.765556 2.427414 24 H 2.733851 2.147525 3.376633 3.850219 3.402257 25 H 4.668738 3.399316 3.848802 3.382336 2.151877 26 H 4.665338 3.399761 2.137782 1.083490 2.152765 27 H 2.729304 2.149250 1.084924 2.138478 3.402472 28 H 1.091164 2.159508 3.413131 4.572422 4.853948 29 H 1.094611 2.157183 2.983612 4.248648 4.833509 30 H 1.092134 2.159702 2.735589 4.090641 4.853982 6 7 8 9 10 6 C 0.000000 7 C 1.403467 0.000000 8 C 2.426956 1.383337 0.000000 9 C 2.825381 2.419628 1.399319 0.000000 10 C 2.426988 2.772379 2.402368 1.397983 0.000000 11 C 1.400184 2.401404 2.773197 2.421715 1.387442 12 H 2.151666 3.387317 3.856053 3.396811 2.138234 13 H 3.397183 3.854769 3.391350 2.157886 1.082572 14 C 4.320038 3.773618 2.491853 1.495268 2.541151 15 O 5.030040 4.179281 2.796341 2.361045 3.632616 16 C 5.251056 5.014153 3.866543 2.594737 2.991994 17 H 5.273953 5.212268 4.200166 2.886391 2.961623 18 H 6.246593 5.872727 4.621363 3.489078 4.058636 19 H 5.273875 5.213575 4.201804 2.886533 2.959293 20 H 3.411261 2.149836 1.082516 2.137159 3.377468 21 H 2.153523 1.083260 2.135272 3.395633 3.855395 22 C 2.509953 3.705954 4.874691 5.172816 4.386644 23 C 3.788062 4.877139 6.136602 6.531188 5.758757 24 H 4.648802 5.796591 6.996353 7.275656 6.395390 25 H 2.722696 3.980563 4.941476 4.989890 4.046964 26 H 2.721194 2.789463 4.041392 4.984681 4.937120 27 H 4.647298 5.050770 6.390146 7.271230 6.993312 28 H 6.310731 7.285363 8.616295 9.111903 8.352675 29 H 6.287262 6.970601 8.346045 9.084866 8.571040 30 H 6.310275 7.085824 8.447700 9.110534 8.520670 11 12 13 14 15 11 C 0.000000 12 H 1.083124 0.000000 13 H 2.132217 2.440983 0.000000 14 C 3.809765 4.677254 2.774956 0.000000 15 O 4.782416 5.733146 3.981771 1.216795 0.000000 16 C 4.379330 4.991918 2.629461 1.516461 2.375503 17 H 4.281546 4.758450 2.415220 2.163317 3.096158 18 H 5.444967 6.079176 3.710229 2.130710 2.479223 19 H 4.279927 4.765504 2.417042 2.163625 3.096491 20 H 3.855598 4.938434 4.280274 2.657292 2.457424 21 H 3.386180 4.288119 4.937839 4.626773 4.820907 22 C 3.031252 2.787900 5.042338 6.643437 7.440247 23 C 4.388033 4.046082 6.387841 8.011514 8.776003 24 H 5.050994 4.549284 6.907043 8.725626 9.548260 25 H 2.790112 2.361657 4.542387 6.386026 7.276601 26 H 3.974547 4.446645 5.909450 6.352472 6.736772 27 H 5.791048 5.909296 7.875139 8.700136 9.141629 28 H 6.967384 6.545494 8.953128 10.603404 11.328698 29 H 7.234210 7.066829 9.332397 10.566647 11.128301 30 H 7.168407 6.918304 9.231465 10.595855 11.209203 16 17 18 19 20 16 C 0.000000 17 H 1.093159 0.000000 18 H 1.087797 1.779881 0.000000 19 H 1.093116 1.762186 1.779917 0.000000 20 H 4.165385 4.629889 4.705940 4.629034 0.000000 21 H 5.965908 6.207628 6.755205 6.202387 2.470891 22 C 7.352101 7.307896 8.404045 7.127669 5.804876 23 C 8.734137 8.658590 9.788246 8.507492 7.008932 24 H 9.335568 9.259296 10.399736 9.003524 7.897650 25 H 6.926609 6.911418 7.985830 6.560559 5.926077 26 H 7.498000 7.435454 8.393453 7.748242 4.566530 27 H 9.767136 9.659269 10.715733 9.901182 6.932656 28 H 11.342726 11.197106 12.400947 11.144013 9.414623 29 H 11.502496 11.478431 12.512358 11.370431 8.989048 30 H 11.470512 11.287314 12.495678 11.438536 9.141631 21 22 23 24 25 21 H 0.000000 22 C 3.973703 0.000000 23 C 4.935075 1.388999 0.000000 24 H 5.913220 2.139856 1.084746 0.000000 25 H 4.451110 1.083541 2.138846 2.448907 0.000000 26 H 2.361909 3.381745 3.848699 4.933414 4.286589 27 H 4.548775 3.850302 3.376607 4.279830 4.933668 28 H 7.131080 4.044881 2.665983 2.438129 4.718572 29 H 6.567567 4.349810 3.122301 3.277008 5.183550 30 H 6.768475 4.530972 3.356710 3.660866 5.453684 26 27 28 29 30 26 H 0.000000 27 H 2.447693 0.000000 28 H 5.511604 3.750600 0.000000 29 H 5.042113 3.042967 1.762684 0.000000 30 H 4.784698 2.568624 1.767332 1.760439 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811667 0.040354 -0.002418 2 6 0 -4.304616 0.035248 0.013194 3 6 0 -3.593756 -1.069266 0.488453 4 6 0 -2.206472 -1.091475 0.479350 5 6 0 -1.469244 -0.001851 -0.000559 6 6 0 0.011612 -0.021990 -0.005899 7 6 0 0.718564 -1.195164 -0.311842 8 6 0 2.101740 -1.215516 -0.317320 9 6 0 2.836671 -0.063321 -0.016625 10 6 0 2.138735 1.108790 0.288988 11 6 0 0.751440 1.128261 0.294253 12 1 0 0.234062 2.042070 0.559643 13 1 0 2.674791 2.016446 0.535493 14 6 0 4.330035 -0.136240 -0.035901 15 8 0 4.897804 -1.176752 -0.310789 16 6 0 5.130727 1.108964 0.292754 17 1 0 4.899523 1.467973 1.299061 18 1 0 6.189847 0.869089 0.229304 19 1 0 4.899352 1.918317 -0.404609 20 1 0 2.642819 -2.120365 -0.562924 21 1 0 0.172092 -2.093477 -0.572333 22 6 0 -2.181629 1.106520 -0.470682 23 6 0 -3.570533 1.121495 -0.464260 24 1 0 -4.093159 1.993121 -0.843475 25 1 0 -1.644621 1.959164 -0.869028 26 1 0 -1.687509 -1.955344 0.877294 27 1 0 -4.134996 -1.923781 0.880785 28 1 0 -6.206125 1.055588 -0.068312 29 1 0 -6.197423 -0.518962 -0.860632 30 1 0 -6.220719 -0.424675 0.897126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342623 0.2019786 0.1887796 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4569313229 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000085 0.000000 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459120408 A.U. after 8 cycles NFock= 8 Conv=0.87D-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 0.000007403 0.000002177 -0.000021856 2 6 0.000004502 -0.000007848 0.000005812 3 6 0.000001731 -0.000009556 -0.000061678 4 6 -0.000003452 0.000008410 0.000046208 5 6 0.000004187 -0.000000838 0.000135380 6 6 -0.000004285 -0.000006631 -0.000118147 7 6 -0.000001041 -0.000005441 -0.000090437 8 6 -0.000027990 -0.000015558 0.000134748 9 6 -0.000028354 -0.000037503 -0.000199642 10 6 0.000043240 0.000028171 0.000137427 11 6 0.000008893 0.000008425 -0.000098869 12 1 -0.000002952 0.000005100 0.000016044 13 1 0.000002855 0.000001640 -0.000026908 14 6 0.000055417 0.000102386 0.000217220 15 8 -0.000043394 -0.000057298 -0.000062495 16 6 -0.000007822 -0.000038147 -0.000027935 17 1 -0.000006417 0.000019234 0.000006917 18 1 -0.000003967 -0.000000909 -0.000006484 19 1 0.000018359 0.000002587 0.000001810 20 1 -0.000003205 -0.000002005 -0.000031418 21 1 0.000002015 -0.000005522 0.000016652 22 6 0.000000248 0.000002480 0.000039257 23 6 -0.000005522 0.000008253 -0.000055292 24 1 0.000005600 0.000002818 0.000020958 25 1 0.000002564 -0.000005803 -0.000009081 26 1 -0.000003346 0.000001188 -0.000009153 27 1 -0.000007396 -0.000001675 0.000020284 28 1 0.000012083 0.000000615 0.000006984 29 1 -0.000010990 -0.000013552 0.000004178 30 1 -0.000008961 0.000014803 0.000009517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217220 RMS 0.000049683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131595 RMS 0.000022306 Search for a local minimum. Step number 13 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.51D-07 DEPred=-1.13D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.08D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00022 0.00403 0.00761 0.01946 0.02542 Eigenvalues --- 0.02678 0.02682 0.02731 0.02738 0.02769 Eigenvalues --- 0.02774 0.02783 0.02785 0.02795 0.02808 Eigenvalues --- 0.02819 0.02836 0.02844 0.02851 0.02856 Eigenvalues --- 0.02858 0.02867 0.03680 0.07058 0.07095 Eigenvalues --- 0.07147 0.07374 0.15214 0.15460 0.15981 Eigenvalues --- 0.15994 0.15996 0.15996 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16085 0.16389 Eigenvalues --- 0.17145 0.20806 0.22002 0.22009 0.22957 Eigenvalues --- 0.23030 0.23996 0.24917 0.24949 0.25002 Eigenvalues --- 0.25012 0.25342 0.26356 0.30230 0.31396 Eigenvalues --- 0.32147 0.32171 0.32182 0.32208 0.32534 Eigenvalues --- 0.32792 0.33221 0.33257 0.33378 0.33710 Eigenvalues --- 0.33742 0.33763 0.33772 0.35233 0.36703 Eigenvalues --- 0.49817 0.49836 0.49990 0.50449 0.54732 Eigenvalues --- 0.54870 0.54990 0.55708 0.56365 0.56495 Eigenvalues --- 0.56834 0.56847 0.89524 1.27527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.13216681D-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: 2.53573 -1.53573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00347533 RMS(Int)= 0.00001932 Iteration 2 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84808 0.00000 -0.00001 0.00000 -0.00001 2.84807 R2 2.06200 -0.00001 0.00008 -0.00002 0.00006 2.06206 R3 2.06851 -0.00002 0.00008 -0.00002 0.00006 2.06858 R4 2.06383 -0.00002 -0.00005 -0.00002 -0.00007 2.06376 R5 2.63963 -0.00000 -0.00010 -0.00001 -0.00011 2.63952 R6 2.63668 0.00000 0.00012 -0.00001 0.00010 2.63678 R7 2.62198 0.00004 0.00005 0.00002 0.00006 2.62204 R8 2.05021 -0.00002 0.00002 -0.00002 0.00000 2.05021 R9 2.64636 -0.00001 -0.00012 -0.00001 -0.00014 2.64622 R10 2.04750 -0.00001 0.00002 -0.00001 0.00001 2.04751 R11 2.79869 -0.00013 0.00042 -0.00009 0.00032 2.79901 R12 2.64359 -0.00000 0.00007 -0.00002 0.00005 2.64364 R13 2.65217 -0.00001 -0.00002 -0.00002 -0.00004 2.65213 R14 2.64596 -0.00002 0.00000 -0.00003 -0.00003 2.64594 R15 2.61413 0.00007 -0.00012 0.00005 -0.00007 2.61406 R16 2.04707 -0.00001 0.00002 -0.00001 0.00001 2.04708 R17 2.64433 -0.00004 0.00010 -0.00007 0.00003 2.64436 R18 2.04566 -0.00002 0.00004 -0.00002 0.00002 2.04568 R19 2.64180 -0.00006 0.00013 -0.00009 0.00005 2.64185 R20 2.82565 0.00013 -0.00041 0.00025 -0.00016 2.82549 R21 2.62189 0.00008 -0.00014 0.00006 -0.00008 2.62181 R22 2.04576 -0.00002 0.00004 -0.00002 0.00002 2.04578 R23 2.04681 -0.00001 0.00002 -0.00001 0.00001 2.04682 R24 2.29941 -0.00009 0.00013 -0.00008 0.00005 2.29946 R25 2.86570 -0.00000 0.00003 -0.00002 0.00001 2.86570 R26 2.06577 -0.00002 0.00006 -0.00003 0.00004 2.06581 R27 2.05564 -0.00001 0.00000 -0.00001 -0.00000 2.05563 R28 2.06569 -0.00002 0.00003 -0.00002 0.00001 2.06570 R29 2.62483 0.00003 -0.00016 0.00002 -0.00014 2.62469 R30 2.04759 -0.00001 0.00002 -0.00001 0.00001 2.04760 R31 2.04987 -0.00002 0.00005 -0.00002 0.00003 2.04990 A1 1.94471 -0.00000 0.00005 -0.00001 0.00004 1.94475 A2 1.93776 0.00000 -0.00011 0.00001 -0.00010 1.93766 A3 1.94394 -0.00000 0.00009 -0.00001 0.00008 1.94402 A4 1.87619 -0.00000 -0.00022 0.00000 -0.00022 1.87597 A5 1.88653 0.00000 0.00008 0.00000 0.00008 1.88661 A6 1.87152 0.00000 0.00010 0.00001 0.00011 1.87163 A7 2.11190 0.00000 0.00019 0.00001 0.00019 2.11209 A8 2.11754 0.00000 -0.00023 0.00001 -0.00021 2.11733 A9 2.05362 -0.00001 0.00003 -0.00002 0.00002 2.05363 A10 2.11678 0.00000 -0.00001 0.00001 -0.00000 2.11677 A11 2.08513 0.00001 -0.00011 0.00004 -0.00007 2.08506 A12 2.08124 -0.00002 0.00011 -0.00004 0.00007 2.08131 A13 2.11316 0.00000 -0.00005 0.00002 -0.00003 2.11312 A14 2.08203 -0.00001 0.00005 -0.00005 -0.00001 2.08202 A15 2.08757 0.00000 0.00000 0.00003 0.00004 2.08761 A16 2.11419 0.00000 -0.00003 0.00001 -0.00002 2.11417 A17 2.05280 -0.00001 0.00009 -0.00003 0.00006 2.05286 A18 2.11618 0.00000 -0.00006 0.00002 -0.00004 2.11614 A19 2.11276 0.00001 -0.00005 0.00001 -0.00004 2.11273 A20 2.11342 0.00001 -0.00005 0.00002 -0.00003 2.11339 A21 2.05701 -0.00001 0.00010 -0.00003 0.00007 2.05707 A22 2.11393 -0.00000 -0.00003 0.00001 -0.00002 2.11390 A23 2.08461 0.00001 -0.00009 0.00006 -0.00003 2.08459 A24 2.08433 -0.00001 0.00012 -0.00006 0.00005 2.08438 A25 2.10852 0.00000 -0.00001 -0.00001 -0.00002 2.10850 A26 2.10944 -0.00003 0.00021 -0.00008 0.00013 2.10957 A27 2.06519 0.00002 -0.00020 0.00008 -0.00011 2.06507 A28 2.06591 0.00001 -0.00001 0.00003 0.00002 2.06592 A29 2.07329 -0.00001 0.00007 -0.00006 0.00002 2.07331 A30 2.14399 0.00001 -0.00006 0.00003 -0.00003 2.14396 A31 2.10806 0.00000 -0.00000 -0.00002 -0.00002 2.10804 A32 2.10079 0.00002 -0.00018 0.00008 -0.00009 2.10070 A33 2.07429 -0.00002 0.00018 -0.00007 0.00011 2.07440 A34 2.11295 0.00000 -0.00004 0.00002 -0.00003 2.11292 A35 2.08658 0.00001 -0.00008 0.00006 -0.00002 2.08656 A36 2.08333 -0.00001 0.00012 -0.00008 0.00004 2.08338 A37 2.10671 -0.00001 0.00003 -0.00005 -0.00001 2.10670 A38 2.07658 -0.00004 0.00018 -0.00011 0.00007 2.07665 A39 2.09989 0.00005 -0.00021 0.00016 -0.00006 2.09984 A40 1.93639 0.00001 -0.00011 0.00003 -0.00008 1.93631 A41 1.89692 0.00000 -0.00006 0.00004 -0.00003 1.89689 A42 1.93686 -0.00001 0.00019 -0.00005 0.00014 1.93701 A43 1.90926 -0.00000 0.00002 -0.00001 0.00001 1.90927 A44 1.87480 0.00000 -0.00002 0.00001 -0.00002 1.87479 A45 1.90937 0.00000 -0.00001 -0.00002 -0.00003 1.90934 A46 2.11319 0.00001 -0.00005 0.00002 -0.00002 2.11317 A47 2.08821 0.00000 -0.00004 0.00004 -0.00000 2.08821 A48 2.08149 -0.00001 0.00008 -0.00006 0.00002 2.08152 A49 2.11680 0.00000 -0.00002 0.00000 -0.00001 2.11678 A50 2.08485 0.00002 -0.00010 0.00004 -0.00006 2.08479 A51 2.08152 -0.00002 0.00012 -0.00005 0.00007 2.08159 D1 2.80100 -0.00000 -0.01253 -0.00005 -0.01258 2.78842 D2 -0.35823 -0.00001 -0.01292 -0.00005 -0.01297 -0.37121 D3 -1.39143 -0.00001 -0.01285 -0.00005 -0.01290 -1.40433 D4 1.73252 -0.00001 -0.01323 -0.00005 -0.01329 1.71923 D5 0.69291 -0.00000 -0.01273 -0.00004 -0.01277 0.68014 D6 -2.46632 -0.00001 -0.01312 -0.00004 -0.01316 -2.47948 D7 3.11760 -0.00000 -0.00046 0.00001 -0.00045 3.11714 D8 -0.03351 -0.00000 -0.00050 0.00001 -0.00049 -0.03400 D9 -0.00698 -0.00000 -0.00009 0.00001 -0.00008 -0.00706 D10 3.12510 0.00000 -0.00013 0.00002 -0.00011 3.12498 D11 -3.12206 0.00000 0.00050 -0.00001 0.00049 -3.12157 D12 0.01329 0.00000 0.00057 -0.00001 0.00056 0.01385 D13 0.00246 -0.00000 0.00013 -0.00001 0.00012 0.00258 D14 3.13781 -0.00000 0.00020 -0.00001 0.00019 3.13800 D15 0.00648 0.00000 -0.00002 0.00000 -0.00001 0.00647 D16 3.11666 0.00000 -0.00010 -0.00000 -0.00010 3.11656 D17 -3.12562 0.00000 0.00003 -0.00000 0.00003 -3.12559 D18 -0.01544 0.00000 -0.00006 -0.00001 -0.00006 -0.01550 D19 3.13731 0.00000 -0.00006 0.00000 -0.00006 3.13725 D20 -0.00122 -0.00000 0.00008 -0.00001 0.00006 -0.00116 D21 0.02723 -0.00000 0.00002 0.00001 0.00003 0.02725 D22 -3.11130 -0.00000 0.00016 -0.00001 0.00015 -3.11115 D23 0.66459 -0.00001 0.00043 -0.00058 -0.00015 0.66443 D24 -2.47679 -0.00001 0.00047 -0.00059 -0.00012 -2.47691 D25 -2.48018 -0.00001 0.00028 -0.00057 -0.00028 -2.48046 D26 0.66163 -0.00001 0.00032 -0.00057 -0.00025 0.66138 D27 -0.00328 0.00000 -0.00003 0.00001 -0.00002 -0.00330 D28 -3.11888 -0.00000 -0.00003 -0.00000 -0.00003 -3.11891 D29 3.14138 -0.00000 0.00011 -0.00000 0.00010 3.14149 D30 0.02578 -0.00000 0.00011 -0.00002 0.00009 0.02587 D31 3.14152 -0.00000 0.00001 0.00001 0.00002 3.14154 D32 0.02697 -0.00000 0.00007 -0.00001 0.00006 0.02704 D33 -0.00028 -0.00000 -0.00003 0.00001 -0.00002 -0.00030 D34 -3.11483 -0.00000 0.00003 -0.00000 0.00003 -3.11480 D35 -3.14151 -0.00000 -0.00008 0.00000 -0.00008 -3.14159 D36 0.02760 -0.00000 -0.00002 -0.00001 -0.00003 0.02757 D37 0.00030 -0.00000 -0.00004 -0.00000 -0.00005 0.00025 D38 -3.11378 -0.00000 0.00002 -0.00001 0.00001 -3.11377 D39 0.00032 0.00000 0.00006 -0.00001 0.00005 0.00037 D40 -3.13156 0.00000 0.00006 -0.00001 0.00005 -3.13151 D41 3.11488 0.00000 -0.00001 0.00000 -0.00000 3.11487 D42 -0.01700 0.00000 -0.00001 0.00000 -0.00001 -0.01701 D43 -0.00035 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D44 -3.14155 -0.00000 0.00006 -0.00002 0.00005 -3.14150 D45 3.13177 -0.00000 -0.00001 0.00000 -0.00001 3.13176 D46 -0.00943 -0.00000 0.00007 -0.00002 0.00005 -0.00938 D47 0.00037 -0.00000 -0.00006 0.00001 -0.00005 0.00032 D48 3.13161 -0.00000 0.00001 0.00001 0.00002 3.13163 D49 3.14154 -0.00000 -0.00014 0.00003 -0.00011 3.14143 D50 -0.01040 0.00000 -0.00008 0.00003 -0.00004 -0.01044 D51 0.00291 -0.00001 0.00204 -0.00033 0.00171 0.00461 D52 -3.13890 0.00000 0.00201 -0.00019 0.00182 -3.13708 D53 -3.13827 -0.00001 0.00212 -0.00035 0.00177 -3.13650 D54 0.00311 -0.00000 0.00209 -0.00021 0.00188 0.00499 D55 -0.00035 0.00000 0.00009 -0.00001 0.00008 -0.00027 D56 3.11378 0.00000 0.00002 0.00000 0.00003 3.11381 D57 -3.13174 -0.00000 0.00003 -0.00001 0.00001 -3.13173 D58 -0.01762 0.00000 -0.00004 -0.00000 -0.00004 -0.01766 D59 1.04178 -0.00001 0.00002 -0.00012 -0.00011 1.04167 D60 -3.14148 -0.00000 -0.00007 -0.00009 -0.00016 3.14154 D61 -1.04113 -0.00001 -0.00001 -0.00012 -0.00013 -1.04126 D62 -2.10003 0.00000 -0.00001 0.00001 0.00001 -2.10003 D63 -0.00011 0.00001 -0.00010 0.00004 -0.00005 -0.00016 D64 2.10025 0.00000 -0.00004 0.00002 -0.00002 2.10023 D65 0.00266 0.00000 -0.00007 0.00000 -0.00007 0.00259 D66 -3.13270 0.00000 -0.00014 -0.00000 -0.00014 -3.13284 D67 3.11836 0.00000 -0.00008 0.00002 -0.00006 3.11830 D68 -0.01700 0.00000 -0.00014 0.00002 -0.00013 -0.01713 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.023241 0.001800 NO RMS Displacement 0.003475 0.001200 NO Predicted change in Energy=-1.566450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023665 -0.030896 -0.132984 2 6 0 0.010906 -0.016580 1.374028 3 6 0 1.201631 -0.033392 2.104011 4 6 0 1.197141 0.008635 3.490893 5 6 0 -0.004170 0.061740 4.208478 6 6 0 -0.010670 0.101138 5.689114 7 6 0 0.953366 0.834494 6.397979 8 6 0 0.948568 0.872312 7.780753 9 6 0 -0.020504 0.177801 8.513351 10 6 0 -0.983807 -0.554733 7.813448 11 6 0 -0.978232 -0.592026 6.426559 12 1 0 -1.719558 -1.187771 5.908204 13 1 0 -1.742916 -1.111506 8.347994 14 6 0 0.016554 0.250010 10.006331 15 8 0 0.870070 0.904166 10.575758 16 6 0 -1.027989 -0.505769 10.804701 17 1 0 -0.981352 -1.577337 10.593493 18 1 0 -0.845617 -0.338121 11.863913 19 1 0 -2.035634 -0.165929 10.551564 20 1 0 1.688518 1.446803 8.323246 21 1 0 1.698765 1.400607 5.852669 22 6 0 -1.196631 0.072262 3.477043 23 6 0 -1.186406 0.035342 2.088646 24 1 0 -2.128233 0.052992 1.550728 25 1 0 -2.144556 0.134225 3.998261 26 1 0 2.138814 -0.029626 4.025446 27 1 0 2.149090 -0.089213 1.578399 28 1 0 -0.932797 -0.367109 -0.536534 29 1 0 0.216251 0.969463 -0.533529 30 1 0 0.804800 -0.689683 -0.518342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507134 0.000000 3 C 2.528192 1.396776 0.000000 4 C 3.809343 2.426707 1.387526 0.000000 5 C 4.342540 2.835572 2.427301 1.400320 0.000000 6 C 5.823696 4.316745 3.786917 2.509888 1.481174 7 C 6.653324 5.181953 4.387827 3.031933 2.511561 8 C 8.018632 6.535707 5.754107 4.382993 3.784955 9 C 8.648966 7.142037 6.528236 5.170721 4.306468 10 C 8.027153 6.537980 6.135602 4.874259 3.786229 11 C 6.659299 5.180501 4.873222 3.702860 2.509200 12 H 6.393210 4.992489 4.933338 3.972645 2.718989 13 H 8.730149 7.273991 6.987132 5.787061 4.640617 14 C 10.143208 8.636420 7.995711 6.625932 5.800945 15 O 10.782760 9.287506 8.529915 7.148725 6.481993 16 C 10.998383 9.500326 8.994240 7.662088 6.699285 17 H 10.883880 9.403142 8.900590 7.596583 6.664073 18 H 12.032272 10.529706 9.976963 8.625576 7.711913 19 H 10.882027 9.404136 9.047574 7.767520 6.664338 20 H 8.744322 7.297089 6.411468 5.065710 4.659926 21 H 6.378338 4.991543 4.044247 2.786969 2.719543 22 C 3.812094 2.426666 2.765509 2.394657 1.398953 23 C 2.530671 1.395324 2.389075 2.765557 2.427358 24 H 2.733604 2.147552 3.376623 3.850236 3.402258 25 H 4.668579 3.399317 3.848798 3.382326 2.151905 26 H 4.665447 3.399732 2.137812 1.083494 2.152726 27 H 2.729407 2.149156 1.084925 2.138554 3.402445 28 H 1.091198 2.159559 3.411690 4.571432 4.854009 29 H 1.094644 2.157133 2.988864 4.252212 4.833134 30 H 1.092095 2.159723 2.732202 4.088465 4.854061 6 7 8 9 10 6 C 0.000000 7 C 1.403448 0.000000 8 C 2.426891 1.383300 0.000000 9 C 2.825294 2.419601 1.399337 0.000000 10 C 2.426924 2.772390 2.402415 1.398007 0.000000 11 C 1.400171 2.401426 2.773208 2.421689 1.387402 12 H 2.151647 3.387323 3.856070 3.396816 2.138228 13 H 3.397179 3.854790 3.391368 2.157860 1.082581 14 C 4.319869 3.773518 2.491807 1.495184 2.541077 15 O 5.029896 4.179190 2.796289 2.360986 3.632576 16 C 5.250952 5.014107 3.866541 2.594721 2.991980 17 H 5.273750 5.211756 4.199628 2.886300 2.962157 18 H 6.246457 5.872632 4.621303 3.489019 4.058606 19 H 5.274014 5.214137 4.202474 2.886729 2.958849 20 H 3.411262 2.149890 1.082527 2.137115 3.377479 21 H 2.153494 1.083267 2.135276 3.395640 3.855412 22 C 2.510099 3.706123 4.874821 5.172892 4.386664 23 C 3.788147 4.877255 6.136670 6.531191 5.758697 24 H 4.648939 5.796796 6.996514 7.275728 6.395366 25 H 2.722783 3.980721 4.941602 4.989943 4.046931 26 H 2.721244 2.789427 4.041350 4.984674 4.937151 27 H 4.647448 5.050875 6.390225 7.271313 6.993396 28 H 6.310964 7.286215 8.617016 9.112059 8.352245 29 H 6.287032 6.971898 8.347037 9.084538 8.569442 30 H 6.310539 7.083833 8.446034 9.110716 8.522679 11 12 13 14 15 11 C 0.000000 12 H 1.083129 0.000000 13 H 2.132255 2.441093 0.000000 14 C 3.809645 4.677172 2.774805 0.000000 15 O 4.782329 5.733100 3.981654 1.216823 0.000000 16 C 4.379274 4.991900 2.629343 1.516465 2.375492 17 H 4.281844 4.759059 2.416454 2.163278 3.096116 18 H 5.444895 6.079157 3.710116 2.130692 2.479154 19 H 4.279641 4.764961 2.415682 2.163737 3.096579 20 H 3.855619 4.938460 4.280221 2.657169 2.457259 21 H 3.386185 4.288090 4.937866 4.626728 4.820868 22 C 3.031274 2.787774 5.042410 6.643419 7.440099 23 C 4.387986 4.045897 6.387832 8.011425 8.775821 24 H 5.050968 4.549078 6.907051 8.725603 9.548062 25 H 2.790051 2.361394 4.542393 6.385977 7.276280 26 H 3.974621 4.446697 5.909544 6.352414 6.737082 27 H 5.791167 5.909355 7.875290 8.700162 9.141946 28 H 6.966873 6.544244 8.952388 10.603495 11.329145 29 H 7.232418 7.063777 9.330071 10.566274 11.128703 30 H 7.170801 6.922498 9.234755 10.595900 11.208197 16 17 18 19 20 16 C 0.000000 17 H 1.093179 0.000000 18 H 1.087794 1.779901 0.000000 19 H 1.093123 1.762198 1.779902 0.000000 20 H 4.165281 4.629001 4.705754 4.629860 0.000000 21 H 5.965910 6.206979 6.755155 6.203175 2.471031 22 C 7.352355 7.308310 8.404238 7.128079 5.805095 23 C 8.734272 8.658823 9.788333 8.507801 7.009112 24 H 9.335886 9.259855 10.399993 9.003974 7.897931 25 H 6.927044 6.912278 7.986166 6.561077 5.926282 26 H 7.497576 7.434385 8.393066 7.748213 4.566585 27 H 9.766882 9.658473 10.715504 9.901287 6.932852 28 H 11.342482 11.195737 12.400788 11.144624 9.415800 29 H 11.501300 11.477416 12.511352 11.368350 8.990990 30 H 11.471889 11.289427 12.496709 11.440507 9.138885 21 22 23 24 25 21 H 0.000000 22 C 3.973841 0.000000 23 C 4.935183 1.388926 0.000000 24 H 5.913432 2.139847 1.084761 0.000000 25 H 4.451255 1.083545 2.138799 2.448935 0.000000 26 H 2.361768 3.381763 3.848701 4.933432 4.286589 27 H 4.548817 3.850294 3.376595 4.279776 4.933665 28 H 7.132451 4.046166 2.667930 2.441765 4.720599 29 H 6.570180 4.345790 3.117023 3.268127 5.177659 30 H 6.764486 4.533143 3.359605 3.665419 5.456851 26 27 28 29 30 26 H 0.000000 27 H 2.447794 0.000000 28 H 5.510023 3.748092 0.000000 29 H 5.047642 3.052360 1.762596 0.000000 30 H 4.781348 2.562031 1.767379 1.760507 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811651 0.040340 -0.002658 2 6 0 -4.304611 0.035192 0.013466 3 6 0 -3.593743 -1.069144 0.488957 4 6 0 -2.206425 -1.091361 0.479727 5 6 0 -1.469317 -0.001919 -0.000569 6 6 0 0.011711 -0.022017 -0.005983 7 6 0 0.718627 -1.195327 -0.311398 8 6 0 2.101766 -1.215659 -0.316930 9 6 0 2.836683 -0.063296 -0.016761 10 6 0 2.138729 1.108959 0.288367 11 6 0 0.751474 1.128405 0.293609 12 1 0 0.234033 2.042304 0.558585 13 1 0 2.674872 2.016696 0.534428 14 6 0 4.329966 -0.136135 -0.036120 15 8 0 4.897774 -1.176299 -0.312362 16 6 0 5.130703 1.108582 0.294286 17 1 0 4.899375 1.466183 1.301088 18 1 0 6.189807 0.868693 0.230650 19 1 0 4.899548 1.918983 -0.401942 20 1 0 2.642974 -2.120548 -0.562151 21 1 0 0.172107 -2.093739 -0.571472 22 6 0 -2.181725 1.106382 -0.470903 23 6 0 -3.570554 1.121386 -0.464309 24 1 0 -4.093286 1.992956 -0.843552 25 1 0 -1.644725 1.958909 -0.869524 26 1 0 -1.687430 -1.955082 0.877959 27 1 0 -4.135017 -1.923492 0.881607 28 1 0 -6.206249 1.056294 -0.055982 29 1 0 -6.196929 -0.507990 -0.868186 30 1 0 -6.221060 -0.436096 0.890687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342442 0.2019768 0.1887818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4576551273 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000149 0.000000 -0.000002 Ang= -0.02 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) = -655.459120619 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000009060 0.000004868 -0.000030631 2 6 0.000003032 -0.000008411 0.000003923 3 6 0.000005511 -0.000009407 -0.000087244 4 6 0.000008852 0.000005544 0.000054036 5 6 0.000004621 -0.000000180 0.000251094 6 6 -0.000006201 -0.000010881 -0.000227883 7 6 0.000005273 0.000004758 -0.000116997 8 6 -0.000038986 -0.000016492 0.000183818 9 6 -0.000038413 -0.000046690 -0.000244843 10 6 0.000058009 0.000034048 0.000185629 11 6 0.000005199 -0.000000414 -0.000127870 12 1 -0.000003187 0.000007555 0.000020386 13 1 0.000004266 0.000001022 -0.000038507 14 6 0.000074469 0.000128942 0.000266854 15 8 -0.000057388 -0.000076889 -0.000072892 16 6 -0.000011660 -0.000052624 -0.000032843 17 1 -0.000009166 0.000029542 0.000008996 18 1 -0.000004519 -0.000000260 -0.000005272 19 1 0.000026320 0.000005775 0.000000424 20 1 -0.000004618 -0.000001481 -0.000045438 21 1 0.000002032 -0.000008917 0.000022140 22 6 -0.000012187 0.000008857 0.000047324 23 6 -0.000007814 0.000005816 -0.000081648 24 1 0.000006476 0.000005858 0.000029759 25 1 0.000005366 -0.000010039 -0.000010184 26 1 -0.000006488 0.000002966 -0.000010471 27 1 -0.000008727 -0.000002273 0.000029135 28 1 0.000015185 0.000002245 0.000010022 29 1 -0.000011827 -0.000019884 0.000006167 30 1 -0.000012489 0.000017044 0.000013016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266854 RMS 0.000068858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224386 RMS 0.000031649 Search for a local minimum. Step number 14 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.12D-07 DEPred=-1.57D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.19D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00011 0.00405 0.00734 0.01946 0.02619 Eigenvalues --- 0.02681 0.02685 0.02733 0.02738 0.02769 Eigenvalues --- 0.02774 0.02783 0.02785 0.02799 0.02808 Eigenvalues --- 0.02818 0.02836 0.02846 0.02852 0.02855 Eigenvalues --- 0.02867 0.02881 0.03650 0.07057 0.07091 Eigenvalues --- 0.07147 0.07375 0.15107 0.15550 0.15983 Eigenvalues --- 0.15994 0.15996 0.15996 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16011 0.16073 0.16408 Eigenvalues --- 0.17418 0.20235 0.22002 0.22009 0.22938 Eigenvalues --- 0.23016 0.23983 0.24858 0.24930 0.25002 Eigenvalues --- 0.25008 0.25279 0.25948 0.30236 0.31396 Eigenvalues --- 0.32148 0.32171 0.32181 0.32211 0.32543 Eigenvalues --- 0.32761 0.33221 0.33257 0.33366 0.33711 Eigenvalues --- 0.33742 0.33759 0.33775 0.34907 0.36263 Eigenvalues --- 0.49807 0.49823 0.49838 0.50232 0.53944 Eigenvalues --- 0.54841 0.54972 0.55796 0.56417 0.56464 Eigenvalues --- 0.56804 0.56844 0.91580 1.28148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.40939362D-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: 2.80344 -1.80344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00625740 RMS(Int)= 0.00006353 Iteration 2 RMS(Cart)= 0.00006574 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84807 0.00000 -0.00002 0.00001 -0.00001 2.84806 R2 2.06206 -0.00002 0.00011 -0.00003 0.00009 2.06215 R3 2.06858 -0.00002 0.00011 -0.00004 0.00007 2.06865 R4 2.06376 -0.00002 -0.00013 -0.00003 -0.00016 2.06360 R5 2.63952 -0.00000 -0.00020 -0.00001 -0.00021 2.63932 R6 2.63678 0.00000 0.00019 -0.00001 0.00017 2.63695 R7 2.62204 0.00006 0.00012 0.00004 0.00015 2.62220 R8 2.05021 -0.00002 0.00000 -0.00003 -0.00003 2.05018 R9 2.64622 0.00001 -0.00025 -0.00001 -0.00025 2.64597 R10 2.04751 -0.00001 0.00001 -0.00001 0.00000 2.04751 R11 2.79901 -0.00022 0.00058 -0.00024 0.00035 2.79936 R12 2.64364 0.00001 0.00009 -0.00001 0.00008 2.64372 R13 2.65213 -0.00000 -0.00006 -0.00002 -0.00008 2.65205 R14 2.64594 -0.00001 -0.00005 -0.00003 -0.00007 2.64587 R15 2.61406 0.00010 -0.00013 0.00008 -0.00004 2.61401 R16 2.04708 -0.00001 0.00002 -0.00002 0.00001 2.04708 R17 2.64436 -0.00005 0.00006 -0.00007 -0.00001 2.64435 R18 2.04568 -0.00003 0.00004 -0.00004 0.00000 2.04568 R19 2.64185 -0.00007 0.00008 -0.00010 -0.00001 2.64184 R20 2.82549 0.00017 -0.00029 0.00022 -0.00006 2.82543 R21 2.62181 0.00011 -0.00014 0.00009 -0.00004 2.62176 R22 2.04578 -0.00002 0.00003 -0.00003 0.00000 2.04578 R23 2.04682 -0.00001 0.00002 -0.00001 0.00000 2.04682 R24 2.29946 -0.00012 0.00009 -0.00008 0.00001 2.29948 R25 2.86570 -0.00001 0.00001 -0.00002 -0.00001 2.86570 R26 2.06581 -0.00003 0.00007 -0.00005 0.00002 2.06583 R27 2.05563 -0.00001 -0.00001 -0.00001 -0.00002 2.05561 R28 2.06570 -0.00002 0.00002 -0.00003 -0.00000 2.06570 R29 2.62469 0.00005 -0.00025 0.00004 -0.00021 2.62448 R30 2.04760 -0.00001 0.00002 -0.00001 0.00001 2.04761 R31 2.04990 -0.00002 0.00005 -0.00003 0.00002 2.04992 A1 1.94475 -0.00001 0.00008 -0.00002 0.00006 1.94481 A2 1.93766 0.00001 -0.00017 0.00002 -0.00015 1.93751 A3 1.94402 -0.00001 0.00014 -0.00002 0.00012 1.94414 A4 1.87597 -0.00000 -0.00039 0.00000 -0.00039 1.87558 A5 1.88661 0.00001 0.00014 0.00000 0.00014 1.88675 A6 1.87163 0.00000 0.00020 0.00001 0.00022 1.87185 A7 2.11209 0.00000 0.00034 0.00001 0.00035 2.11244 A8 2.11733 0.00000 -0.00038 0.00001 -0.00037 2.11696 A9 2.05363 -0.00001 0.00003 -0.00002 0.00001 2.05364 A10 2.11677 0.00000 -0.00001 0.00001 0.00000 2.11677 A11 2.08506 0.00002 -0.00013 0.00006 -0.00006 2.08500 A12 2.08131 -0.00002 0.00013 -0.00007 0.00006 2.08138 A13 2.11312 0.00001 -0.00006 0.00002 -0.00004 2.11308 A14 2.08202 -0.00001 -0.00001 -0.00003 -0.00004 2.08198 A15 2.08761 0.00000 0.00007 0.00002 0.00008 2.08769 A16 2.11417 0.00001 -0.00003 0.00002 -0.00002 2.11416 A17 2.05286 -0.00002 0.00011 -0.00003 0.00007 2.05294 A18 2.11614 0.00001 -0.00007 0.00001 -0.00006 2.11608 A19 2.11273 0.00001 -0.00007 0.00001 -0.00005 2.11267 A20 2.11339 0.00001 -0.00006 0.00002 -0.00004 2.11335 A21 2.05707 -0.00002 0.00012 -0.00004 0.00009 2.05716 A22 2.11390 0.00000 -0.00004 0.00001 -0.00004 2.11387 A23 2.08459 0.00002 -0.00005 0.00006 0.00001 2.08459 A24 2.08438 -0.00002 0.00009 -0.00006 0.00003 2.08441 A25 2.10850 0.00001 -0.00003 0.00000 -0.00003 2.10847 A26 2.10957 -0.00004 0.00023 -0.00013 0.00011 2.10967 A27 2.06507 0.00003 -0.00020 0.00012 -0.00008 2.06500 A28 2.06592 0.00000 0.00003 0.00001 0.00004 2.06596 A29 2.07331 -0.00001 0.00003 -0.00004 -0.00001 2.07329 A30 2.14396 0.00001 -0.00006 0.00003 -0.00003 2.14393 A31 2.10804 0.00001 -0.00003 -0.00000 -0.00003 2.10801 A32 2.10070 0.00003 -0.00016 0.00011 -0.00006 2.10064 A33 2.07440 -0.00004 0.00020 -0.00011 0.00009 2.07448 A34 2.11292 0.00000 -0.00005 0.00001 -0.00003 2.11289 A35 2.08656 0.00002 -0.00003 0.00006 0.00002 2.08659 A36 2.08338 -0.00002 0.00008 -0.00007 0.00001 2.08339 A37 2.10670 -0.00000 -0.00002 -0.00002 -0.00004 2.10667 A38 2.07665 -0.00005 0.00012 -0.00013 -0.00001 2.07664 A39 2.09984 0.00005 -0.00010 0.00014 0.00004 2.09988 A40 1.93631 0.00002 -0.00015 0.00007 -0.00007 1.93623 A41 1.89689 0.00001 -0.00005 0.00003 -0.00002 1.89687 A42 1.93701 -0.00002 0.00026 -0.00010 0.00016 1.93717 A43 1.90927 -0.00000 0.00001 0.00001 0.00002 1.90929 A44 1.87479 0.00000 -0.00003 0.00001 -0.00001 1.87477 A45 1.90934 0.00000 -0.00005 -0.00003 -0.00008 1.90926 A46 2.11317 0.00001 -0.00004 0.00002 -0.00002 2.11315 A47 2.08821 0.00000 -0.00000 0.00002 0.00002 2.08823 A48 2.08152 -0.00001 0.00004 -0.00004 0.00000 2.08152 A49 2.11678 0.00000 -0.00003 0.00000 -0.00002 2.11676 A50 2.08479 0.00002 -0.00010 0.00007 -0.00003 2.08476 A51 2.08159 -0.00002 0.00013 -0.00007 0.00006 2.08165 D1 2.78842 -0.00001 -0.02269 -0.00006 -0.02275 2.76566 D2 -0.37121 -0.00001 -0.02340 -0.00005 -0.02344 -0.39465 D3 -1.40433 -0.00001 -0.02326 -0.00005 -0.02331 -1.42764 D4 1.71923 -0.00001 -0.02396 -0.00004 -0.02400 1.69523 D5 0.68014 -0.00000 -0.02303 -0.00003 -0.02306 0.65708 D6 -2.47948 -0.00000 -0.02373 -0.00002 -0.02375 -2.50324 D7 3.11714 -0.00000 -0.00082 0.00002 -0.00080 3.11634 D8 -0.03400 -0.00000 -0.00089 0.00003 -0.00086 -0.03486 D9 -0.00706 -0.00000 -0.00014 0.00001 -0.00013 -0.00719 D10 3.12498 -0.00000 -0.00021 0.00001 -0.00019 3.12479 D11 -3.12157 -0.00000 0.00089 -0.00004 0.00084 -3.12072 D12 0.01385 -0.00000 0.00102 -0.00004 0.00097 0.01483 D13 0.00258 -0.00000 0.00021 -0.00003 0.00018 0.00276 D14 3.13800 -0.00000 0.00034 -0.00003 0.00031 3.13831 D15 0.00647 0.00000 -0.00002 0.00002 0.00000 0.00647 D16 3.11656 0.00000 -0.00018 0.00006 -0.00013 3.11644 D17 -3.12559 0.00000 0.00005 0.00002 0.00006 -3.12553 D18 -0.01550 0.00000 -0.00011 0.00005 -0.00006 -0.01556 D19 3.13725 0.00000 -0.00011 0.00001 -0.00010 3.13715 D20 -0.00116 -0.00000 0.00011 -0.00003 0.00008 -0.00107 D21 0.02725 -0.00000 0.00005 -0.00002 0.00003 0.02728 D22 -3.11115 -0.00000 0.00027 -0.00006 0.00021 -3.11094 D23 0.66443 -0.00001 -0.00027 -0.00004 -0.00031 0.66412 D24 -2.47691 -0.00001 -0.00021 -0.00005 -0.00026 -2.47717 D25 -2.48046 -0.00001 -0.00051 0.00001 -0.00050 -2.48097 D26 0.66138 -0.00001 -0.00045 -0.00001 -0.00046 0.66093 D27 -0.00330 0.00000 -0.00004 0.00000 -0.00004 -0.00334 D28 -3.11891 -0.00000 -0.00006 -0.00006 -0.00012 -3.11903 D29 3.14149 -0.00000 0.00018 -0.00004 0.00015 -3.14155 D30 0.02587 -0.00001 0.00016 -0.00010 0.00006 0.02594 D31 3.14154 -0.00000 0.00003 -0.00001 0.00002 3.14155 D32 0.02704 -0.00000 0.00012 -0.00007 0.00005 0.02708 D33 -0.00030 -0.00000 -0.00003 0.00000 -0.00003 -0.00033 D34 -3.11480 -0.00000 0.00006 -0.00005 0.00001 -3.11480 D35 -3.14159 0.00000 -0.00014 0.00001 -0.00013 3.14147 D36 0.02757 -0.00000 -0.00005 -0.00004 -0.00009 0.02748 D37 0.00025 -0.00000 -0.00008 -0.00001 -0.00009 0.00016 D38 -3.11377 -0.00000 0.00001 -0.00006 -0.00005 -3.11382 D39 0.00037 0.00000 0.00008 0.00000 0.00009 0.00046 D40 -3.13151 0.00000 0.00008 0.00000 0.00008 -3.13143 D41 3.11487 0.00000 -0.00001 0.00006 0.00005 3.11493 D42 -0.01701 0.00000 -0.00001 0.00006 0.00005 -0.01696 D43 -0.00037 0.00000 -0.00002 -0.00001 -0.00003 -0.00040 D44 -3.14150 -0.00000 0.00008 -0.00002 0.00006 -3.14144 D45 3.13176 -0.00000 -0.00002 -0.00001 -0.00003 3.13173 D46 -0.00938 -0.00000 0.00009 -0.00002 0.00006 -0.00931 D47 0.00032 -0.00000 -0.00009 0.00001 -0.00009 0.00023 D48 3.13163 -0.00000 0.00004 0.00001 0.00004 3.13167 D49 3.14143 0.00000 -0.00020 0.00002 -0.00018 3.14125 D50 -0.01044 0.00000 -0.00008 0.00003 -0.00005 -0.01050 D51 0.00461 -0.00002 0.00308 -0.00047 0.00261 0.00722 D52 -3.13708 -0.00001 0.00328 -0.00038 0.00291 -3.13418 D53 -3.13650 -0.00002 0.00319 -0.00049 0.00271 -3.13379 D54 0.00499 -0.00001 0.00339 -0.00039 0.00300 0.00799 D55 -0.00027 0.00000 0.00015 0.00000 0.00015 -0.00012 D56 3.11381 0.00000 0.00005 0.00006 0.00011 3.11391 D57 -3.13173 0.00000 0.00002 -0.00000 0.00002 -3.13171 D58 -0.01766 0.00000 -0.00007 0.00005 -0.00002 -0.01768 D59 1.04167 -0.00001 -0.00019 -0.00033 -0.00052 1.04115 D60 3.14154 -0.00000 -0.00030 -0.00025 -0.00055 3.14099 D61 -1.04126 -0.00001 -0.00023 -0.00033 -0.00056 -1.04182 D62 -2.10003 0.00000 0.00001 -0.00023 -0.00022 -2.10025 D63 -0.00016 0.00001 -0.00010 -0.00016 -0.00025 -0.00041 D64 2.10023 0.00000 -0.00003 -0.00023 -0.00026 2.09997 D65 0.00259 0.00000 -0.00012 0.00003 -0.00010 0.00250 D66 -3.13284 0.00000 -0.00025 0.00003 -0.00022 -3.13306 D67 3.11830 0.00001 -0.00010 0.00009 -0.00001 3.11829 D68 -0.01713 0.00000 -0.00023 0.00009 -0.00014 -0.01727 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.042367 0.001800 NO RMS Displacement 0.006257 0.001200 NO Predicted change in Energy=-2.707059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023690 -0.030756 -0.132949 2 6 0 0.011270 -0.017159 1.374066 3 6 0 1.201785 -0.035597 2.104143 4 6 0 1.197184 0.006721 3.491097 5 6 0 -0.004051 0.061758 4.208403 6 6 0 -0.010719 0.101345 5.689217 7 6 0 0.954559 0.832995 6.398069 8 6 0 0.949634 0.870978 7.780816 9 6 0 -0.020772 0.178246 8.513322 10 6 0 -0.985288 -0.552647 7.813386 11 6 0 -0.979645 -0.589981 6.426522 12 1 0 -1.722011 -1.184374 5.908100 13 1 0 -1.745446 -1.107967 8.347954 14 6 0 0.016139 0.250610 10.006265 15 8 0 0.869070 0.905580 10.575649 16 6 0 -1.027548 -0.506338 10.804641 17 1 0 -0.979926 -1.577801 10.593066 18 1 0 -0.845071 -0.338840 11.863849 19 1 0 -2.035617 -0.167424 10.551959 20 1 0 1.690472 1.444196 8.323446 21 1 0 1.701051 1.397686 5.852772 22 6 0 -1.196468 0.073807 3.476836 23 6 0 -1.186143 0.036537 2.088561 24 1 0 -2.127873 0.055187 1.550481 25 1 0 -2.144367 0.137171 3.997940 26 1 0 2.138750 -0.032957 4.025739 27 1 0 2.149175 -0.092997 1.578610 28 1 0 -0.925450 -0.387509 -0.536275 29 1 0 0.193831 0.973849 -0.533139 30 1 0 0.818852 -0.672021 -0.518927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507127 0.000000 3 C 2.528342 1.396667 0.000000 4 C 3.809489 2.426682 1.387607 0.000000 5 C 4.342427 2.835478 2.427226 1.400186 0.000000 6 C 5.823766 4.316834 3.787040 2.509923 1.481357 7 C 6.653329 5.182004 4.387867 3.031845 2.511648 8 C 8.018614 6.535730 5.754135 4.382910 3.785034 9 C 8.648911 7.142002 6.528242 5.170646 4.306527 10 C 8.027119 6.537945 6.135640 4.874244 3.786320 11 C 6.659285 5.180478 4.873288 3.702885 2.509302 12 H 6.393167 4.992406 4.933392 3.972696 2.719044 13 H 8.730174 7.273996 6.987225 5.787111 4.640753 14 C 10.143120 8.636353 7.995699 6.625840 5.800972 15 O 10.782647 9.287433 8.530119 7.148880 6.481990 16 C 10.998280 9.500221 8.993897 7.661631 6.699301 17 H 10.883381 9.402555 8.899442 7.595293 6.663663 18 H 12.032158 10.529594 9.976644 8.625149 7.711916 19 H 10.882403 9.404576 9.047859 7.767696 6.664870 20 H 8.744385 7.297203 6.411578 5.065695 4.660056 21 H 6.378310 4.991589 4.044229 2.786785 2.719563 22 C 3.811859 2.426633 2.765479 2.394635 1.398998 23 C 2.530480 1.395416 2.389068 2.765546 2.427285 24 H 2.733230 2.147624 3.376596 3.850239 3.402236 25 H 4.668288 3.399310 3.848772 3.382287 2.151961 26 H 4.665637 3.399676 2.137859 1.083496 2.152657 27 H 2.729651 2.149006 1.084910 2.138654 3.402374 28 H 1.091244 2.159631 3.408927 4.569543 4.854152 29 H 1.094683 2.157048 2.998368 4.258700 4.832524 30 H 1.092009 2.159734 2.726200 4.084620 4.854199 6 7 8 9 10 6 C 0.000000 7 C 1.403405 0.000000 8 C 2.426808 1.383277 0.000000 9 C 2.825170 2.419558 1.399332 0.000000 10 C 2.426847 2.772387 2.402434 1.398000 0.000000 11 C 1.400132 2.401419 2.773199 2.421641 1.387378 12 H 2.151629 3.387311 3.856063 3.396782 2.138213 13 H 3.397145 3.854790 3.391360 2.157820 1.082582 14 C 4.319711 3.773444 2.491765 1.495152 2.541023 15 O 5.029716 4.179085 2.796209 2.360938 3.632515 16 C 5.250789 5.014024 3.866493 2.594686 2.991912 17 H 5.273199 5.210774 4.198628 2.886003 2.962700 18 H 6.246278 5.872530 4.621232 3.488966 4.058525 19 H 5.274345 5.215054 4.203480 2.887063 2.958272 20 H 3.411226 2.149933 1.082529 2.137063 3.377460 21 H 2.153463 1.083270 2.135275 3.395619 3.855414 22 C 2.510257 3.706331 4.874985 5.172945 4.386651 23 C 3.788211 4.877378 6.136742 6.531135 5.758568 24 H 4.649043 5.797024 6.996687 7.275724 6.395228 25 H 2.722894 3.980971 4.941808 4.989991 4.046843 26 H 2.721289 2.789289 4.041249 4.984631 4.937202 27 H 4.647580 5.050917 6.390266 7.271346 6.993466 28 H 6.311296 7.287606 8.618221 9.112284 8.351508 29 H 6.286558 6.974252 8.348872 9.083914 8.566504 30 H 6.310890 7.080136 8.442966 9.110951 8.526230 11 12 13 14 15 11 C 0.000000 12 H 1.083130 0.000000 13 H 2.132290 2.441162 0.000000 14 C 3.809559 4.677104 2.774691 0.000000 15 O 4.782229 5.733029 3.981544 1.216830 0.000000 16 C 4.379180 4.991806 2.629192 1.516462 2.375523 17 H 4.282041 4.759661 2.418118 2.163231 3.096171 18 H 5.444788 6.079054 3.709953 2.130670 2.479177 19 H 4.279353 4.764238 2.413807 2.163848 3.096628 20 H 3.855610 4.938453 4.280148 2.657051 2.457077 21 H 3.386168 4.288058 4.937870 4.626685 4.820781 22 C 3.031216 2.787519 5.042395 6.643427 7.439855 23 C 4.387832 4.045573 6.387699 8.011326 8.775523 24 H 5.050786 4.548635 6.906867 8.725552 9.547696 25 H 2.789863 2.360842 4.542260 6.385971 7.275817 26 H 3.974723 4.446856 5.909667 6.352368 6.737527 27 H 5.791266 5.909456 7.875421 8.700189 9.142349 28 H 6.965951 6.542131 8.951032 10.603723 11.329927 29 H 7.229072 7.058182 9.325693 10.565684 11.129500 30 H 7.174997 6.930019 9.240521 10.596002 11.206291 16 17 18 19 20 16 C 0.000000 17 H 1.093191 0.000000 18 H 1.087785 1.779916 0.000000 19 H 1.093121 1.762197 1.779842 0.000000 20 H 4.165158 4.627599 4.705598 4.631126 0.000000 21 H 5.965866 6.205767 6.755095 6.204403 2.471134 22 C 7.352675 7.308586 8.404508 7.128796 5.805344 23 C 8.734410 8.658823 9.788437 8.508367 7.009295 24 H 9.336246 9.260279 10.400307 9.004703 7.898238 25 H 6.927667 6.913229 7.986694 6.561994 5.926576 26 H 7.496869 7.432528 8.392421 7.748224 4.566533 27 H 9.766375 9.656932 10.715041 9.901466 6.932978 28 H 11.341998 11.192944 12.400480 11.145844 9.417688 29 H 11.499042 11.475236 12.509508 11.364521 8.994457 30 H 11.474312 11.293025 12.498511 11.444087 9.133764 21 22 23 24 25 21 H 0.000000 22 C 3.974084 0.000000 23 C 4.935372 1.388814 0.000000 24 H 5.913769 2.139790 1.084773 0.000000 25 H 4.451577 1.083548 2.138703 2.448887 0.000000 26 H 2.361434 3.381771 3.848689 4.933431 4.286585 27 H 4.548782 3.850249 3.376563 4.279707 4.933623 28 H 7.134799 4.048620 2.671617 2.448745 4.724421 29 H 6.575044 4.338537 3.107442 3.252034 5.166999 30 H 6.757256 4.536948 3.364677 3.673482 5.462375 26 27 28 29 30 26 H 0.000000 27 H 2.447888 0.000000 28 H 5.506996 3.743367 0.000000 29 H 5.057641 3.069366 1.762412 0.000000 30 H 4.775408 2.550429 1.767439 1.760609 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811611 0.040311 -0.003105 2 6 0 -4.304589 0.035084 0.013932 3 6 0 -3.593702 -1.068967 0.489737 4 6 0 -2.206305 -1.091195 0.480287 5 6 0 -1.469391 -0.002035 -0.000557 6 6 0 0.011820 -0.022057 -0.006104 7 6 0 0.718687 -1.195567 -0.310667 8 6 0 2.101804 -1.215850 -0.316309 9 6 0 2.836669 -0.063236 -0.016997 10 6 0 2.138718 1.109215 0.287348 11 6 0 0.751485 1.128623 0.292560 12 1 0 0.234005 2.042707 0.556826 13 1 0 2.674914 2.017118 0.532684 14 6 0 4.329922 -0.135990 -0.036511 15 8 0 4.897723 -1.175624 -0.314789 16 6 0 5.130615 1.108005 0.296692 17 1 0 4.898826 1.463584 1.304116 18 1 0 6.189713 0.868132 0.233065 19 1 0 4.899970 1.919886 -0.397978 20 1 0 2.643124 -2.120835 -0.560937 21 1 0 0.172150 -2.094181 -0.570020 22 6 0 -2.181855 1.106168 -0.471171 23 6 0 -3.570570 1.121216 -0.464312 24 1 0 -4.093406 1.992734 -0.843562 25 1 0 -1.644902 1.958570 -0.870131 26 1 0 -1.687286 -1.954720 0.878917 27 1 0 -4.134966 -1.923079 0.882870 28 1 0 -6.206459 1.057159 -0.033588 29 1 0 -6.196039 -0.487835 -0.881517 30 1 0 -6.221617 -0.456602 0.878629 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342362 0.2019761 0.1887868 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4631808127 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.53D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000268 0.000001 -0.000003 Ang= -0.03 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) = -655.459120962 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000008485 0.000008644 -0.000033750 2 6 0.000005781 -0.000003402 -0.000004028 3 6 0.000009189 -0.000008658 -0.000105998 4 6 0.000032996 0.000000437 0.000047472 5 6 0.000007390 0.000001537 0.000392307 6 6 -0.000007830 -0.000015243 -0.000365431 7 6 0.000022622 0.000022602 -0.000118436 8 6 -0.000045072 -0.000011006 0.000205946 9 6 -0.000044758 -0.000045876 -0.000247596 10 6 0.000063538 0.000030861 0.000206558 11 6 -0.000010873 -0.000017231 -0.000131292 12 1 -0.000002227 0.000008906 0.000021699 13 1 0.000003225 -0.000001911 -0.000045941 14 6 0.000087276 0.000129140 0.000270669 15 8 -0.000064949 -0.000087631 -0.000064410 16 6 -0.000014152 -0.000056495 -0.000025941 17 1 -0.000010165 0.000036381 0.000008327 18 1 -0.000003814 0.000001170 0.000002482 19 1 0.000029788 0.000011526 -0.000003978 20 1 -0.000002497 0.000002157 -0.000053796 21 1 0.000001291 -0.000011493 0.000024770 22 6 -0.000039168 0.000013206 0.000037065 23 6 -0.000012092 0.000000744 -0.000098858 24 1 0.000002829 0.000010958 0.000033925 25 1 0.000008986 -0.000013201 -0.000008620 26 1 -0.000009991 0.000004257 -0.000009295 27 1 -0.000005491 -0.000002796 0.000033889 28 1 0.000012137 0.000001005 0.000010394 29 1 -0.000011025 -0.000022192 0.000007603 30 1 -0.000011428 0.000013604 0.000014264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392307 RMS 0.000084210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316456 RMS 0.000039518 Search for a local minimum. Step number 15 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.43D-07 DEPred=-2.71D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.76D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00007 0.00408 0.00721 0.01949 0.02665 Eigenvalues --- 0.02681 0.02716 0.02736 0.02747 0.02769 Eigenvalues --- 0.02773 0.02782 0.02786 0.02798 0.02808 Eigenvalues --- 0.02817 0.02834 0.02845 0.02852 0.02855 Eigenvalues --- 0.02867 0.02955 0.03634 0.07058 0.07092 Eigenvalues --- 0.07148 0.07367 0.14944 0.15578 0.15983 Eigenvalues --- 0.15993 0.15996 0.15996 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16013 0.16059 0.16419 Eigenvalues --- 0.17222 0.20138 0.22002 0.22009 0.22931 Eigenvalues --- 0.23010 0.23965 0.24651 0.24931 0.25002 Eigenvalues --- 0.25009 0.25103 0.25875 0.30253 0.31396 Eigenvalues --- 0.32149 0.32171 0.32182 0.32216 0.32525 Eigenvalues --- 0.32746 0.33220 0.33257 0.33360 0.33713 Eigenvalues --- 0.33742 0.33760 0.33782 0.34590 0.36123 Eigenvalues --- 0.49534 0.49818 0.49837 0.50152 0.52884 Eigenvalues --- 0.54841 0.54970 0.55876 0.56431 0.56512 Eigenvalues --- 0.56783 0.56845 0.92139 1.14321 Eigenvalue 1 is 7.18D-05 Eigenvector: D4 D6 D2 D3 D5 1 -0.41621 -0.41184 -0.40681 -0.40531 -0.40095 D1 D54 D52 D53 D51 1 -0.39592 0.04715 0.04544 0.04435 0.04265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.70124429D-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: 2.26599 -1.26599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00791324 RMS(Int)= 0.00010302 Iteration 2 RMS(Cart)= 0.00010659 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84806 0.00000 -0.00002 0.00000 -0.00001 2.84805 R2 2.06215 -0.00001 0.00011 -0.00002 0.00009 2.06224 R3 2.06865 -0.00002 0.00009 -0.00005 0.00005 2.06870 R4 2.06360 -0.00002 -0.00021 -0.00003 -0.00024 2.06336 R5 2.63932 0.00001 -0.00026 -0.00001 -0.00027 2.63905 R6 2.63695 0.00001 0.00022 -0.00000 0.00022 2.63717 R7 2.62220 0.00007 0.00019 0.00005 0.00024 2.62244 R8 2.05018 -0.00002 -0.00004 -0.00003 -0.00007 2.05011 R9 2.64597 0.00003 -0.00032 0.00001 -0.00031 2.64566 R10 2.04751 -0.00001 0.00000 -0.00001 -0.00001 2.04750 R11 2.79936 -0.00032 0.00044 -0.00034 0.00010 2.79945 R12 2.64372 0.00004 0.00011 0.00002 0.00013 2.64385 R13 2.65205 0.00002 -0.00010 0.00001 -0.00010 2.65195 R14 2.64587 0.00001 -0.00009 -0.00000 -0.00010 2.64577 R15 2.61401 0.00012 -0.00006 0.00010 0.00004 2.61406 R16 2.04708 -0.00002 0.00001 -0.00002 -0.00001 2.04707 R17 2.64435 -0.00004 -0.00001 -0.00006 -0.00007 2.64428 R18 2.04568 -0.00003 0.00000 -0.00004 -0.00004 2.04565 R19 2.64184 -0.00006 -0.00002 -0.00008 -0.00010 2.64174 R20 2.82543 0.00019 -0.00008 0.00018 0.00010 2.82553 R21 2.62176 0.00013 -0.00006 0.00011 0.00005 2.62181 R22 2.04578 -0.00002 0.00000 -0.00003 -0.00003 2.04575 R23 2.04682 -0.00001 0.00000 -0.00002 -0.00001 2.04681 R24 2.29948 -0.00012 0.00002 -0.00007 -0.00005 2.29942 R25 2.86570 -0.00001 -0.00001 -0.00001 -0.00001 2.86569 R26 2.06583 -0.00004 0.00003 -0.00006 -0.00003 2.06580 R27 2.05561 0.00000 -0.00002 -0.00001 -0.00003 2.05558 R28 2.06570 -0.00002 -0.00000 -0.00003 -0.00003 2.06567 R29 2.62448 0.00007 -0.00027 0.00005 -0.00022 2.62425 R30 2.04761 -0.00001 0.00001 -0.00001 -0.00001 2.04760 R31 2.04992 -0.00002 0.00003 -0.00003 -0.00000 2.04992 A1 1.94481 -0.00001 0.00008 -0.00003 0.00005 1.94486 A2 1.93751 0.00001 -0.00019 0.00003 -0.00016 1.93735 A3 1.94414 -0.00001 0.00015 -0.00003 0.00012 1.94425 A4 1.87558 0.00000 -0.00050 0.00001 -0.00048 1.87510 A5 1.88675 0.00001 0.00018 -0.00001 0.00018 1.88693 A6 1.87185 0.00000 0.00027 0.00003 0.00030 1.87214 A7 2.11244 0.00001 0.00044 0.00002 0.00046 2.11290 A8 2.11696 0.00000 -0.00047 0.00001 -0.00046 2.11649 A9 2.05364 -0.00001 0.00001 -0.00002 -0.00001 2.05363 A10 2.11677 0.00001 0.00000 0.00001 0.00001 2.11678 A11 2.08500 0.00002 -0.00008 0.00008 -0.00000 2.08499 A12 2.08138 -0.00003 0.00008 -0.00009 -0.00001 2.08137 A13 2.11308 0.00001 -0.00005 0.00003 -0.00002 2.11306 A14 2.08198 -0.00001 -0.00006 -0.00003 -0.00009 2.08189 A15 2.08769 -0.00000 0.00010 0.00001 0.00011 2.08780 A16 2.11416 0.00002 -0.00002 0.00003 0.00001 2.11417 A17 2.05294 -0.00003 0.00009 -0.00006 0.00004 2.05298 A18 2.11608 0.00001 -0.00008 0.00002 -0.00005 2.11603 A19 2.11267 0.00002 -0.00007 0.00003 -0.00004 2.11264 A20 2.11335 0.00002 -0.00005 0.00004 -0.00001 2.11334 A21 2.05716 -0.00004 0.00011 -0.00007 0.00005 2.05721 A22 2.11387 0.00001 -0.00005 0.00002 -0.00003 2.11384 A23 2.08459 0.00002 0.00001 0.00006 0.00007 2.08466 A24 2.08441 -0.00002 0.00004 -0.00008 -0.00004 2.08437 A25 2.10847 0.00002 -0.00003 0.00002 -0.00002 2.10846 A26 2.10967 -0.00005 0.00013 -0.00016 -0.00003 2.10964 A27 2.06500 0.00004 -0.00010 0.00015 0.00005 2.06505 A28 2.06596 -0.00000 0.00005 -0.00001 0.00004 2.06601 A29 2.07329 -0.00001 -0.00002 -0.00003 -0.00004 2.07325 A30 2.14393 0.00002 -0.00003 0.00004 0.00000 2.14393 A31 2.10801 0.00002 -0.00004 0.00001 -0.00003 2.10799 A32 2.10064 0.00003 -0.00007 0.00012 0.00005 2.10070 A33 2.07448 -0.00005 0.00011 -0.00014 -0.00002 2.07446 A34 2.11289 0.00001 -0.00004 0.00003 -0.00002 2.11287 A35 2.08659 0.00001 0.00003 0.00006 0.00009 2.08667 A36 2.08339 -0.00002 0.00001 -0.00008 -0.00007 2.08332 A37 2.10667 0.00001 -0.00005 -0.00001 -0.00006 2.10661 A38 2.07664 -0.00004 -0.00001 -0.00011 -0.00012 2.07652 A39 2.09988 0.00003 0.00005 0.00012 0.00018 2.10006 A40 1.93623 0.00002 -0.00009 0.00009 -0.00000 1.93623 A41 1.89687 0.00001 -0.00002 0.00002 -0.00000 1.89687 A42 1.93717 -0.00004 0.00020 -0.00012 0.00008 1.93725 A43 1.90929 -0.00000 0.00003 0.00002 0.00005 1.90934 A44 1.87477 0.00001 -0.00002 0.00002 -0.00000 1.87477 A45 1.90926 0.00001 -0.00010 -0.00002 -0.00012 1.90914 A46 2.11315 0.00001 -0.00003 0.00003 0.00000 2.11315 A47 2.08823 -0.00000 0.00003 0.00001 0.00003 2.08826 A48 2.08152 -0.00001 0.00000 -0.00004 -0.00003 2.08149 A49 2.11676 0.00000 -0.00003 0.00001 -0.00002 2.11674 A50 2.08476 0.00003 -0.00004 0.00009 0.00004 2.08480 A51 2.08165 -0.00003 0.00007 -0.00009 -0.00002 2.08163 D1 2.76566 -0.00001 -0.02881 -0.00012 -0.02892 2.73674 D2 -0.39465 -0.00001 -0.02968 -0.00004 -0.02972 -0.42437 D3 -1.42764 -0.00001 -0.02951 -0.00010 -0.02961 -1.45724 D4 1.69523 -0.00001 -0.03039 -0.00002 -0.03041 1.66483 D5 0.65708 -0.00000 -0.02920 -0.00007 -0.02926 0.62782 D6 -2.50324 -0.00000 -0.03007 0.00001 -0.03006 -2.53330 D7 3.11634 0.00000 -0.00101 0.00009 -0.00093 3.11541 D8 -0.03486 0.00000 -0.00109 0.00009 -0.00100 -0.03586 D9 -0.00719 0.00000 -0.00017 0.00001 -0.00015 -0.00734 D10 3.12479 -0.00000 -0.00024 0.00002 -0.00023 3.12457 D11 -3.12072 -0.00000 0.00107 -0.00012 0.00094 -3.11978 D12 0.01483 -0.00000 0.00123 -0.00014 0.00110 0.01592 D13 0.00276 -0.00000 0.00022 -0.00005 0.00017 0.00293 D14 3.13831 -0.00000 0.00039 -0.00006 0.00033 3.13863 D15 0.00647 0.00000 0.00000 0.00003 0.00003 0.00650 D16 3.11644 0.00000 -0.00016 0.00007 -0.00009 3.11635 D17 -3.12553 0.00000 0.00008 0.00003 0.00010 -3.12543 D18 -0.01556 0.00000 -0.00008 0.00007 -0.00002 -0.01558 D19 3.13715 0.00000 -0.00013 0.00002 -0.00010 3.13704 D20 -0.00107 -0.00000 0.00011 -0.00004 0.00007 -0.00100 D21 0.02728 -0.00000 0.00003 -0.00001 0.00002 0.02730 D22 -3.11094 -0.00000 0.00027 -0.00008 0.00019 -3.11074 D23 0.66412 -0.00001 -0.00039 -0.00003 -0.00042 0.66370 D24 -2.47717 -0.00001 -0.00034 -0.00005 -0.00039 -2.47756 D25 -2.48097 -0.00000 -0.00064 0.00003 -0.00060 -2.48157 D26 0.66093 -0.00000 -0.00058 0.00001 -0.00057 0.66036 D27 -0.00334 -0.00000 -0.00005 -0.00000 -0.00005 -0.00339 D28 -3.11903 -0.00000 -0.00016 -0.00007 -0.00022 -3.11926 D29 -3.14155 -0.00000 0.00019 -0.00006 0.00012 -3.14143 D30 0.02594 -0.00001 0.00008 -0.00013 -0.00005 0.02589 D31 3.14155 -0.00000 0.00002 -0.00002 -0.00000 3.14155 D32 0.02708 -0.00000 0.00006 -0.00009 -0.00002 0.02706 D33 -0.00033 -0.00000 -0.00003 0.00000 -0.00003 -0.00036 D34 -3.11480 -0.00000 0.00001 -0.00006 -0.00006 -3.11485 D35 3.14147 0.00000 -0.00017 0.00002 -0.00015 3.14132 D36 0.02748 -0.00000 -0.00012 -0.00004 -0.00015 0.02733 D37 0.00016 -0.00000 -0.00011 -0.00000 -0.00011 0.00005 D38 -3.11382 -0.00000 -0.00006 -0.00006 -0.00012 -3.11394 D39 0.00046 0.00000 0.00011 0.00000 0.00011 0.00057 D40 -3.13143 0.00000 0.00011 0.00001 0.00012 -3.13131 D41 3.11493 0.00000 0.00007 0.00007 0.00014 3.11507 D42 -0.01696 0.00000 0.00007 0.00008 0.00014 -0.01681 D43 -0.00040 -0.00000 -0.00004 -0.00001 -0.00005 -0.00044 D44 -3.14144 -0.00000 0.00008 -0.00003 0.00005 -3.14139 D45 3.13173 -0.00000 -0.00003 -0.00002 -0.00005 3.13168 D46 -0.00931 -0.00000 0.00008 -0.00004 0.00004 -0.00927 D47 0.00023 -0.00000 -0.00011 0.00001 -0.00010 0.00013 D48 3.13167 -0.00000 0.00006 -0.00000 0.00005 3.13172 D49 3.14125 0.00000 -0.00023 0.00003 -0.00020 3.14105 D50 -0.01050 0.00000 -0.00006 0.00002 -0.00005 -0.01054 D51 0.00722 -0.00003 0.00330 -0.00064 0.00267 0.00989 D52 -3.13418 -0.00002 0.00368 -0.00064 0.00304 -3.13113 D53 -3.13379 -0.00003 0.00342 -0.00066 0.00277 -3.13102 D54 0.00799 -0.00002 0.00380 -0.00066 0.00314 0.01113 D55 -0.00012 0.00000 0.00019 -0.00000 0.00018 0.00006 D56 3.11391 0.00000 0.00013 0.00006 0.00019 3.11410 D57 -3.13171 0.00000 0.00003 0.00001 0.00003 -3.13168 D58 -0.01768 0.00000 -0.00003 0.00007 0.00004 -0.01763 D59 1.04115 -0.00001 -0.00066 -0.00033 -0.00099 1.04016 D60 3.14099 0.00000 -0.00069 -0.00024 -0.00093 3.14006 D61 -1.04182 -0.00001 -0.00071 -0.00033 -0.00104 -1.04285 D62 -2.10025 -0.00000 -0.00028 -0.00033 -0.00062 -2.10087 D63 -0.00041 0.00001 -0.00032 -0.00024 -0.00056 -0.00097 D64 2.09997 -0.00000 -0.00033 -0.00033 -0.00066 2.09930 D65 0.00250 0.00000 -0.00012 0.00005 -0.00007 0.00242 D66 -3.13306 0.00000 -0.00028 0.00006 -0.00023 -3.13329 D67 3.11829 0.00001 -0.00001 0.00011 0.00010 3.11839 D68 -0.01727 0.00001 -0.00018 0.00012 -0.00005 -0.01732 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.054342 0.001800 NO RMS Displacement 0.007913 0.001200 NO Predicted change in Energy=-3.393570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023658 -0.030508 -0.132900 2 6 0 0.011712 -0.017792 1.374120 3 6 0 1.201969 -0.038188 2.104297 4 6 0 1.197260 0.004432 3.491371 5 6 0 -0.003848 0.061703 4.208397 6 6 0 -0.010701 0.101482 5.689254 7 6 0 0.956052 0.831063 6.398128 8 6 0 0.950968 0.869231 7.780891 9 6 0 -0.021003 0.178642 8.513272 10 6 0 -0.986943 -0.550243 7.813314 11 6 0 -0.981238 -0.587620 6.426425 12 1 0 -1.724922 -1.180355 5.908007 13 1 0 -1.748390 -1.103858 8.347783 14 6 0 0.015799 0.251191 10.006263 15 8 0 0.868325 0.906726 10.575541 16 6 0 -1.027253 -0.506736 10.804529 17 1 0 -0.979234 -1.578023 10.592239 18 1 0 -0.844494 -0.339804 11.863760 19 1 0 -2.035581 -0.168132 10.552537 20 1 0 1.692913 1.440960 8.323540 21 1 0 1.703916 1.394022 5.852934 22 6 0 -1.196218 0.075591 3.476655 23 6 0 -1.185804 0.037993 2.088507 24 1 0 -2.127460 0.057889 1.550347 25 1 0 -2.144090 0.140499 3.997610 26 1 0 2.138722 -0.036893 4.026062 27 1 0 2.149294 -0.097443 1.578927 28 1 0 -0.915511 -0.413212 -0.535903 29 1 0 0.165075 0.978735 -0.532664 30 1 0 0.836094 -0.649054 -0.519625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507121 0.000000 3 C 2.528542 1.396526 0.000000 4 C 3.809711 2.426679 1.387737 0.000000 5 C 4.342363 2.835434 2.427182 1.400025 0.000000 6 C 5.823751 4.316841 3.787083 2.509837 1.481408 7 C 6.653269 5.181987 4.387831 3.031624 2.511623 8 C 8.018573 6.535727 5.754140 4.382753 3.785035 9 C 8.648816 7.141929 6.528219 5.170494 4.306498 10 C 8.027064 6.537893 6.135668 4.874177 3.786342 11 C 6.659199 5.180390 4.873301 3.702827 2.509295 12 H 6.393139 4.992352 4.933503 3.972782 2.719095 13 H 8.730075 7.273890 6.987230 5.787046 4.640741 14 C 10.143079 8.636334 7.995738 6.625751 5.800996 15 O 10.782512 9.287339 8.530308 7.148972 6.481919 16 C 10.998116 9.500059 8.993498 7.661073 6.699212 17 H 10.882518 9.401596 8.897972 7.593657 6.662846 18 H 12.032007 10.529451 9.976277 8.624626 7.711840 19 H 10.882920 9.405177 9.048280 7.767954 6.665499 20 H 8.744313 7.297180 6.411544 5.065486 4.660017 21 H 6.378304 4.991648 4.044188 2.786511 2.719566 22 C 3.811592 2.426617 2.765432 2.394581 1.399066 23 C 2.530245 1.395530 2.389040 2.765528 2.427244 24 H 2.732846 2.147753 3.376565 3.850220 3.402201 25 H 4.667921 3.399300 3.848724 3.382220 2.152039 26 H 4.665886 3.399607 2.137917 1.083491 2.152574 27 H 2.730047 2.148847 1.084873 2.138735 3.402273 28 H 1.091289 2.159696 3.405146 4.566964 4.854385 29 H 1.094707 2.156945 3.010456 4.267028 4.831888 30 H 1.091882 2.159714 2.718821 4.079898 4.854366 6 7 8 9 10 6 C 0.000000 7 C 1.403354 0.000000 8 C 2.426765 1.383298 0.000000 9 C 2.825090 2.419529 1.399293 0.000000 10 C 2.426814 2.772361 2.402386 1.397947 0.000000 11 C 1.400080 2.401365 2.773159 2.421599 1.387404 12 H 2.151630 3.387276 3.856019 3.396707 2.138188 13 H 3.397084 3.854747 3.391309 2.157791 1.082565 14 C 4.319685 3.773455 2.491746 1.495206 2.541026 15 O 5.029602 4.179018 2.796123 2.360924 3.632448 16 C 5.250651 5.013937 3.866397 2.594637 2.991803 17 H 5.272386 5.209567 4.197429 2.885513 2.962906 18 H 6.246156 5.872480 4.621176 3.488939 4.058410 19 H 5.274879 5.216068 4.204476 2.887452 2.957869 20 H 3.411153 2.149918 1.082509 2.137043 3.377403 21 H 2.153454 1.083264 2.135265 3.395569 3.855384 22 C 2.510322 3.706483 4.875113 5.172936 4.386579 23 C 3.788176 4.877432 6.136773 6.531014 5.758384 24 H 4.648992 5.797139 6.996761 7.275580 6.394948 25 H 2.722963 3.981236 4.942028 4.990006 4.046691 26 H 2.721282 2.789043 4.041109 4.984569 4.937266 27 H 4.647574 5.050808 6.390212 7.271283 6.993468 28 H 6.311590 7.289153 8.619597 9.112519 8.350647 29 H 6.285916 6.977345 8.351336 9.083157 8.562726 30 H 6.311145 7.075341 8.439013 9.111143 8.530598 11 12 13 14 15 11 C 0.000000 12 H 1.083124 0.000000 13 H 2.132285 2.441088 0.000000 14 C 3.809584 4.677086 2.774721 0.000000 15 O 4.782166 5.732949 3.981526 1.216801 0.000000 16 C 4.379093 4.991636 2.629105 1.516455 2.375611 17 H 4.281928 4.759855 2.419507 2.163211 3.096407 18 H 5.444697 6.078871 3.709838 2.130651 2.479334 19 H 4.279300 4.763692 2.412261 2.163886 3.096534 20 H 3.855550 4.938389 4.280100 2.657033 2.457002 21 H 3.386126 4.288051 4.937823 4.626656 4.820652 22 C 3.031041 2.787185 5.042210 6.643464 7.439577 23 C 4.387570 4.045195 6.387398 8.011252 8.775185 24 H 5.050410 4.548020 6.906409 8.725448 9.547218 25 H 2.789538 2.360079 4.541917 6.386023 7.275364 26 H 3.974820 4.447130 5.909765 6.352370 6.737952 27 H 5.791265 5.909584 7.875419 8.700193 9.142664 28 H 6.964822 6.539696 8.949332 10.604058 11.330864 29 H 7.224709 7.050958 9.319919 10.565065 11.130677 30 H 7.180117 6.939419 9.247558 10.596115 11.203758 16 17 18 19 20 16 C 0.000000 17 H 1.093174 0.000000 18 H 1.087768 1.779918 0.000000 19 H 1.093105 1.762168 1.779737 0.000000 20 H 4.165108 4.626189 4.705605 4.632415 0.000000 21 H 5.965774 6.204302 6.755041 6.205677 2.471076 22 C 7.352917 7.308424 8.404749 7.129659 5.805481 23 C 8.734466 8.658385 9.788503 8.509078 7.009348 24 H 9.336441 9.260153 10.400512 9.005495 7.898372 25 H 6.928231 6.913706 7.987237 6.563086 5.926842 26 H 7.496117 7.430439 8.391713 7.748349 4.566303 27 H 9.765741 9.655030 10.714444 9.901710 6.932877 28 H 11.341368 11.189119 12.400083 11.147561 9.419743 29 H 11.496096 11.472137 12.507163 11.359572 8.998906 30 H 11.477315 11.297430 12.500729 11.448605 9.127095 21 22 23 24 25 21 H 0.000000 22 C 3.974386 0.000000 23 C 4.935606 1.388696 0.000000 24 H 5.914132 2.139669 1.084772 0.000000 25 H 4.452044 1.083544 2.138573 2.448713 0.000000 26 H 2.360940 3.381764 3.848661 4.933402 4.286578 27 H 4.548623 3.850164 3.376520 4.279670 4.933537 28 H 7.137558 4.051955 2.676597 2.458291 4.729560 29 H 6.581517 4.329368 3.095223 3.231503 5.153471 30 H 6.748095 4.541547 3.370824 3.683369 5.469031 26 27 28 29 30 26 H 0.000000 27 H 2.447907 0.000000 28 H 5.502861 3.737010 0.000000 29 H 5.070381 3.090971 1.762156 0.000000 30 H 4.768107 2.536274 1.767487 1.760720 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811556 0.040308 -0.003691 2 6 0 -4.304554 0.034930 0.014451 3 6 0 -3.593646 -1.068814 0.490521 4 6 0 -2.206121 -1.091051 0.480834 5 6 0 -1.469402 -0.002179 -0.000491 6 6 0 0.011860 -0.022105 -0.006194 7 6 0 0.718703 -1.195805 -0.309844 8 6 0 2.101842 -1.216011 -0.315634 9 6 0 2.836631 -0.063155 -0.017255 10 6 0 2.138701 1.109463 0.286253 11 6 0 0.751442 1.128832 0.291443 12 1 0 0.234002 2.043166 0.554896 13 1 0 2.674837 2.017591 0.530815 14 6 0 4.329938 -0.135859 -0.036961 15 8 0 4.897663 -1.174948 -0.317298 16 6 0 5.130475 1.107444 0.299155 17 1 0 4.897892 1.461213 1.307015 18 1 0 6.189585 0.867598 0.235913 19 1 0 4.900579 1.920629 -0.394210 20 1 0 2.643149 -2.121141 -0.559668 21 1 0 0.172230 -2.094693 -0.568355 22 6 0 -2.181962 1.105950 -0.471334 23 6 0 -3.570557 1.121036 -0.464223 24 1 0 -4.093416 1.992548 -0.843451 25 1 0 -1.645092 1.958299 -0.870508 26 1 0 -1.687119 -1.954420 0.879811 27 1 0 -4.134817 -1.922714 0.884142 28 1 0 -6.206703 1.057544 -0.005011 29 1 0 -6.194958 -0.461669 -0.897786 30 1 0 -6.222239 -0.482266 0.862602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342501 0.2019778 0.1887934 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4735601164 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000338 0.000001 -0.000004 Ang= -0.04 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) = -655.459121383 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000003998 0.000011842 -0.000023307 2 6 0.000014643 0.000009116 -0.000014434 3 6 0.000007557 -0.000007376 -0.000095580 4 6 0.000057294 -0.000005608 0.000018634 5 6 0.000012629 0.000003608 0.000461557 6 6 -0.000008044 -0.000016458 -0.000438055 7 6 0.000044610 0.000039156 -0.000070814 8 6 -0.000038440 0.000002629 0.000160371 9 6 -0.000040842 -0.000031032 -0.000188687 10 6 0.000051040 0.000014006 0.000160998 11 6 -0.000034635 -0.000033701 -0.000084491 12 1 -0.000000494 0.000006369 0.000015761 13 1 -0.000002499 -0.000007317 -0.000038689 14 6 0.000078876 0.000090464 0.000204887 15 8 -0.000057121 -0.000080178 -0.000029615 16 6 -0.000008733 -0.000037419 -0.000004350 17 1 -0.000007220 0.000030064 0.000003056 18 1 -0.000001464 0.000002604 0.000016994 19 1 0.000021716 0.000018876 -0.000011609 20 1 0.000004384 0.000008314 -0.000044569 21 1 0.000000094 -0.000009760 0.000019426 22 6 -0.000069262 0.000009975 -0.000000249 23 6 -0.000015031 -0.000005927 -0.000083464 24 1 -0.000006665 0.000016399 0.000025377 25 1 0.000010212 -0.000011431 -0.000002920 26 1 -0.000010609 0.000003633 -0.000004215 27 1 0.000004097 -0.000002176 0.000026476 28 1 -0.000000174 -0.000005633 0.000005169 29 1 -0.000007916 -0.000014756 0.000006510 30 1 -0.000002000 0.000001722 0.000009833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461557 RMS 0.000083097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329452 RMS 0.000039865 Search for a local minimum. Step number 16 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.22D-07 DEPred=-3.39D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.30D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.00412 0.00712 0.01955 0.02672 Eigenvalues --- 0.02682 0.02729 0.02737 0.02763 0.02769 Eigenvalues --- 0.02773 0.02783 0.02787 0.02795 0.02809 Eigenvalues --- 0.02816 0.02830 0.02844 0.02852 0.02856 Eigenvalues --- 0.02868 0.03088 0.03652 0.07059 0.07101 Eigenvalues --- 0.07148 0.07347 0.14662 0.15578 0.15980 Eigenvalues --- 0.15992 0.15995 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16016 0.16020 0.16410 Eigenvalues --- 0.16562 0.20567 0.22002 0.22010 0.22941 Eigenvalues --- 0.23001 0.23879 0.24278 0.24942 0.25002 Eigenvalues --- 0.25004 0.25052 0.25998 0.30275 0.31396 Eigenvalues --- 0.32150 0.32172 0.32182 0.32218 0.32486 Eigenvalues --- 0.32769 0.33220 0.33257 0.33356 0.33712 Eigenvalues --- 0.33742 0.33760 0.33770 0.34377 0.36300 Eigenvalues --- 0.48261 0.49818 0.49837 0.50107 0.51668 Eigenvalues --- 0.54841 0.54970 0.55955 0.56447 0.56699 Eigenvalues --- 0.56821 0.57029 0.89257 0.99743 Eigenvalue 1 is 5.59D-05 Eigenvector: D4 D6 D2 D3 D5 1 -0.41599 -0.41125 -0.40690 -0.40663 -0.40189 D1 D54 D52 D53 D51 1 -0.39754 0.03911 0.03766 0.03681 0.03536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.93757216D-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: 2.02063 -1.02063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00810584 RMS(Int)= 0.00010954 Iteration 2 RMS(Cart)= 0.00011334 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84805 0.00000 -0.00001 0.00000 -0.00001 2.84804 R2 2.06224 0.00000 0.00009 -0.00000 0.00008 2.06232 R3 2.06870 -0.00002 0.00005 -0.00004 0.00000 2.06870 R4 2.06336 -0.00001 -0.00024 -0.00001 -0.00026 2.06310 R5 2.63905 0.00002 -0.00027 0.00000 -0.00027 2.63878 R6 2.63717 0.00003 0.00022 0.00001 0.00024 2.63741 R7 2.62244 0.00008 0.00025 0.00006 0.00031 2.62275 R8 2.05011 -0.00001 -0.00007 -0.00002 -0.00009 2.05002 R9 2.64566 0.00007 -0.00031 0.00005 -0.00026 2.64540 R10 2.04750 -0.00001 -0.00001 -0.00001 -0.00003 2.04748 R11 2.79945 -0.00033 0.00010 -0.00037 -0.00027 2.79918 R12 2.64385 0.00008 0.00013 0.00007 0.00020 2.64405 R13 2.65195 0.00006 -0.00010 0.00005 -0.00005 2.65191 R14 2.64577 0.00005 -0.00010 0.00004 -0.00006 2.64571 R15 2.61406 0.00011 0.00004 0.00008 0.00013 2.61418 R16 2.04707 -0.00001 -0.00001 -0.00002 -0.00003 2.04704 R17 2.64428 -0.00001 -0.00008 -0.00003 -0.00011 2.64417 R18 2.04565 -0.00001 -0.00004 -0.00003 -0.00006 2.04558 R19 2.64174 -0.00002 -0.00010 -0.00004 -0.00015 2.64159 R20 2.82553 0.00018 0.00010 0.00014 0.00024 2.82577 R21 2.62181 0.00012 0.00005 0.00009 0.00014 2.62196 R22 2.04575 -0.00001 -0.00003 -0.00002 -0.00005 2.04570 R23 2.04681 -0.00001 -0.00001 -0.00002 -0.00003 2.04678 R24 2.29942 -0.00010 -0.00006 -0.00005 -0.00011 2.29932 R25 2.86569 -0.00001 -0.00001 -0.00000 -0.00001 2.86567 R26 2.06580 -0.00003 -0.00003 -0.00005 -0.00008 2.06572 R27 2.05558 0.00002 -0.00003 0.00000 -0.00003 2.05555 R28 2.06567 -0.00001 -0.00003 -0.00002 -0.00005 2.06562 R29 2.62425 0.00007 -0.00023 0.00004 -0.00019 2.62407 R30 2.04760 -0.00001 -0.00001 -0.00001 -0.00002 2.04758 R31 2.04992 -0.00001 -0.00000 -0.00002 -0.00002 2.04990 A1 1.94486 -0.00001 0.00005 -0.00003 0.00002 1.94488 A2 1.93735 0.00000 -0.00016 0.00004 -0.00012 1.93723 A3 1.94425 -0.00001 0.00012 -0.00005 0.00007 1.94432 A4 1.87510 0.00000 -0.00049 0.00002 -0.00047 1.87463 A5 1.88693 0.00001 0.00018 -0.00002 0.00016 1.88708 A6 1.87214 0.00001 0.00030 0.00004 0.00034 1.87249 A7 2.11290 0.00001 0.00047 0.00003 0.00050 2.11340 A8 2.11649 -0.00001 -0.00047 -0.00001 -0.00048 2.11602 A9 2.05363 -0.00000 -0.00001 -0.00002 -0.00003 2.05360 A10 2.11678 0.00001 0.00001 0.00001 0.00002 2.11681 A11 2.08499 0.00002 -0.00000 0.00008 0.00007 2.08506 A12 2.08137 -0.00003 -0.00001 -0.00009 -0.00010 2.08127 A13 2.11306 0.00001 -0.00002 0.00004 0.00002 2.11307 A14 2.08189 -0.00001 -0.00009 -0.00003 -0.00012 2.08178 A15 2.08780 -0.00001 0.00011 -0.00001 0.00010 2.08790 A16 2.11417 0.00003 0.00001 0.00005 0.00007 2.11424 A17 2.05298 -0.00004 0.00004 -0.00008 -0.00005 2.05293 A18 2.11603 0.00002 -0.00005 0.00003 -0.00002 2.11601 A19 2.11264 0.00003 -0.00004 0.00005 0.00001 2.11265 A20 2.11334 0.00003 -0.00001 0.00005 0.00004 2.11338 A21 2.05721 -0.00005 0.00005 -0.00009 -0.00005 2.05716 A22 2.11384 0.00001 -0.00003 0.00004 0.00001 2.11385 A23 2.08466 0.00001 0.00007 0.00004 0.00011 2.08477 A24 2.08437 -0.00002 -0.00004 -0.00007 -0.00012 2.08425 A25 2.10846 0.00002 -0.00002 0.00003 0.00001 2.10846 A26 2.10964 -0.00005 -0.00003 -0.00016 -0.00019 2.10946 A27 2.06505 0.00003 0.00005 0.00013 0.00018 2.06523 A28 2.06601 -0.00001 0.00004 -0.00003 0.00001 2.06602 A29 2.07325 -0.00001 -0.00005 -0.00001 -0.00005 2.07320 A30 2.14393 0.00002 0.00000 0.00004 0.00004 2.14397 A31 2.10799 0.00002 -0.00003 0.00003 -0.00000 2.10799 A32 2.10070 0.00003 0.00005 0.00011 0.00016 2.10086 A33 2.07446 -0.00005 -0.00002 -0.00013 -0.00016 2.07430 A34 2.11287 0.00001 -0.00002 0.00004 0.00002 2.11289 A35 2.08667 0.00001 0.00009 0.00004 0.00013 2.08680 A36 2.08332 -0.00002 -0.00007 -0.00007 -0.00014 2.08317 A37 2.10661 0.00003 -0.00006 0.00002 -0.00004 2.10656 A38 2.07652 -0.00002 -0.00012 -0.00007 -0.00019 2.07633 A39 2.10006 -0.00001 0.00018 0.00005 0.00023 2.10029 A40 1.93623 0.00001 -0.00000 0.00008 0.00008 1.93631 A41 1.89687 0.00001 -0.00000 0.00002 0.00002 1.89689 A42 1.93725 -0.00005 0.00008 -0.00015 -0.00007 1.93718 A43 1.90934 0.00000 0.00005 0.00003 0.00008 1.90941 A44 1.87477 0.00001 -0.00000 0.00002 0.00001 1.87478 A45 1.90914 0.00001 -0.00013 0.00000 -0.00012 1.90902 A46 2.11315 0.00002 0.00000 0.00004 0.00005 2.11320 A47 2.08826 -0.00001 0.00003 -0.00001 0.00002 2.08828 A48 2.08149 -0.00001 -0.00003 -0.00003 -0.00006 2.08143 A49 2.11674 0.00001 -0.00002 0.00001 -0.00001 2.11673 A50 2.08480 0.00002 0.00005 0.00008 0.00013 2.08493 A51 2.08163 -0.00003 -0.00002 -0.00009 -0.00011 2.08151 D1 2.73674 -0.00001 -0.02952 -0.00019 -0.02971 2.70703 D2 -0.42437 -0.00000 -0.03033 -0.00001 -0.03035 -0.45472 D3 -1.45724 -0.00001 -0.03022 -0.00015 -0.03037 -1.48762 D4 1.66483 -0.00000 -0.03103 0.00003 -0.03101 1.63382 D5 0.62782 -0.00000 -0.02987 -0.00011 -0.02998 0.59784 D6 -2.53330 0.00000 -0.03068 0.00007 -0.03061 -2.56391 D7 3.11541 0.00000 -0.00095 0.00020 -0.00075 3.11466 D8 -0.03586 0.00000 -0.00102 0.00020 -0.00083 -0.03669 D9 -0.00734 0.00000 -0.00016 0.00002 -0.00013 -0.00748 D10 3.12457 -0.00000 -0.00023 0.00002 -0.00021 3.12436 D11 -3.11978 -0.00001 0.00096 -0.00024 0.00072 -3.11906 D12 0.01592 -0.00001 0.00112 -0.00028 0.00084 0.01676 D13 0.00293 -0.00000 0.00018 -0.00006 0.00011 0.00304 D14 3.13863 -0.00001 0.00033 -0.00010 0.00023 3.13886 D15 0.00650 0.00000 0.00003 0.00003 0.00006 0.00656 D16 3.11635 0.00000 -0.00009 0.00006 -0.00003 3.11632 D17 -3.12543 0.00000 0.00011 0.00003 0.00014 -3.12529 D18 -0.01558 0.00000 -0.00002 0.00006 0.00004 -0.01554 D19 3.13704 0.00000 -0.00011 0.00004 -0.00006 3.13698 D20 -0.00100 -0.00000 0.00007 -0.00004 0.00004 -0.00097 D21 0.02730 0.00000 0.00002 0.00001 0.00003 0.02733 D22 -3.11074 -0.00000 0.00020 -0.00007 0.00013 -3.11061 D23 0.66370 -0.00000 -0.00043 -0.00018 -0.00061 0.66309 D24 -2.47756 -0.00000 -0.00040 -0.00021 -0.00060 -2.47816 D25 -2.48157 0.00000 -0.00062 -0.00010 -0.00072 -2.48229 D26 0.66036 0.00000 -0.00058 -0.00013 -0.00071 0.65965 D27 -0.00339 -0.00000 -0.00005 -0.00001 -0.00006 -0.00344 D28 -3.11926 -0.00000 -0.00023 -0.00003 -0.00026 -3.11952 D29 -3.14143 -0.00000 0.00013 -0.00008 0.00004 -3.14138 D30 0.02589 -0.00001 -0.00005 -0.00011 -0.00016 0.02573 D31 3.14155 -0.00000 -0.00000 -0.00002 -0.00002 3.14153 D32 0.02706 -0.00000 -0.00002 -0.00006 -0.00008 0.02698 D33 -0.00036 -0.00000 -0.00003 0.00000 -0.00003 -0.00039 D34 -3.11485 -0.00000 -0.00006 -0.00003 -0.00009 -3.11495 D35 3.14132 0.00000 -0.00015 0.00003 -0.00012 3.14120 D36 0.02733 -0.00000 -0.00016 0.00000 -0.00016 0.02717 D37 0.00005 -0.00000 -0.00012 0.00000 -0.00011 -0.00006 D38 -3.11394 -0.00000 -0.00012 -0.00002 -0.00015 -3.11409 D39 0.00057 0.00000 0.00012 -0.00000 0.00011 0.00068 D40 -3.13131 0.00000 0.00012 0.00001 0.00013 -3.13118 D41 3.11507 0.00000 0.00014 0.00004 0.00018 3.11525 D42 -0.01681 0.00000 0.00015 0.00005 0.00020 -0.01661 D43 -0.00044 -0.00000 -0.00005 -0.00001 -0.00006 -0.00050 D44 -3.14139 -0.00000 0.00005 -0.00004 0.00001 -3.14138 D45 3.13168 -0.00000 -0.00005 -0.00002 -0.00008 3.13160 D46 -0.00927 -0.00000 0.00004 -0.00005 -0.00001 -0.00928 D47 0.00013 -0.00000 -0.00010 0.00002 -0.00008 0.00005 D48 3.13172 -0.00000 0.00005 -0.00002 0.00003 3.13175 D49 3.14105 0.00000 -0.00020 0.00005 -0.00016 3.14090 D50 -0.01054 -0.00000 -0.00005 0.00001 -0.00004 -0.01058 D51 0.00989 -0.00003 0.00272 -0.00084 0.00189 0.01178 D52 -3.13113 -0.00003 0.00311 -0.00097 0.00214 -3.12900 D53 -3.13102 -0.00003 0.00282 -0.00087 0.00196 -3.12906 D54 0.01113 -0.00003 0.00321 -0.00100 0.00221 0.01334 D55 0.00006 0.00000 0.00019 -0.00002 0.00017 0.00023 D56 3.11410 0.00000 0.00020 0.00001 0.00021 3.11431 D57 -3.13168 0.00000 0.00003 0.00002 0.00006 -3.13162 D58 -0.01763 0.00000 0.00004 0.00005 0.00010 -0.01754 D59 1.04016 -0.00001 -0.00101 -0.00024 -0.00125 1.03892 D60 3.14006 0.00001 -0.00095 -0.00014 -0.00109 3.13897 D61 -1.04285 -0.00000 -0.00106 -0.00022 -0.00127 -1.04412 D62 -2.10087 -0.00001 -0.00063 -0.00037 -0.00100 -2.10187 D63 -0.00097 0.00001 -0.00057 -0.00027 -0.00084 -0.00182 D64 2.09930 -0.00000 -0.00068 -0.00035 -0.00103 2.09828 D65 0.00242 0.00000 -0.00008 0.00006 -0.00002 0.00240 D66 -3.13329 0.00001 -0.00023 0.00010 -0.00013 -3.13343 D67 3.11839 0.00001 0.00010 0.00008 0.00018 3.11857 D68 -0.01732 0.00001 -0.00005 0.00012 0.00007 -0.01725 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.056548 0.001800 NO RMS Displacement 0.008106 0.001200 NO Predicted change in Energy=-3.656058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023503 -0.030180 -0.132876 2 6 0 0.012139 -0.018243 1.374150 3 6 0 1.202161 -0.040407 2.104386 4 6 0 1.197397 0.002396 3.491616 5 6 0 -0.003556 0.061555 4.208480 6 6 0 -0.010552 0.101445 5.689189 7 6 0 0.957634 0.828981 6.398161 8 6 0 0.952406 0.867274 7.780987 9 6 0 -0.021049 0.178764 8.513246 10 6 0 -0.988362 -0.548116 7.813251 11 6 0 -0.982629 -0.585499 6.426286 12 1 0 -1.727647 -1.176599 5.907949 13 1 0 -1.751081 -1.100139 8.347495 14 6 0 0.015724 0.251429 10.006361 15 8 0 0.868316 0.906861 10.575540 16 6 0 -1.027382 -0.506630 10.804415 17 1 0 -0.980124 -1.577724 10.591203 18 1 0 -0.844165 -0.340640 11.863700 19 1 0 -2.035583 -0.167179 10.553162 20 1 0 1.695481 1.437586 8.323514 21 1 0 1.706875 1.390263 5.853162 22 6 0 -1.195910 0.077098 3.476545 23 6 0 -1.185458 0.039341 2.088502 24 1 0 -2.127106 0.060427 1.550392 25 1 0 -2.143754 0.143249 3.997371 26 1 0 2.138794 -0.040370 4.026279 27 1 0 2.149442 -0.101275 1.579222 28 1 0 -0.904645 -0.439422 -0.535457 29 1 0 0.135151 0.982926 -0.532299 30 1 0 0.853047 -0.624872 -0.520315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507116 0.000000 3 C 2.528770 1.396384 0.000000 4 C 3.809990 2.426711 1.387898 0.000000 5 C 4.342409 2.835497 2.427213 1.399886 0.000000 6 C 5.823652 4.316758 3.787031 2.509637 1.481262 7 C 6.653210 5.181934 4.387726 3.031292 2.511480 8 C 8.018572 6.535733 5.754134 4.382549 3.784950 9 C 8.648761 7.141891 6.528229 5.170347 4.306397 10 C 8.027020 6.537873 6.135739 4.874129 3.786279 11 C 6.659075 5.180292 4.873321 3.702759 2.509168 12 H 6.393150 4.992392 4.933741 3.972981 2.719138 13 H 8.729871 7.273718 6.987208 5.786939 4.640562 14 C 10.143150 8.636424 7.995875 6.625729 5.801022 15 O 10.782482 9.287327 8.530488 7.149010 6.481833 16 C 10.997986 9.499949 8.993261 7.660665 6.699061 17 H 10.881545 9.400566 8.896728 7.592267 6.661837 18 H 12.031918 10.529380 9.976061 8.624235 7.711729 19 H 10.883474 9.405829 9.048805 7.768291 6.666066 20 H 8.744162 7.297037 6.411348 5.065086 4.659795 21 H 6.378405 4.991751 4.044117 2.786152 2.719562 22 C 3.811351 2.426632 2.765389 2.394520 1.399171 23 C 2.530007 1.395655 2.389003 2.765518 2.427281 24 H 2.732530 2.147934 3.376551 3.850199 3.402190 25 H 4.667550 3.399301 3.848671 3.382147 2.152136 26 H 4.666168 3.399550 2.137980 1.083477 2.152499 27 H 2.730558 2.148724 1.084824 2.138782 3.402192 28 H 1.091334 2.159741 3.400972 4.564109 4.854676 29 H 1.094709 2.156854 3.022884 4.275710 4.831475 30 H 1.091747 2.159658 2.711556 4.075246 4.854530 6 7 8 9 10 6 C 0.000000 7 C 1.403329 0.000000 8 C 2.426808 1.383366 0.000000 9 C 2.825135 2.419543 1.399237 0.000000 10 C 2.426867 2.772323 2.402279 1.397871 0.000000 11 C 1.400049 2.401283 2.773106 2.421598 1.387480 12 H 2.151667 3.387239 3.855952 3.396625 2.138155 13 H 3.397034 3.854678 3.391236 2.157795 1.082537 14 C 4.319857 3.773575 2.491773 1.495335 2.541101 15 O 5.029665 4.179060 2.796099 2.360964 3.632417 16 C 5.250642 5.013903 3.866302 2.594596 2.991707 17 H 5.271567 5.208525 4.196427 2.884958 2.962631 18 H 6.246194 5.872530 4.621176 3.488960 4.058322 19 H 5.275523 5.216868 4.205131 2.887781 2.957854 20 H 3.411083 2.149838 1.082475 2.137079 3.377335 21 H 2.153484 1.083247 2.135240 3.395511 3.855329 22 C 2.510271 3.706605 4.875229 5.172909 4.386454 23 C 3.788035 4.877452 6.136800 6.530898 5.758186 24 H 4.648776 5.797168 6.996763 7.275357 6.394565 25 H 2.722967 3.981536 4.942284 4.990017 4.046462 26 H 2.721225 2.788680 4.040936 4.984557 4.937415 27 H 4.647418 5.050540 6.390060 7.271186 6.993468 28 H 6.311747 7.290541 8.620865 9.112734 8.349835 29 H 6.285312 6.980792 8.354160 9.082564 8.558888 30 H 6.311203 7.070357 8.434926 9.111263 8.534928 11 12 13 14 15 11 C 0.000000 12 H 1.083109 0.000000 13 H 2.132233 2.440856 0.000000 14 C 3.809737 4.677134 2.774919 0.000000 15 O 4.782201 5.732908 3.981642 1.216745 0.000000 16 C 4.379068 4.991453 2.629154 1.516448 2.375713 17 H 4.281477 4.759470 2.420060 2.163228 3.096795 18 H 5.444685 6.078678 3.709856 2.130647 2.479557 19 H 4.279581 4.763587 2.411706 2.163812 3.096238 20 H 3.855466 4.938291 4.280118 2.657165 2.457131 21 H 3.386080 4.288091 4.937738 4.626662 4.820551 22 C 3.030758 2.786795 5.041849 6.643564 7.439440 23 C 4.387247 4.044831 6.386966 8.011262 8.774987 24 H 5.049890 4.547318 6.905715 8.725343 9.546847 25 H 2.789071 2.359122 4.541342 6.386158 7.275162 26 H 3.974981 4.447591 5.909919 6.352476 6.738262 27 H 5.791232 5.909824 7.875362 8.700220 9.142831 28 H 6.963712 6.537450 8.947616 10.604446 11.331819 29 H 7.220200 7.043462 9.313848 10.564692 11.132269 30 H 7.185160 6.948883 9.254481 10.596223 11.201091 16 17 18 19 20 16 C 0.000000 17 H 1.093131 0.000000 18 H 1.087752 1.779919 0.000000 19 H 1.093079 1.762123 1.779627 0.000000 20 H 4.165193 4.625297 4.705826 4.633296 0.000000 21 H 5.965675 6.203059 6.755027 6.206579 2.470832 22 C 7.353014 7.307759 8.404914 7.130444 5.805530 23 C 8.734427 8.657539 9.788532 8.509750 7.009300 24 H 9.336374 9.259339 10.400534 9.006112 7.898349 25 H 6.928527 6.913350 7.987629 6.564028 5.927103 26 H 7.495679 7.428952 8.391267 7.748658 4.565863 27 H 9.765281 9.653491 10.713984 9.902039 6.932507 28 H 11.340735 11.184989 12.399697 11.149467 9.421527 29 H 11.493100 11.468786 12.504866 11.354394 9.003709 30 H 11.480397 11.301959 12.503005 11.453190 9.120129 21 22 23 24 25 21 H 0.000000 22 C 3.974780 0.000000 23 C 4.935915 1.388597 0.000000 24 H 5.914534 2.139502 1.084762 0.000000 25 H 4.452679 1.083533 2.138436 2.448436 0.000000 26 H 2.360247 3.381754 3.848634 4.933364 4.286580 27 H 4.548309 3.850070 3.376492 4.279701 4.933434 28 H 7.140185 4.055588 2.682019 2.468811 4.735127 29 H 6.588654 4.320079 3.082686 3.210360 5.139686 30 H 6.738769 4.545975 3.376775 3.693072 5.475428 26 27 28 29 30 26 H 0.000000 27 H 2.447838 0.000000 28 H 5.498290 3.730101 0.000000 29 H 5.083538 3.113098 1.761890 0.000000 30 H 4.760915 2.522469 1.767513 1.760833 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811529 0.040401 -0.004279 2 6 0 -4.304546 0.034742 0.014853 3 6 0 -3.593627 -1.068824 0.490904 4 6 0 -2.205942 -1.091067 0.481049 5 6 0 -1.469332 -0.002339 -0.000365 6 6 0 0.011786 -0.022167 -0.006200 7 6 0 0.718677 -1.196003 -0.309096 8 6 0 2.101883 -1.216116 -0.315030 9 6 0 2.836602 -0.063083 -0.017431 10 6 0 2.138684 1.109630 0.285382 11 6 0 0.751349 1.128971 0.290562 12 1 0 0.234033 2.043559 0.553313 13 1 0 2.674637 2.017998 0.529329 14 6 0 4.330037 -0.135779 -0.037301 15 8 0 4.897669 -1.174482 -0.319008 16 6 0 5.130350 1.107135 0.300748 17 1 0 4.896822 1.460083 1.308631 18 1 0 6.189490 0.867299 0.238244 19 1 0 4.901235 1.920889 -0.392168 20 1 0 2.643032 -2.121418 -0.558627 21 1 0 0.172354 -2.095176 -0.566862 22 6 0 -2.182034 1.105851 -0.471162 23 6 0 -3.570530 1.120951 -0.463918 24 1 0 -4.093300 1.992568 -0.843001 25 1 0 -1.645255 1.958294 -0.870226 26 1 0 -1.687010 -1.954424 0.880108 27 1 0 -4.134637 -1.922660 0.884751 28 1 0 -6.206912 1.057184 0.024598 29 1 0 -6.194018 -0.434036 -0.913674 30 1 0 -6.222792 -0.508125 0.845365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342805 0.2019802 0.1887965 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4820702261 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.04D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000351 0.000002 -0.000003 Ang= -0.04 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) = -655.459121824 A.U. after 9 cycles NFock= 9 Conv=0.56D-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 -0.000002597 0.000011696 -0.000002493 2 6 0.000024242 0.000022141 -0.000019293 3 6 -0.000001123 -0.000005678 -0.000052335 4 6 0.000064344 -0.000010912 -0.000022681 5 6 0.000017344 0.000004745 0.000396596 6 6 -0.000006439 -0.000013321 -0.000383815 7 6 0.000055559 0.000044337 0.000011390 8 6 -0.000022508 0.000019150 0.000055789 9 6 -0.000025190 -0.000008219 -0.000090922 10 6 0.000025546 -0.000011343 0.000057927 11 6 -0.000049953 -0.000039747 -0.000000979 12 1 0.000000876 0.000000356 0.000003618 13 1 -0.000010127 -0.000011941 -0.000017409 14 6 0.000045594 0.000031319 0.000093223 15 8 -0.000031854 -0.000057667 0.000015285 16 6 0.000003437 -0.000001997 0.000021862 17 1 -0.000002081 0.000010928 -0.000003706 18 1 0.000001387 0.000002817 0.000030726 19 1 0.000004272 0.000024314 -0.000018797 20 1 0.000013046 0.000013497 -0.000018448 21 1 -0.000000689 -0.000003438 0.000006508 22 6 -0.000082156 0.000001810 -0.000049618 23 6 -0.000012894 -0.000011066 -0.000034057 24 1 -0.000017128 0.000019065 0.000005829 25 1 0.000007301 -0.000004789 0.000005006 26 1 -0.000006670 0.000001151 0.000003094 27 1 0.000015714 -0.000000326 0.000007945 28 1 -0.000015673 -0.000014750 -0.000003457 29 1 -0.000003785 0.000000764 0.000002337 30 1 0.000012207 -0.000012895 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396596 RMS 0.000064417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237785 RMS 0.000032345 Search for a local minimum. Step number 17 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.40D-07 DEPred=-3.66D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 7.45D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00420 0.00716 0.01961 0.02636 Eigenvalues --- 0.02675 0.02682 0.02732 0.02738 0.02769 Eigenvalues --- 0.02774 0.02785 0.02785 0.02805 0.02814 Eigenvalues --- 0.02819 0.02825 0.02843 0.02851 0.02856 Eigenvalues --- 0.02868 0.03034 0.03680 0.07053 0.07116 Eigenvalues --- 0.07148 0.07317 0.14486 0.15529 0.15802 Eigenvalues --- 0.15986 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16018 0.16175 Eigenvalues --- 0.16434 0.21150 0.22002 0.22011 0.22793 Eigenvalues --- 0.23007 0.23683 0.24180 0.24942 0.24998 Eigenvalues --- 0.25002 0.25084 0.26193 0.30320 0.31396 Eigenvalues --- 0.32133 0.32172 0.32172 0.32206 0.32508 Eigenvalues --- 0.32819 0.33221 0.33257 0.33363 0.33705 Eigenvalues --- 0.33742 0.33753 0.33763 0.34729 0.36869 Eigenvalues --- 0.45412 0.49818 0.49837 0.50098 0.51295 Eigenvalues --- 0.54842 0.54970 0.55969 0.56449 0.56720 Eigenvalues --- 0.56829 0.58053 0.75771 0.96745 Eigenvalue 1 is 5.16D-05 Eigenvector: D4 D6 D3 D2 D5 1 -0.41558 -0.41048 -0.40795 -0.40685 -0.40285 D1 D54 D53 D52 D51 1 -0.39921 0.03036 0.02911 0.02909 0.02784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.68065334D-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: 1.73043 -0.73043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00601865 RMS(Int)= 0.00006062 Iteration 2 RMS(Cart)= 0.00006272 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84804 0.00000 -0.00001 0.00000 -0.00000 2.84803 R2 2.06232 0.00002 0.00006 0.00002 0.00008 2.06240 R3 2.06870 -0.00000 0.00000 -0.00003 -0.00003 2.06867 R4 2.06310 0.00002 -0.00019 0.00001 -0.00018 2.06293 R5 2.63878 0.00002 -0.00020 0.00001 -0.00019 2.63859 R6 2.63741 0.00003 0.00017 0.00003 0.00020 2.63760 R7 2.62275 0.00006 0.00022 0.00005 0.00027 2.62302 R8 2.05002 0.00001 -0.00007 -0.00000 -0.00007 2.04995 R9 2.64540 0.00008 -0.00019 0.00007 -0.00012 2.64529 R10 2.04748 -0.00000 -0.00002 -0.00001 -0.00003 2.04745 R11 2.79918 -0.00024 -0.00020 -0.00033 -0.00053 2.79865 R12 2.64405 0.00010 0.00014 0.00010 0.00024 2.64429 R13 2.65191 0.00009 -0.00003 0.00008 0.00005 2.65196 R14 2.64571 0.00008 -0.00004 0.00007 0.00003 2.64574 R15 2.61418 0.00006 0.00009 0.00006 0.00015 2.61433 R16 2.04704 -0.00001 -0.00002 -0.00001 -0.00004 2.04700 R17 2.64417 0.00003 -0.00008 -0.00000 -0.00008 2.64409 R18 2.04558 0.00001 -0.00005 -0.00000 -0.00005 2.04553 R19 2.64159 0.00003 -0.00011 -0.00001 -0.00012 2.64148 R20 2.82577 0.00014 0.00018 0.00014 0.00032 2.82609 R21 2.62196 0.00007 0.00010 0.00007 0.00017 2.62213 R22 2.04570 0.00000 -0.00004 -0.00000 -0.00004 2.04566 R23 2.04678 -0.00000 -0.00002 -0.00001 -0.00003 2.04675 R24 2.29932 -0.00005 -0.00008 -0.00004 -0.00011 2.29920 R25 2.86567 -0.00001 -0.00001 -0.00000 -0.00001 2.86566 R26 2.06572 -0.00001 -0.00006 -0.00003 -0.00009 2.06563 R27 2.05555 0.00003 -0.00002 0.00002 -0.00000 2.05555 R28 2.06562 0.00001 -0.00003 0.00000 -0.00003 2.06559 R29 2.62407 0.00004 -0.00014 0.00003 -0.00011 2.62396 R30 2.04758 -0.00000 -0.00002 -0.00001 -0.00003 2.04755 R31 2.04990 0.00001 -0.00001 0.00000 -0.00001 2.04989 A1 1.94488 -0.00000 0.00002 -0.00003 -0.00002 1.94487 A2 1.93723 0.00000 -0.00009 0.00005 -0.00004 1.93718 A3 1.94432 -0.00001 0.00005 -0.00005 0.00000 1.94433 A4 1.87463 0.00000 -0.00034 0.00003 -0.00031 1.87432 A5 1.88708 0.00000 0.00011 -0.00004 0.00008 1.88716 A6 1.87249 0.00001 0.00025 0.00004 0.00029 1.87278 A7 2.11340 0.00001 0.00036 0.00004 0.00040 2.11380 A8 2.11602 -0.00001 -0.00035 -0.00001 -0.00036 2.11565 A9 2.05360 0.00000 -0.00002 -0.00002 -0.00004 2.05356 A10 2.11681 0.00001 0.00002 0.00001 0.00003 2.11683 A11 2.08506 0.00001 0.00005 0.00006 0.00011 2.08518 A12 2.08127 -0.00002 -0.00007 -0.00007 -0.00014 2.08113 A13 2.11307 0.00001 0.00001 0.00004 0.00006 2.11313 A14 2.08178 -0.00000 -0.00008 -0.00002 -0.00010 2.08167 A15 2.08790 -0.00001 0.00007 -0.00003 0.00005 2.08794 A16 2.11424 0.00003 0.00005 0.00006 0.00011 2.11435 A17 2.05293 -0.00004 -0.00003 -0.00010 -0.00013 2.05280 A18 2.11601 0.00002 -0.00002 0.00004 0.00002 2.11603 A19 2.11265 0.00003 0.00001 0.00005 0.00006 2.11270 A20 2.11338 0.00002 0.00003 0.00005 0.00008 2.11346 A21 2.05716 -0.00005 -0.00003 -0.00011 -0.00014 2.05702 A22 2.11385 0.00002 0.00001 0.00004 0.00005 2.11390 A23 2.08477 -0.00000 0.00008 0.00002 0.00009 2.08486 A24 2.08425 -0.00001 -0.00008 -0.00006 -0.00014 2.08411 A25 2.10846 0.00002 0.00000 0.00003 0.00003 2.10849 A26 2.10946 -0.00003 -0.00014 -0.00013 -0.00026 2.10919 A27 2.06523 0.00002 0.00013 0.00010 0.00023 2.06546 A28 2.06602 -0.00002 0.00001 -0.00004 -0.00003 2.06599 A29 2.07320 0.00000 -0.00004 -0.00000 -0.00004 2.07316 A30 2.14397 0.00002 0.00003 0.00004 0.00007 2.14404 A31 2.10799 0.00002 -0.00000 0.00003 0.00003 2.10801 A32 2.10086 0.00001 0.00012 0.00008 0.00020 2.10105 A33 2.07430 -0.00003 -0.00012 -0.00011 -0.00023 2.07408 A34 2.11289 0.00001 0.00001 0.00004 0.00006 2.11295 A35 2.08680 -0.00000 0.00009 0.00001 0.00011 2.08690 A36 2.08317 -0.00001 -0.00011 -0.00006 -0.00016 2.08301 A37 2.10656 0.00004 -0.00003 0.00003 -0.00000 2.10656 A38 2.07633 0.00001 -0.00014 -0.00003 -0.00016 2.07617 A39 2.10029 -0.00005 0.00017 -0.00000 0.00016 2.10045 A40 1.93631 0.00000 0.00006 0.00007 0.00012 1.93643 A41 1.89689 0.00002 0.00001 0.00003 0.00005 1.89694 A42 1.93718 -0.00005 -0.00005 -0.00017 -0.00022 1.93696 A43 1.90941 0.00000 0.00006 0.00003 0.00009 1.90950 A44 1.87478 0.00002 0.00001 0.00002 0.00003 1.87481 A45 1.90902 0.00001 -0.00009 0.00002 -0.00006 1.90895 A46 2.11320 0.00001 0.00003 0.00005 0.00008 2.11328 A47 2.08828 -0.00002 0.00001 -0.00003 -0.00002 2.08826 A48 2.08143 0.00000 -0.00005 -0.00001 -0.00006 2.08137 A49 2.11673 0.00001 -0.00001 0.00001 0.00000 2.11673 A50 2.08493 0.00001 0.00009 0.00006 0.00015 2.08508 A51 2.08151 -0.00002 -0.00008 -0.00007 -0.00015 2.08136 D1 2.70703 -0.00001 -0.02170 -0.00022 -0.02193 2.68510 D2 -0.45472 -0.00000 -0.02217 0.00003 -0.02213 -0.47685 D3 -1.48762 -0.00001 -0.02219 -0.00017 -0.02236 -1.50997 D4 1.63382 0.00000 -0.02265 0.00008 -0.02256 1.61126 D5 0.59784 -0.00000 -0.02190 -0.00012 -0.02202 0.57582 D6 -2.56391 0.00000 -0.02236 0.00014 -0.02222 -2.58613 D7 3.11466 0.00001 -0.00055 0.00028 -0.00026 3.11440 D8 -0.03669 0.00001 -0.00060 0.00028 -0.00032 -0.03701 D9 -0.00748 0.00000 -0.00010 0.00004 -0.00006 -0.00753 D10 3.12436 0.00000 -0.00015 0.00004 -0.00012 3.12424 D11 -3.11906 -0.00001 0.00053 -0.00032 0.00020 -3.11886 D12 0.01676 -0.00001 0.00061 -0.00039 0.00022 0.01698 D13 0.00304 -0.00000 0.00008 -0.00008 0.00001 0.00305 D14 3.13886 -0.00001 0.00017 -0.00014 0.00002 3.13889 D15 0.00656 0.00000 0.00005 0.00002 0.00006 0.00662 D16 3.11632 0.00000 -0.00002 0.00003 0.00001 3.11633 D17 -3.12529 0.00000 0.00010 0.00002 0.00012 -3.12517 D18 -0.01554 0.00000 0.00003 0.00003 0.00007 -0.01547 D19 3.13698 0.00000 -0.00005 0.00005 -0.00000 3.13698 D20 -0.00097 -0.00000 0.00003 -0.00003 -0.00001 -0.00097 D21 0.02733 0.00000 0.00002 0.00003 0.00005 0.02738 D22 -3.11061 -0.00000 0.00010 -0.00005 0.00005 -3.11056 D23 0.66309 0.00000 -0.00045 -0.00028 -0.00072 0.66236 D24 -2.47816 0.00000 -0.00044 -0.00030 -0.00074 -2.47890 D25 -2.48229 0.00001 -0.00052 -0.00019 -0.00072 -2.48300 D26 0.65965 0.00001 -0.00052 -0.00022 -0.00073 0.65892 D27 -0.00344 -0.00000 -0.00004 -0.00000 -0.00004 -0.00349 D28 -3.11952 -0.00000 -0.00019 0.00002 -0.00016 -3.11968 D29 -3.14138 -0.00000 0.00003 -0.00008 -0.00005 -3.14143 D30 0.02573 -0.00000 -0.00011 -0.00006 -0.00017 0.02556 D31 3.14153 -0.00000 -0.00001 -0.00001 -0.00002 3.14151 D32 0.02698 -0.00000 -0.00006 -0.00001 -0.00007 0.02690 D33 -0.00039 -0.00000 -0.00002 0.00001 -0.00001 -0.00040 D34 -3.11495 0.00000 -0.00007 0.00001 -0.00006 -3.11501 D35 3.14120 0.00000 -0.00009 0.00004 -0.00005 3.14115 D36 0.02717 0.00000 -0.00011 0.00004 -0.00007 0.02710 D37 -0.00006 0.00000 -0.00008 0.00002 -0.00007 -0.00013 D38 -3.11409 0.00000 -0.00011 0.00002 -0.00009 -3.11417 D39 0.00068 0.00000 0.00008 -0.00002 0.00006 0.00074 D40 -3.13118 0.00000 0.00010 0.00000 0.00010 -3.13108 D41 3.11525 0.00000 0.00013 -0.00002 0.00012 3.11536 D42 -0.01661 0.00000 0.00015 0.00001 0.00015 -0.01646 D43 -0.00050 -0.00000 -0.00004 -0.00000 -0.00004 -0.00054 D44 -3.14138 -0.00000 0.00001 -0.00004 -0.00003 -3.14141 D45 3.13160 -0.00000 -0.00006 -0.00002 -0.00008 3.13152 D46 -0.00928 -0.00000 -0.00001 -0.00006 -0.00006 -0.00934 D47 0.00005 0.00000 -0.00006 0.00003 -0.00003 0.00002 D48 3.13175 -0.00000 0.00002 -0.00003 -0.00001 3.13174 D49 3.14090 0.00000 -0.00011 0.00007 -0.00005 3.14085 D50 -0.01058 -0.00000 -0.00003 0.00000 -0.00003 -0.01061 D51 0.01178 -0.00003 0.00138 -0.00112 0.00026 0.01204 D52 -3.12900 -0.00004 0.00156 -0.00133 0.00023 -3.12877 D53 -3.12906 -0.00004 0.00143 -0.00115 0.00028 -3.12879 D54 0.01334 -0.00004 0.00161 -0.00136 0.00025 0.01359 D55 0.00023 -0.00000 0.00012 -0.00004 0.00009 0.00032 D56 3.11431 -0.00000 0.00015 -0.00004 0.00011 3.11442 D57 -3.13162 0.00000 0.00004 0.00002 0.00007 -3.13155 D58 -0.01754 0.00000 0.00007 0.00002 0.00009 -0.01745 D59 1.03892 -0.00001 -0.00091 -0.00016 -0.00107 1.03785 D60 3.13897 0.00001 -0.00080 -0.00006 -0.00085 3.13811 D61 -1.04412 0.00000 -0.00093 -0.00011 -0.00104 -1.04516 D62 -2.10187 -0.00001 -0.00073 -0.00036 -0.00109 -2.10296 D63 -0.00182 0.00000 -0.00062 -0.00026 -0.00088 -0.00270 D64 2.09828 -0.00000 -0.00075 -0.00032 -0.00107 2.09721 D65 0.00240 0.00000 -0.00001 0.00006 0.00004 0.00245 D66 -3.13343 0.00001 -0.00010 0.00013 0.00003 -3.13340 D67 3.11857 0.00000 0.00013 0.00003 0.00017 3.11874 D68 -0.01725 0.00001 0.00005 0.00010 0.00015 -0.01711 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.042557 0.001800 NO RMS Displacement 0.006019 0.001200 NO Predicted change in Energy=-3.210511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023223 -0.029862 -0.132916 2 6 0 0.012418 -0.018313 1.374116 3 6 0 1.202315 -0.041417 2.104332 4 6 0 1.197584 0.001355 3.491708 5 6 0 -0.003232 0.061351 4.208612 6 6 0 -0.010271 0.101198 5.689043 7 6 0 0.958894 0.827308 6.398189 8 6 0 0.953600 0.865584 7.781094 9 6 0 -0.020823 0.178448 8.513273 10 6 0 -0.989074 -0.547002 7.813213 11 6 0 -0.983361 -0.584324 6.426156 12 1 0 -1.729312 -1.174315 5.907931 13 1 0 -1.752665 -1.098037 8.347188 14 6 0 0.016032 0.251075 10.006558 15 8 0 0.869330 0.905498 10.575712 16 6 0 -1.028062 -0.505841 10.804391 17 1 0 -0.982845 -1.576814 10.590362 18 1 0 -0.844310 -0.340906 11.863747 19 1 0 -2.035667 -0.164304 10.553648 20 1 0 1.697500 1.434947 8.323436 21 1 0 1.709074 1.387514 5.853412 22 6 0 -1.195632 0.077774 3.476526 23 6 0 -1.185218 0.040111 2.088537 24 1 0 -2.126932 0.061925 1.550584 25 1 0 -2.143451 0.144433 3.997304 26 1 0 2.138990 -0.042153 4.026265 27 1 0 2.149589 -0.103055 1.579320 28 1 0 -0.896262 -0.458747 -0.535041 29 1 0 0.112631 0.985469 -0.532247 30 1 0 0.865006 -0.606602 -0.520833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507115 0.000000 3 C 2.528966 1.396283 0.000000 4 C 3.810249 2.426768 1.388043 0.000000 5 C 4.342567 2.835659 2.427323 1.399825 0.000000 6 C 5.823530 4.316642 3.786932 2.509415 1.480984 7 C 6.653236 5.181911 4.387612 3.030974 2.511299 8 C 8.018664 6.535784 5.754141 4.382380 3.784831 9 C 8.648810 7.141946 6.528317 5.170299 4.306289 10 C 8.027026 6.537926 6.135888 4.874175 3.786176 11 C 6.658984 5.180257 4.873407 3.702773 2.508994 12 H 6.393199 4.992540 4.934092 3.973293 2.719175 13 H 8.729659 7.273587 6.987246 5.786909 4.640313 14 C 10.143368 8.636645 7.996124 6.625836 5.801081 15 O 10.782648 9.287470 8.530639 7.149010 6.481813 16 C 10.998020 9.500020 8.993403 7.660684 6.698976 17 H 10.880897 9.399929 8.896351 7.591823 6.661078 18 H 12.032011 10.529502 9.976199 8.624240 7.711700 19 H 10.883921 9.406369 9.049340 7.768677 6.666423 20 H 8.744069 7.296884 6.411092 5.064652 4.659509 21 H 6.378649 4.991902 4.044038 2.785804 2.719570 22 C 3.811202 2.426674 2.765370 2.394484 1.399299 23 C 2.529838 1.395759 2.388977 2.765526 2.427398 24 H 2.732355 2.148115 3.376567 3.850199 3.402237 25 H 4.667287 3.399320 3.848640 3.382101 2.152229 26 H 4.666413 3.399526 2.138033 1.083462 2.152458 27 H 2.731032 2.148671 1.084788 2.138795 3.402182 28 H 1.091375 2.159759 3.397717 4.561862 4.854920 29 H 1.094695 2.156812 3.032071 4.282267 4.831476 30 H 1.091654 2.159589 2.706419 4.071941 4.854653 6 7 8 9 10 6 C 0.000000 7 C 1.403354 0.000000 8 C 2.426934 1.383445 0.000000 9 C 2.825306 2.419596 1.399194 0.000000 10 C 2.426998 2.772292 2.402169 1.397809 0.000000 11 C 1.400065 2.401216 2.773068 2.421643 1.387571 12 H 2.151732 3.387226 3.855898 3.396573 2.138124 13 H 3.397034 3.854621 3.391186 2.157840 1.082516 14 C 4.320196 3.773773 2.491856 1.495504 2.541245 15 O 5.029923 4.179214 2.796173 2.361065 3.632468 16 C 5.250827 5.013971 3.866280 2.594611 2.991715 17 H 5.271105 5.208116 4.196083 2.884567 2.961943 18 H 6.246443 5.872699 4.621272 3.489060 4.058357 19 H 5.276087 5.217138 4.205168 2.887941 2.958343 20 H 3.411069 2.149730 1.082449 2.137163 3.377296 21 H 2.153548 1.083228 2.135207 3.395474 3.855279 22 C 2.510152 3.706737 4.875362 5.172923 4.386327 23 C 3.787859 4.877498 6.136868 6.530864 5.758045 24 H 4.648509 5.797189 6.996771 7.275184 6.394219 25 H 2.722922 3.981847 4.942555 4.990058 4.046212 26 H 2.721158 2.788299 4.040777 4.984646 4.937675 27 H 4.647208 5.050231 6.389887 7.271151 6.993549 28 H 6.311714 7.291448 8.621713 9.112869 8.349236 29 H 6.285021 6.983703 8.356628 9.082429 8.556221 30 H 6.311074 7.066667 8.431914 9.111316 8.538003 11 12 13 14 15 11 C 0.000000 12 H 1.083093 0.000000 13 H 2.132157 2.440561 0.000000 14 C 3.809981 4.677254 2.775230 0.000000 15 O 4.782347 5.732952 3.981875 1.216685 0.000000 16 C 4.379166 4.991385 2.629371 1.516441 2.375767 17 H 4.280846 4.758611 2.419438 2.163276 3.097199 18 H 5.444812 6.078614 3.710060 2.130676 2.479742 19 H 4.280181 4.764101 2.412553 2.163635 3.095799 20 H 3.855404 4.938214 4.280212 2.657403 2.457423 21 H 3.386057 4.288174 4.937663 4.626717 4.820542 22 C 3.030471 2.786445 5.041445 6.643755 7.439599 23 C 4.386981 4.044582 6.386555 8.011402 8.775089 24 H 5.049415 4.546742 6.905028 8.725340 9.546839 25 H 2.788587 2.358199 4.540698 6.386382 7.275405 26 H 3.975236 4.448171 5.910181 6.352703 6.738348 27 H 5.791271 5.910190 7.875380 8.700334 9.142828 28 H 6.962874 6.535893 8.946290 10.604783 11.332577 29 H 7.216981 7.037991 9.309387 10.564803 11.133990 30 H 7.188715 6.955703 9.259347 10.596336 11.199097 16 17 18 19 20 16 C 0.000000 17 H 1.093085 0.000000 18 H 1.087752 1.779935 0.000000 19 H 1.093063 1.762091 1.779573 0.000000 20 H 4.165392 4.625355 4.706194 4.633356 0.000000 21 H 5.965643 6.202609 6.755097 6.206725 2.470506 22 C 7.352979 7.306819 8.405010 7.130912 5.805572 23 C 8.734350 8.656583 9.788571 8.510179 7.009250 24 H 9.336103 9.258076 10.400419 9.006368 7.898290 25 H 6.928447 6.912171 7.987756 6.564494 5.927372 26 H 7.495880 7.428890 8.391392 7.749155 4.565349 27 H 9.765329 9.653134 10.713984 9.902458 6.932023 28 H 11.340296 11.181778 12.399457 11.150962 9.422647 29 H 11.491064 11.466376 12.503426 11.350516 9.007605 30 H 11.482794 11.305509 12.504807 11.456599 9.114936 21 22 23 24 25 21 H 0.000000 22 C 3.975213 0.000000 23 C 4.936264 1.388538 0.000000 24 H 5.914934 2.139351 1.084755 0.000000 25 H 4.453350 1.083519 2.138336 2.448166 0.000000 26 H 2.359500 3.381760 3.848625 4.933347 4.286601 27 H 4.547935 3.850012 3.376498 4.279798 4.933365 28 H 7.142043 4.058342 2.686171 2.476990 4.739352 29 H 6.594460 4.313435 3.073536 3.194802 5.129725 30 H 6.732009 4.549009 3.380898 3.699918 5.479820 26 27 28 29 30 26 H 0.000000 27 H 2.447726 0.000000 28 H 5.494708 3.724815 0.000000 29 H 5.093346 3.129345 1.761713 0.000000 30 H 4.755811 2.512838 1.767521 1.760935 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811571 0.040613 -0.004658 2 6 0 -4.304596 0.034563 0.014984 3 6 0 -3.593691 -1.069078 0.490583 4 6 0 -2.205861 -1.091323 0.480703 5 6 0 -1.469220 -0.002479 -0.000222 6 6 0 0.011620 -0.022233 -0.006110 7 6 0 0.718639 -1.196107 -0.308676 8 6 0 2.101926 -1.216140 -0.314685 9 6 0 2.836609 -0.063046 -0.017432 10 6 0 2.138670 1.109665 0.285063 11 6 0 0.751244 1.128989 0.290245 12 1 0 0.234078 2.043733 0.552681 13 1 0 2.674389 2.018206 0.528781 14 6 0 4.330210 -0.135775 -0.037364 15 8 0 4.897785 -1.174439 -0.319074 16 6 0 5.130344 1.107257 0.300644 17 1 0 4.896064 1.460916 1.308053 18 1 0 6.189527 0.867390 0.239011 19 1 0 4.901740 1.920474 -0.393046 20 1 0 2.642856 -2.121577 -0.558148 21 1 0 0.172500 -2.095468 -0.566097 22 6 0 -2.182078 1.105963 -0.470573 23 6 0 -3.570516 1.121048 -0.463368 24 1 0 -4.093133 1.992884 -0.842138 25 1 0 -1.645355 1.958652 -0.869147 26 1 0 -1.687031 -1.954864 0.879452 27 1 0 -4.134547 -1.923075 0.884193 28 1 0 -6.206997 1.056529 0.046846 29 1 0 -6.193604 -0.412930 -0.924824 30 1 0 -6.223144 -0.526863 0.832173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343115 0.2019802 0.1887913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4806329080 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.51D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000002 -0.000002 Ang= -0.03 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) = -655.459122222 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007080 0.000005132 0.000016652 2 6 0.000025591 0.000023454 -0.000014426 3 6 -0.000011439 -0.000003502 0.000004021 4 6 0.000046536 -0.000012479 -0.000054135 5 6 0.000017385 0.000004442 0.000214432 6 6 -0.000003378 -0.000007357 -0.000215404 7 6 0.000044714 0.000034299 0.000083562 8 6 -0.000005782 0.000030787 -0.000055187 9 6 -0.000003849 0.000012279 0.000008837 10 6 0.000000146 -0.000032949 -0.000051665 11 6 -0.000044074 -0.000031469 0.000075596 12 1 0.000001095 -0.000005685 -0.000008850 13 1 -0.000014230 -0.000011887 0.000007253 14 6 -0.000000443 -0.000020433 -0.000020432 15 8 0.000003795 -0.000028697 0.000046905 16 6 0.000013387 0.000031063 0.000036880 17 1 0.000001811 -0.000010326 -0.000007186 18 1 0.000003439 0.000001574 0.000032901 19 1 -0.000012685 0.000023175 -0.000020496 20 1 0.000017125 0.000013049 0.000010747 21 1 -0.000000550 0.000003887 -0.000007753 22 6 -0.000065308 -0.000003290 -0.000081259 23 6 -0.000005563 -0.000010561 0.000024429 24 1 -0.000020823 0.000015477 -0.000013827 25 1 0.000001483 0.000002667 0.000011024 26 1 -0.000000033 -0.000001966 0.000008868 27 1 0.000021126 0.000000749 -0.000011443 28 1 -0.000023566 -0.000018363 -0.000009480 29 1 -0.000000539 0.000016477 -0.000003359 30 1 0.000021709 -0.000019548 -0.000007206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215404 RMS 0.000041115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089630 RMS 0.000022233 Search for a local minimum. Step number 18 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.99D-07 DEPred=-3.21D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.45D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00427 0.00735 0.01859 0.01966 Eigenvalues --- 0.02678 0.02682 0.02732 0.02739 0.02769 Eigenvalues --- 0.02774 0.02785 0.02785 0.02807 0.02811 Eigenvalues --- 0.02821 0.02835 0.02844 0.02852 0.02858 Eigenvalues --- 0.02867 0.02884 0.03652 0.07044 0.07106 Eigenvalues --- 0.07149 0.07323 0.15180 0.15498 0.15843 Eigenvalues --- 0.15986 0.15994 0.15996 0.15997 0.15997 Eigenvalues --- 0.16000 0.16003 0.16012 0.16036 0.16121 Eigenvalues --- 0.16482 0.21276 0.22002 0.22010 0.22692 Eigenvalues --- 0.23014 0.23834 0.24374 0.24933 0.24998 Eigenvalues --- 0.25003 0.25142 0.26318 0.30340 0.31395 Eigenvalues --- 0.32129 0.32171 0.32172 0.32202 0.32567 Eigenvalues --- 0.32835 0.33222 0.33257 0.33373 0.33710 Eigenvalues --- 0.33743 0.33762 0.33780 0.35414 0.38405 Eigenvalues --- 0.45391 0.49817 0.49838 0.50107 0.51270 Eigenvalues --- 0.54845 0.54970 0.55951 0.56446 0.56715 Eigenvalues --- 0.56831 0.60036 0.65010 0.97353 Eigenvalue 1 is 4.81D-05 Eigenvector: D4 D6 D3 D2 D5 1 0.41556 0.41031 0.40860 0.40699 0.40335 D1 D54 D53 D52 D51 1 0.40003 -0.02270 -0.02233 -0.02156 -0.02119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.22005940D-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: 2.24918 -2.00000 0.75082 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00297988 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84803 0.00000 0.00000 0.00001 0.00001 2.84805 R2 2.06240 0.00003 0.00003 0.00005 0.00008 2.06248 R3 2.06867 0.00002 -0.00004 0.00003 -0.00001 2.06866 R4 2.06293 0.00003 -0.00003 -0.00000 -0.00003 2.06290 R5 2.63859 0.00001 -0.00004 -0.00004 -0.00008 2.63851 R6 2.63760 0.00003 0.00007 0.00006 0.00013 2.63773 R7 2.62302 0.00002 0.00011 0.00004 0.00016 2.62318 R8 2.04995 0.00002 -0.00002 0.00002 0.00000 2.04995 R9 2.64529 0.00007 0.00005 0.00001 0.00006 2.64534 R10 2.04745 0.00000 -0.00002 0.00001 -0.00001 2.04744 R11 2.79865 -0.00008 -0.00045 -0.00010 -0.00055 2.79811 R12 2.64429 0.00009 0.00016 0.00010 0.00025 2.64455 R13 2.65196 0.00008 0.00009 0.00006 0.00015 2.65211 R14 2.64574 0.00008 0.00008 0.00005 0.00013 2.64587 R15 2.61433 -0.00001 0.00009 -0.00001 0.00008 2.61442 R16 2.04700 0.00001 -0.00002 0.00001 -0.00001 2.04699 R17 2.64409 0.00005 -0.00002 0.00002 -0.00001 2.64409 R18 2.04553 0.00002 -0.00001 0.00002 0.00001 2.04554 R19 2.64148 0.00006 -0.00004 0.00002 -0.00002 2.64146 R20 2.82609 0.00007 0.00022 0.00012 0.00034 2.82643 R21 2.62213 -0.00000 0.00011 -0.00000 0.00010 2.62223 R22 2.04566 0.00002 -0.00001 0.00002 0.00001 2.04567 R23 2.04675 0.00001 -0.00002 0.00001 -0.00001 2.04674 R24 2.29920 0.00001 -0.00006 -0.00001 -0.00008 2.29912 R25 2.86566 -0.00000 -0.00001 -0.00001 -0.00001 2.86564 R26 2.06563 0.00001 -0.00005 0.00001 -0.00004 2.06559 R27 2.05555 0.00003 0.00002 0.00003 0.00005 2.05560 R28 2.06559 0.00002 -0.00000 0.00003 0.00003 2.06562 R29 2.62396 -0.00000 0.00000 -0.00005 -0.00005 2.62391 R30 2.04755 0.00000 -0.00002 0.00001 -0.00001 2.04754 R31 2.04989 0.00003 -0.00000 0.00003 0.00003 2.04992 A1 1.94487 -0.00000 -0.00004 -0.00001 -0.00005 1.94482 A2 1.93718 -0.00000 0.00004 0.00001 0.00004 1.93723 A3 1.94433 -0.00001 -0.00005 -0.00001 -0.00006 1.94427 A4 1.87432 0.00000 -0.00003 -0.00006 -0.00009 1.87423 A5 1.88716 -0.00000 -0.00002 0.00000 -0.00002 1.88714 A6 1.87278 0.00001 0.00011 0.00007 0.00017 1.87295 A7 2.11380 0.00001 0.00013 0.00009 0.00021 2.11401 A8 2.11565 -0.00001 -0.00009 -0.00009 -0.00018 2.11547 A9 2.05356 0.00001 -0.00003 0.00000 -0.00003 2.05354 A10 2.11683 0.00000 0.00002 0.00000 0.00002 2.11686 A11 2.08518 -0.00000 0.00008 -0.00000 0.00008 2.08526 A12 2.08113 -0.00000 -0.00010 -0.00000 -0.00011 2.08103 A13 2.11313 0.00001 0.00006 0.00002 0.00007 2.11321 A14 2.08167 0.00000 -0.00004 0.00001 -0.00004 2.08164 A15 2.08794 -0.00001 -0.00002 -0.00002 -0.00004 2.08790 A16 2.11435 0.00002 0.00009 0.00004 0.00012 2.11447 A17 2.05280 -0.00003 -0.00013 -0.00004 -0.00017 2.05263 A18 2.11603 0.00001 0.00004 0.00001 0.00005 2.11608 A19 2.11270 0.00002 0.00007 0.00002 0.00009 2.11279 A20 2.11346 0.00001 0.00007 0.00002 0.00009 2.11355 A21 2.05702 -0.00003 -0.00014 -0.00004 -0.00018 2.05684 A22 2.11390 0.00001 0.00006 0.00002 0.00008 2.11398 A23 2.08486 -0.00001 0.00004 -0.00003 0.00001 2.08487 A24 2.08411 -0.00000 -0.00009 0.00001 -0.00008 2.08402 A25 2.10849 0.00001 0.00004 0.00000 0.00004 2.10853 A26 2.10919 -0.00001 -0.00019 -0.00001 -0.00020 2.10900 A27 2.06546 -0.00000 0.00015 0.00001 0.00016 2.06562 A28 2.06599 -0.00001 -0.00005 -0.00000 -0.00005 2.06594 A29 2.07316 0.00000 -0.00001 -0.00001 -0.00002 2.07314 A30 2.14404 0.00001 0.00006 0.00001 0.00007 2.14411 A31 2.10801 0.00001 0.00004 0.00000 0.00004 2.10806 A32 2.10105 -0.00000 0.00013 0.00001 0.00013 2.10119 A33 2.07408 -0.00001 -0.00016 -0.00001 -0.00018 2.07390 A34 2.11295 0.00001 0.00006 0.00002 0.00008 2.11303 A35 2.08690 -0.00001 0.00004 -0.00003 0.00001 2.08691 A36 2.08301 0.00000 -0.00009 0.00001 -0.00009 2.08292 A37 2.10656 0.00004 0.00003 0.00002 0.00005 2.10662 A38 2.07617 0.00004 -0.00006 0.00002 -0.00004 2.07613 A39 2.10045 -0.00007 0.00003 -0.00004 -0.00001 2.10044 A40 1.93643 -0.00000 0.00010 0.00006 0.00016 1.93659 A41 1.89694 0.00001 0.00005 0.00004 0.00008 1.89702 A42 1.93696 -0.00004 -0.00023 -0.00015 -0.00037 1.93658 A43 1.90950 0.00000 0.00005 0.00002 0.00007 1.90957 A44 1.87481 0.00001 0.00002 0.00001 0.00003 1.87484 A45 1.90895 0.00001 0.00001 0.00002 0.00003 1.90899 A46 2.11328 0.00001 0.00006 0.00002 0.00008 2.11336 A47 2.08826 -0.00001 -0.00004 -0.00005 -0.00008 2.08818 A48 2.08137 0.00001 -0.00003 0.00003 0.00000 2.08137 A49 2.11673 0.00000 0.00001 0.00000 0.00001 2.11675 A50 2.08508 -0.00000 0.00009 -0.00000 0.00009 2.08517 A51 2.08136 -0.00000 -0.00011 0.00000 -0.00010 2.08126 D1 2.68510 -0.00001 -0.00508 -0.00475 -0.00984 2.67527 D2 -0.47685 -0.00000 -0.00487 -0.00473 -0.00959 -0.48644 D3 -1.50997 -0.00000 -0.00512 -0.00483 -0.00995 -1.51993 D4 1.61126 0.00000 -0.00491 -0.00480 -0.00971 1.60155 D5 0.57582 -0.00000 -0.00499 -0.00475 -0.00974 0.56608 D6 -2.58613 0.00000 -0.00478 -0.00472 -0.00950 -2.59563 D7 3.11440 0.00001 0.00023 0.00004 0.00028 3.11468 D8 -0.03701 0.00001 0.00022 0.00003 0.00025 -0.03676 D9 -0.00753 0.00000 0.00003 0.00002 0.00004 -0.00749 D10 3.12424 0.00000 0.00001 0.00001 0.00002 3.12426 D11 -3.11886 -0.00001 -0.00029 -0.00006 -0.00034 -3.11920 D12 0.01698 -0.00001 -0.00035 -0.00011 -0.00046 0.01652 D13 0.00305 -0.00000 -0.00008 -0.00003 -0.00010 0.00295 D14 3.13889 -0.00001 -0.00014 -0.00008 -0.00022 3.13866 D15 0.00662 -0.00000 0.00003 0.00001 0.00004 0.00666 D16 3.11633 -0.00000 0.00004 -0.00002 0.00002 3.11635 D17 -3.12517 0.00000 0.00004 0.00002 0.00006 -3.12511 D18 -0.01547 0.00000 0.00005 -0.00001 0.00004 -0.01543 D19 3.13698 0.00000 0.00005 -0.00002 0.00003 3.13701 D20 -0.00097 -0.00000 -0.00004 -0.00002 -0.00006 -0.00103 D21 0.02738 0.00000 0.00004 0.00001 0.00005 0.02744 D22 -3.11056 -0.00000 -0.00004 0.00000 -0.00004 -3.11060 D23 0.66236 0.00001 -0.00044 0.00021 -0.00024 0.66213 D24 -2.47890 0.00001 -0.00047 0.00020 -0.00027 -2.47918 D25 -2.48300 0.00001 -0.00036 0.00021 -0.00014 -2.48315 D26 0.65892 0.00001 -0.00039 0.00020 -0.00018 0.65873 D27 -0.00349 -0.00000 -0.00001 0.00001 -0.00000 -0.00349 D28 -3.11968 0.00000 -0.00001 0.00002 0.00000 -3.11968 D29 -3.14143 -0.00000 -0.00010 0.00000 -0.00009 -3.14153 D30 0.02556 0.00000 -0.00010 0.00001 -0.00008 0.02547 D31 3.14151 -0.00000 -0.00001 0.00002 0.00000 3.14151 D32 0.02690 0.00000 -0.00003 0.00003 0.00000 0.02691 D33 -0.00040 0.00000 0.00001 0.00003 0.00004 -0.00036 D34 -3.11501 0.00000 -0.00000 0.00004 0.00004 -3.11497 D35 3.14115 0.00000 0.00003 0.00002 0.00005 3.14120 D36 0.02710 0.00000 0.00003 0.00004 0.00007 0.02717 D37 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00011 D38 -3.11417 0.00000 0.00000 0.00003 0.00003 -3.11414 D39 0.00074 -0.00000 -0.00001 -0.00003 -0.00004 0.00070 D40 -3.13108 0.00000 0.00002 -0.00002 0.00000 -3.13107 D41 3.11536 -0.00000 0.00001 -0.00005 -0.00004 3.11532 D42 -0.01646 -0.00000 0.00004 -0.00004 0.00000 -0.01646 D43 -0.00054 -0.00000 -0.00001 0.00000 -0.00001 -0.00055 D44 -3.14141 -0.00000 -0.00004 -0.00001 -0.00005 -3.14145 D45 3.13152 -0.00000 -0.00004 -0.00001 -0.00005 3.13146 D46 -0.00934 -0.00000 -0.00007 -0.00002 -0.00009 -0.00944 D47 0.00002 0.00000 0.00003 0.00003 0.00006 0.00008 D48 3.13174 -0.00000 -0.00004 -0.00002 -0.00005 3.13169 D49 3.14085 0.00000 0.00006 0.00004 0.00010 3.14095 D50 -0.01061 -0.00000 -0.00001 -0.00001 -0.00001 -0.01063 D51 0.01204 -0.00003 -0.00109 -0.00095 -0.00204 0.01000 D52 -3.12877 -0.00004 -0.00131 -0.00107 -0.00238 -3.13115 D53 -3.12879 -0.00003 -0.00113 -0.00096 -0.00208 -3.13087 D54 0.01359 -0.00004 -0.00134 -0.00108 -0.00242 0.01117 D55 0.00032 -0.00000 -0.00002 -0.00004 -0.00006 0.00025 D56 3.11442 -0.00000 -0.00002 -0.00006 -0.00008 3.11434 D57 -3.13155 0.00000 0.00004 0.00001 0.00005 -3.13151 D58 -0.01745 -0.00000 0.00004 -0.00001 0.00003 -0.01742 D59 1.03785 -0.00000 -0.00040 -0.00025 -0.00064 1.03720 D60 3.13811 0.00001 -0.00025 -0.00016 -0.00040 3.13771 D61 -1.04516 0.00001 -0.00034 -0.00020 -0.00054 -1.04570 D62 -2.10296 -0.00001 -0.00062 -0.00037 -0.00099 -2.10395 D63 -0.00270 -0.00000 -0.00046 -0.00028 -0.00075 -0.00344 D64 2.09721 -0.00000 -0.00056 -0.00032 -0.00088 2.09633 D65 0.00245 0.00000 0.00007 0.00001 0.00008 0.00253 D66 -3.13340 0.00001 0.00014 0.00006 0.00020 -3.13320 D67 3.11874 -0.00000 0.00007 0.00001 0.00008 3.11882 D68 -0.01711 0.00000 0.00014 0.00006 0.00019 -0.01691 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.019926 0.001800 NO RMS Displacement 0.002980 0.001200 NO Predicted change in Energy=-2.391891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022832 -0.029604 -0.133021 2 6 0 0.012475 -0.017975 1.374020 3 6 0 1.202395 -0.041159 2.104117 4 6 0 1.197804 0.001366 3.491583 5 6 0 -0.002916 0.061140 4.208728 6 6 0 -0.009872 0.100754 5.688876 7 6 0 0.959433 0.826625 6.398231 8 6 0 0.954204 0.864680 7.781188 9 6 0 -0.020289 0.177621 8.513341 10 6 0 -0.988693 -0.547522 7.813196 11 6 0 -0.983041 -0.584698 6.426080 12 1 0 -1.729127 -1.174558 5.907908 13 1 0 -1.752398 -1.098595 8.346979 14 6 0 0.016754 0.250012 10.006812 15 8 0 0.871472 0.902416 10.576065 16 6 0 -1.029319 -0.504298 10.804508 17 1 0 -0.987426 -1.575282 10.589968 18 1 0 -0.845000 -0.340355 11.863944 19 1 0 -2.035854 -0.159470 10.553901 20 1 0 1.698296 1.433917 8.323407 21 1 0 1.709699 1.386839 5.853595 22 6 0 -1.195437 0.077668 3.476583 23 6 0 -1.185145 0.040327 2.088609 24 1 0 -2.126969 0.062412 1.550830 25 1 0 -2.143207 0.144166 3.997459 26 1 0 2.139282 -0.042184 4.026000 27 1 0 2.149674 -0.102685 1.579100 28 1 0 -0.892641 -0.467491 -0.534715 29 1 0 0.102086 0.986487 -0.532551 30 1 0 0.869996 -0.598256 -0.521120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507121 0.000000 3 C 2.529089 1.396241 0.000000 4 C 3.810416 2.426819 1.388125 0.000000 5 C 4.342773 2.835854 2.427473 1.399856 0.000000 6 C 5.823447 4.316547 3.786849 2.509274 1.480694 7 C 6.653391 5.181967 4.387653 3.030921 2.511177 8 C 8.018846 6.535881 5.754239 4.382392 3.784736 9 C 8.648952 7.142076 6.528474 5.170384 4.306224 10 C 8.027066 6.538023 6.136029 4.874257 3.786082 11 C 6.658957 5.180304 4.873493 3.702814 2.508865 12 H 6.393207 4.992695 4.934292 3.973455 2.719185 13 H 8.729523 7.273560 6.987295 5.786923 4.640129 14 C 10.143689 8.636952 7.996444 6.626079 5.801193 15 O 10.783013 9.287768 8.530753 7.149005 6.481920 16 C 10.998267 9.500313 8.993989 7.661243 6.699070 17 H 10.880819 9.399932 8.897107 7.592636 6.660883 18 H 12.032326 10.529848 9.976751 8.624746 7.711851 19 H 10.884179 9.406694 9.049812 7.769089 6.666538 20 H 8.744155 7.296846 6.411032 5.064506 4.659316 21 H 6.378981 4.992060 4.044146 2.785799 2.719580 22 C 3.811158 2.426720 2.765390 2.394504 1.399434 23 C 2.529770 1.395826 2.388981 2.765556 2.427551 24 H 2.732300 2.148242 3.376613 3.850241 3.402355 25 H 4.667203 3.399366 3.848655 3.382108 2.152296 26 H 4.666580 3.399543 2.138081 1.083457 2.152458 27 H 2.731328 2.148686 1.084788 2.138802 3.402267 28 H 1.091418 2.159761 3.396229 4.560796 4.855030 29 H 1.094690 2.156846 3.036241 4.285407 4.831875 30 H 1.091638 2.159542 2.704204 4.070478 4.854713 6 7 8 9 10 6 C 0.000000 7 C 1.403435 0.000000 8 C 2.427096 1.383490 0.000000 9 C 2.825531 2.419660 1.399191 0.000000 10 C 2.427157 2.772292 2.402122 1.397799 0.000000 11 C 1.400133 2.401212 2.773073 2.421710 1.387625 12 H 2.151798 3.387257 3.855896 3.396587 2.138116 13 H 3.397108 3.854623 3.391203 2.157916 1.082520 14 C 4.320598 3.773988 2.491994 1.495683 2.541444 15 O 5.030313 4.179447 2.796356 2.361227 3.632627 16 C 5.251195 5.014156 3.866385 2.594725 2.991900 17 H 5.271187 5.208654 4.196736 2.884511 2.960871 18 H 6.246878 5.872975 4.621487 3.489267 4.058587 19 H 5.276437 5.216677 4.204435 2.887909 2.959492 20 H 3.411146 2.149656 1.082453 2.137262 3.377326 21 H 2.153619 1.083220 2.135190 3.395485 3.855270 22 C 2.510047 3.706809 4.875445 5.172997 4.386322 23 C 3.787722 4.877533 6.136923 6.530921 5.758043 24 H 4.648331 5.797171 6.996757 7.275158 6.394131 25 H 2.722846 3.981939 4.942641 4.990100 4.046132 26 H 2.721112 2.788253 4.040823 4.984806 4.937859 27 H 4.647072 5.050180 6.389901 7.271246 6.993653 28 H 6.311519 7.291822 8.622051 9.112875 8.348847 29 H 6.285158 6.985438 8.358181 9.082809 8.555377 30 H 6.310850 7.065106 8.430634 9.111317 8.539211 11 12 13 14 15 11 C 0.000000 12 H 1.083089 0.000000 13 H 2.132100 2.440365 0.000000 14 C 3.810246 4.677448 2.775551 0.000000 15 O 4.782583 5.733117 3.982155 1.216644 0.000000 16 C 4.379410 4.991560 2.629730 1.516434 2.375719 17 H 4.280098 4.757351 2.417315 2.163365 3.097528 18 H 5.445101 6.078811 3.710436 2.130749 2.479796 19 H 4.281137 4.765474 2.415120 2.163372 3.095261 20 H 3.855415 4.938219 4.280357 2.657644 2.457763 21 H 3.386081 4.288267 4.937657 4.626840 4.820686 22 C 3.030408 2.786438 5.041286 6.644020 7.440092 23 C 4.386931 4.044615 6.386401 8.011646 8.775522 24 H 5.049295 4.546702 6.904772 8.725501 9.547309 25 H 2.788445 2.358031 4.540431 6.386623 7.276077 26 H 3.975375 4.448419 5.910333 6.353001 6.738172 27 H 5.791326 5.910379 7.875416 8.700579 9.142724 28 H 6.962369 6.535063 8.945500 10.604980 11.333057 29 H 7.215863 7.035835 9.307671 10.565408 11.135546 30 H 7.190099 6.958446 9.261235 10.596459 11.198194 16 17 18 19 20 16 C 0.000000 17 H 1.093064 0.000000 18 H 1.087776 1.779984 0.000000 19 H 1.093079 1.762108 1.779625 0.000000 20 H 4.165624 4.626628 4.706570 4.632263 0.000000 21 H 5.965749 6.203376 6.755293 6.205893 2.470287 22 C 7.352874 7.305872 8.405080 7.130986 5.805584 23 C 8.734289 8.655773 9.788657 8.510276 7.009211 24 H 9.335767 9.256706 10.400287 9.006265 7.898194 25 H 6.927999 6.910391 7.987596 6.564347 5.927430 26 H 7.496783 7.430503 8.392152 7.749775 4.565200 27 H 9.766035 9.654309 10.714596 9.902975 6.931851 28 H 11.340106 11.180106 12.399403 11.151647 9.423091 29 H 11.490493 11.465607 12.503223 11.348719 9.009777 30 H 11.484166 11.307559 12.505900 11.458298 9.112709 21 22 23 24 25 21 H 0.000000 22 C 3.975416 0.000000 23 C 4.936430 1.388515 0.000000 24 H 5.915058 2.139277 1.084769 0.000000 25 H 4.453579 1.083514 2.138311 2.448048 0.000000 26 H 2.359397 3.381800 3.848650 4.933386 4.286637 27 H 4.547919 3.850030 3.376547 4.279921 4.933378 28 H 7.142914 4.059482 2.687985 2.480698 4.741165 29 H 6.597542 4.310763 3.069635 3.187958 5.125606 30 H 6.729242 4.550222 3.382614 3.702872 5.481619 26 27 28 29 30 26 H 0.000000 27 H 2.447670 0.000000 28 H 5.493047 3.722496 0.000000 29 H 5.097913 3.136556 1.761686 0.000000 30 H 4.753588 2.508803 1.767533 1.761030 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811679 0.040930 -0.004732 2 6 0 -4.304699 0.034443 0.014824 3 6 0 -3.593844 -1.069460 0.489767 4 6 0 -2.205932 -1.091718 0.479999 5 6 0 -1.469127 -0.002589 -0.000119 6 6 0 0.011425 -0.022307 -0.005948 7 6 0 0.718630 -1.196037 -0.309012 8 6 0 2.101962 -1.216024 -0.314960 9 6 0 2.836639 -0.063059 -0.017207 10 6 0 2.138641 1.109493 0.285720 11 6 0 0.751160 1.128797 0.290912 12 1 0 0.234068 2.043454 0.553780 13 1 0 2.674184 2.018018 0.529904 14 6 0 4.330418 -0.135844 -0.037060 15 8 0 4.898015 -1.174912 -0.317049 16 6 0 5.130514 1.107884 0.298439 17 1 0 4.895886 1.464042 1.304863 18 1 0 6.189746 0.867905 0.237676 19 1 0 4.901998 1.919303 -0.397407 20 1 0 2.642750 -2.121440 -0.558838 21 1 0 0.172614 -2.095336 -0.566876 22 6 0 -2.182109 1.106195 -0.469875 23 6 0 -3.570524 1.121251 -0.462845 24 1 0 -4.093016 1.993305 -0.841328 25 1 0 -1.645350 1.959142 -0.867835 26 1 0 -1.687186 -1.955539 0.878239 27 1 0 -4.134645 -1.923744 0.882831 28 1 0 -6.206911 1.056381 0.057273 29 1 0 -6.193838 -0.402908 -0.929561 30 1 0 -6.223267 -0.535023 0.826260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343217 0.2019752 0.1887779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4646677500 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.51D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000116 0.000001 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459122684 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000005848 -0.000006308 0.000020150 2 6 0.000013757 0.000006506 -0.000003403 3 6 -0.000012710 -0.000001278 0.000040804 4 6 0.000008289 -0.000007044 -0.000047405 5 6 0.000009768 0.000002808 -0.000019489 6 6 0.000000710 -0.000000472 0.000008525 7 6 0.000012339 0.000010206 0.000090707 8 6 0.000003440 0.000030856 -0.000103966 9 6 0.000012940 0.000022840 0.000080766 10 6 -0.000012722 -0.000038629 -0.000101746 11 6 -0.000014980 -0.000010601 0.000091114 12 1 0.000000919 -0.000006717 -0.000013313 13 1 -0.000008721 -0.000003517 0.000020110 14 6 -0.000036491 -0.000045316 -0.000094820 15 8 0.000037678 -0.000001128 0.000044190 16 6 0.000006133 0.000043366 0.000026650 17 1 0.000002025 -0.000018173 -0.000003179 18 1 0.000003725 -0.000000633 0.000014572 19 1 -0.000016407 0.000009863 -0.000011790 20 1 0.000010401 0.000003322 0.000024451 21 1 -0.000000340 0.000006648 -0.000014133 22 6 -0.000019114 -0.000000796 -0.000062859 23 6 0.000001417 -0.000001421 0.000054375 24 1 -0.000010900 0.000003595 -0.000019372 25 1 -0.000003158 0.000006078 0.000009875 26 1 0.000004485 -0.000003810 0.000008516 27 1 0.000011900 -0.000001037 -0.000017787 28 1 -0.000014575 -0.000009172 -0.000007544 29 1 0.000000587 0.000019652 -0.000006122 30 1 0.000015452 -0.000009686 -0.000007877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103966 RMS 0.000030621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058068 RMS 0.000015147 Search for a local minimum. Step number 19 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.62D-07 DEPred=-2.39D-07 R= 1.93D+00 Trust test= 1.93D+00 RLast= 2.43D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00004 0.00428 0.00708 0.00918 0.01969 Eigenvalues --- 0.02681 0.02683 0.02732 0.02739 0.02769 Eigenvalues --- 0.02774 0.02785 0.02785 0.02796 0.02810 Eigenvalues --- 0.02818 0.02830 0.02846 0.02849 0.02857 Eigenvalues --- 0.02865 0.02904 0.03648 0.07066 0.07101 Eigenvalues --- 0.07149 0.07354 0.15138 0.15582 0.15981 Eigenvalues --- 0.15992 0.15995 0.15996 0.15997 0.15998 Eigenvalues --- 0.16001 0.16003 0.16019 0.16082 0.16353 Eigenvalues --- 0.16952 0.20873 0.22002 0.22009 0.22858 Eigenvalues --- 0.23016 0.23942 0.24655 0.24921 0.25000 Eigenvalues --- 0.25004 0.25154 0.26130 0.30316 0.31398 Eigenvalues --- 0.32155 0.32172 0.32193 0.32205 0.32587 Eigenvalues --- 0.32814 0.33223 0.33257 0.33375 0.33713 Eigenvalues --- 0.33743 0.33763 0.33802 0.35430 0.37407 Eigenvalues --- 0.49816 0.49831 0.50074 0.50852 0.52725 Eigenvalues --- 0.54809 0.54969 0.55864 0.56339 0.56564 Eigenvalues --- 0.56791 0.56916 0.75316 0.99814 Eigenvalue 1 is 4.05D-05 Eigenvector: D4 D6 D3 D2 D5 1 -0.41597 -0.41073 -0.40876 -0.40736 -0.40352 D1 D53 D54 D62 D51 1 -0.40015 0.01413 0.01383 -0.01334 0.01320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.52414677D-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: 1.87754 -0.36135 -0.51619 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00550939 RMS(Int)= 0.00004921 Iteration 2 RMS(Cart)= 0.00005093 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84805 0.00000 0.00001 -0.00000 0.00001 2.84805 R2 2.06248 0.00002 0.00011 0.00002 0.00013 2.06261 R3 2.06866 0.00002 -0.00002 0.00006 0.00004 2.06871 R4 2.06290 0.00002 -0.00012 0.00003 -0.00009 2.06281 R5 2.63851 -0.00000 -0.00017 0.00000 -0.00017 2.63835 R6 2.63773 0.00001 0.00021 -0.00000 0.00021 2.63794 R7 2.62318 -0.00002 0.00028 -0.00006 0.00022 2.62339 R8 2.04995 0.00002 -0.00004 0.00004 0.00000 2.04995 R9 2.64534 0.00002 -0.00001 -0.00003 -0.00004 2.64531 R10 2.04744 0.00001 -0.00002 0.00002 -0.00000 2.04744 R11 2.79811 0.00006 -0.00075 0.00034 -0.00042 2.79769 R12 2.64455 0.00003 0.00035 -0.00003 0.00032 2.64487 R13 2.65211 0.00003 0.00016 -0.00002 0.00014 2.65225 R14 2.64587 0.00003 0.00013 -0.00001 0.00012 2.64599 R15 2.61442 -0.00005 0.00015 -0.00011 0.00004 2.61446 R16 2.04699 0.00001 -0.00003 0.00003 -0.00000 2.04699 R17 2.64409 0.00004 -0.00005 0.00006 0.00001 2.64410 R18 2.04554 0.00002 -0.00002 0.00004 0.00002 2.04556 R19 2.64146 0.00005 -0.00008 0.00008 0.00000 2.64146 R20 2.82643 -0.00003 0.00046 -0.00016 0.00030 2.82673 R21 2.62223 -0.00005 0.00018 -0.00012 0.00006 2.62229 R22 2.04567 0.00002 -0.00001 0.00003 0.00002 2.04569 R23 2.04674 0.00001 -0.00002 0.00002 0.00000 2.04674 R24 2.29912 0.00005 -0.00013 0.00007 -0.00006 2.29907 R25 2.86564 0.00000 -0.00002 0.00000 -0.00002 2.86563 R26 2.06559 0.00002 -0.00008 0.00006 -0.00002 2.06557 R27 2.05560 0.00001 0.00004 0.00001 0.00005 2.05565 R28 2.06562 0.00002 0.00001 0.00004 0.00005 2.06567 R29 2.62391 -0.00003 -0.00010 -0.00005 -0.00015 2.62376 R30 2.04754 0.00001 -0.00002 0.00002 -0.00000 2.04754 R31 2.04992 0.00002 0.00002 0.00003 0.00005 2.04997 A1 1.94482 0.00000 -0.00005 0.00003 -0.00002 1.94479 A2 1.93723 -0.00000 0.00002 -0.00004 -0.00003 1.93720 A3 1.94427 0.00000 -0.00005 0.00004 -0.00000 1.94427 A4 1.87423 0.00000 -0.00024 -0.00002 -0.00026 1.87397 A5 1.88714 -0.00000 0.00003 0.00003 0.00006 1.88720 A6 1.87295 0.00000 0.00030 -0.00004 0.00026 1.87321 A7 2.11401 0.00000 0.00039 -0.00003 0.00037 2.11438 A8 2.11547 -0.00001 -0.00035 -0.00001 -0.00036 2.11511 A9 2.05354 0.00001 -0.00004 0.00003 -0.00001 2.05353 A10 2.11686 0.00000 0.00004 -0.00001 0.00002 2.11688 A11 2.08526 -0.00001 0.00013 -0.00009 0.00004 2.08530 A12 2.08103 0.00001 -0.00017 0.00010 -0.00007 2.08096 A13 2.11321 0.00000 0.00009 -0.00004 0.00005 2.11326 A14 2.08164 0.00001 -0.00008 0.00006 -0.00002 2.08161 A15 2.08790 -0.00001 -0.00001 -0.00002 -0.00003 2.08787 A16 2.11447 0.00001 0.00016 -0.00004 0.00012 2.11459 A17 2.05263 -0.00001 -0.00021 0.00008 -0.00014 2.05250 A18 2.11608 0.00000 0.00005 -0.00004 0.00002 2.11609 A19 2.11279 0.00000 0.00011 -0.00004 0.00007 2.11286 A20 2.11355 0.00000 0.00012 -0.00005 0.00008 2.11363 A21 2.05684 -0.00000 -0.00023 0.00009 -0.00015 2.05669 A22 2.11398 0.00001 0.00009 -0.00003 0.00006 2.11404 A23 2.08487 -0.00001 0.00005 -0.00008 -0.00003 2.08484 A24 2.08402 0.00001 -0.00015 0.00011 -0.00004 2.08399 A25 2.10853 -0.00000 0.00005 -0.00002 0.00003 2.10856 A26 2.10900 0.00002 -0.00031 0.00018 -0.00013 2.10887 A27 2.06562 -0.00002 0.00026 -0.00016 0.00010 2.06572 A28 2.06594 -0.00000 -0.00006 0.00002 -0.00004 2.06590 A29 2.07314 0.00001 -0.00004 0.00002 -0.00002 2.07312 A30 2.14411 -0.00000 0.00010 -0.00004 0.00006 2.14416 A31 2.10806 -0.00000 0.00005 -0.00002 0.00003 2.10809 A32 2.10119 -0.00001 0.00022 -0.00013 0.00009 2.10128 A33 2.07390 0.00001 -0.00027 0.00015 -0.00012 2.07378 A34 2.11303 0.00000 0.00010 -0.00004 0.00006 2.11309 A35 2.08691 -0.00001 0.00006 -0.00008 -0.00001 2.08690 A36 2.08292 0.00001 -0.00016 0.00011 -0.00005 2.08287 A37 2.10662 0.00001 0.00005 0.00001 0.00005 2.10667 A38 2.07613 0.00003 -0.00012 0.00012 -0.00001 2.07612 A39 2.10044 -0.00004 0.00007 -0.00012 -0.00005 2.10039 A40 1.93659 -0.00000 0.00020 -0.00004 0.00017 1.93676 A41 1.89702 0.00000 0.00010 -0.00002 0.00008 1.89711 A42 1.93658 -0.00001 -0.00044 0.00007 -0.00037 1.93621 A43 1.90957 -0.00000 0.00011 -0.00003 0.00008 1.90965 A44 1.87484 0.00000 0.00004 -0.00002 0.00003 1.87487 A45 1.90899 0.00001 -0.00001 0.00003 0.00002 1.90901 A46 2.11336 -0.00000 0.00011 -0.00004 0.00007 2.11343 A47 2.08818 -0.00001 -0.00008 -0.00002 -0.00011 2.08807 A48 2.08137 0.00001 -0.00003 0.00007 0.00004 2.08141 A49 2.11675 0.00000 0.00001 -0.00001 0.00000 2.11675 A50 2.08517 -0.00001 0.00016 -0.00010 0.00006 2.08523 A51 2.08126 0.00001 -0.00017 0.00011 -0.00006 2.08119 D1 2.67527 -0.00000 -0.01995 0.00011 -0.01984 2.65543 D2 -0.48644 -0.00000 -0.01984 -0.00007 -0.01991 -0.50636 D3 -1.51993 -0.00000 -0.02027 0.00007 -0.02020 -1.54013 D4 1.60155 -0.00000 -0.02017 -0.00011 -0.02028 1.58127 D5 0.56608 -0.00000 -0.01991 0.00002 -0.01989 0.54619 D6 -2.59563 -0.00000 -0.01981 -0.00016 -0.01997 -2.61560 D7 3.11468 0.00000 0.00011 -0.00020 -0.00009 3.11459 D8 -0.03676 0.00000 0.00006 -0.00020 -0.00015 -0.03690 D9 -0.00749 0.00000 0.00001 -0.00002 -0.00001 -0.00750 D10 3.12426 0.00000 -0.00004 -0.00002 -0.00007 3.12419 D11 -3.11920 -0.00000 -0.00020 0.00023 0.00004 -3.11916 D12 0.01652 -0.00000 -0.00029 0.00025 -0.00004 0.01648 D13 0.00295 -0.00000 -0.00009 0.00005 -0.00003 0.00292 D14 3.13866 -0.00000 -0.00018 0.00007 -0.00011 3.13856 D15 0.00666 -0.00000 0.00006 -0.00002 0.00005 0.00671 D16 3.11635 -0.00000 0.00002 -0.00006 -0.00004 3.11631 D17 -3.12511 -0.00000 0.00011 -0.00001 0.00010 -3.12501 D18 -0.01543 -0.00000 0.00007 -0.00005 0.00002 -0.01541 D19 3.13701 -0.00000 0.00003 -0.00007 -0.00004 3.13696 D20 -0.00103 0.00000 -0.00006 0.00002 -0.00004 -0.00107 D21 0.02744 0.00000 0.00007 -0.00003 0.00004 0.02748 D22 -3.11060 0.00000 -0.00001 0.00006 0.00005 -3.11055 D23 0.66213 0.00001 -0.00058 0.00069 0.00010 0.66223 D24 -2.47918 0.00001 -0.00062 0.00071 0.00008 -2.47909 D25 -2.48315 0.00001 -0.00050 0.00060 0.00010 -2.48305 D26 0.65873 0.00001 -0.00054 0.00061 0.00008 0.65881 D27 -0.00349 0.00000 -0.00002 0.00001 -0.00001 -0.00350 D28 -3.11968 0.00000 -0.00008 0.00002 -0.00006 -3.11974 D29 -3.14153 0.00000 -0.00011 0.00010 -0.00000 -3.14153 D30 0.02547 0.00000 -0.00016 0.00011 -0.00005 0.02542 D31 3.14151 0.00000 -0.00001 0.00004 0.00003 3.14154 D32 0.02691 0.00000 -0.00003 0.00007 0.00004 0.02695 D33 -0.00036 0.00000 0.00003 0.00002 0.00005 -0.00031 D34 -3.11497 0.00000 0.00001 0.00005 0.00006 -3.11491 D35 3.14120 0.00000 0.00002 0.00001 0.00002 3.14122 D36 0.02717 0.00000 0.00003 0.00003 0.00006 0.02723 D37 -0.00011 0.00000 -0.00002 0.00002 0.00000 -0.00011 D38 -3.11414 0.00000 -0.00001 0.00005 0.00004 -3.11410 D39 0.00070 -0.00000 -0.00000 -0.00004 -0.00005 0.00066 D40 -3.13107 -0.00000 0.00005 -0.00006 -0.00001 -3.13108 D41 3.11532 -0.00000 0.00002 -0.00008 -0.00006 3.11526 D42 -0.01646 -0.00000 0.00008 -0.00010 -0.00001 -0.01647 D43 -0.00055 0.00000 -0.00003 0.00002 -0.00001 -0.00056 D44 -3.14145 -0.00000 -0.00005 0.00003 -0.00002 -3.14148 D45 3.13146 0.00000 -0.00009 0.00004 -0.00005 3.13141 D46 -0.00944 -0.00000 -0.00012 0.00005 -0.00007 -0.00950 D47 0.00008 0.00000 0.00004 0.00002 0.00006 0.00014 D48 3.13169 -0.00000 -0.00005 0.00002 -0.00004 3.13165 D49 3.14095 0.00000 0.00006 0.00001 0.00008 3.14103 D50 -0.01063 -0.00000 -0.00003 0.00000 -0.00002 -0.01065 D51 0.01000 -0.00003 -0.00166 -0.00021 -0.00187 0.00813 D52 -3.13115 -0.00003 -0.00197 -0.00022 -0.00219 -3.13334 D53 -3.13087 -0.00003 -0.00168 -0.00020 -0.00188 -3.13275 D54 0.01117 -0.00003 -0.00200 -0.00021 -0.00221 0.00896 D55 0.00025 -0.00000 -0.00001 -0.00005 -0.00006 0.00020 D56 3.11434 -0.00000 -0.00002 -0.00007 -0.00009 3.11425 D57 -3.13151 -0.00000 0.00007 -0.00004 0.00004 -3.13147 D58 -0.01742 -0.00000 0.00007 -0.00006 0.00001 -0.01742 D59 1.03720 0.00000 -0.00112 0.00031 -0.00080 1.03640 D60 3.13771 0.00000 -0.00080 0.00024 -0.00055 3.13716 D61 -1.04570 0.00001 -0.00101 0.00031 -0.00070 -1.04641 D62 -2.10395 -0.00000 -0.00143 0.00031 -0.00112 -2.10507 D63 -0.00344 -0.00000 -0.00111 0.00023 -0.00087 -0.00432 D64 2.09633 -0.00000 -0.00133 0.00030 -0.00102 2.09530 D65 0.00253 -0.00000 0.00010 -0.00005 0.00004 0.00258 D66 -3.13320 0.00000 0.00019 -0.00007 0.00012 -3.13308 D67 3.11882 -0.00000 0.00015 -0.00006 0.00009 3.11891 D68 -0.01691 -0.00000 0.00025 -0.00008 0.00017 -0.01674 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.038865 0.001800 NO RMS Displacement 0.005509 0.001200 NO Predicted change in Energy=-2.435084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022372 -0.029180 -0.133109 2 6 0 0.012659 -0.017844 1.373942 3 6 0 1.202528 -0.041937 2.103924 4 6 0 1.198075 0.000436 3.491509 5 6 0 -0.002493 0.060906 4.208811 6 6 0 -0.009404 0.100299 5.688745 7 6 0 0.960332 0.825531 6.398315 8 6 0 0.955159 0.863352 7.781301 9 6 0 -0.019713 0.176758 8.513398 10 6 0 -0.988570 -0.547677 7.813141 11 6 0 -0.982963 -0.584688 6.425988 12 1 0 -1.729398 -1.174096 5.907801 13 1 0 -1.752617 -1.098452 8.346764 14 6 0 0.017489 0.248894 10.007036 15 8 0 0.873764 0.899082 10.576420 16 6 0 -1.030712 -0.502572 10.804607 17 1 0 -0.992481 -1.573558 10.589459 18 1 0 -0.845701 -0.339768 11.864126 19 1 0 -2.036093 -0.154135 10.554251 20 1 0 1.699647 1.432130 8.323485 21 1 0 1.710900 1.385446 5.853790 22 6 0 -1.195144 0.078332 3.476577 23 6 0 -1.184969 0.041198 2.088676 24 1 0 -2.126864 0.064105 1.551005 25 1 0 -2.142818 0.145331 3.997564 26 1 0 2.139575 -0.043867 4.025824 27 1 0 2.149756 -0.104114 1.578891 28 1 0 -0.884829 -0.484556 -0.534312 29 1 0 0.081520 0.988322 -0.532595 30 1 0 0.880061 -0.581381 -0.521714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507124 0.000000 3 C 2.529278 1.396153 0.000000 4 C 3.810644 2.426857 1.388239 0.000000 5 C 4.342926 2.836004 2.427592 1.399837 0.000000 6 C 5.823380 4.316477 3.786813 2.509148 1.480474 7 C 6.653555 5.182055 4.387819 3.030977 2.511097 8 C 8.019014 6.535983 5.754420 4.382460 3.784667 9 C 8.649061 7.142181 6.528634 5.170442 4.306180 10 C 8.027062 6.538079 6.136110 4.874254 3.786016 11 C 6.658906 5.180323 4.873519 3.702764 2.508781 12 H 6.393131 4.992751 4.934314 3.973423 2.719190 13 H 8.729385 7.273525 6.987286 5.786851 4.640010 14 C 10.143958 8.637216 7.996755 6.626282 5.801306 15 O 10.783345 9.288049 8.530931 7.149035 6.482037 16 C 10.998487 9.500581 8.994523 7.661718 6.699199 17 H 10.880647 9.399803 8.897653 7.593213 6.660646 18 H 12.032608 10.530165 9.977248 8.625165 7.712028 19 H 10.884510 9.407127 9.050375 7.769560 6.666812 20 H 8.744293 7.296883 6.411158 5.064516 4.659193 21 H 6.379283 4.992223 4.044423 2.785967 2.719573 22 C 3.811002 2.426750 2.765407 2.394533 1.399602 23 C 2.529615 1.395938 2.388993 2.765592 2.427676 24 H 2.732061 2.148401 3.376658 3.850303 3.402484 25 H 4.667007 3.399426 3.848673 3.382108 2.152381 26 H 4.666850 3.399548 2.138168 1.083456 2.152421 27 H 2.731725 2.148634 1.084788 2.138863 3.402336 28 H 1.091488 2.159800 3.393119 4.558611 4.855230 29 H 1.094713 2.156848 3.044556 4.291390 4.831986 30 H 1.091591 2.159507 2.699807 4.067629 4.854823 6 7 8 9 10 6 C 0.000000 7 C 1.403509 0.000000 8 C 2.427225 1.383513 0.000000 9 C 2.825706 2.419705 1.399198 0.000000 10 C 2.427282 2.772301 2.402104 1.397801 0.000000 11 C 1.400197 2.401225 2.773087 2.421762 1.387659 12 H 2.151848 3.387294 3.855910 3.396610 2.138118 13 H 3.397185 3.854641 3.391236 2.157981 1.082531 14 C 4.320931 3.774167 2.492124 1.495842 2.541625 15 O 5.030647 4.179649 2.796532 2.361380 3.632783 16 C 5.251530 5.014332 3.866499 2.594850 2.992103 17 H 5.271170 5.209107 4.197331 2.884426 2.959795 18 H 6.247270 5.873224 4.621693 3.489474 4.058831 19 H 5.276870 5.216332 4.203822 2.887968 2.960720 20 H 3.411229 2.149612 1.082466 2.137341 3.377365 21 H 2.153668 1.083219 2.135187 3.395506 3.855277 22 C 2.510010 3.706877 4.875522 5.173093 4.386382 23 C 3.787604 4.877549 6.136943 6.530945 5.758025 24 H 4.648209 5.797152 6.996732 7.275142 6.394087 25 H 2.722789 3.981937 4.942640 4.990122 4.046132 26 H 2.721066 2.788400 4.040977 4.984929 4.937903 27 H 4.647005 5.050328 6.390066 7.271374 6.993691 28 H 6.311486 7.292616 8.622751 9.113002 8.348336 29 H 6.285055 6.988299 8.360606 9.082889 8.553110 30 H 6.310756 7.062057 8.428105 9.111400 8.541823 11 12 13 14 15 11 C 0.000000 12 H 1.083090 0.000000 13 H 2.132065 2.440246 0.000000 14 C 3.810469 4.677632 2.775811 0.000000 15 O 4.782792 5.733282 3.982385 1.216614 0.000000 16 C 4.379650 4.991775 2.630060 1.516426 2.375654 17 H 4.279304 4.756105 2.415205 2.163467 3.097901 18 H 5.445381 6.079048 3.710786 2.130822 2.479818 19 H 4.282174 4.766957 2.417663 2.163117 3.094677 20 H 3.855444 4.938248 4.280481 2.657827 2.458035 21 H 3.386109 4.288335 4.937673 4.626969 4.820848 22 C 3.030452 2.786549 5.041262 6.644281 7.440550 23 C 4.386891 4.044633 6.386289 8.011833 8.775884 24 H 5.049248 4.546735 6.904632 8.725644 9.547726 25 H 2.788446 2.358137 4.540352 6.386816 7.276624 26 H 3.975364 4.448393 5.910315 6.353255 6.738081 27 H 5.791306 5.910344 7.875362 8.700851 9.142761 28 H 6.961711 6.533726 8.944463 10.605288 11.333819 29 H 7.213138 7.030944 9.303854 10.565731 11.137586 30 H 7.193152 6.964141 9.265434 10.596602 11.196445 16 17 18 19 20 16 C 0.000000 17 H 1.093052 0.000000 18 H 1.087802 1.780044 0.000000 19 H 1.093104 1.762137 1.779681 0.000000 20 H 4.165801 4.627780 4.706862 4.631231 0.000000 21 H 5.965873 6.204074 6.755494 6.205207 2.470162 22 C 7.352858 7.304992 8.405230 7.131249 5.805610 23 C 8.734239 8.654929 9.788751 8.510495 7.009176 24 H 9.335515 9.255399 10.400238 9.006349 7.898112 25 H 6.927655 6.908758 7.987530 6.564391 5.927393 26 H 7.497535 7.431758 8.392758 7.750401 4.565303 27 H 9.766678 9.655219 10.715146 9.903582 6.931969 28 H 11.339871 11.177467 12.399344 11.153063 9.424105 29 H 11.488776 11.463716 12.502089 11.344939 9.013626 30 H 11.486637 11.311454 12.507824 11.461392 9.108430 21 22 23 24 25 21 H 0.000000 22 C 3.975523 0.000000 23 C 4.936511 1.388435 0.000000 24 H 5.915094 2.139190 1.084796 0.000000 25 H 4.453606 1.083513 2.138264 2.447959 0.000000 26 H 2.359694 3.381857 3.848684 4.933446 4.286663 27 H 4.548203 3.850047 3.376594 4.280018 4.933396 28 H 7.144407 4.062064 2.691945 2.488418 4.745228 29 H 6.602916 4.304813 3.061388 3.173724 5.116703 30 H 6.723523 4.552805 3.386162 3.708695 5.485415 26 27 28 29 30 26 H 0.000000 27 H 2.447696 0.000000 28 H 5.489632 3.717400 0.000000 29 H 5.106877 3.151093 1.761591 0.000000 30 H 4.749253 2.500490 1.767589 1.761180 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811765 0.041266 -0.005040 2 6 0 -4.304788 0.034291 0.014851 3 6 0 -3.593994 -1.069727 0.489359 4 6 0 -2.205968 -1.092027 0.479606 5 6 0 -1.469066 -0.002770 -0.000017 6 6 0 0.011267 -0.022419 -0.005815 7 6 0 0.718652 -1.195980 -0.309455 8 6 0 2.102009 -1.215907 -0.315340 9 6 0 2.836658 -0.063066 -0.017008 10 6 0 2.138584 1.109313 0.286423 11 6 0 0.751069 1.128571 0.291619 12 1 0 0.233992 2.043098 0.554973 13 1 0 2.673990 2.017796 0.531113 14 6 0 4.330597 -0.135863 -0.036806 15 8 0 4.898245 -1.175259 -0.315335 16 6 0 5.130670 1.108458 0.296505 17 1 0 4.895597 1.466949 1.301984 18 1 0 6.189950 0.868333 0.236682 19 1 0 4.902362 1.918219 -0.401377 20 1 0 2.642734 -2.121252 -0.559674 21 1 0 0.172723 -2.095185 -0.567828 22 6 0 -2.182189 1.106296 -0.469393 23 6 0 -3.570525 1.121355 -0.462426 24 1 0 -4.092950 1.993570 -0.840706 25 1 0 -1.645369 1.959403 -0.866929 26 1 0 -1.687279 -1.956009 0.877570 27 1 0 -4.134764 -1.924154 0.882155 28 1 0 -6.206960 1.055351 0.077406 29 1 0 -6.193637 -0.383399 -0.938973 30 1 0 -6.223624 -0.551397 0.813919 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343183 0.2019690 0.1887669 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4486132632 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000222 0.000002 -0.000001 Ang= -0.03 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) = -655.459122888 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003315 -0.000004190 0.000018325 2 6 0.000008562 0.000006656 0.000005319 3 6 -0.000012328 -0.000002044 0.000061218 4 6 -0.000026267 -0.000007569 -0.000028035 5 6 0.000004056 -0.000000372 -0.000209365 6 6 0.000004737 0.000007632 0.000191662 7 6 -0.000016920 -0.000011895 0.000078065 8 6 0.000009127 0.000029020 -0.000124364 9 6 0.000024331 0.000031033 0.000139709 10 6 -0.000019956 -0.000040094 -0.000124377 11 6 0.000012029 0.000008034 0.000085914 12 1 0.000000794 -0.000006045 -0.000014323 13 1 -0.000001765 0.000005291 0.000026566 14 6 -0.000060887 -0.000063425 -0.000151885 15 8 0.000065620 0.000021517 0.000034850 16 6 -0.000007515 0.000050559 0.000012931 17 1 0.000001932 -0.000020474 0.000001876 18 1 0.000003814 -0.000002561 -0.000005869 19 1 -0.000015745 -0.000004896 -0.000002172 20 1 0.000002057 -0.000006855 0.000030208 21 1 -0.000000385 0.000007477 -0.000016625 22 6 0.000021110 -0.000004555 -0.000037432 23 6 0.000004105 0.000003947 0.000070136 24 1 0.000000111 -0.000003039 -0.000019367 25 1 -0.000006134 0.000009286 0.000006841 26 1 0.000007162 -0.000003208 0.000006585 27 1 0.000000608 0.000001498 -0.000018966 28 1 -0.000005204 -0.000004699 -0.000006928 29 1 0.000000331 0.000009191 -0.000002844 30 1 0.000005934 -0.000005218 -0.000007656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209365 RMS 0.000047890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162123 RMS 0.000022684 Search for a local minimum. Step number 20 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.04D-07 DEPred=-2.44D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 4.93D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00422 0.00564 0.00777 0.01972 Eigenvalues --- 0.02681 0.02682 0.02732 0.02739 0.02770 Eigenvalues --- 0.02774 0.02777 0.02785 0.02791 0.02810 Eigenvalues --- 0.02817 0.02826 0.02845 0.02850 0.02857 Eigenvalues --- 0.02867 0.02904 0.03652 0.07062 0.07108 Eigenvalues --- 0.07149 0.07361 0.15028 0.15564 0.15978 Eigenvalues --- 0.15993 0.15996 0.15996 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16018 0.16056 0.16374 Eigenvalues --- 0.16875 0.20750 0.22002 0.22010 0.22925 Eigenvalues --- 0.23016 0.23941 0.24518 0.24917 0.25002 Eigenvalues --- 0.25006 0.25083 0.26019 0.30310 0.31399 Eigenvalues --- 0.32154 0.32173 0.32189 0.32212 0.32577 Eigenvalues --- 0.32798 0.33224 0.33257 0.33374 0.33712 Eigenvalues --- 0.33743 0.33764 0.33801 0.35110 0.37042 Eigenvalues --- 0.49815 0.49833 0.50081 0.50345 0.52080 Eigenvalues --- 0.54790 0.54971 0.56022 0.56386 0.56561 Eigenvalues --- 0.56738 0.56911 0.80373 1.00354 Eigenvalue 1 is 4.54D-05 Eigenvector: D4 D6 D3 D2 D5 1 -0.41546 -0.41004 -0.40947 -0.40702 -0.40404 D1 D54 D53 D59 D62 1 -0.40103 0.01220 0.01218 -0.01188 -0.01186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.55786924D-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=T Rises=F RFO-DIIS coefs: 0.49984 1.58940 -1.08924 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073822 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84805 -0.00000 0.00001 -0.00000 0.00001 2.84806 R2 2.06261 0.00001 0.00002 0.00002 0.00004 2.06265 R3 2.06871 0.00001 -0.00003 0.00006 0.00003 2.06874 R4 2.06281 0.00001 0.00001 0.00003 0.00004 2.06285 R5 2.63835 -0.00001 -0.00000 -0.00000 -0.00000 2.63834 R6 2.63794 -0.00001 0.00003 -0.00001 0.00002 2.63796 R7 2.62339 -0.00005 0.00006 -0.00007 -0.00000 2.62339 R8 2.04995 0.00001 -0.00000 0.00003 0.00003 2.04999 R9 2.64531 -0.00003 0.00008 -0.00004 0.00004 2.64535 R10 2.04744 0.00001 -0.00001 0.00002 0.00001 2.04745 R11 2.79769 0.00016 -0.00039 0.00036 -0.00003 2.79766 R12 2.64487 -0.00002 0.00012 -0.00005 0.00007 2.64494 R13 2.65225 -0.00002 0.00009 -0.00003 0.00007 2.65231 R14 2.64599 -0.00001 0.00008 -0.00002 0.00006 2.64605 R15 2.61446 -0.00008 0.00007 -0.00011 -0.00004 2.61442 R16 2.04699 0.00001 -0.00001 0.00003 0.00002 2.04700 R17 2.64410 0.00002 -0.00001 0.00005 0.00004 2.64414 R18 2.04556 0.00001 -0.00000 0.00004 0.00004 2.04560 R19 2.64146 0.00003 -0.00002 0.00007 0.00005 2.64151 R20 2.82673 -0.00011 0.00022 -0.00016 0.00005 2.82679 R21 2.62229 -0.00008 0.00008 -0.00012 -0.00004 2.62226 R22 2.04569 0.00001 -0.00000 0.00003 0.00003 2.04572 R23 2.04674 0.00001 -0.00001 0.00002 0.00001 2.04676 R24 2.29907 0.00007 -0.00006 0.00007 0.00001 2.29908 R25 2.86563 0.00001 -0.00001 0.00000 -0.00000 2.86562 R26 2.06557 0.00002 -0.00003 0.00006 0.00003 2.06560 R27 2.05565 -0.00001 0.00002 0.00001 0.00003 2.05568 R28 2.06567 0.00001 0.00001 0.00003 0.00004 2.06571 R29 2.62376 -0.00005 0.00003 -0.00006 -0.00003 2.62373 R30 2.04754 0.00001 -0.00001 0.00002 0.00001 2.04756 R31 2.04997 0.00001 0.00000 0.00003 0.00004 2.05000 A1 1.94479 0.00001 -0.00004 0.00004 -0.00001 1.94478 A2 1.93720 -0.00000 0.00006 -0.00005 0.00001 1.93721 A3 1.94427 0.00001 -0.00006 0.00005 -0.00001 1.94426 A4 1.87397 -0.00000 0.00003 -0.00003 0.00001 1.87398 A5 1.88720 -0.00001 -0.00005 0.00004 -0.00001 1.88719 A6 1.87321 -0.00000 0.00006 -0.00004 0.00001 1.87322 A7 2.11438 0.00000 0.00005 -0.00003 0.00002 2.11440 A8 2.11511 -0.00000 -0.00002 -0.00000 -0.00003 2.11508 A9 2.05353 0.00000 -0.00002 0.00003 0.00001 2.05354 A10 2.11688 -0.00000 0.00001 -0.00001 0.00000 2.11688 A11 2.08530 -0.00002 0.00007 -0.00009 -0.00002 2.08528 A12 2.08096 0.00002 -0.00008 0.00010 0.00002 2.08098 A13 2.11326 -0.00001 0.00005 -0.00004 0.00001 2.11327 A14 2.08161 0.00001 -0.00003 0.00005 0.00002 2.08164 A15 2.08787 0.00000 -0.00003 -0.00001 -0.00004 2.08784 A16 2.11459 -0.00001 0.00007 -0.00005 0.00003 2.11461 A17 2.05250 0.00002 -0.00012 0.00008 -0.00003 2.05246 A18 2.11609 -0.00001 0.00004 -0.00003 0.00001 2.11610 A19 2.11286 -0.00001 0.00006 -0.00004 0.00002 2.11288 A20 2.11363 -0.00001 0.00006 -0.00005 0.00001 2.11364 A21 2.05669 0.00002 -0.00013 0.00009 -0.00004 2.05666 A22 2.11404 -0.00000 0.00005 -0.00003 0.00002 2.11406 A23 2.08484 -0.00001 0.00002 -0.00007 -0.00005 2.08479 A24 2.08399 0.00001 -0.00007 0.00010 0.00003 2.08402 A25 2.10856 -0.00001 0.00003 -0.00003 0.00000 2.10856 A26 2.10887 0.00003 -0.00015 0.00018 0.00003 2.10890 A27 2.06572 -0.00002 0.00012 -0.00016 -0.00004 2.06568 A28 2.06590 0.00000 -0.00004 0.00003 -0.00001 2.06589 A29 2.07312 0.00001 -0.00001 0.00002 0.00000 2.07312 A30 2.14416 -0.00001 0.00005 -0.00004 0.00001 2.14417 A31 2.10809 -0.00001 0.00003 -0.00002 0.00001 2.10809 A32 2.10128 -0.00002 0.00010 -0.00013 -0.00003 2.10125 A33 2.07378 0.00003 -0.00013 0.00015 0.00002 2.07380 A34 2.11309 -0.00000 0.00005 -0.00004 0.00002 2.11310 A35 2.08690 -0.00001 0.00002 -0.00007 -0.00005 2.08685 A36 2.08287 0.00001 -0.00007 0.00010 0.00003 2.08291 A37 2.10667 -0.00001 0.00003 -0.00000 0.00003 2.10670 A38 2.07612 0.00002 -0.00004 0.00011 0.00006 2.07618 A39 2.10039 -0.00001 0.00001 -0.00011 -0.00010 2.10030 A40 1.93676 0.00000 0.00009 -0.00004 0.00004 1.93680 A41 1.89711 -0.00001 0.00005 -0.00002 0.00003 1.89714 A42 1.93621 0.00002 -0.00022 0.00009 -0.00013 1.93608 A43 1.90965 -0.00000 0.00004 -0.00004 -0.00000 1.90965 A44 1.87487 -0.00001 0.00002 -0.00001 0.00001 1.87488 A45 1.90901 0.00000 0.00002 0.00003 0.00005 1.90906 A46 2.11343 -0.00001 0.00006 -0.00004 0.00001 2.11344 A47 2.08807 0.00000 -0.00004 -0.00001 -0.00005 2.08803 A48 2.08141 0.00001 -0.00002 0.00006 0.00004 2.08144 A49 2.11675 -0.00000 0.00001 -0.00001 0.00000 2.11675 A50 2.08523 -0.00002 0.00007 -0.00010 -0.00003 2.08520 A51 2.08119 0.00002 -0.00008 0.00011 0.00003 2.08122 D1 2.65543 -0.00000 -0.00079 0.00016 -0.00063 2.65480 D2 -0.50636 -0.00000 -0.00049 -0.00005 -0.00054 -0.50689 D3 -1.54013 -0.00000 -0.00074 0.00011 -0.00063 -1.54075 D4 1.58127 -0.00000 -0.00043 -0.00010 -0.00053 1.58074 D5 0.54619 -0.00000 -0.00066 0.00005 -0.00061 0.54558 D6 -2.61560 -0.00000 -0.00036 -0.00015 -0.00051 -2.61611 D7 3.11459 0.00000 0.00035 -0.00023 0.00012 3.11470 D8 -0.03690 0.00000 0.00035 -0.00023 0.00011 -0.03679 D9 -0.00750 0.00000 0.00005 -0.00003 0.00002 -0.00748 D10 3.12419 0.00000 0.00005 -0.00003 0.00002 3.12421 D11 -3.11916 0.00000 -0.00039 0.00027 -0.00012 -3.11929 D12 0.01648 0.00000 -0.00048 0.00030 -0.00018 0.01629 D13 0.00292 0.00000 -0.00010 0.00007 -0.00003 0.00289 D14 3.13856 0.00000 -0.00019 0.00010 -0.00009 3.13847 D15 0.00671 -0.00000 0.00002 -0.00002 -0.00000 0.00671 D16 3.11631 -0.00000 0.00004 -0.00006 -0.00003 3.11628 D17 -3.12501 -0.00000 0.00002 -0.00001 0.00000 -3.12501 D18 -0.01541 -0.00000 0.00004 -0.00006 -0.00002 -0.01543 D19 3.13696 -0.00000 0.00006 -0.00007 -0.00002 3.13695 D20 -0.00107 0.00000 -0.00005 0.00003 -0.00002 -0.00109 D21 0.02748 -0.00000 0.00003 -0.00003 0.00001 0.02748 D22 -3.11055 0.00000 -0.00007 0.00007 0.00000 -3.11055 D23 0.66223 0.00001 -0.00031 0.00057 0.00026 0.66249 D24 -2.47909 0.00001 -0.00034 0.00059 0.00025 -2.47884 D25 -2.48305 0.00001 -0.00021 0.00047 0.00026 -2.48279 D26 0.65881 0.00001 -0.00024 0.00049 0.00025 0.65906 D27 -0.00350 0.00000 0.00000 0.00001 0.00001 -0.00348 D28 -3.11974 0.00000 0.00004 0.00002 0.00005 -3.11968 D29 -3.14153 0.00000 -0.00010 0.00011 0.00001 -3.14152 D30 0.02542 0.00000 -0.00007 0.00012 0.00005 0.02547 D31 3.14154 0.00000 -0.00001 0.00004 0.00003 3.14157 D32 0.02695 0.00000 -0.00002 0.00008 0.00006 0.02701 D33 -0.00031 0.00000 0.00002 0.00002 0.00004 -0.00027 D34 -3.11491 0.00000 0.00001 0.00006 0.00007 -3.11483 D35 3.14122 0.00000 0.00004 0.00000 0.00005 3.14127 D36 0.02723 0.00000 0.00005 0.00003 0.00008 0.02731 D37 -0.00011 0.00000 0.00001 0.00003 0.00004 -0.00007 D38 -3.11410 0.00000 0.00002 0.00005 0.00007 -3.11403 D39 0.00066 -0.00000 -0.00002 -0.00005 -0.00007 0.00059 D40 -3.13108 -0.00000 0.00001 -0.00007 -0.00006 -3.13114 D41 3.11526 -0.00000 -0.00002 -0.00008 -0.00010 3.11516 D42 -0.01647 -0.00000 0.00001 -0.00011 -0.00009 -0.01657 D43 -0.00056 0.00000 -0.00000 0.00002 0.00002 -0.00054 D44 -3.14148 0.00000 -0.00004 0.00003 -0.00001 -3.14149 D45 3.13141 0.00000 -0.00003 0.00005 0.00001 3.13143 D46 -0.00950 0.00000 -0.00007 0.00005 -0.00002 -0.00952 D47 0.00014 0.00000 0.00003 0.00003 0.00006 0.00020 D48 3.13165 0.00000 -0.00004 0.00002 -0.00002 3.13163 D49 3.14103 0.00000 0.00007 0.00002 0.00009 3.14112 D50 -0.01065 0.00000 -0.00000 0.00001 0.00001 -0.01064 D51 0.00813 -0.00002 -0.00129 -0.00021 -0.00150 0.00664 D52 -3.13334 -0.00002 -0.00150 -0.00019 -0.00169 -3.13503 D53 -3.13275 -0.00002 -0.00133 -0.00020 -0.00153 -3.13428 D54 0.00896 -0.00002 -0.00154 -0.00018 -0.00172 0.00724 D55 0.00020 -0.00000 -0.00004 -0.00005 -0.00009 0.00011 D56 3.11425 -0.00000 -0.00005 -0.00008 -0.00012 3.11412 D57 -3.13147 -0.00000 0.00003 -0.00004 -0.00001 -3.13148 D58 -0.01742 -0.00000 0.00003 -0.00007 -0.00005 -0.01746 D59 1.03640 0.00001 -0.00030 0.00040 0.00010 1.03650 D60 3.13716 -0.00000 -0.00016 0.00031 0.00015 3.13730 D61 -1.04641 0.00000 -0.00024 0.00039 0.00015 -1.04626 D62 -2.10507 0.00001 -0.00051 0.00042 -0.00009 -2.10516 D63 -0.00432 -0.00000 -0.00038 0.00033 -0.00004 -0.00436 D64 2.09530 0.00000 -0.00045 0.00041 -0.00004 2.09526 D65 0.00258 -0.00000 0.00007 -0.00006 0.00001 0.00259 D66 -3.13308 -0.00000 0.00016 -0.00009 0.00007 -3.13301 D67 3.11891 -0.00000 0.00004 -0.00007 -0.00003 3.11888 D68 -0.01674 -0.00000 0.00013 -0.00010 0.00003 -0.01671 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004138 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-1.034065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022205 -0.029059 -0.133149 2 6 0 0.012616 -0.017688 1.373904 3 6 0 1.202530 -0.041692 2.103813 4 6 0 1.198155 0.000574 3.491399 5 6 0 -0.002388 0.060848 4.208806 6 6 0 -0.009234 0.100107 5.688728 7 6 0 0.960284 0.825644 6.398353 8 6 0 0.955192 0.863309 7.781324 9 6 0 -0.019426 0.176315 8.513424 10 6 0 -0.988101 -0.548378 7.813132 11 6 0 -0.982520 -0.585306 6.425996 12 1 0 -1.728714 -1.174993 5.907764 13 1 0 -1.751930 -1.099471 8.346774 14 6 0 0.017863 0.248287 10.007096 15 8 0 0.874895 0.897410 10.576569 16 6 0 -1.031334 -0.501767 10.804682 17 1 0 -0.994550 -1.572831 10.589594 18 1 0 -0.846168 -0.339155 11.864220 19 1 0 -2.036221 -0.151945 10.554176 20 1 0 1.699531 1.432268 8.323561 21 1 0 1.710572 1.385927 5.853807 22 6 0 -1.195102 0.078209 3.476599 23 6 0 -1.184992 0.041186 2.088710 24 1 0 -2.126915 0.064104 1.551050 25 1 0 -2.142741 0.145107 3.997675 26 1 0 2.139685 -0.043678 4.025679 27 1 0 2.149739 -0.103721 1.578692 28 1 0 -0.884735 -0.485086 -0.534260 29 1 0 0.080622 0.988484 -0.532685 30 1 0 0.880248 -0.580711 -0.521811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507127 0.000000 3 C 2.529293 1.396151 0.000000 4 C 3.810654 2.426854 1.388236 0.000000 5 C 4.342956 2.836029 2.427620 1.399861 0.000000 6 C 5.823395 4.316487 3.786832 2.509173 1.480458 7 C 6.653648 5.182120 4.387942 3.031123 2.511129 8 C 8.019081 6.536025 5.754506 4.382556 3.784678 9 C 8.649112 7.142226 6.528692 5.170505 4.306200 10 C 8.027067 6.538098 6.136116 4.874264 3.786021 11 C 6.658924 5.180359 4.873523 3.702764 2.508806 12 H 6.393084 4.992742 4.934228 3.973329 2.719185 13 H 8.729400 7.273567 6.987295 5.786862 4.640045 14 C 10.144039 8.637290 7.996838 6.626369 5.801355 15 O 10.783483 9.288163 8.530936 7.149018 6.482119 16 C 10.998616 9.500723 8.994829 7.662055 6.699317 17 H 10.880912 9.400095 8.898316 7.593941 6.660912 18 H 12.032752 10.530317 9.977535 8.625475 7.712155 19 H 10.884446 9.407080 9.050432 7.769639 6.666745 20 H 8.744418 7.296971 6.411306 5.064674 4.659241 21 H 6.379374 4.992265 4.044584 2.786170 2.719576 22 C 3.810987 2.426747 2.765421 2.394562 1.399641 23 C 2.529608 1.395951 2.389007 2.765605 2.427704 24 H 2.732018 2.148409 3.376676 3.850335 3.402542 25 H 4.667015 3.399446 3.848693 3.382128 2.152391 26 H 4.666882 3.399560 2.138185 1.083463 2.152426 27 H 2.731734 2.148635 1.084806 2.138887 3.402386 28 H 1.091509 2.159813 3.393037 4.558533 4.855230 29 H 1.094731 2.156870 3.044841 4.291631 4.832094 30 H 1.091611 2.159518 2.699687 4.067531 4.854831 6 7 8 9 10 6 C 0.000000 7 C 1.403544 0.000000 8 C 2.427251 1.383492 0.000000 9 C 2.825742 2.419707 1.399218 0.000000 10 C 2.427305 2.772316 2.402136 1.397826 0.000000 11 C 1.400229 2.401256 2.773108 2.421770 1.387639 12 H 2.151853 3.387320 3.855937 3.396640 2.138126 13 H 3.397232 3.854674 3.391275 2.158001 1.082548 14 C 4.320995 3.774192 2.492168 1.495871 2.541676 15 O 5.030742 4.179705 2.796607 2.361431 3.632856 16 C 5.251660 5.014409 3.866577 2.594922 2.992225 17 H 5.271438 5.209660 4.197935 2.884590 2.959440 18 H 6.247409 5.873306 4.621782 3.489563 4.058969 19 H 5.276817 5.215898 4.203333 2.887887 2.961256 20 H 3.411286 2.149629 1.082486 2.137353 3.377404 21 H 2.153675 1.083227 2.135193 3.395529 3.855299 22 C 2.510036 3.706885 4.875531 5.173146 4.386455 23 C 3.787612 4.877561 6.136947 6.530983 5.758069 24 H 4.648252 5.797162 6.996743 7.275214 6.394193 25 H 2.722781 3.981852 4.942570 4.990133 4.046212 26 H 2.721077 2.788601 4.041103 4.984979 4.937871 27 H 4.647054 5.050511 6.390206 7.271465 6.993712 28 H 6.311460 7.292684 8.622786 9.113001 8.348272 29 H 6.285162 6.988534 8.360818 9.083045 8.553173 30 H 6.310744 7.062076 8.428099 9.111420 8.541841 11 12 13 14 15 11 C 0.000000 12 H 1.083098 0.000000 13 H 2.132075 2.440289 0.000000 14 C 3.810502 4.677690 2.775841 0.000000 15 O 4.782854 5.733357 3.982428 1.216619 0.000000 16 C 4.379755 4.991931 2.630175 1.516423 2.375593 17 H 4.279124 4.755713 2.414112 2.163505 3.097916 18 H 5.445500 6.079217 3.710918 2.130856 2.479758 19 H 4.282518 4.767634 2.418936 2.163041 3.094551 20 H 3.855484 4.938294 4.280516 2.657839 2.458077 21 H 3.386134 4.288346 4.937713 4.627019 4.820943 22 C 3.030575 2.786723 5.041388 6.644367 7.440804 23 C 4.386973 4.044737 6.386382 8.011903 8.776104 24 H 5.049403 4.546964 6.904808 8.725750 9.548050 25 H 2.788613 2.358500 4.540525 6.386862 7.276946 26 H 3.975305 4.448217 5.910264 6.353324 6.737916 27 H 5.791315 5.910236 7.875371 8.700966 9.142718 28 H 6.961664 6.533601 8.944398 10.605315 11.333937 29 H 7.213205 7.030911 9.303902 10.565927 11.137984 30 H 7.193188 6.964143 9.265488 10.596643 11.196380 16 17 18 19 20 16 C 0.000000 17 H 1.093066 0.000000 18 H 1.087819 1.780068 0.000000 19 H 1.093126 1.762171 1.779744 0.000000 20 H 4.165822 4.628563 4.706888 4.630466 0.000000 21 H 5.965954 6.204806 6.755583 6.204594 2.470214 22 C 7.352822 7.304852 8.405245 7.131098 5.805637 23 C 8.734218 8.654845 9.788772 8.510347 7.009204 24 H 9.335428 9.255111 10.400212 9.006175 7.898130 25 H 6.927411 6.908187 7.987374 6.564092 5.927320 26 H 7.498006 7.432814 8.393173 7.750561 4.565517 27 H 9.767117 9.656148 10.715549 9.903732 6.932187 28 H 11.339902 11.177449 12.399399 11.153041 9.424207 29 H 11.488829 11.463918 12.502193 11.344607 9.013928 30 H 11.486942 11.312051 12.508103 11.461550 9.108453 21 22 23 24 25 21 H 0.000000 22 C 3.975447 0.000000 23 C 4.936453 1.388419 0.000000 24 H 5.915001 2.139208 1.084815 0.000000 25 H 4.453412 1.083520 2.138277 2.448016 0.000000 26 H 2.360076 3.381885 3.848704 4.933485 4.286676 27 H 4.548464 3.850079 3.376617 4.280034 4.933434 28 H 7.144488 4.062095 2.692042 2.488602 4.745329 29 H 6.603179 4.304698 3.061187 3.173271 5.116521 30 H 6.723511 4.552860 3.386265 3.708850 5.485528 26 27 28 29 30 26 H 0.000000 27 H 2.447744 0.000000 28 H 5.489536 3.717262 0.000000 29 H 5.107228 3.151518 1.761626 0.000000 30 H 4.749132 2.500248 1.767615 1.761219 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811804 0.041376 -0.005028 2 6 0 -4.304824 0.034285 0.014777 3 6 0 -3.594061 -1.069840 0.489076 4 6 0 -2.206038 -1.092160 0.479360 5 6 0 -1.469076 -0.002808 -0.000022 6 6 0 0.011241 -0.022453 -0.005769 7 6 0 0.718682 -1.195890 -0.309918 8 6 0 2.102019 -1.215821 -0.315720 9 6 0 2.836669 -0.063089 -0.016870 10 6 0 2.138561 1.109182 0.287012 11 6 0 0.751065 1.128420 0.292214 12 1 0 0.233942 2.042798 0.556027 13 1 0 2.673983 2.017563 0.532122 14 6 0 4.330637 -0.135891 -0.036586 15 8 0 4.898335 -1.175573 -0.313971 16 6 0 5.130775 1.108818 0.295104 17 1 0 4.895845 1.468594 1.300172 18 1 0 6.190068 0.868635 0.235428 19 1 0 4.902282 1.917671 -0.403804 20 1 0 2.642796 -2.121069 -0.560388 21 1 0 0.172734 -2.094952 -0.568780 22 6 0 -2.182214 1.106375 -0.469219 23 6 0 -3.570534 1.121439 -0.462288 24 1 0 -4.092979 1.993704 -0.840479 25 1 0 -1.645341 1.959525 -0.866607 26 1 0 -1.687351 -1.956218 0.877180 27 1 0 -4.134883 -1.924342 0.881687 28 1 0 -6.206927 1.055445 0.078232 29 1 0 -6.193769 -0.382547 -0.939281 30 1 0 -6.223656 -0.551892 0.813523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343081 0.2019659 0.1887612 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4395110776 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 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) = -655.459123004 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 -0.000000138 -0.000003342 0.000008371 2 6 0.000002810 -0.000000116 0.000007513 3 6 -0.000006027 -0.000002461 0.000048901 4 6 -0.000037511 -0.000005703 -0.000002803 5 6 -0.000000219 -0.000001905 -0.000247185 6 6 0.000005766 0.000009276 0.000231092 7 6 -0.000029024 -0.000019385 0.000038477 8 6 0.000006815 0.000023074 -0.000089115 9 6 0.000022515 0.000027541 0.000136969 10 6 -0.000015104 -0.000031950 -0.000091318 11 6 0.000024721 0.000014144 0.000049440 12 1 0.000001078 -0.000002530 -0.000009901 13 1 0.000004765 0.000010919 0.000019799 14 6 -0.000056738 -0.000053609 -0.000140677 15 8 0.000067646 0.000024503 0.000016485 16 6 -0.000020451 0.000039885 -0.000001516 17 1 0.000000103 -0.000011976 0.000006335 18 1 0.000003161 -0.000003007 -0.000019641 19 1 -0.000007470 -0.000013907 0.000004555 20 1 -0.000005281 -0.000013130 0.000021078 21 1 -0.000000869 0.000004289 -0.000012266 22 6 0.000037055 -0.000001503 -0.000006554 23 6 0.000001938 0.000008286 0.000053321 24 1 0.000009059 -0.000006950 -0.000010507 25 1 -0.000004813 0.000007328 0.000002800 26 1 0.000005232 -0.000001896 0.000003169 27 1 -0.000008985 0.000001130 -0.000010939 28 1 0.000005164 0.000001947 -0.000002593 29 1 -0.000000549 -0.000001732 0.000000074 30 1 -0.000004651 0.000002781 -0.000003367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247185 RMS 0.000047537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159746 RMS 0.000023360 Search for a local minimum. Step number 21 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.16D-07 DEPred=-1.03D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.60D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00004 0.00397 0.00500 0.00761 0.01969 Eigenvalues --- 0.02675 0.02682 0.02732 0.02739 0.02759 Eigenvalues --- 0.02770 0.02774 0.02785 0.02791 0.02810 Eigenvalues --- 0.02817 0.02824 0.02844 0.02850 0.02857 Eigenvalues --- 0.02867 0.02919 0.03671 0.07051 0.07124 Eigenvalues --- 0.07148 0.07353 0.14750 0.15491 0.15963 Eigenvalues --- 0.15990 0.15993 0.15996 0.15997 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16028 0.16383 Eigenvalues --- 0.16512 0.20540 0.22002 0.22011 0.22954 Eigenvalues --- 0.23007 0.23801 0.24215 0.24922 0.25001 Eigenvalues --- 0.25002 0.25077 0.25994 0.30321 0.31399 Eigenvalues --- 0.32127 0.32170 0.32173 0.32213 0.32598 Eigenvalues --- 0.32773 0.33223 0.33257 0.33364 0.33711 Eigenvalues --- 0.33742 0.33763 0.33795 0.34875 0.37169 Eigenvalues --- 0.48186 0.49816 0.49836 0.50112 0.51649 Eigenvalues --- 0.54819 0.54972 0.55982 0.56452 0.56726 Eigenvalues --- 0.56818 0.58083 0.82962 0.98913 Eigenvalue 1 is 4.42D-05 Eigenvector: D4 D6 D3 D2 D5 1 -0.41574 -0.41043 -0.40927 -0.40724 -0.40396 D1 D62 D64 D59 D61 1 -0.40077 -0.01313 -0.01263 -0.01238 -0.01187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.72784966D-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: 2.37015 -1.25008 -0.12007 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00132421 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84806 -0.00000 0.00001 -0.00001 -0.00000 2.84806 R2 2.06265 -0.00000 0.00007 -0.00002 0.00005 2.06270 R3 2.06874 -0.00000 0.00005 -0.00001 0.00004 2.06878 R4 2.06285 -0.00000 0.00004 -0.00002 0.00002 2.06287 R5 2.63834 -0.00002 -0.00003 -0.00001 -0.00003 2.63831 R6 2.63796 -0.00001 0.00006 -0.00002 0.00004 2.63801 R7 2.62339 -0.00004 0.00002 -0.00004 -0.00002 2.62337 R8 2.04999 -0.00000 0.00005 -0.00001 0.00003 2.05002 R9 2.64535 -0.00005 0.00006 -0.00008 -0.00002 2.64533 R10 2.04745 0.00001 0.00002 0.00001 0.00002 2.04747 R11 2.79766 0.00016 -0.00009 0.00024 0.00015 2.79781 R12 2.64494 -0.00005 0.00014 -0.00009 0.00005 2.64499 R13 2.65231 -0.00004 0.00011 -0.00008 0.00003 2.65234 R14 2.64605 -0.00003 0.00010 -0.00006 0.00003 2.64608 R15 2.61442 -0.00006 -0.00005 -0.00005 -0.00010 2.61432 R16 2.04700 0.00001 0.00002 0.00001 0.00003 2.04703 R17 2.64414 0.00000 0.00005 0.00001 0.00006 2.64420 R18 2.04560 -0.00000 0.00005 -0.00001 0.00004 2.04564 R19 2.64151 0.00001 0.00007 0.00001 0.00008 2.64159 R20 2.82679 -0.00014 0.00011 -0.00021 -0.00010 2.82668 R21 2.62226 -0.00007 -0.00004 -0.00006 -0.00011 2.62215 R22 2.04572 0.00000 0.00005 -0.00001 0.00003 2.04575 R23 2.04676 0.00001 0.00002 0.00001 0.00003 2.04678 R24 2.29908 0.00007 0.00001 0.00005 0.00006 2.29914 R25 2.86562 0.00001 -0.00001 0.00001 0.00001 2.86563 R26 2.06560 0.00001 0.00003 0.00001 0.00005 2.06564 R27 2.05568 -0.00002 0.00005 -0.00004 0.00001 2.05569 R28 2.06571 0.00000 0.00006 -0.00002 0.00005 2.06576 R29 2.62373 -0.00005 -0.00006 -0.00003 -0.00009 2.62364 R30 2.04756 0.00001 0.00002 0.00001 0.00002 2.04758 R31 2.05000 -0.00000 0.00005 -0.00001 0.00004 2.05004 A1 1.94478 0.00001 -0.00001 0.00003 0.00002 1.94480 A2 1.93721 -0.00000 0.00001 -0.00003 -0.00002 1.93719 A3 1.94426 0.00001 -0.00001 0.00004 0.00002 1.94428 A4 1.87398 -0.00000 -0.00002 -0.00002 -0.00004 1.87393 A5 1.88719 -0.00001 -0.00001 -0.00000 -0.00001 1.88718 A6 1.87322 -0.00000 0.00005 -0.00002 0.00003 1.87325 A7 2.11440 -0.00000 0.00007 -0.00001 0.00006 2.11446 A8 2.11508 0.00000 -0.00008 -0.00000 -0.00008 2.11500 A9 2.05354 0.00000 0.00001 0.00001 0.00002 2.05356 A10 2.11688 -0.00000 0.00000 -0.00001 -0.00000 2.11688 A11 2.08528 -0.00001 -0.00002 -0.00005 -0.00007 2.08522 A12 2.08098 0.00002 0.00002 0.00006 0.00007 2.08105 A13 2.11327 -0.00001 0.00002 -0.00004 -0.00002 2.11325 A14 2.08164 0.00001 0.00003 0.00002 0.00005 2.08169 A15 2.08784 0.00000 -0.00005 0.00002 -0.00003 2.08780 A16 2.11461 -0.00002 0.00005 -0.00006 -0.00001 2.11461 A17 2.05246 0.00003 -0.00006 0.00009 0.00003 2.05249 A18 2.11610 -0.00001 0.00001 -0.00003 -0.00002 2.11608 A19 2.11288 -0.00002 0.00004 -0.00005 -0.00001 2.11287 A20 2.11364 -0.00002 0.00003 -0.00005 -0.00002 2.11362 A21 2.05666 0.00003 -0.00007 0.00010 0.00003 2.05669 A22 2.11406 -0.00001 0.00004 -0.00004 -0.00001 2.11406 A23 2.08479 -0.00001 -0.00007 -0.00002 -0.00009 2.08470 A24 2.08402 0.00001 0.00004 0.00006 0.00009 2.08411 A25 2.10856 -0.00001 0.00001 -0.00002 -0.00001 2.10855 A26 2.10890 0.00003 0.00003 0.00011 0.00013 2.10903 A27 2.06568 -0.00002 -0.00004 -0.00009 -0.00012 2.06556 A28 2.06589 0.00001 -0.00002 0.00002 0.00001 2.06590 A29 2.07312 0.00001 0.00000 0.00002 0.00002 2.07314 A30 2.14417 -0.00001 0.00002 -0.00004 -0.00003 2.14414 A31 2.10809 -0.00001 0.00001 -0.00002 -0.00001 2.10808 A32 2.10125 -0.00002 -0.00003 -0.00008 -0.00011 2.10114 A33 2.07380 0.00003 0.00002 0.00010 0.00011 2.07392 A34 2.11310 -0.00001 0.00003 -0.00004 -0.00001 2.11309 A35 2.08685 -0.00001 -0.00007 -0.00002 -0.00008 2.08677 A36 2.08291 0.00001 0.00004 0.00006 0.00009 2.08300 A37 2.10670 -0.00002 0.00005 -0.00004 0.00001 2.10672 A38 2.07618 0.00000 0.00009 0.00002 0.00010 2.07629 A39 2.10030 0.00002 -0.00014 0.00002 -0.00012 2.10018 A40 1.93680 0.00000 0.00008 -0.00003 0.00005 1.93685 A41 1.89714 -0.00001 0.00005 -0.00006 -0.00001 1.89713 A42 1.93608 0.00003 -0.00022 0.00017 -0.00005 1.93604 A43 1.90965 -0.00000 0.00001 -0.00006 -0.00006 1.90959 A44 1.87488 -0.00001 0.00001 -0.00002 -0.00001 1.87487 A45 1.90906 -0.00000 0.00007 0.00001 0.00008 1.90913 A46 2.11344 -0.00001 0.00002 -0.00004 -0.00002 2.11342 A47 2.08803 0.00001 -0.00008 0.00003 -0.00005 2.08797 A48 2.08144 0.00001 0.00005 0.00002 0.00007 2.08152 A49 2.11675 -0.00000 0.00000 -0.00001 -0.00001 2.11674 A50 2.08520 -0.00001 -0.00003 -0.00005 -0.00008 2.08512 A51 2.08122 0.00002 0.00003 0.00005 0.00009 2.08131 D1 2.65480 0.00000 -0.00325 0.00004 -0.00321 2.65158 D2 -0.50689 -0.00000 -0.00313 -0.00004 -0.00317 -0.51007 D3 -1.54075 -0.00000 -0.00328 0.00001 -0.00327 -1.54402 D4 1.58074 -0.00000 -0.00316 -0.00007 -0.00323 1.57751 D5 0.54558 -0.00000 -0.00322 -0.00001 -0.00323 0.54235 D6 -2.61611 -0.00000 -0.00310 -0.00009 -0.00319 -2.61930 D7 3.11470 -0.00000 0.00015 -0.00011 0.00005 3.11475 D8 -0.03679 -0.00000 0.00014 -0.00009 0.00004 -0.03675 D9 -0.00748 0.00000 0.00003 -0.00003 0.00000 -0.00747 D10 3.12421 0.00000 0.00002 -0.00002 0.00000 3.12422 D11 -3.11929 0.00000 -0.00016 0.00014 -0.00003 -3.11931 D12 0.01629 0.00000 -0.00026 0.00020 -0.00005 0.01624 D13 0.00289 0.00000 -0.00004 0.00006 0.00002 0.00290 D14 3.13847 0.00000 -0.00013 0.00012 -0.00001 3.13845 D15 0.00671 -0.00000 0.00000 -0.00003 -0.00002 0.00668 D16 3.11628 -0.00000 -0.00004 0.00001 -0.00003 3.11626 D17 -3.12501 -0.00000 0.00002 -0.00004 -0.00002 -3.12503 D18 -0.01543 -0.00000 -0.00003 0.00000 -0.00002 -0.01545 D19 3.13695 -0.00000 -0.00003 0.00000 -0.00003 3.13692 D20 -0.00109 0.00000 -0.00003 0.00005 0.00002 -0.00107 D21 0.02748 -0.00000 0.00001 -0.00004 -0.00003 0.02746 D22 -3.11055 0.00000 0.00001 0.00001 0.00002 -3.11053 D23 0.66249 0.00000 0.00037 0.00030 0.00067 0.66316 D24 -2.47884 0.00001 0.00035 0.00033 0.00068 -2.47816 D25 -2.48279 0.00000 0.00037 0.00025 0.00062 -2.48217 D26 0.65906 0.00000 0.00036 0.00028 0.00063 0.65969 D27 -0.00348 0.00000 0.00002 -0.00002 -0.00000 -0.00349 D28 -3.11968 0.00000 0.00006 -0.00002 0.00005 -3.11964 D29 -3.14152 0.00000 0.00002 0.00003 0.00005 -3.14147 D30 0.02547 0.00000 0.00006 0.00003 0.00010 0.02557 D31 3.14157 0.00000 0.00005 0.00004 0.00009 -3.14153 D32 0.02701 0.00000 0.00009 0.00002 0.00011 0.02712 D33 -0.00027 0.00000 0.00006 0.00002 0.00008 -0.00019 D34 -3.11483 0.00000 0.00010 -0.00001 0.00010 -3.11474 D35 3.14127 0.00000 0.00007 -0.00001 0.00006 3.14133 D36 0.02731 0.00000 0.00011 -0.00003 0.00008 0.02739 D37 -0.00007 0.00000 0.00005 0.00002 0.00007 -0.00000 D38 -3.11403 0.00000 0.00010 -0.00001 0.00009 -3.11394 D39 0.00059 -0.00000 -0.00010 -0.00004 -0.00014 0.00045 D40 -3.13114 -0.00000 -0.00009 -0.00007 -0.00016 -3.13130 D41 3.11516 -0.00000 -0.00015 -0.00001 -0.00016 3.11500 D42 -0.01657 -0.00000 -0.00013 -0.00005 -0.00018 -0.01675 D43 -0.00054 0.00000 0.00002 0.00002 0.00004 -0.00050 D44 -3.14149 0.00000 -0.00002 0.00001 -0.00000 -3.14149 D45 3.13143 0.00000 0.00001 0.00006 0.00007 3.13149 D46 -0.00952 0.00000 -0.00003 0.00005 0.00002 -0.00950 D47 0.00020 0.00000 0.00009 0.00001 0.00010 0.00030 D48 3.13163 0.00000 -0.00003 0.00004 0.00001 3.13164 D49 3.14112 0.00000 0.00013 0.00002 0.00015 3.14127 D50 -0.01064 0.00000 0.00001 0.00004 0.00006 -0.01058 D51 0.00664 -0.00001 -0.00227 -0.00000 -0.00227 0.00436 D52 -3.13503 -0.00001 -0.00257 0.00010 -0.00248 -3.13751 D53 -3.13428 -0.00002 -0.00232 -0.00001 -0.00232 -3.13660 D54 0.00724 -0.00002 -0.00262 0.00009 -0.00253 0.00471 D55 0.00011 -0.00000 -0.00013 -0.00003 -0.00016 -0.00006 D56 3.11412 -0.00000 -0.00018 -0.00001 -0.00019 3.11394 D57 -3.13148 -0.00000 -0.00001 -0.00005 -0.00007 -3.13155 D58 -0.01746 -0.00000 -0.00006 -0.00003 -0.00009 -0.01755 D59 1.03650 0.00001 0.00004 0.00057 0.00061 1.03712 D60 3.13730 -0.00000 0.00013 0.00043 0.00057 3.13787 D61 -1.04626 0.00000 0.00012 0.00051 0.00063 -1.04563 D62 -2.10516 0.00001 -0.00026 0.00067 0.00041 -2.10475 D63 -0.00436 -0.00000 -0.00017 0.00053 0.00036 -0.00400 D64 2.09526 0.00000 -0.00018 0.00060 0.00042 2.09568 D65 0.00259 -0.00000 0.00002 -0.00004 -0.00002 0.00257 D66 -3.13301 -0.00000 0.00011 -0.00010 0.00001 -3.13300 D67 3.11888 -0.00000 -0.00003 -0.00004 -0.00007 3.11881 D68 -0.01671 -0.00000 0.00006 -0.00010 -0.00004 -0.01675 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006613 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-1.372040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021959 -0.028817 -0.133139 2 6 0 0.012575 -0.017531 1.373916 3 6 0 1.202525 -0.041736 2.103723 4 6 0 1.198254 0.000400 3.491302 5 6 0 -0.002236 0.060766 4.208770 6 6 0 -0.008991 0.099856 5.688775 7 6 0 0.960218 0.825829 6.398405 8 6 0 0.955277 0.863254 7.781329 9 6 0 -0.018986 0.175696 8.513432 10 6 0 -0.987428 -0.549358 7.813108 11 6 0 -0.981880 -0.586177 6.426025 12 1 0 -1.727718 -1.176242 5.907682 13 1 0 -1.750929 -1.100842 8.346852 14 6 0 0.018414 0.247395 10.007060 15 8 0 0.876649 0.894874 10.576659 16 6 0 -1.032271 -0.500565 10.804661 17 1 0 -0.997323 -1.571799 10.589993 18 1 0 -0.847044 -0.337925 11.864191 19 1 0 -2.036494 -0.149065 10.553738 20 1 0 1.699404 1.432394 8.323711 21 1 0 1.710080 1.386622 5.853764 22 6 0 -1.195030 0.078332 3.476645 23 6 0 -1.185008 0.041415 2.088801 24 1 0 -2.126932 0.064496 1.551108 25 1 0 -2.142599 0.145353 3.997856 26 1 0 2.139799 -0.044028 4.025568 27 1 0 2.149665 -0.103823 1.578450 28 1 0 -0.883652 -0.487628 -0.534153 29 1 0 0.077123 0.988948 -0.532631 30 1 0 0.881645 -0.577797 -0.521984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507127 0.000000 3 C 2.529319 1.396132 0.000000 4 C 3.810656 2.426825 1.388226 0.000000 5 C 4.342901 2.835974 2.427587 1.399850 0.000000 6 C 5.823418 4.316509 3.786875 2.509227 1.480536 7 C 6.653707 5.182159 4.388129 3.031376 2.511203 8 C 8.019083 6.536009 5.754594 4.382681 3.784706 9 C 8.649086 7.142200 6.528686 5.170512 4.306228 10 C 8.026996 6.538045 6.136013 4.874161 3.786041 11 C 6.658902 5.180357 4.873432 3.702656 2.508876 12 H 6.392924 4.992621 4.933917 3.972995 2.719150 13 H 8.729411 7.273605 6.987221 5.786776 4.640148 14 C 10.143961 8.637210 7.996778 6.626321 5.801329 15 O 10.783482 9.288142 8.530773 7.148832 6.482143 16 C 10.998609 9.500735 8.995063 7.662338 6.699391 17 H 10.881420 9.400623 8.899282 7.594984 6.661492 18 H 12.032732 10.530311 9.977735 8.625716 7.712206 19 H 10.883981 9.406653 9.050167 7.769423 6.666397 20 H 8.744557 7.297077 6.411568 5.064972 4.659365 21 H 6.379360 4.992215 4.044827 2.786540 2.719545 22 C 3.810916 2.426719 2.765429 2.394598 1.399669 23 C 2.529569 1.395972 2.389026 2.765615 2.427672 24 H 2.731873 2.148398 3.376677 3.850367 3.402575 25 H 4.666987 3.399466 3.848714 3.382146 2.152393 26 H 4.666939 3.399564 2.138218 1.083476 2.152407 27 H 2.731721 2.148590 1.084823 2.138936 3.402404 28 H 1.091536 2.159848 3.392542 4.558157 4.855198 29 H 1.094752 2.156870 3.046178 4.292575 4.832049 30 H 1.091622 2.159542 2.699011 4.067065 4.854796 6 7 8 9 10 6 C 0.000000 7 C 1.403559 0.000000 8 C 2.427215 1.383439 0.000000 9 C 2.825693 2.419680 1.399250 0.000000 10 C 2.427263 2.772336 2.402204 1.397869 0.000000 11 C 1.400247 2.401306 2.773135 2.421752 1.387582 12 H 2.151829 3.387344 3.855978 3.396680 2.138144 13 H 3.397263 3.854714 3.391318 2.157991 1.082567 14 C 4.320892 3.774119 2.492162 1.495815 2.541645 15 O 5.030688 4.179660 2.796614 2.361416 3.632878 16 C 5.251656 5.014421 3.866637 2.594957 2.992286 17 H 5.271923 5.210566 4.198896 2.884959 2.959151 18 H 6.247379 5.873273 4.621791 3.489566 4.059025 19 H 5.276419 5.215122 4.202587 2.887674 2.961727 20 H 3.411328 2.149679 1.082508 2.137323 3.377443 21 H 2.153646 1.083243 2.135216 3.395562 3.855333 22 C 2.510114 3.706822 4.875473 5.173180 4.386571 23 C 3.787643 4.877497 6.136865 6.530966 5.758102 24 H 4.648356 5.797103 6.996691 7.275284 6.394367 25 H 2.722785 3.981602 4.942357 4.990098 4.046380 26 H 2.721077 2.788982 4.041287 4.984933 4.937648 27 H 4.647155 5.050842 6.390424 7.271530 6.993627 28 H 6.311498 7.292831 8.622864 9.112982 8.348134 29 H 6.285204 6.988971 8.361153 9.083054 8.552836 30 H 6.310783 7.061737 8.427756 9.111401 8.542131 11 12 13 14 15 11 C 0.000000 12 H 1.083112 0.000000 13 H 2.132109 2.440445 0.000000 14 C 3.810412 4.677672 2.775718 0.000000 15 O 4.782824 5.733376 3.982347 1.216651 0.000000 16 C 4.379762 4.992052 2.630138 1.516427 2.375544 17 H 4.279056 4.755416 2.412759 2.163562 3.097810 18 H 5.445499 6.079339 3.710893 2.130857 2.479647 19 H 4.282673 4.768257 2.420284 2.163028 3.094631 20 H 3.855532 4.938354 4.280492 2.657746 2.457972 21 H 3.386158 4.288313 4.937767 4.627033 4.821012 22 C 3.030817 2.787051 5.041665 6.644348 7.441021 23 C 4.387100 4.044882 6.386565 8.011833 8.776249 24 H 5.049687 4.547366 6.905181 8.725771 9.548382 25 H 2.788980 2.359274 4.540944 6.386777 7.277244 26 H 3.975047 4.447690 5.910001 6.353224 6.737498 27 H 5.791220 5.909859 7.875274 8.700980 9.142523 28 H 6.961569 6.533290 8.944297 10.605242 11.334025 29 H 7.212863 7.030158 9.303451 10.565909 11.138421 30 H 7.193583 6.964734 9.266082 10.596550 11.195922 16 17 18 19 20 16 C 0.000000 17 H 1.093090 0.000000 18 H 1.087826 1.780058 0.000000 19 H 1.093151 1.762203 1.779817 0.000000 20 H 4.165752 4.629638 4.706742 4.629360 0.000000 21 H 5.966015 6.205977 6.755603 6.203620 2.470394 22 C 7.352648 7.304913 8.405076 7.130570 5.805626 23 C 8.734029 8.654938 9.788583 8.509786 7.009191 24 H 9.335192 9.254994 10.399987 9.005617 7.898110 25 H 6.926949 6.907716 7.986942 6.563347 5.927097 26 H 7.498437 7.434198 8.393546 7.750449 4.565940 27 H 9.767553 9.657453 10.715948 9.903624 6.932622 28 H 11.339795 11.177432 12.399302 11.152802 9.424459 29 H 11.488410 11.464058 12.501834 11.343281 9.014612 30 H 11.487468 11.313470 12.508527 11.461718 9.108014 21 22 23 24 25 21 H 0.000000 22 C 3.975171 0.000000 23 C 4.936199 1.388370 0.000000 24 H 5.914687 2.139234 1.084836 0.000000 25 H 4.452895 1.083532 2.138288 2.448134 0.000000 26 H 2.360873 3.381918 3.848727 4.933530 4.286673 27 H 4.548953 3.850105 3.376625 4.279996 4.933472 28 H 7.144631 4.062482 2.692692 2.489759 4.746021 29 H 6.603842 4.303706 3.059852 3.170873 5.115088 30 H 6.722753 4.553253 3.386839 3.709689 5.486161 26 27 28 29 30 26 H 0.000000 27 H 2.447868 0.000000 28 H 5.488997 3.716371 0.000000 29 H 5.108703 3.153766 1.761637 0.000000 30 H 4.748483 2.498870 1.767641 1.761266 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811785 0.041499 -0.005077 2 6 0 -4.304806 0.034271 0.014738 3 6 0 -3.594086 -1.069916 0.488904 4 6 0 -2.206074 -1.092258 0.479212 5 6 0 -1.469114 -0.002862 -0.000044 6 6 0 0.011281 -0.022502 -0.005742 7 6 0 0.718731 -1.195728 -0.310758 8 6 0 2.102015 -1.215686 -0.316417 9 6 0 2.836660 -0.063137 -0.016705 10 6 0 2.138518 1.108965 0.287944 11 6 0 0.751078 1.128169 0.293167 12 1 0 0.233840 2.042282 0.557728 13 1 0 2.674038 2.017133 0.533707 14 6 0 4.330576 -0.135911 -0.036285 15 8 0 4.898345 -1.176035 -0.312001 16 6 0 5.130800 1.109350 0.293135 17 1 0 4.896404 1.470650 1.297807 18 1 0 6.190083 0.869133 0.233298 19 1 0 4.901830 1.917139 -0.406886 20 1 0 2.642936 -2.120736 -0.561596 21 1 0 0.172696 -2.094526 -0.570416 22 6 0 -2.182228 1.106420 -0.469125 23 6 0 -3.570499 1.121501 -0.462191 24 1 0 -4.093025 1.993789 -0.840277 25 1 0 -1.645271 1.959563 -0.866447 26 1 0 -1.687352 -1.956351 0.876944 27 1 0 -4.135008 -1.924435 0.881386 28 1 0 -6.206892 1.055323 0.081542 29 1 0 -6.193733 -0.379260 -0.940791 30 1 0 -6.223711 -0.554477 0.811482 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342799 0.2019671 0.1887601 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4364205653 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000026 -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) = -655.459123183 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 0.000003588 0.000000924 -0.000005977 2 6 -0.000002939 -0.000007708 0.000006951 3 6 0.000002877 -0.000003301 0.000014187 4 6 -0.000037164 -0.000001540 0.000032029 5 6 -0.000004406 -0.000004173 -0.000212817 6 6 0.000005382 0.000008297 0.000204963 7 6 -0.000031922 -0.000021544 -0.000025169 8 6 0.000000085 0.000010268 -0.000015905 9 6 0.000010990 0.000016591 0.000092211 10 6 -0.000002558 -0.000013630 -0.000019359 11 6 0.000029774 0.000015598 -0.000014030 12 1 0.000001302 0.000002913 -0.000001005 13 1 0.000009768 0.000013665 0.000005193 14 6 -0.000030577 -0.000026756 -0.000087314 15 8 0.000047463 0.000014548 -0.000007641 16 6 -0.000032922 0.000022885 -0.000017287 17 1 0.000000358 0.000001322 0.000009295 18 1 0.000001774 -0.000002839 -0.000026217 19 1 0.000005222 -0.000020804 0.000010144 20 1 -0.000010726 -0.000015753 0.000003568 21 1 -0.000001645 -0.000001257 -0.000002387 22 6 0.000041551 0.000002190 0.000034903 23 6 -0.000002361 0.000010499 0.000013378 24 1 0.000015456 -0.000007629 0.000003159 25 1 -0.000001011 0.000002949 -0.000003060 26 1 0.000000444 -0.000000080 -0.000002339 27 1 -0.000016052 0.000001017 0.000001712 28 1 0.000014604 0.000007668 0.000003439 29 1 -0.000001504 -0.000013721 0.000002554 30 1 -0.000014852 0.000009403 0.000002821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212817 RMS 0.000037103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119831 RMS 0.000019355 Search for a local minimum. Step number 22 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.79D-07 DEPred=-1.37D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.44D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00004 0.00310 0.00551 0.00738 0.01958 Eigenvalues --- 0.02667 0.02682 0.02732 0.02739 0.02747 Eigenvalues --- 0.02770 0.02774 0.02785 0.02789 0.02810 Eigenvalues --- 0.02815 0.02822 0.02842 0.02850 0.02857 Eigenvalues --- 0.02867 0.02902 0.03665 0.07036 0.07121 Eigenvalues --- 0.07148 0.07306 0.14336 0.15474 0.15774 Eigenvalues --- 0.15985 0.15993 0.15996 0.15997 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16025 0.16195 Eigenvalues --- 0.16442 0.20781 0.22002 0.22011 0.22716 Eigenvalues --- 0.23014 0.23571 0.24154 0.24921 0.24996 Eigenvalues --- 0.25003 0.25102 0.26077 0.30338 0.31398 Eigenvalues --- 0.32095 0.32167 0.32172 0.32206 0.32643 Eigenvalues --- 0.32801 0.33222 0.33257 0.33360 0.33714 Eigenvalues --- 0.33742 0.33763 0.33850 0.34947 0.37505 Eigenvalues --- 0.44407 0.49817 0.49836 0.50114 0.51512 Eigenvalues --- 0.54821 0.54972 0.55953 0.56449 0.56719 Eigenvalues --- 0.56819 0.59243 0.74887 0.96769 Eigenvalue 1 is 4.35D-05 Eigenvector: D4 D6 D3 D2 D5 1 -0.41553 -0.41006 -0.40968 -0.40716 -0.40422 D1 D62 D64 D59 D61 1 -0.40132 -0.01070 -0.01031 -0.00996 -0.00957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.90383957D-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: 2.29208 -1.29208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00166470 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84806 -0.00000 -0.00000 -0.00000 -0.00001 2.84805 R2 2.06270 -0.00002 0.00007 -0.00004 0.00003 2.06273 R3 2.06878 -0.00001 0.00005 -0.00004 0.00002 2.06880 R4 2.06287 -0.00002 0.00003 -0.00006 -0.00003 2.06283 R5 2.63831 -0.00001 -0.00005 -0.00002 -0.00006 2.63825 R6 2.63801 -0.00001 0.00005 -0.00000 0.00005 2.63805 R7 2.62337 -0.00002 -0.00003 0.00003 0.00000 2.62337 R8 2.05002 -0.00001 0.00004 -0.00004 -0.00000 2.05002 R9 2.64533 -0.00006 -0.00003 -0.00008 -0.00010 2.64523 R10 2.04747 -0.00000 0.00003 -0.00002 0.00001 2.04749 R11 2.79781 0.00011 0.00019 0.00006 0.00025 2.79806 R12 2.64499 -0.00006 0.00007 -0.00008 -0.00001 2.64498 R13 2.65234 -0.00006 0.00004 -0.00009 -0.00005 2.65229 R14 2.64608 -0.00005 0.00004 -0.00008 -0.00004 2.64605 R15 2.61432 -0.00002 -0.00013 0.00005 -0.00008 2.61424 R16 2.04703 -0.00000 0.00004 -0.00002 0.00002 2.04705 R17 2.64420 -0.00002 0.00008 -0.00004 0.00003 2.64423 R18 2.04564 -0.00001 0.00005 -0.00005 0.00001 2.04565 R19 2.64159 -0.00002 0.00010 -0.00005 0.00005 2.64164 R20 2.82668 -0.00012 -0.00013 -0.00010 -0.00024 2.82644 R21 2.62215 -0.00003 -0.00014 0.00004 -0.00010 2.62205 R22 2.04575 -0.00001 0.00004 -0.00004 0.00000 2.04576 R23 2.04678 -0.00000 0.00003 -0.00002 0.00001 2.04680 R24 2.29914 0.00004 0.00008 -0.00001 0.00007 2.29921 R25 2.86563 0.00001 0.00001 0.00000 0.00001 2.86565 R26 2.06564 -0.00000 0.00006 -0.00003 0.00003 2.06567 R27 2.05569 -0.00003 0.00002 -0.00004 -0.00002 2.05567 R28 2.06576 -0.00001 0.00006 -0.00006 0.00000 2.06576 R29 2.62364 -0.00002 -0.00012 0.00002 -0.00010 2.62354 R30 2.04758 -0.00000 0.00003 -0.00001 0.00001 2.04759 R31 2.05004 -0.00002 0.00005 -0.00004 0.00001 2.05005 A1 1.94480 0.00000 0.00003 0.00000 0.00003 1.94483 A2 1.93719 0.00000 -0.00003 0.00000 -0.00003 1.93716 A3 1.94428 0.00000 0.00003 0.00001 0.00004 1.94432 A4 1.87393 -0.00000 -0.00006 -0.00004 -0.00010 1.87384 A5 1.88718 -0.00000 -0.00001 0.00001 -0.00000 1.88718 A6 1.87325 -0.00000 0.00004 0.00001 0.00005 1.87331 A7 2.11446 -0.00000 0.00008 0.00001 0.00009 2.11455 A8 2.11500 0.00000 -0.00010 -0.00001 -0.00011 2.11489 A9 2.05356 -0.00000 0.00003 -0.00001 0.00002 2.05358 A10 2.11688 -0.00000 -0.00001 -0.00000 -0.00001 2.11687 A11 2.08522 -0.00000 -0.00009 0.00002 -0.00007 2.08514 A12 2.08105 0.00001 0.00010 -0.00002 0.00008 2.08113 A13 2.11325 -0.00001 -0.00003 -0.00002 -0.00005 2.11321 A14 2.08169 0.00000 0.00007 -0.00003 0.00004 2.08173 A15 2.08780 0.00001 -0.00004 0.00005 0.00001 2.08781 A16 2.11461 -0.00002 -0.00001 -0.00003 -0.00004 2.11456 A17 2.05249 0.00003 0.00004 0.00005 0.00009 2.05258 A18 2.11608 -0.00001 -0.00003 -0.00002 -0.00004 2.11604 A19 2.11287 -0.00002 -0.00001 -0.00003 -0.00004 2.11283 A20 2.11362 -0.00002 -0.00002 -0.00002 -0.00005 2.11358 A21 2.05669 0.00003 0.00004 0.00005 0.00009 2.05678 A22 2.11406 -0.00001 -0.00001 -0.00003 -0.00004 2.11402 A23 2.08470 0.00000 -0.00012 0.00006 -0.00006 2.08465 A24 2.08411 0.00001 0.00012 -0.00003 0.00009 2.08420 A25 2.10855 -0.00001 -0.00002 -0.00000 -0.00002 2.10853 A26 2.10903 0.00002 0.00017 -0.00003 0.00014 2.10918 A27 2.06556 -0.00001 -0.00016 0.00003 -0.00012 2.06543 A28 2.06590 0.00001 0.00001 0.00001 0.00002 2.06592 A29 2.07314 0.00000 0.00003 0.00000 0.00003 2.07317 A30 2.14414 -0.00001 -0.00004 -0.00001 -0.00005 2.14409 A31 2.10808 -0.00001 -0.00001 -0.00001 -0.00002 2.10807 A32 2.10114 -0.00001 -0.00014 0.00002 -0.00011 2.10103 A33 2.07392 0.00002 0.00015 -0.00002 0.00013 2.07404 A34 2.11309 -0.00001 -0.00001 -0.00002 -0.00004 2.11305 A35 2.08677 0.00000 -0.00011 0.00006 -0.00005 2.08672 A36 2.08300 0.00001 0.00012 -0.00003 0.00009 2.08309 A37 2.10672 -0.00003 0.00001 -0.00004 -0.00002 2.10669 A38 2.07629 -0.00001 0.00014 -0.00007 0.00007 2.07636 A39 2.10018 0.00004 -0.00015 0.00010 -0.00005 2.10014 A40 1.93685 0.00000 0.00006 -0.00007 -0.00000 1.93684 A41 1.89713 -0.00001 -0.00001 -0.00005 -0.00006 1.89707 A42 1.93604 0.00003 -0.00006 0.00018 0.00012 1.93615 A43 1.90959 -0.00000 -0.00007 -0.00003 -0.00010 1.90949 A44 1.87487 -0.00001 -0.00001 -0.00001 -0.00002 1.87485 A45 1.90913 -0.00000 0.00010 -0.00003 0.00007 1.90920 A46 2.11342 -0.00001 -0.00003 -0.00002 -0.00004 2.11338 A47 2.08797 0.00001 -0.00007 0.00006 -0.00001 2.08796 A48 2.08152 0.00000 0.00009 -0.00004 0.00006 2.08157 A49 2.11674 -0.00000 -0.00001 -0.00000 -0.00001 2.11673 A50 2.08512 -0.00000 -0.00010 0.00003 -0.00007 2.08505 A51 2.08131 0.00001 0.00011 -0.00003 0.00008 2.08139 D1 2.65158 0.00000 -0.00415 -0.00146 -0.00561 2.64597 D2 -0.51007 -0.00000 -0.00410 -0.00161 -0.00571 -0.51578 D3 -1.54402 -0.00000 -0.00423 -0.00150 -0.00573 -1.54975 D4 1.57751 -0.00000 -0.00417 -0.00166 -0.00583 1.57168 D5 0.54235 0.00000 -0.00417 -0.00148 -0.00565 0.53670 D6 -2.61930 -0.00000 -0.00412 -0.00164 -0.00576 -2.62505 D7 3.11475 -0.00000 0.00006 -0.00017 -0.00011 3.11464 D8 -0.03675 -0.00000 0.00006 -0.00016 -0.00010 -0.03685 D9 -0.00747 0.00000 0.00001 -0.00001 -0.00001 -0.00748 D10 3.12422 0.00000 0.00000 -0.00000 0.00000 3.12422 D11 -3.11931 0.00000 -0.00003 0.00017 0.00014 -3.11918 D12 0.01624 0.00001 -0.00007 0.00025 0.00018 0.01642 D13 0.00290 0.00000 0.00002 0.00002 0.00004 0.00294 D14 3.13845 0.00000 -0.00002 0.00010 0.00008 3.13854 D15 0.00668 -0.00000 -0.00003 -0.00000 -0.00003 0.00665 D16 3.11626 0.00000 -0.00003 0.00002 -0.00002 3.11624 D17 -3.12503 -0.00000 -0.00003 -0.00001 -0.00004 -3.12506 D18 -0.01545 -0.00000 -0.00003 0.00001 -0.00002 -0.01548 D19 3.13692 -0.00000 -0.00003 0.00000 -0.00003 3.13689 D20 -0.00107 0.00000 0.00003 0.00001 0.00003 -0.00103 D21 0.02746 -0.00000 -0.00003 -0.00001 -0.00005 0.02741 D22 -3.11053 -0.00000 0.00003 -0.00001 0.00002 -3.11051 D23 0.66316 0.00000 0.00086 -0.00030 0.00056 0.66372 D24 -2.47816 0.00000 0.00088 -0.00030 0.00058 -2.47758 D25 -2.48217 -0.00000 0.00080 -0.00030 0.00050 -2.48167 D26 0.65969 -0.00000 0.00081 -0.00030 0.00052 0.66021 D27 -0.00349 0.00000 -0.00000 0.00000 0.00000 -0.00349 D28 -3.11964 -0.00000 0.00006 -0.00006 0.00000 -3.11963 D29 -3.14147 0.00000 0.00006 0.00000 0.00006 -3.14141 D30 0.02557 0.00000 0.00012 -0.00006 0.00007 0.02563 D31 -3.14153 0.00000 0.00011 -0.00002 0.00009 -3.14143 D32 0.02712 0.00000 0.00014 -0.00006 0.00008 0.02719 D33 -0.00019 0.00000 0.00010 -0.00002 0.00007 -0.00012 D34 -3.11474 -0.00000 0.00013 -0.00007 0.00006 -3.11468 D35 3.14133 0.00000 0.00008 -0.00004 0.00004 3.14137 D36 0.02739 -0.00000 0.00011 -0.00009 0.00002 0.02741 D37 -0.00000 0.00000 0.00009 -0.00003 0.00006 0.00006 D38 -3.11394 -0.00000 0.00012 -0.00008 0.00004 -3.11390 D39 0.00045 -0.00000 -0.00017 0.00005 -0.00013 0.00032 D40 -3.13130 -0.00000 -0.00020 0.00003 -0.00017 -3.13147 D41 3.11500 -0.00000 -0.00021 0.00009 -0.00011 3.11489 D42 -0.01675 -0.00000 -0.00023 0.00007 -0.00016 -0.01691 D43 -0.00050 0.00000 0.00006 -0.00001 0.00005 -0.00045 D44 -3.14149 0.00000 -0.00000 -0.00000 -0.00001 -3.14150 D45 3.13149 0.00000 0.00009 0.00001 0.00009 3.13159 D46 -0.00950 0.00000 0.00003 0.00001 0.00004 -0.00946 D47 0.00030 0.00000 0.00013 -0.00005 0.00009 0.00039 D48 3.13164 0.00000 0.00001 0.00003 0.00004 3.13167 D49 3.14127 0.00000 0.00020 -0.00006 0.00014 3.14141 D50 -0.01058 0.00000 0.00007 0.00002 0.00009 -0.01049 D51 0.00436 -0.00001 -0.00294 0.00124 -0.00170 0.00267 D52 -3.13751 -0.00000 -0.00320 0.00146 -0.00174 -3.13925 D53 -3.13660 -0.00001 -0.00300 0.00125 -0.00175 -3.13835 D54 0.00471 -0.00001 -0.00327 0.00147 -0.00180 0.00292 D55 -0.00006 -0.00000 -0.00021 0.00007 -0.00014 -0.00020 D56 3.11394 -0.00000 -0.00024 0.00012 -0.00012 3.11382 D57 -3.13155 -0.00000 -0.00009 -0.00000 -0.00009 -3.13164 D58 -0.01755 -0.00000 -0.00012 0.00005 -0.00007 -0.01763 D59 1.03712 0.00001 0.00079 0.00027 0.00106 1.03817 D60 3.13787 -0.00000 0.00073 0.00016 0.00090 3.13876 D61 -1.04563 0.00000 0.00081 0.00020 0.00101 -1.04462 D62 -2.10475 0.00001 0.00053 0.00048 0.00101 -2.10374 D63 -0.00400 -0.00000 0.00047 0.00038 0.00085 -0.00315 D64 2.09568 0.00000 0.00055 0.00042 0.00096 2.09665 D65 0.00257 -0.00000 -0.00002 -0.00001 -0.00004 0.00253 D66 -3.13300 -0.00000 0.00001 -0.00009 -0.00008 -3.13308 D67 3.11881 -0.00000 -0.00009 0.00005 -0.00004 3.11877 D68 -0.01675 -0.00000 -0.00005 -0.00003 -0.00008 -0.01684 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011035 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-9.904928D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021760 -0.028568 -0.133074 2 6 0 0.012576 -0.017494 1.373982 3 6 0 1.202523 -0.042104 2.103717 4 6 0 1.198318 -0.000035 3.491299 5 6 0 -0.002110 0.060702 4.208730 6 6 0 -0.008805 0.099687 5.688869 7 6 0 0.960297 0.825812 6.398439 8 6 0 0.955490 0.863052 7.781324 9 6 0 -0.018637 0.175257 8.513420 10 6 0 -0.987043 -0.549884 7.813084 11 6 0 -0.981518 -0.586631 6.426051 12 1 0 -1.727199 -1.176818 5.907605 13 1 0 -1.750395 -1.101473 8.346938 14 6 0 0.018847 0.246709 10.006931 15 8 0 0.878125 0.892795 10.576618 16 6 0 -1.033027 -0.499616 10.804511 17 1 0 -0.999112 -1.571040 10.590553 18 1 0 -0.847995 -0.336583 11.864002 19 1 0 -2.036802 -0.147264 10.552988 20 1 0 1.699564 1.432136 8.323843 21 1 0 1.709937 1.386828 5.853704 22 6 0 -1.194953 0.078672 3.476702 23 6 0 -1.184993 0.041782 2.088912 24 1 0 -2.126894 0.065101 1.551178 25 1 0 -2.142458 0.145993 3.998008 26 1 0 2.139853 -0.044794 4.025569 27 1 0 2.149583 -0.104454 1.578333 28 1 0 -0.881453 -0.492178 -0.534013 29 1 0 0.071283 0.989544 -0.532442 30 1 0 0.884303 -0.572839 -0.522161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507124 0.000000 3 C 2.529351 1.396099 0.000000 4 C 3.810666 2.426792 1.388226 0.000000 5 C 4.342787 2.835865 2.427507 1.399795 0.000000 6 C 5.823435 4.316531 3.786916 2.509264 1.480667 7 C 6.653681 5.182134 4.388233 3.031524 2.511264 8 C 8.019010 6.535938 5.754612 4.382716 3.784731 9 C 8.648990 7.142108 6.528612 5.170436 4.306245 10 C 8.026885 6.537945 6.135872 4.874010 3.786064 11 C 6.658837 5.180303 4.873307 3.702506 2.508942 12 H 6.392741 4.992453 4.933600 3.972657 2.719110 13 H 8.729390 7.273595 6.987116 5.786649 4.640249 14 C 10.143741 8.636993 7.996580 6.626122 5.801221 15 O 10.783310 9.287967 8.530494 7.148526 6.482067 16 C 10.998418 9.500558 8.995044 7.662346 6.699333 17 H 10.881984 9.401181 8.900069 7.595800 6.662151 18 H 12.032505 10.530097 9.977701 8.625708 7.712104 19 H 10.883183 9.405900 9.049556 7.768857 6.665795 20 H 8.744605 7.297118 6.411740 5.065160 4.659472 21 H 6.379247 4.992100 4.044962 2.786772 2.719495 22 C 3.810823 2.426686 2.765424 2.394610 1.399665 23 C 2.529510 1.395998 2.389035 2.765612 2.427591 24 H 2.731701 2.148383 3.376656 3.850370 3.402544 25 H 4.666920 3.399472 3.848716 3.382139 2.152386 26 H 4.666999 3.399554 2.138249 1.083483 2.152367 27 H 2.731721 2.148515 1.084821 2.138983 3.402360 28 H 1.091550 2.159874 3.391628 4.557498 4.855155 29 H 1.094760 2.156855 3.048497 4.294178 4.831858 30 H 1.091604 2.159554 2.697810 4.066272 4.854733 6 7 8 9 10 6 C 0.000000 7 C 1.403534 0.000000 8 C 2.427130 1.383395 0.000000 9 C 2.825579 2.419644 1.399267 0.000000 10 C 2.427176 2.772345 2.402256 1.397895 0.000000 11 C 1.400228 2.401334 2.773147 2.421719 1.387531 12 H 2.151787 3.387341 3.855997 3.396699 2.138160 13 H 3.397242 3.854728 3.391326 2.157949 1.082569 14 C 4.320653 3.773977 2.492088 1.495689 2.541523 15 O 5.030483 4.179524 2.796523 2.361319 3.632808 16 C 5.251474 5.014336 3.866616 2.594906 2.992202 17 H 5.272433 5.211335 4.199648 2.885372 2.959263 18 H 6.247147 5.873114 4.621682 3.489444 4.058912 19 H 5.275738 5.214380 4.201984 2.887360 2.961616 20 H 3.411310 2.149727 1.082511 2.137264 3.377445 21 H 2.153596 1.083252 2.135240 3.395580 3.855351 22 C 2.510194 3.706733 4.875390 5.173159 4.386630 23 C 3.787672 4.877396 6.136750 6.530888 5.758073 24 H 4.648439 5.797014 6.996609 7.275280 6.394446 25 H 2.722798 3.981371 4.942159 4.990032 4.046485 26 H 2.721061 2.789233 4.041361 4.984808 4.937395 27 H 4.647237 5.051061 6.390542 7.271509 6.993494 28 H 6.311583 7.293012 8.622983 9.112956 8.347965 29 H 6.285139 6.989583 8.361611 9.082883 8.552059 30 H 6.310849 7.060928 8.427023 9.111348 8.542762 11 12 13 14 15 11 C 0.000000 12 H 1.083119 0.000000 13 H 2.132145 2.440606 0.000000 14 C 3.810234 4.677561 2.775498 0.000000 15 O 4.782696 5.733297 3.982172 1.216688 0.000000 16 C 4.379627 4.992010 2.629927 1.516434 2.375551 17 H 4.279305 4.755579 2.412205 2.163578 3.097531 18 H 5.445335 6.079282 3.710677 2.130812 2.479560 19 H 4.282321 4.768167 2.420579 2.163119 3.095008 20 H 3.855546 4.938375 4.280411 2.657598 2.457772 21 H 3.386156 4.288250 4.937788 4.626981 4.820985 22 C 3.030980 2.787262 5.041870 6.644203 7.441052 23 C 4.387149 4.044921 6.386673 8.011632 8.776208 24 H 5.049854 4.547590 6.905432 8.725649 9.548497 25 H 2.789249 2.359837 4.541263 6.386590 7.277345 26 H 3.974778 4.447205 5.909724 6.352978 6.737009 27 H 5.791084 5.909484 7.875144 8.700840 9.142224 28 H 6.961424 6.532875 8.944137 10.605093 11.334037 29 H 7.212028 7.028646 9.302379 10.565649 11.138742 30 H 7.194381 6.966105 9.267254 10.596341 11.195134 16 17 18 19 20 16 C 0.000000 17 H 1.093105 0.000000 18 H 1.087814 1.779998 0.000000 19 H 1.093151 1.762201 1.779849 0.000000 20 H 4.165624 4.630323 4.706501 4.628608 0.000000 21 H 5.965987 6.206905 6.755505 6.202803 2.470577 22 C 7.352375 7.305257 8.404738 7.129767 5.805590 23 C 8.733720 8.655267 9.788213 8.508930 7.009145 24 H 9.334860 9.255223 10.399581 9.004766 7.898073 25 H 6.926480 6.907757 7.986387 6.562387 5.926900 26 H 7.498539 7.435156 8.393654 7.749977 4.566217 27 H 9.767677 9.658430 10.716080 9.903135 6.932931 28 H 11.339539 11.177377 12.399037 11.152371 9.424768 29 H 11.487541 11.464003 12.501021 11.341213 9.015597 30 H 11.488037 11.315302 12.508945 11.461801 9.106940 21 22 23 24 25 21 H 0.000000 22 C 3.974896 0.000000 23 C 4.935932 1.388316 0.000000 24 H 5.914386 2.139238 1.084841 0.000000 25 H 4.452440 1.083539 2.138281 2.448217 0.000000 26 H 2.361450 3.381927 3.848731 4.933540 4.286647 27 H 4.549287 3.850099 3.376606 4.279922 4.933474 28 H 7.144851 4.063248 2.693879 2.491927 4.747274 29 H 6.604989 4.301893 3.057447 3.166709 5.112456 30 H 6.721132 4.553973 3.387838 3.711199 5.487251 26 27 28 29 30 26 H 0.000000 27 H 2.447982 0.000000 28 H 5.488008 3.714769 0.000000 29 H 5.111193 3.157773 1.761593 0.000000 30 H 4.747324 2.496476 1.767637 1.761291 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811709 0.041569 -0.005177 2 6 0 -4.304735 0.034250 0.014797 3 6 0 -3.594040 -1.069946 0.488885 4 6 0 -2.206028 -1.092298 0.479169 5 6 0 -1.469152 -0.002909 -0.000069 6 6 0 0.011373 -0.022542 -0.005759 7 6 0 0.718765 -1.195601 -0.311433 8 6 0 2.102005 -1.215590 -0.316980 9 6 0 2.836639 -0.063178 -0.016635 10 6 0 2.138486 1.108801 0.288584 11 6 0 0.751098 1.127974 0.293842 12 1 0 0.233757 2.041883 0.558940 13 1 0 2.674114 2.016788 0.534791 14 6 0 4.330432 -0.135906 -0.036092 15 8 0 4.898245 -1.176383 -0.310546 16 6 0 5.130686 1.109756 0.291764 17 1 0 4.897080 1.471713 1.296401 18 1 0 6.189941 0.869617 0.231325 19 1 0 4.901061 1.917070 -0.408590 20 1 0 2.643059 -2.120473 -0.562490 21 1 0 0.172639 -2.094188 -0.571667 22 6 0 -2.182214 1.106428 -0.469088 23 6 0 -3.570430 1.121532 -0.462093 24 1 0 -4.093035 1.993839 -0.840038 25 1 0 -1.645201 1.959553 -0.866392 26 1 0 -1.687265 -1.956396 0.876855 27 1 0 -4.135035 -1.924443 0.881309 28 1 0 -6.206874 1.054878 0.087182 29 1 0 -6.193501 -0.373735 -0.943396 30 1 0 -6.223767 -0.559088 0.807853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342566 0.2019743 0.1887652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4444462058 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000001 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459123295 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000004405 0.000005848 -0.000011713 2 6 -0.000004085 -0.000004523 0.000003850 3 6 0.000006684 -0.000004008 -0.000015699 4 6 -0.000022031 0.000000212 0.000044456 5 6 -0.000004914 -0.000004261 -0.000113212 6 6 0.000003110 0.000005046 0.000114302 7 6 -0.000020370 -0.000014919 -0.000058131 8 6 -0.000005092 -0.000001049 0.000038016 9 6 -0.000002642 0.000005022 0.000027222 10 6 0.000007738 0.000002424 0.000035587 11 6 0.000020589 0.000010006 -0.000051959 12 1 0.000000751 0.000005383 0.000005404 13 1 0.000007946 0.000009697 -0.000006024 14 6 0.000000649 -0.000001397 -0.000020988 15 8 0.000016369 -0.000001292 -0.000017943 16 6 -0.000032000 0.000011692 -0.000019748 17 1 0.000002883 0.000007686 0.000007189 18 1 0.000000562 -0.000001976 -0.000017743 19 1 0.000011019 -0.000018133 0.000009206 20 1 -0.000008433 -0.000010681 -0.000008482 21 1 -0.000001248 -0.000004317 0.000005238 22 6 0.000027331 0.000001809 0.000049230 23 6 -0.000004229 0.000007046 -0.000019223 24 1 0.000011976 -0.000003465 0.000009935 25 1 0.000001919 -0.000000180 -0.000005936 26 1 -0.000002746 0.000000892 -0.000005159 27 1 -0.000013034 0.000001080 0.000008526 28 1 0.000012473 0.000006154 0.000004577 29 1 -0.000001581 -0.000017104 0.000004300 30 1 -0.000014000 0.000007306 0.000004924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114302 RMS 0.000023307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060326 RMS 0.000011974 Search for a local minimum. Step number 23 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.11D-07 DEPred=-9.90D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.47D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00251 0.00562 0.00784 0.01956 Eigenvalues --- 0.02668 0.02682 0.02732 0.02739 0.02752 Eigenvalues --- 0.02774 0.02775 0.02786 0.02789 0.02810 Eigenvalues --- 0.02817 0.02820 0.02841 0.02850 0.02857 Eigenvalues --- 0.02866 0.02880 0.03650 0.07024 0.07092 Eigenvalues --- 0.07148 0.07184 0.14557 0.15364 0.15614 Eigenvalues --- 0.15984 0.15994 0.15996 0.15996 0.15998 Eigenvalues --- 0.16001 0.16004 0.16008 0.16025 0.16101 Eigenvalues --- 0.16595 0.21202 0.22001 0.22008 0.22279 Eigenvalues --- 0.23020 0.23627 0.24211 0.24918 0.24994 Eigenvalues --- 0.25003 0.25121 0.26149 0.30338 0.31397 Eigenvalues --- 0.32091 0.32163 0.32172 0.32193 0.32655 Eigenvalues --- 0.32826 0.33223 0.33257 0.33368 0.33715 Eigenvalues --- 0.33742 0.33763 0.33866 0.35519 0.37495 Eigenvalues --- 0.39631 0.49817 0.49837 0.50116 0.51232 Eigenvalues --- 0.54820 0.54971 0.55846 0.56425 0.56682 Eigenvalues --- 0.56818 0.57595 0.66066 0.97316 Eigenvalue 1 is 4.31D-05 Eigenvector: D4 D6 D3 D2 D5 1 -0.41582 -0.41043 -0.40952 -0.40736 -0.40414 D1 D8 D12 D7 D11 1 -0.40106 -0.00850 0.00810 -0.00754 0.00739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.46279728D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.30097 -2.00000 0.69903 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00157260 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84805 -0.00000 -0.00001 -0.00000 -0.00001 2.84804 R2 2.06273 -0.00001 -0.00000 0.00000 0.00000 2.06273 R3 2.06880 -0.00002 -0.00001 -0.00003 -0.00004 2.06876 R4 2.06283 -0.00002 -0.00006 -0.00000 -0.00006 2.06277 R5 2.63825 -0.00001 -0.00006 -0.00000 -0.00006 2.63819 R6 2.63805 -0.00001 0.00003 0.00000 0.00004 2.63809 R7 2.62337 0.00000 0.00002 0.00003 0.00004 2.62341 R8 2.05002 -0.00002 -0.00003 -0.00001 -0.00004 2.04998 R9 2.64523 -0.00004 -0.00012 -0.00001 -0.00013 2.64510 R10 2.04749 -0.00000 0.00000 -0.00001 -0.00001 2.04748 R11 2.79806 0.00004 0.00022 -0.00003 0.00019 2.79825 R12 2.64498 -0.00004 -0.00005 0.00000 -0.00005 2.64494 R13 2.65229 -0.00005 -0.00008 -0.00001 -0.00009 2.65220 R14 2.64605 -0.00004 -0.00007 -0.00001 -0.00008 2.64597 R15 2.61424 0.00001 -0.00004 0.00004 0.00000 2.61424 R16 2.04705 -0.00001 0.00000 -0.00001 -0.00001 2.04704 R17 2.64423 -0.00002 0.00000 -0.00002 -0.00001 2.64422 R18 2.04565 -0.00002 -0.00002 -0.00001 -0.00003 2.04562 R19 2.64164 -0.00003 0.00001 -0.00002 -0.00001 2.64162 R20 2.82644 -0.00006 -0.00024 0.00003 -0.00021 2.82623 R21 2.62205 0.00001 -0.00005 0.00004 -0.00001 2.62205 R22 2.04576 -0.00001 -0.00002 -0.00001 -0.00003 2.04573 R23 2.04680 -0.00001 0.00000 -0.00001 -0.00001 2.04679 R24 2.29921 0.00000 0.00005 -0.00002 0.00003 2.29924 R25 2.86565 0.00000 0.00001 -0.00000 0.00001 2.86565 R26 2.06567 -0.00001 0.00001 -0.00001 0.00000 2.06567 R27 2.05567 -0.00002 -0.00004 0.00000 -0.00004 2.05563 R28 2.06576 -0.00002 -0.00003 -0.00002 -0.00005 2.06570 R29 2.62354 0.00001 -0.00007 0.00002 -0.00005 2.62349 R30 2.04759 -0.00000 0.00000 -0.00001 -0.00001 2.04758 R31 2.05005 -0.00002 -0.00002 -0.00001 -0.00002 2.05003 A1 1.94483 0.00000 0.00002 -0.00001 0.00001 1.94484 A2 1.93716 0.00000 -0.00002 0.00001 -0.00000 1.93716 A3 1.94432 0.00000 0.00004 -0.00002 0.00002 1.94434 A4 1.87384 -0.00000 -0.00009 0.00001 -0.00009 1.87375 A5 1.88718 -0.00000 0.00001 -0.00002 -0.00001 1.88717 A6 1.87331 -0.00000 0.00004 0.00002 0.00007 1.87338 A7 2.11455 0.00000 0.00007 0.00001 0.00009 2.11463 A8 2.11489 0.00000 -0.00009 -0.00000 -0.00009 2.11480 A9 2.05358 -0.00000 0.00001 -0.00001 0.00000 2.05358 A10 2.11687 -0.00000 -0.00001 0.00000 -0.00000 2.11687 A11 2.08514 0.00000 -0.00004 0.00003 -0.00002 2.08513 A12 2.08113 -0.00000 0.00005 -0.00003 0.00002 2.08115 A13 2.11321 -0.00001 -0.00005 0.00001 -0.00004 2.11317 A14 2.08173 -0.00000 0.00002 -0.00003 -0.00001 2.08172 A15 2.08781 0.00001 0.00003 0.00002 0.00005 2.08786 A16 2.11456 -0.00001 -0.00005 0.00001 -0.00004 2.11452 A17 2.05258 0.00002 0.00009 -0.00001 0.00008 2.05266 A18 2.11604 -0.00001 -0.00004 0.00001 -0.00004 2.11600 A19 2.11283 -0.00001 -0.00005 0.00001 -0.00004 2.11279 A20 2.11358 -0.00001 -0.00005 0.00001 -0.00004 2.11354 A21 2.05678 0.00002 0.00010 -0.00001 0.00008 2.05686 A22 2.11402 -0.00001 -0.00004 0.00000 -0.00004 2.11398 A23 2.08465 0.00001 -0.00001 0.00004 0.00003 2.08467 A24 2.08420 0.00000 0.00005 -0.00004 0.00001 2.08422 A25 2.10853 -0.00000 -0.00002 0.00001 -0.00001 2.10852 A26 2.10918 0.00000 0.00009 -0.00005 0.00004 2.10922 A27 2.06543 0.00000 -0.00008 0.00004 -0.00003 2.06540 A28 2.06592 0.00000 0.00002 -0.00001 0.00001 2.06593 A29 2.07317 0.00000 0.00002 -0.00001 0.00002 2.07319 A30 2.14409 -0.00000 -0.00004 0.00001 -0.00003 2.14407 A31 2.10807 -0.00000 -0.00002 0.00001 -0.00001 2.10806 A32 2.10103 0.00000 -0.00007 0.00004 -0.00003 2.10100 A33 2.07404 0.00000 0.00009 -0.00004 0.00004 2.07409 A34 2.11305 -0.00001 -0.00004 0.00001 -0.00004 2.11301 A35 2.08672 0.00001 -0.00001 0.00004 0.00003 2.08674 A36 2.08309 0.00000 0.00005 -0.00004 0.00001 2.08310 A37 2.10669 -0.00002 -0.00004 0.00000 -0.00003 2.10666 A38 2.07636 -0.00002 0.00001 -0.00003 -0.00001 2.07634 A39 2.10014 0.00003 0.00002 0.00003 0.00005 2.10018 A40 1.93684 -0.00000 -0.00004 -0.00007 -0.00011 1.93673 A41 1.89707 -0.00001 -0.00007 0.00001 -0.00006 1.89701 A42 1.93615 0.00002 0.00019 0.00006 0.00025 1.93641 A43 1.90949 -0.00000 -0.00009 -0.00003 -0.00012 1.90938 A44 1.87485 -0.00001 -0.00002 0.00001 -0.00002 1.87483 A45 1.90920 -0.00000 0.00003 0.00002 0.00005 1.90925 A46 2.11338 -0.00001 -0.00004 0.00001 -0.00003 2.11335 A47 2.08796 0.00001 0.00002 0.00002 0.00004 2.08800 A48 2.08157 -0.00000 0.00002 -0.00003 -0.00001 2.08157 A49 2.11673 -0.00000 -0.00001 -0.00000 -0.00001 2.11672 A50 2.08505 0.00000 -0.00003 0.00003 -0.00000 2.08505 A51 2.08139 -0.00000 0.00004 -0.00003 0.00001 2.08140 D1 2.64597 -0.00000 -0.00505 -0.00044 -0.00549 2.64048 D2 -0.51578 -0.00000 -0.00521 -0.00033 -0.00554 -0.52132 D3 -1.54975 -0.00000 -0.00517 -0.00043 -0.00560 -1.55535 D4 1.57168 -0.00000 -0.00533 -0.00032 -0.00565 1.56604 D5 0.53670 0.00000 -0.00510 -0.00040 -0.00550 0.53120 D6 -2.62505 -0.00000 -0.00526 -0.00029 -0.00555 -2.63060 D7 3.11464 -0.00000 -0.00017 0.00012 -0.00005 3.11459 D8 -0.03685 0.00000 -0.00016 0.00013 -0.00003 -0.03687 D9 -0.00748 0.00000 -0.00001 0.00001 0.00000 -0.00748 D10 3.12422 0.00000 -0.00000 0.00002 0.00002 3.12424 D11 -3.11918 0.00000 0.00020 -0.00013 0.00007 -3.11910 D12 0.01642 0.00000 0.00027 -0.00013 0.00015 0.01657 D13 0.00294 0.00000 0.00004 -0.00002 0.00002 0.00297 D14 3.13854 0.00000 0.00012 -0.00002 0.00010 3.13864 D15 0.00665 -0.00000 -0.00002 -0.00001 -0.00003 0.00663 D16 3.11624 0.00000 -0.00000 0.00001 0.00001 3.11626 D17 -3.12506 -0.00000 -0.00003 -0.00002 -0.00005 -3.12511 D18 -0.01548 0.00000 -0.00001 0.00000 -0.00001 -0.01548 D19 3.13689 0.00000 -0.00002 0.00003 0.00001 3.13690 D20 -0.00103 0.00000 0.00003 0.00000 0.00003 -0.00100 D21 0.02741 -0.00000 -0.00004 0.00001 -0.00003 0.02738 D22 -3.11051 -0.00000 0.00001 -0.00002 -0.00001 -3.11052 D23 0.66372 -0.00000 0.00026 -0.00044 -0.00018 0.66355 D24 -2.47758 -0.00000 0.00028 -0.00044 -0.00016 -2.47774 D25 -2.48167 -0.00000 0.00021 -0.00041 -0.00020 -2.48187 D26 0.66021 -0.00000 0.00023 -0.00041 -0.00018 0.66003 D27 -0.00349 0.00000 0.00000 -0.00001 -0.00001 -0.00349 D28 -3.11963 -0.00000 -0.00003 0.00002 -0.00002 -3.11965 D29 -3.14141 0.00000 0.00005 -0.00004 0.00001 -3.14139 D30 0.02563 -0.00000 0.00002 -0.00001 0.00001 0.02564 D31 -3.14143 0.00000 0.00006 0.00000 0.00006 -3.14137 D32 0.02719 -0.00000 0.00003 -0.00000 0.00002 0.02722 D33 -0.00012 0.00000 0.00004 0.00000 0.00005 -0.00007 D34 -3.11468 -0.00000 0.00001 -0.00000 0.00000 -3.11468 D35 3.14137 0.00000 0.00001 0.00000 0.00001 3.14138 D36 0.02741 -0.00000 -0.00003 -0.00000 -0.00004 0.02738 D37 0.00006 0.00000 0.00003 0.00000 0.00003 0.00008 D38 -3.11390 -0.00000 -0.00001 -0.00000 -0.00002 -3.11392 D39 0.00032 -0.00000 -0.00007 -0.00001 -0.00008 0.00024 D40 -3.13147 -0.00000 -0.00012 -0.00001 -0.00012 -3.13160 D41 3.11489 0.00000 -0.00004 0.00000 -0.00004 3.11485 D42 -0.01691 -0.00000 -0.00008 0.00000 -0.00008 -0.01699 D43 -0.00045 0.00000 0.00003 0.00001 0.00004 -0.00042 D44 -3.14150 -0.00000 -0.00001 -0.00003 -0.00004 -3.14153 D45 3.13159 0.00000 0.00007 0.00001 0.00008 3.13167 D46 -0.00946 0.00000 0.00004 -0.00003 0.00001 -0.00945 D47 0.00039 0.00000 0.00004 -0.00000 0.00004 0.00043 D48 3.13167 0.00000 0.00004 -0.00001 0.00003 3.13171 D49 3.14141 0.00000 0.00008 0.00004 0.00012 3.14153 D50 -0.01049 0.00000 0.00008 0.00003 0.00011 -0.01038 D51 0.00267 -0.00000 -0.00062 -0.00008 -0.00070 0.00197 D52 -3.13925 0.00000 -0.00054 -0.00004 -0.00057 -3.13982 D53 -3.13835 -0.00000 -0.00065 -0.00012 -0.00077 -3.13913 D54 0.00292 0.00000 -0.00057 -0.00008 -0.00065 0.00226 D55 -0.00020 -0.00000 -0.00007 -0.00000 -0.00007 -0.00027 D56 3.11382 0.00000 -0.00003 0.00000 -0.00002 3.11379 D57 -3.13164 -0.00000 -0.00007 0.00000 -0.00007 -3.13171 D58 -0.01763 0.00000 -0.00003 0.00001 -0.00002 -0.01765 D59 1.03817 0.00001 0.00095 0.00049 0.00144 1.03961 D60 3.13876 -0.00000 0.00077 0.00042 0.00119 3.13995 D61 -1.04462 0.00000 0.00088 0.00049 0.00137 -1.04325 D62 -2.10374 0.00001 0.00103 0.00053 0.00156 -2.10218 D63 -0.00315 -0.00000 0.00085 0.00046 0.00131 -0.00184 D64 2.09665 0.00001 0.00096 0.00053 0.00149 2.09814 D65 0.00253 -0.00000 -0.00004 0.00002 -0.00002 0.00251 D66 -3.13308 -0.00000 -0.00011 0.00001 -0.00010 -3.13317 D67 3.11877 0.00000 -0.00001 -0.00001 -0.00001 3.11876 D68 -0.01684 -0.00000 -0.00008 -0.00001 -0.00009 -0.01692 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010937 0.001800 NO RMS Displacement 0.001573 0.001200 NO Predicted change in Energy=-4.021369D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021637 -0.028422 -0.133016 2 6 0 0.012605 -0.017465 1.374036 3 6 0 1.202532 -0.042234 2.103740 4 6 0 1.198345 -0.000211 3.491346 5 6 0 -0.002038 0.060668 4.208710 6 6 0 -0.008707 0.099616 5.688950 7 6 0 0.960620 0.825411 6.398456 8 6 0 0.955886 0.862556 7.781345 9 6 0 -0.018457 0.175061 8.513419 10 6 0 -0.987124 -0.549716 7.813082 11 6 0 -0.981611 -0.586433 6.426052 12 1 0 -1.727481 -1.176352 5.907585 13 1 0 -1.750644 -1.101022 8.346956 14 6 0 0.019111 0.246326 10.006826 15 8 0 0.879112 0.891454 10.576542 16 6 0 -1.033476 -0.499085 10.804330 17 1 0 -0.999529 -1.570689 10.591276 18 1 0 -0.848960 -0.335319 11.863778 19 1 0 -2.037081 -0.146900 10.552021 20 1 0 1.700182 1.431280 8.323904 21 1 0 1.710408 1.386215 5.853718 22 6 0 -1.194895 0.078796 3.476756 23 6 0 -1.184968 0.041926 2.088991 24 1 0 -2.126862 0.065275 1.551272 25 1 0 -2.142381 0.146218 3.998072 26 1 0 2.139882 -0.045085 4.025592 27 1 0 2.149552 -0.104653 1.578334 28 1 0 -0.879111 -0.496884 -0.533862 29 1 0 0.065496 0.989948 -0.532335 30 1 0 0.887021 -0.567982 -0.522258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507119 0.000000 3 C 2.529384 1.396069 0.000000 4 C 3.810701 2.426784 1.388249 0.000000 5 C 4.342704 2.835788 2.427442 1.399727 0.000000 6 C 5.823453 4.316555 3.786945 2.509263 1.480768 7 C 6.653635 5.182082 4.388157 3.031411 2.511281 8 C 8.018963 6.535887 5.754535 4.382607 3.784754 9 C 8.648922 7.142046 6.528554 5.170352 4.306260 10 C 8.026819 6.537894 6.135855 4.873974 3.786088 11 C 6.658773 5.180256 4.873296 3.702480 2.508966 12 H 6.392654 4.992393 4.933603 3.972653 2.719109 13 H 8.729340 7.273565 6.987133 5.786645 4.640283 14 C 10.143564 8.636822 7.996407 6.625923 5.801127 15 O 10.783138 9.287792 8.530225 7.148214 6.481968 16 C 10.998197 9.500352 8.994927 7.662221 6.699209 17 H 10.882638 9.401831 8.900759 7.596449 6.662842 18 H 12.032257 10.529863 9.977618 8.625623 7.711949 19 H 10.882204 9.404965 9.048729 7.768051 6.664989 20 H 8.744583 7.297084 6.411657 5.065039 4.659501 21 H 6.379196 4.992034 4.044842 2.786609 2.719485 22 C 3.810761 2.426675 2.765407 2.394588 1.399640 23 C 2.529459 1.396018 2.389028 2.765602 2.427526 24 H 2.731603 2.148389 3.376632 3.850348 3.402480 25 H 4.666837 3.399459 3.848695 3.382110 2.152384 26 H 4.667040 3.399532 2.138258 1.083478 2.152333 27 H 2.731767 2.148460 1.084801 2.139000 3.402285 28 H 1.091551 2.159879 3.390707 4.556843 4.855112 29 H 1.094740 2.156834 3.050762 4.295786 4.831732 30 H 1.091570 2.159538 2.696632 4.065502 4.854656 6 7 8 9 10 6 C 0.000000 7 C 1.403486 0.000000 8 C 2.427063 1.383395 0.000000 9 C 2.825493 2.419631 1.399259 0.000000 10 C 2.427111 2.772336 2.402251 1.397888 0.000000 11 C 1.400187 2.401318 2.773136 2.421702 1.387526 12 H 2.151762 3.387314 3.855980 3.396682 2.138157 13 H 3.397186 3.854705 3.391292 2.157909 1.082554 14 C 4.320457 3.773873 2.491998 1.495579 2.541398 15 O 5.030286 4.179402 2.796400 2.361213 3.632701 16 C 5.251258 5.014223 3.866532 2.594805 2.992036 17 H 5.272992 5.211834 4.200005 2.885764 2.959882 18 H 6.246895 5.872956 4.621540 3.489288 4.058719 19 H 5.274896 5.213799 4.201607 2.886936 2.960821 20 H 3.411248 2.149739 1.082494 2.137223 3.377410 21 H 2.153565 1.083246 2.135244 3.395567 3.855336 22 C 2.510234 3.706752 4.875410 5.173127 4.386561 23 C 3.787693 4.877385 6.136740 6.530830 5.757985 24 H 4.648455 5.797029 6.996627 7.275226 6.394331 25 H 2.722831 3.981428 4.942222 4.990014 4.046386 26 H 2.721054 2.789070 4.041206 4.984725 4.937398 27 H 4.647254 5.050956 6.390436 7.271444 6.993489 28 H 6.311641 7.293156 8.623106 9.112932 8.347810 29 H 6.285109 6.990293 8.362195 9.082773 8.551290 30 H 6.310873 7.059975 8.426209 9.111282 8.543456 11 12 13 14 15 11 C 0.000000 12 H 1.083113 0.000000 13 H 2.132155 2.440643 0.000000 14 C 3.810102 4.677432 2.775347 0.000000 15 O 4.782573 5.733176 3.982039 1.216704 0.000000 16 C 4.379457 4.991838 2.629705 1.516439 2.375601 17 H 4.279973 4.756298 2.412827 2.163504 3.097040 18 H 5.445137 6.079093 3.710441 2.130757 2.479553 19 H 4.281451 4.767222 2.419650 2.163282 3.095636 20 H 3.855518 4.938341 4.280337 2.657507 2.457630 21 H 3.386130 4.288209 4.937759 4.626893 4.820882 22 C 3.030902 2.787109 5.041793 6.644072 7.441026 23 C 4.387059 4.044772 6.386583 8.011473 8.776140 24 H 5.049733 4.547373 6.905295 8.725501 9.548504 25 H 2.789131 2.359571 4.541129 6.386485 7.277435 26 H 3.974794 4.447265 5.909770 6.352776 6.736586 27 H 5.791085 5.909513 7.875184 8.700658 9.141881 28 H 6.961245 6.532508 8.943908 10.604965 11.334016 29 H 7.211142 7.027105 9.301201 10.565465 11.139067 30 H 7.195216 6.967684 9.268461 10.596130 11.194345 16 17 18 19 20 16 C 0.000000 17 H 1.093106 0.000000 18 H 1.087794 1.779908 0.000000 19 H 1.093123 1.762166 1.779843 0.000000 20 H 4.165538 4.630467 4.706347 4.628422 0.000000 21 H 5.965887 6.207374 6.755358 6.202271 2.470618 22 C 7.352098 7.305844 8.404362 7.128786 5.805646 23 C 8.733429 8.655851 9.787833 8.507915 7.009175 24 H 9.334510 9.255750 10.399100 9.003696 7.898150 25 H 6.926127 6.908271 7.985872 6.561345 5.927014 26 H 7.498508 7.435831 8.393723 7.749301 4.566014 27 H 9.767612 9.659145 10.716093 9.902360 6.932802 28 H 11.339244 11.177489 12.398730 11.151690 9.424998 29 H 11.486729 11.464112 12.500248 11.339145 9.016648 30 H 11.488457 11.317028 12.509263 11.461559 9.105650 21 22 23 24 25 21 H 0.000000 22 C 3.974931 0.000000 23 C 4.935938 1.388290 0.000000 24 H 5.914437 2.139213 1.084828 0.000000 25 H 4.452528 1.083535 2.138249 2.448187 0.000000 26 H 2.361168 3.381908 3.848716 4.933512 4.286623 27 H 4.549115 3.850063 3.376578 4.279874 4.933433 28 H 7.145129 4.064011 2.695037 2.494131 4.748459 29 H 6.606394 4.300186 3.055120 3.162732 5.109911 30 H 6.719370 4.554647 3.388768 3.712686 5.488237 26 27 28 29 30 26 H 0.000000 27 H 2.448001 0.000000 28 H 5.486990 3.713222 0.000000 29 H 5.113616 3.161703 1.761521 0.000000 30 H 4.746158 2.494222 1.767601 1.761293 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811645 0.041612 -0.005206 2 6 0 -4.304677 0.034203 0.014859 3 6 0 -3.593982 -1.070091 0.488626 4 6 0 -2.205947 -1.092423 0.478887 5 6 0 -1.469172 -0.002933 -0.000080 6 6 0 0.011455 -0.022557 -0.005800 7 6 0 0.718773 -1.195577 -0.311575 8 6 0 2.102012 -1.215581 -0.317079 9 6 0 2.836634 -0.063185 -0.016678 10 6 0 2.138491 1.108777 0.288594 11 6 0 0.751106 1.127932 0.293892 12 1 0 0.233754 2.041809 0.559050 13 1 0 2.674148 2.016727 0.534806 14 6 0 4.330319 -0.135897 -0.036030 15 8 0 4.898131 -1.176585 -0.309759 16 6 0 5.130525 1.109978 0.291160 17 1 0 4.897860 1.471570 1.296147 18 1 0 6.189757 0.870086 0.229708 19 1 0 4.900066 1.917471 -0.408669 20 1 0 2.643096 -2.120438 -0.562549 21 1 0 0.172636 -2.094130 -0.571882 22 6 0 -2.182191 1.106532 -0.468785 23 6 0 -3.570381 1.121641 -0.461750 24 1 0 -4.092998 1.994071 -0.839357 25 1 0 -1.645194 1.959765 -0.865870 26 1 0 -1.687181 -1.956629 0.876320 27 1 0 -4.134970 -1.924684 0.880792 28 1 0 -6.206850 1.054358 0.092983 29 1 0 -6.193335 -0.368155 -0.945876 30 1 0 -6.223772 -0.563732 0.804260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342584 0.2019834 0.1887692 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4564912914 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000079 -0.000001 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459123343 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000001841 0.000002322 -0.000005878 2 6 -0.000002775 -0.000002558 0.000002180 3 6 0.000002482 -0.000002196 -0.000015797 4 6 -0.000003305 0.000000260 0.000020112 5 6 -0.000002173 -0.000001873 -0.000013750 6 6 0.000000283 0.000000468 0.000017355 7 6 -0.000004003 -0.000003293 -0.000031867 8 6 -0.000003700 -0.000004671 0.000030574 9 6 -0.000006933 -0.000000398 -0.000013642 10 6 0.000006850 0.000006377 0.000030705 11 6 0.000005133 0.000001435 -0.000031521 12 1 -0.000000661 0.000002963 0.000003998 13 1 0.000001061 0.000001842 -0.000005399 14 6 0.000012037 0.000006412 0.000013708 15 8 -0.000003279 -0.000008726 -0.000008326 16 6 -0.000015578 0.000009529 -0.000006882 17 1 0.000004563 0.000002537 0.000001364 18 1 0.000000255 -0.000000755 -0.000001933 19 1 0.000005467 -0.000007093 0.000002721 20 1 -0.000000784 -0.000001817 -0.000006472 21 1 0.000000544 -0.000002749 0.000004260 22 6 0.000005657 0.000002458 0.000023412 23 6 -0.000000783 0.000001419 -0.000018252 24 1 0.000002216 0.000001182 0.000005139 25 1 0.000001213 -0.000000615 -0.000002812 26 1 -0.000001620 -0.000000294 -0.000002708 27 1 -0.000002559 -0.000000354 0.000004478 28 1 0.000003002 0.000001748 0.000002301 29 1 -0.000000294 -0.000004931 0.000000604 30 1 -0.000004156 0.000001371 0.000002331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031867 RMS 0.000009290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018427 RMS 0.000004098 Search for a local minimum. Step number 24 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.81D-08 DEPred=-4.02D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.41D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00004 0.00195 0.00505 0.00779 0.01961 Eigenvalues --- 0.02677 0.02681 0.02732 0.02740 0.02755 Eigenvalues --- 0.02772 0.02774 0.02781 0.02792 0.02802 Eigenvalues --- 0.02818 0.02826 0.02844 0.02849 0.02857 Eigenvalues --- 0.02858 0.02900 0.03614 0.06918 0.07058 Eigenvalues --- 0.07127 0.07149 0.15044 0.15344 0.15564 Eigenvalues --- 0.15986 0.15994 0.15996 0.15996 0.15998 Eigenvalues --- 0.16001 0.16004 0.16009 0.16021 0.16047 Eigenvalues --- 0.16781 0.20747 0.22002 0.22007 0.22547 Eigenvalues --- 0.23017 0.23778 0.24293 0.24918 0.24997 Eigenvalues --- 0.25003 0.25079 0.26092 0.30320 0.31405 Eigenvalues --- 0.32037 0.32138 0.32172 0.32175 0.32627 Eigenvalues --- 0.32841 0.33225 0.33257 0.33382 0.33715 Eigenvalues --- 0.33743 0.33766 0.33874 0.35127 0.37103 Eigenvalues --- 0.42905 0.49818 0.49838 0.50111 0.50484 Eigenvalues --- 0.53533 0.54823 0.54975 0.56023 0.56459 Eigenvalues --- 0.56737 0.56819 0.66349 0.98046 Eigenvalue 1 is 4.11D-05 Eigenvector: D4 D6 D3 D2 D5 1 -0.41595 -0.41046 -0.40954 -0.40753 -0.40405 D1 D8 D12 D7 D11 1 -0.40111 -0.00838 0.00815 -0.00750 0.00736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.05202666D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81150 -1.03699 0.22549 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091436 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84804 0.00000 -0.00001 0.00001 0.00000 2.84805 R2 2.06273 -0.00000 -0.00000 0.00001 0.00000 2.06273 R3 2.06876 -0.00000 -0.00003 0.00002 -0.00001 2.06874 R4 2.06277 -0.00000 -0.00004 0.00001 -0.00003 2.06273 R5 2.63819 0.00000 -0.00003 0.00000 -0.00003 2.63816 R6 2.63809 -0.00000 0.00002 0.00000 0.00002 2.63812 R7 2.62341 0.00001 0.00004 0.00001 0.00005 2.62346 R8 2.04998 -0.00000 -0.00003 0.00001 -0.00002 2.04996 R9 2.64510 -0.00001 -0.00008 0.00003 -0.00006 2.64504 R10 2.04748 -0.00000 -0.00001 0.00000 -0.00001 2.04747 R11 2.79825 -0.00000 0.00010 -0.00005 0.00005 2.79830 R12 2.64494 -0.00001 -0.00004 0.00003 -0.00001 2.64493 R13 2.65220 -0.00001 -0.00006 0.00002 -0.00004 2.65217 R14 2.64597 -0.00001 -0.00006 0.00002 -0.00003 2.64594 R15 2.61424 0.00002 0.00002 0.00001 0.00003 2.61427 R16 2.04704 -0.00000 -0.00001 0.00000 -0.00001 2.04703 R17 2.64422 -0.00001 -0.00002 0.00000 -0.00002 2.64420 R18 2.04562 -0.00000 -0.00003 0.00001 -0.00002 2.04560 R19 2.64162 -0.00001 -0.00002 -0.00000 -0.00002 2.64160 R20 2.82623 0.00000 -0.00011 0.00008 -0.00003 2.82620 R21 2.62205 0.00002 0.00001 0.00002 0.00003 2.62208 R22 2.04573 -0.00000 -0.00002 0.00001 -0.00001 2.04572 R23 2.04679 -0.00000 -0.00001 0.00000 -0.00001 2.04678 R24 2.29924 -0.00001 0.00001 -0.00002 -0.00001 2.29923 R25 2.86565 -0.00000 0.00000 -0.00000 0.00000 2.86566 R26 2.06567 -0.00000 -0.00001 0.00001 0.00000 2.06567 R27 2.05563 -0.00000 -0.00003 0.00002 -0.00001 2.05562 R28 2.06570 -0.00001 -0.00004 0.00001 -0.00004 2.06567 R29 2.62349 0.00001 -0.00002 0.00001 -0.00001 2.62348 R30 2.04758 -0.00000 -0.00001 0.00000 -0.00001 2.04758 R31 2.05003 -0.00000 -0.00002 0.00001 -0.00001 2.05002 A1 1.94484 -0.00000 0.00000 -0.00001 -0.00001 1.94483 A2 1.93716 0.00000 0.00000 0.00001 0.00001 1.93717 A3 1.94434 -0.00000 0.00001 -0.00001 -0.00000 1.94434 A4 1.87375 -0.00000 -0.00005 0.00000 -0.00005 1.87371 A5 1.88717 0.00000 -0.00001 0.00001 -0.00000 1.88717 A6 1.87338 0.00000 0.00004 0.00000 0.00005 1.87342 A7 2.11463 -0.00000 0.00005 -0.00000 0.00005 2.11469 A8 2.11480 0.00000 -0.00005 0.00000 -0.00005 2.11475 A9 2.05358 -0.00000 -0.00000 -0.00000 -0.00000 2.05358 A10 2.11687 -0.00000 -0.00000 0.00000 0.00000 2.11687 A11 2.08513 0.00000 0.00000 0.00001 0.00001 2.08514 A12 2.08115 -0.00000 -0.00000 -0.00001 -0.00001 2.08114 A13 2.11317 -0.00000 -0.00002 0.00001 -0.00001 2.11316 A14 2.08172 -0.00000 -0.00002 -0.00000 -0.00002 2.08169 A15 2.08786 0.00000 0.00004 -0.00001 0.00003 2.08789 A16 2.11452 -0.00000 -0.00002 0.00002 -0.00001 2.11451 A17 2.05266 0.00000 0.00004 -0.00002 0.00002 2.05268 A18 2.11600 -0.00000 -0.00002 0.00001 -0.00001 2.11599 A19 2.11279 -0.00000 -0.00002 0.00001 -0.00001 2.11278 A20 2.11354 -0.00000 -0.00002 0.00001 -0.00001 2.11353 A21 2.05686 0.00000 0.00005 -0.00002 0.00002 2.05688 A22 2.11398 -0.00000 -0.00002 0.00001 -0.00001 2.11397 A23 2.08467 0.00000 0.00003 0.00000 0.00004 2.08471 A24 2.08422 -0.00000 -0.00001 -0.00001 -0.00002 2.08419 A25 2.10852 0.00000 -0.00000 0.00000 -0.00000 2.10852 A26 2.10922 -0.00000 0.00000 -0.00003 -0.00002 2.10920 A27 2.06540 0.00000 0.00000 0.00002 0.00002 2.06543 A28 2.06593 0.00000 0.00001 -0.00000 0.00000 2.06593 A29 2.07319 -0.00000 0.00001 -0.00001 -0.00000 2.07319 A30 2.14407 0.00000 -0.00001 0.00001 -0.00000 2.14407 A31 2.10806 0.00000 -0.00000 0.00000 -0.00000 2.10806 A32 2.10100 0.00000 -0.00000 0.00002 0.00002 2.10102 A33 2.07409 -0.00000 0.00001 -0.00003 -0.00002 2.07407 A34 2.11301 -0.00000 -0.00002 0.00001 -0.00001 2.11300 A35 2.08674 0.00000 0.00003 0.00000 0.00004 2.08678 A36 2.08310 -0.00000 -0.00001 -0.00001 -0.00002 2.08308 A37 2.10666 -0.00000 -0.00002 0.00002 -0.00001 2.10666 A38 2.07634 -0.00001 -0.00003 0.00000 -0.00002 2.07632 A39 2.10018 0.00001 0.00005 -0.00002 0.00003 2.10021 A40 1.93673 -0.00001 -0.00009 -0.00003 -0.00012 1.93661 A41 1.89701 -0.00000 -0.00004 0.00003 -0.00001 1.89700 A42 1.93641 0.00001 0.00018 -0.00002 0.00015 1.93656 A43 1.90938 -0.00000 -0.00007 0.00001 -0.00006 1.90931 A44 1.87483 -0.00000 -0.00001 0.00001 0.00000 1.87483 A45 1.90925 -0.00000 0.00003 0.00001 0.00004 1.90929 A46 2.11335 -0.00000 -0.00002 0.00001 -0.00001 2.11334 A47 2.08800 0.00000 0.00004 -0.00001 0.00003 2.08802 A48 2.08157 -0.00000 -0.00002 0.00000 -0.00002 2.08155 A49 2.11672 -0.00000 -0.00001 0.00000 -0.00000 2.11672 A50 2.08505 0.00000 0.00001 0.00001 0.00002 2.08507 A51 2.08140 -0.00000 -0.00001 -0.00001 -0.00002 2.08138 D1 2.64048 -0.00000 -0.00319 -0.00000 -0.00319 2.63729 D2 -0.52132 -0.00000 -0.00321 -0.00001 -0.00322 -0.52454 D3 -1.55535 -0.00000 -0.00325 0.00000 -0.00325 -1.55860 D4 1.56604 -0.00000 -0.00327 -0.00001 -0.00327 1.56276 D5 0.53120 0.00000 -0.00319 0.00000 -0.00318 0.52802 D6 -2.63060 0.00000 -0.00320 -0.00000 -0.00321 -2.63381 D7 3.11459 0.00000 -0.00002 0.00000 -0.00001 3.11458 D8 -0.03687 0.00000 0.00000 -0.00000 -0.00000 -0.03687 D9 -0.00748 0.00000 0.00000 0.00001 0.00001 -0.00746 D10 3.12424 0.00000 0.00002 0.00001 0.00003 3.12426 D11 -3.11910 -0.00000 0.00003 -0.00001 0.00001 -3.11909 D12 0.01657 0.00000 0.00008 -0.00004 0.00004 0.01660 D13 0.00297 -0.00000 0.00001 -0.00002 -0.00001 0.00295 D14 3.13864 -0.00000 0.00006 -0.00005 0.00001 3.13865 D15 0.00663 0.00000 -0.00002 0.00001 -0.00000 0.00662 D16 3.11626 0.00000 0.00001 -0.00001 0.00000 3.11626 D17 -3.12511 -0.00000 -0.00003 0.00002 -0.00001 -3.12513 D18 -0.01548 0.00000 -0.00000 -0.00001 -0.00001 -0.01549 D19 3.13690 -0.00000 0.00001 -0.00002 -0.00000 3.13690 D20 -0.00100 -0.00000 0.00002 -0.00003 -0.00001 -0.00101 D21 0.02738 -0.00000 -0.00001 0.00001 -0.00001 0.02737 D22 -3.11052 -0.00000 -0.00001 -0.00000 -0.00001 -3.11053 D23 0.66355 -0.00000 -0.00027 0.00006 -0.00021 0.66334 D24 -2.47774 -0.00000 -0.00026 0.00005 -0.00021 -2.47795 D25 -2.48187 -0.00000 -0.00027 0.00007 -0.00020 -2.48208 D26 0.66003 -0.00000 -0.00026 0.00006 -0.00020 0.65983 D27 -0.00349 0.00000 -0.00001 0.00002 0.00001 -0.00348 D28 -3.11965 -0.00000 -0.00001 0.00000 -0.00001 -3.11966 D29 -3.14139 -0.00000 -0.00000 0.00001 0.00001 -3.14139 D30 0.02564 -0.00000 -0.00001 -0.00001 -0.00001 0.02562 D31 -3.14137 -0.00000 0.00003 -0.00002 0.00002 -3.14135 D32 0.02722 -0.00000 -0.00000 -0.00001 -0.00001 0.02721 D33 -0.00007 -0.00000 0.00002 -0.00001 0.00001 -0.00006 D34 -3.11468 -0.00000 -0.00001 -0.00000 -0.00001 -3.11469 D35 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D36 0.02738 -0.00000 -0.00003 0.00001 -0.00002 0.02735 D37 0.00008 -0.00000 0.00001 -0.00000 0.00001 0.00009 D38 -3.11392 -0.00000 -0.00002 0.00000 -0.00002 -3.11394 D39 0.00024 -0.00000 -0.00004 0.00001 -0.00002 0.00022 D40 -3.13160 -0.00000 -0.00006 0.00003 -0.00003 -3.13163 D41 3.11485 0.00000 -0.00000 0.00001 0.00000 3.11486 D42 -0.01699 0.00000 -0.00003 0.00002 -0.00001 -0.01700 D43 -0.00042 0.00000 0.00002 -0.00000 0.00002 -0.00040 D44 -3.14153 -0.00000 -0.00003 -0.00001 -0.00004 -3.14158 D45 3.13167 0.00000 0.00004 -0.00002 0.00002 3.13169 D46 -0.00945 -0.00000 -0.00000 -0.00003 -0.00003 -0.00949 D47 0.00043 -0.00000 0.00001 -0.00001 0.00000 0.00043 D48 3.13171 -0.00000 0.00002 -0.00002 -0.00000 3.13170 D49 3.14153 0.00000 0.00006 0.00000 0.00006 3.14159 D50 -0.01038 0.00000 0.00007 -0.00001 0.00006 -0.01032 D51 0.00197 0.00000 -0.00018 0.00004 -0.00014 0.00183 D52 -3.13982 0.00000 -0.00007 0.00004 -0.00003 -3.13986 D53 -3.13913 -0.00000 -0.00023 0.00003 -0.00020 -3.13933 D54 0.00226 0.00000 -0.00012 0.00003 -0.00009 0.00217 D55 -0.00027 0.00000 -0.00003 0.00001 -0.00001 -0.00028 D56 3.11379 0.00000 0.00001 0.00001 0.00001 3.11380 D57 -3.13171 -0.00000 -0.00003 0.00003 -0.00001 -3.13171 D58 -0.01765 0.00000 -0.00000 0.00002 0.00002 -0.01763 D59 1.03961 0.00000 0.00093 0.00001 0.00094 1.04055 D60 3.13995 -0.00000 0.00076 0.00002 0.00078 3.14073 D61 -1.04325 0.00000 0.00088 0.00004 0.00092 -1.04233 D62 -2.10218 0.00000 0.00104 0.00001 0.00105 -2.10113 D63 -0.00184 -0.00000 0.00087 0.00002 0.00089 -0.00095 D64 2.09814 0.00000 0.00099 0.00004 0.00103 2.09917 D65 0.00251 0.00000 -0.00001 0.00001 0.00000 0.00251 D66 -3.13317 -0.00000 -0.00006 0.00004 -0.00002 -3.13320 D67 3.11876 0.00000 -0.00000 0.00002 0.00002 3.11878 D68 -0.01692 0.00000 -0.00005 0.00005 -0.00000 -0.01693 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006292 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-1.055410D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021586 -0.028387 -0.133014 2 6 0 0.012630 -0.017455 1.374041 3 6 0 1.202542 -0.042303 2.103737 4 6 0 1.198356 -0.000286 3.491367 5 6 0 -0.002003 0.060667 4.208705 6 6 0 -0.008673 0.099604 5.688972 7 6 0 0.960845 0.825116 6.398468 8 6 0 0.956121 0.862235 7.781373 9 6 0 -0.018416 0.175014 8.513428 10 6 0 -0.987277 -0.549474 7.813084 11 6 0 -0.981763 -0.586181 6.426038 12 1 0 -1.727812 -1.175877 5.907586 13 1 0 -1.750959 -1.100574 8.346926 14 6 0 0.019207 0.246191 10.006821 15 8 0 0.879513 0.890898 10.576545 16 6 0 -1.033638 -0.498904 10.804280 17 1 0 -0.999336 -1.570611 10.591788 18 1 0 -0.849529 -0.334615 11.863713 19 1 0 -2.037226 -0.147115 10.551430 20 1 0 1.700594 1.430725 8.323918 21 1 0 1.710804 1.385716 5.853766 22 6 0 -1.194862 0.078890 3.476767 23 6 0 -1.184946 0.042025 2.089005 24 1 0 -2.126847 0.065426 1.551312 25 1 0 -2.142349 0.146363 3.998069 26 1 0 2.139899 -0.045221 4.025589 27 1 0 2.149556 -0.104767 1.578347 28 1 0 -0.877724 -0.499674 -0.533784 29 1 0 0.062166 0.990104 -0.532349 30 1 0 0.888609 -0.565234 -0.522310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507121 0.000000 3 C 2.529407 1.396053 0.000000 4 C 3.810737 2.426791 1.388273 0.000000 5 C 4.342696 2.835778 2.427431 1.399697 0.000000 6 C 5.823471 4.316572 3.786963 2.509256 1.480795 7 C 6.653640 5.182075 4.388115 3.031326 2.511279 8 C 8.018983 6.535896 5.754517 4.382553 3.784769 9 C 8.648926 7.142049 6.528561 5.170335 4.306273 10 C 8.026818 6.537901 6.135893 4.873996 3.786105 11 C 6.658754 5.180246 4.873324 3.702498 2.508966 12 H 6.392649 4.992405 4.933683 3.972730 2.719127 13 H 8.729312 7.273550 6.987168 5.786670 4.640281 14 C 10.143552 8.636808 7.996390 6.625880 5.801122 15 O 10.783124 9.287770 8.530164 7.148120 6.481955 16 C 10.998149 9.500310 8.994912 7.662187 6.699179 17 H 10.883111 9.402299 8.901180 7.596825 6.663294 18 H 12.032209 10.529821 9.977654 8.625647 7.711919 19 H 10.881642 9.404424 9.048238 7.767563 6.664493 20 H 8.744585 7.297071 6.411593 5.064937 4.659493 21 H 6.379238 4.992056 4.044785 2.786491 2.719502 22 C 3.810744 2.426681 2.765402 2.394572 1.399634 23 C 2.529436 1.396031 2.389022 2.765600 2.427514 24 H 2.731578 2.148408 3.376627 3.850339 3.402458 25 H 4.666797 3.399455 3.848686 3.382094 2.152391 26 H 4.667066 3.399522 2.138261 1.083473 2.152322 27 H 2.731821 2.148446 1.084792 2.139006 3.402258 28 H 1.091552 2.159875 3.390163 4.556461 4.855107 29 H 1.094733 2.156838 3.052093 4.296754 4.831725 30 H 1.091552 2.159524 2.695947 4.065060 4.854631 6 7 8 9 10 6 C 0.000000 7 C 1.403466 0.000000 8 C 2.427051 1.383412 0.000000 9 C 2.825479 2.419637 1.399250 0.000000 10 C 2.427101 2.772331 2.402233 1.397875 0.000000 11 C 1.400169 2.401301 2.773128 2.421704 1.387543 12 H 2.151763 3.387302 3.855966 3.396668 2.138153 13 H 3.397162 3.854692 3.391276 2.157904 1.082547 14 C 4.320426 3.773864 2.491974 1.495561 2.541372 15 O 5.030247 4.179386 2.796368 2.361190 3.632670 16 C 5.251204 5.014197 3.866498 2.594772 2.991982 17 H 5.273389 5.212077 4.200117 2.885998 2.960415 18 H 6.246840 5.872932 4.621506 3.489252 4.058661 19 H 5.274409 5.213517 4.201444 2.886661 2.960206 20 H 3.411219 2.149733 1.082486 2.137223 3.377394 21 H 2.153565 1.083241 2.135240 3.395557 3.855325 22 C 2.510244 3.706786 4.875448 5.173125 4.386523 23 C 3.787703 4.877409 6.136772 6.530826 5.757953 24 H 4.648447 5.797059 6.996661 7.275201 6.394256 25 H 2.722850 3.981511 4.942305 4.990028 4.046322 26 H 2.721062 2.788944 4.041129 4.984730 4.937471 27 H 4.647253 5.050870 6.390377 7.271433 6.993529 28 H 6.311662 7.293251 8.623202 9.112939 8.347735 29 H 6.285129 6.990785 8.362624 9.082783 8.550900 30 H 6.310875 7.059423 8.425757 9.111269 8.543886 11 12 13 14 15 11 C 0.000000 12 H 1.083108 0.000000 13 H 2.132152 2.440613 0.000000 14 C 3.810090 4.677401 2.775340 0.000000 15 O 4.782553 5.733139 3.982027 1.216701 0.000000 16 C 4.379419 4.991772 2.629666 1.516440 2.375618 17 H 4.280523 4.756915 2.413561 2.163419 3.096665 18 H 5.445096 6.079026 3.710398 2.130748 2.479571 19 H 4.280845 4.766485 2.418857 2.163378 3.096041 20 H 3.855502 4.938320 4.280329 2.657507 2.457624 21 H 3.386117 4.288209 4.937741 4.626866 4.820843 22 C 3.030830 2.786997 5.041709 6.644061 7.441051 23 C 4.387002 4.044693 6.386508 8.011459 8.776156 24 H 5.049630 4.547217 6.905159 8.725471 9.548530 25 H 2.789017 2.359325 4.540991 6.386500 7.277522 26 H 3.974867 4.447413 5.909865 6.352747 6.736462 27 H 5.791117 5.909617 7.875235 8.700617 9.141769 28 H 6.961137 6.532315 8.943748 10.604958 11.334062 29 H 7.210660 7.026255 9.300532 10.565480 11.139364 30 H 7.195712 6.968651 9.269156 10.596078 11.193971 16 17 18 19 20 16 C 0.000000 17 H 1.093108 0.000000 18 H 1.087789 1.779865 0.000000 19 H 1.093104 1.762153 1.779850 0.000000 20 H 4.165536 4.630429 4.706347 4.628465 0.000000 21 H 5.965848 6.207542 6.755317 6.202044 2.470584 22 C 7.352026 7.306340 8.404231 7.128219 5.805687 23 C 8.733356 8.656348 9.787710 8.507337 7.009206 24 H 9.334398 9.256246 10.398903 9.003073 7.898198 25 H 6.926046 6.908806 7.985679 6.560771 5.927121 26 H 7.498521 7.436167 8.393844 7.748894 4.565856 27 H 9.767595 9.659521 10.716161 9.901877 6.932679 28 H 11.339135 11.177658 12.398627 11.151264 9.425128 29 H 11.486387 11.464313 12.499937 11.338028 9.017320 30 H 11.488737 11.318051 12.509511 11.461372 9.104884 21 22 23 24 25 21 H 0.000000 22 C 3.975023 0.000000 23 C 4.936020 1.388287 0.000000 24 H 5.914544 2.139195 1.084822 0.000000 25 H 4.452683 1.083531 2.138231 2.448144 0.000000 26 H 2.360918 3.381899 3.848709 4.933499 4.286619 27 H 4.548984 3.850048 3.376570 4.279875 4.933414 28 H 7.145345 4.064459 2.695709 2.495450 4.749140 29 H 6.607343 4.299238 3.053791 3.160452 5.108471 30 H 6.718374 4.555037 3.389301 3.713572 5.488797 26 27 28 29 30 26 H 0.000000 27 H 2.447986 0.000000 28 H 5.486388 3.712340 0.000000 29 H 5.115043 3.164013 1.761486 0.000000 30 H 4.745474 2.492945 1.767586 1.761302 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811642 0.041642 -0.005185 2 6 0 -4.304674 0.034174 0.014901 3 6 0 -3.593974 -1.070181 0.488470 4 6 0 -2.205915 -1.092505 0.478707 5 6 0 -1.469179 -0.002950 -0.000087 6 6 0 0.011475 -0.022563 -0.005828 7 6 0 0.718774 -1.195584 -0.311552 8 6 0 2.102030 -1.215581 -0.317057 9 6 0 2.836641 -0.063169 -0.016735 10 6 0 2.138500 1.108795 0.288478 11 6 0 0.751099 1.127938 0.293797 12 1 0 0.233768 2.041837 0.558901 13 1 0 2.674131 2.016767 0.534634 14 6 0 4.330309 -0.135889 -0.036030 15 8 0 4.898117 -1.176642 -0.309503 16 6 0 5.130480 1.110040 0.291040 17 1 0 4.898388 1.471105 1.296351 18 1 0 6.189712 0.870355 0.228876 19 1 0 4.899456 1.917824 -0.408239 20 1 0 2.643092 -2.120459 -0.562461 21 1 0 0.172666 -2.094165 -0.571800 22 6 0 -2.182193 1.106585 -0.468614 23 6 0 -3.570380 1.121694 -0.461558 24 1 0 -4.092981 1.994195 -0.839008 25 1 0 -1.645222 1.959892 -0.865563 26 1 0 -1.687162 -1.956782 0.875992 27 1 0 -4.134936 -1.924846 0.880493 28 1 0 -6.206846 1.054056 0.096398 29 1 0 -6.193312 -0.364904 -0.947251 30 1 0 -6.223783 -0.566404 0.802222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342676 0.2019857 0.1887690 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4593443397 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000001 -0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -655.459123345 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000000007 0.000000219 -0.000000881 2 6 -0.000000825 0.000000902 0.000000580 3 6 -0.000000018 -0.000001023 -0.000005002 4 6 0.000002790 -0.000001426 0.000001349 5 6 -0.000000109 0.000000071 0.000016456 6 6 -0.000000426 -0.000000760 -0.000014952 7 6 0.000001928 0.000001342 -0.000004858 8 6 -0.000000405 -0.000002872 0.000008796 9 6 -0.000003727 -0.000000336 -0.000014197 10 6 0.000001967 0.000003338 0.000009487 11 6 -0.000001024 -0.000001393 -0.000006179 12 1 -0.000001040 0.000001049 0.000000955 13 1 -0.000001135 -0.000000370 -0.000001769 14 6 0.000007269 0.000002918 0.000013422 15 8 -0.000003665 -0.000005378 -0.000001383 16 6 -0.000005683 0.000007138 0.000000127 17 1 0.000002917 -0.000000562 -0.000000745 18 1 0.000000328 -0.000000044 0.000002035 19 1 0.000001206 -0.000001431 -0.000000094 20 1 0.000001560 0.000000481 -0.000002041 21 1 0.000001107 -0.000001352 0.000001113 22 6 -0.000002519 0.000001432 0.000002329 23 6 0.000000689 -0.000000692 -0.000006196 24 1 -0.000001234 0.000002159 0.000000867 25 1 0.000000217 0.000000357 -0.000000197 26 1 -0.000000330 -0.000000925 -0.000000335 27 1 0.000000858 -0.000001144 0.000000880 28 1 -0.000001367 -0.000000275 0.000000009 29 1 0.000000346 -0.000000235 0.000000194 30 1 0.000000318 -0.000001189 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016456 RMS 0.000004062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013320 RMS 0.000002066 Search for a local minimum. Step number 25 out of a maximum of 160 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.39D-09 DEPred=-1.06D-08 R= 2.26D-01 Trust test= 2.26D-01 RLast= 8.24D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00004 0.00156 0.00463 0.00753 0.01959 Eigenvalues --- 0.02671 0.02681 0.02723 0.02737 0.02745 Eigenvalues --- 0.02759 0.02774 0.02781 0.02788 0.02803 Eigenvalues --- 0.02816 0.02823 0.02843 0.02850 0.02857 Eigenvalues --- 0.02862 0.02906 0.03598 0.06773 0.07054 Eigenvalues --- 0.07119 0.07149 0.14517 0.15396 0.15509 Eigenvalues --- 0.15913 0.15986 0.15994 0.15996 0.15997 Eigenvalues --- 0.15998 0.16001 0.16005 0.16008 0.16031 Eigenvalues --- 0.16302 0.20578 0.22003 0.22009 0.22659 Eigenvalues --- 0.23006 0.23647 0.24171 0.24920 0.24997 Eigenvalues --- 0.25003 0.25070 0.26082 0.30335 0.31400 Eigenvalues --- 0.32020 0.32128 0.32171 0.32174 0.32639 Eigenvalues --- 0.32807 0.33224 0.33257 0.33361 0.33715 Eigenvalues --- 0.33742 0.33763 0.33894 0.34940 0.37395 Eigenvalues --- 0.45873 0.49817 0.49838 0.50103 0.51216 Eigenvalues --- 0.54794 0.54953 0.55259 0.56047 0.56454 Eigenvalues --- 0.56729 0.56830 0.64019 0.97184 Eigenvalue 1 is 4.26D-05 Eigenvector: D4 D6 D3 D2 D5 1 -0.41579 -0.41036 -0.40968 -0.40736 -0.40425 D1 D8 D12 D7 D11 1 -0.40125 -0.00819 0.00767 -0.00727 0.00707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.56176474D-09. 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: 1.16575 -0.16575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014539 RMS(Int)= 0.00000003 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 2.84805 0.00000 0.00000 0.00000 0.00000 2.84805 R2 2.06273 0.00000 0.00000 0.00000 0.00000 2.06274 R3 2.06874 -0.00000 -0.00000 -0.00000 -0.00001 2.06874 R4 2.06273 0.00000 -0.00001 0.00000 -0.00000 2.06273 R5 2.63816 0.00000 -0.00001 0.00000 -0.00000 2.63815 R6 2.63812 0.00000 0.00000 -0.00000 0.00000 2.63812 R7 2.62346 0.00000 0.00001 0.00000 0.00001 2.62347 R8 2.04996 0.00000 -0.00000 -0.00000 -0.00000 2.04996 R9 2.64504 0.00000 -0.00001 0.00000 -0.00001 2.64504 R10 2.04747 -0.00000 -0.00000 -0.00000 -0.00000 2.04746 R11 2.79830 -0.00001 0.00001 -0.00001 -0.00000 2.79829 R12 2.64493 0.00000 -0.00000 -0.00000 -0.00000 2.64492 R13 2.65217 0.00000 -0.00001 0.00000 -0.00001 2.65216 R14 2.64594 0.00000 -0.00001 -0.00000 -0.00001 2.64593 R15 2.61427 0.00001 0.00001 0.00001 0.00001 2.61428 R16 2.04703 -0.00000 -0.00000 -0.00000 -0.00000 2.04703 R17 2.64420 -0.00000 -0.00000 -0.00000 -0.00001 2.64419 R18 2.04560 0.00000 -0.00000 -0.00000 -0.00000 2.04560 R19 2.64160 -0.00000 -0.00000 -0.00001 -0.00001 2.64159 R20 2.82620 0.00001 -0.00001 0.00002 0.00002 2.82622 R21 2.62208 0.00001 0.00001 0.00001 0.00002 2.62209 R22 2.04572 0.00000 -0.00000 -0.00000 -0.00000 2.04571 R23 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R24 2.29923 -0.00001 -0.00000 -0.00001 -0.00001 2.29922 R25 2.86566 -0.00000 0.00000 -0.00000 0.00000 2.86566 R26 2.06567 0.00000 0.00000 0.00001 0.00001 2.06568 R27 2.05562 0.00000 -0.00000 0.00000 0.00000 2.05562 R28 2.06567 -0.00000 -0.00001 -0.00001 -0.00001 2.06565 R29 2.62348 0.00001 -0.00000 0.00001 0.00001 2.62349 R30 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R31 2.05002 0.00000 -0.00000 -0.00000 -0.00000 2.05001 A1 1.94483 -0.00000 -0.00000 -0.00000 -0.00000 1.94483 A2 1.93717 -0.00000 0.00000 0.00000 0.00001 1.93718 A3 1.94434 -0.00000 -0.00000 -0.00001 -0.00001 1.94433 A4 1.87371 0.00000 -0.00001 0.00001 -0.00000 1.87370 A5 1.88717 0.00000 -0.00000 -0.00000 -0.00000 1.88717 A6 1.87342 0.00000 0.00001 0.00000 0.00001 1.87343 A7 2.11469 -0.00000 0.00001 -0.00000 0.00000 2.11469 A8 2.11475 -0.00000 -0.00001 0.00000 -0.00000 2.11475 A9 2.05358 0.00000 -0.00000 -0.00000 -0.00000 2.05358 A10 2.11687 0.00000 0.00000 0.00000 0.00000 2.11687 A11 2.08514 0.00000 0.00000 0.00001 0.00001 2.08515 A12 2.08114 -0.00000 -0.00000 -0.00001 -0.00001 2.08113 A13 2.11316 0.00000 -0.00000 0.00000 -0.00000 2.11316 A14 2.08169 -0.00000 -0.00000 -0.00000 -0.00001 2.08169 A15 2.08789 -0.00000 0.00001 0.00000 0.00001 2.08790 A16 2.11451 0.00000 -0.00000 0.00000 0.00000 2.11451 A17 2.05268 -0.00000 0.00000 -0.00000 0.00000 2.05268 A18 2.11599 0.00000 -0.00000 0.00000 -0.00000 2.11599 A19 2.11278 0.00000 -0.00000 0.00000 0.00000 2.11278 A20 2.11353 0.00000 -0.00000 0.00000 -0.00000 2.11353 A21 2.05688 -0.00000 0.00000 -0.00000 0.00000 2.05688 A22 2.11397 0.00000 -0.00000 0.00000 -0.00000 2.11397 A23 2.08471 0.00000 0.00001 0.00001 0.00001 2.08472 A24 2.08419 -0.00000 -0.00000 -0.00001 -0.00001 2.08418 A25 2.10852 0.00000 -0.00000 0.00000 0.00000 2.10852 A26 2.10920 -0.00000 -0.00000 -0.00001 -0.00002 2.10918 A27 2.06543 0.00000 0.00000 0.00001 0.00002 2.06544 A28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 A29 2.07319 -0.00000 -0.00000 -0.00000 -0.00000 2.07318 A30 2.14407 0.00000 -0.00000 0.00000 0.00000 2.14407 A31 2.10806 0.00000 -0.00000 0.00000 0.00000 2.10806 A32 2.10102 0.00000 0.00000 0.00001 0.00002 2.10103 A33 2.07407 -0.00000 -0.00000 -0.00001 -0.00002 2.07405 A34 2.11300 0.00000 -0.00000 0.00000 -0.00000 2.11300 A35 2.08678 0.00000 0.00001 0.00001 0.00001 2.08679 A36 2.08308 -0.00000 -0.00000 -0.00001 -0.00001 2.08306 A37 2.10666 0.00000 -0.00000 0.00000 0.00000 2.10666 A38 2.07632 -0.00000 -0.00000 -0.00001 -0.00001 2.07631 A39 2.10021 -0.00000 0.00000 0.00000 0.00001 2.10022 A40 1.93661 -0.00001 -0.00002 -0.00005 -0.00007 1.93654 A41 1.89700 0.00000 -0.00000 0.00000 0.00000 1.89700 A42 1.93656 0.00000 0.00003 0.00004 0.00007 1.93663 A43 1.90931 0.00000 -0.00001 -0.00002 -0.00003 1.90928 A44 1.87483 0.00000 0.00000 0.00000 0.00000 1.87483 A45 1.90929 0.00000 0.00001 0.00002 0.00003 1.90932 A46 2.11334 0.00000 -0.00000 0.00000 0.00000 2.11334 A47 2.08802 -0.00000 0.00000 0.00000 0.00001 2.08803 A48 2.08155 -0.00000 -0.00000 -0.00000 -0.00001 2.08154 A49 2.11672 0.00000 -0.00000 -0.00000 -0.00000 2.11672 A50 2.08507 0.00000 0.00000 0.00001 0.00001 2.08508 A51 2.08138 -0.00000 -0.00000 -0.00001 -0.00001 2.08137 D1 2.63729 -0.00000 -0.00053 0.00020 -0.00033 2.63696 D2 -0.52454 0.00000 -0.00053 0.00022 -0.00031 -0.52485 D3 -1.55860 -0.00000 -0.00054 0.00021 -0.00033 -1.55893 D4 1.56276 0.00000 -0.00054 0.00023 -0.00031 1.56245 D5 0.52802 -0.00000 -0.00053 0.00021 -0.00032 0.52770 D6 -2.63381 0.00000 -0.00053 0.00023 -0.00030 -2.63411 D7 3.11458 0.00000 -0.00000 0.00003 0.00003 3.11461 D8 -0.03687 0.00000 -0.00000 0.00003 0.00003 -0.03684 D9 -0.00746 0.00000 0.00000 0.00000 0.00001 -0.00746 D10 3.12426 0.00000 0.00000 0.00001 0.00001 3.12428 D11 -3.11909 -0.00000 0.00000 -0.00003 -0.00003 -3.11912 D12 0.01660 -0.00000 0.00001 -0.00004 -0.00003 0.01657 D13 0.00295 -0.00000 -0.00000 -0.00001 -0.00001 0.00294 D14 3.13865 -0.00000 0.00000 -0.00001 -0.00001 3.13864 D15 0.00662 0.00000 -0.00000 0.00000 0.00000 0.00662 D16 3.11626 0.00000 0.00000 0.00001 0.00001 3.11627 D17 -3.12513 0.00000 -0.00000 -0.00000 -0.00000 -3.12513 D18 -0.01549 0.00000 -0.00000 0.00000 0.00000 -0.01549 D19 3.13690 -0.00000 -0.00000 0.00000 0.00000 3.13690 D20 -0.00101 -0.00000 -0.00000 -0.00000 -0.00001 -0.00102 D21 0.02737 -0.00000 -0.00000 -0.00000 -0.00001 0.02737 D22 -3.11053 -0.00000 -0.00000 -0.00001 -0.00001 -3.11055 D23 0.66334 0.00000 -0.00003 -0.00000 -0.00004 0.66330 D24 -2.47795 0.00000 -0.00003 -0.00000 -0.00004 -2.47798 D25 -2.48208 0.00000 -0.00003 0.00000 -0.00003 -2.48211 D26 0.65983 0.00000 -0.00003 0.00000 -0.00003 0.65980 D27 -0.00348 -0.00000 0.00000 0.00000 0.00000 -0.00348 D28 -3.11966 -0.00000 -0.00000 -0.00000 -0.00000 -3.11966 D29 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D30 0.02562 -0.00000 -0.00000 -0.00001 -0.00001 0.02562 D31 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D32 0.02721 -0.00000 -0.00000 -0.00001 -0.00001 0.02720 D33 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D34 -3.11469 -0.00000 -0.00000 -0.00001 -0.00001 -3.11470 D35 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D36 0.02735 -0.00000 -0.00000 -0.00000 -0.00001 0.02735 D37 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D38 -3.11394 -0.00000 -0.00000 -0.00000 -0.00001 -3.11394 D39 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D40 -3.13163 0.00000 -0.00001 0.00000 -0.00000 -3.13163 D41 3.11486 0.00000 0.00000 0.00001 0.00001 3.11486 D42 -0.01700 0.00000 -0.00000 0.00001 0.00001 -0.01699 D43 -0.00040 0.00000 0.00000 0.00000 0.00001 -0.00039 D44 -3.14158 -0.00000 -0.00001 -0.00002 -0.00002 3.14158 D45 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13170 D46 -0.00949 -0.00000 -0.00001 -0.00002 -0.00003 -0.00951 D47 0.00043 -0.00000 0.00000 -0.00001 -0.00001 0.00042 D48 3.13170 -0.00000 -0.00000 -0.00001 -0.00001 3.13169 D49 3.14159 0.00000 0.00001 0.00002 0.00003 -3.14157 D50 -0.01032 0.00000 0.00001 0.00001 0.00002 -0.01030 D51 0.00183 0.00000 -0.00002 -0.00000 -0.00002 0.00180 D52 -3.13986 0.00000 -0.00001 0.00004 0.00003 -3.13983 D53 -3.13933 0.00000 -0.00003 -0.00002 -0.00006 -3.13939 D54 0.00217 0.00000 -0.00002 0.00001 -0.00000 0.00217 D55 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D56 3.11380 0.00000 0.00000 0.00001 0.00001 3.11381 D57 -3.13171 0.00000 -0.00000 0.00001 0.00001 -3.13170 D58 -0.01763 0.00000 0.00000 0.00001 0.00002 -0.01761 D59 1.04055 0.00000 0.00016 0.00031 0.00046 1.04102 D60 3.14073 -0.00000 0.00013 0.00026 0.00039 3.14112 D61 -1.04233 0.00000 0.00015 0.00031 0.00046 -1.04187 D62 -2.10113 0.00000 0.00017 0.00034 0.00052 -2.10061 D63 -0.00095 -0.00000 0.00015 0.00029 0.00044 -0.00051 D64 2.09917 0.00000 0.00017 0.00035 0.00052 2.09969 D65 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D66 -3.13320 0.00000 -0.00000 0.00001 0.00001 -3.13319 D67 3.11878 0.00000 0.00000 0.00001 0.00001 3.11879 D68 -0.01693 0.00000 -0.00000 0.00001 0.00001 -0.01692 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.246941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3961 -DE/DX = 0.0 ! ! R6 R(2,23) 1.396 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3997 -DE/DX = 0.0 ! ! R10 R(4,26) 1.0835 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4808 -DE/DX = 0.0 ! ! R12 R(5,22) 1.3996 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4035 -DE/DX = 0.0 ! ! R14 R(6,11) 1.4002 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R16 R(7,21) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3993 -DE/DX = 0.0 ! ! R18 R(8,20) 1.0825 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3979 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4956 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3875 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0825 -DE/DX = 0.0 ! ! R23 R(11,12) 1.0831 -DE/DX = 0.0 ! ! R24 R(14,15) 1.2167 -DE/DX = 0.0 ! ! R25 R(14,16) 1.5164 -DE/DX = 0.0 ! ! R26 R(16,17) 1.0931 -DE/DX = 0.0 ! ! R27 R(16,18) 1.0878 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0931 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3883 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0835 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,28) 111.4307 -DE/DX = 0.0 ! ! A2 A(2,1,29) 110.9918 -DE/DX = 0.0 ! ! A3 A(2,1,30) 111.4024 -DE/DX = 0.0 ! ! A4 A(28,1,29) 107.3554 -DE/DX = 0.0 ! ! A5 A(28,1,30) 108.1267 -DE/DX = 0.0 ! ! A6 A(29,1,30) 107.3392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1626 -DE/DX = 0.0 ! ! A8 A(1,2,23) 121.1664 -DE/DX = 0.0 ! ! A9 A(3,2,23) 117.6613 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2877 -DE/DX = 0.0 ! ! A11 A(2,3,27) 119.4696 -DE/DX = 0.0 ! ! A12 A(4,3,27) 119.2403 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0751 -DE/DX = 0.0 ! ! A14 A(3,4,26) 119.2723 -DE/DX = 0.0 ! ! A15 A(5,4,26) 119.6274 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.1526 -DE/DX = 0.0 ! ! A17 A(4,5,22) 117.6098 -DE/DX = 0.0 ! ! A18 A(6,5,22) 121.2372 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0531 -DE/DX = 0.0 ! ! A20 A(5,6,11) 121.0962 -DE/DX = 0.0 ! ! A21 A(7,6,11) 117.8507 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.1217 -DE/DX = 0.0 ! ! A23 A(6,7,21) 119.445 -DE/DX = 0.0 ! ! A24 A(8,7,21) 119.4155 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.8095 -DE/DX = 0.0 ! ! A26 A(7,8,20) 120.848 -DE/DX = 0.0 ! ! A27 A(9,8,20) 118.3402 -DE/DX = 0.0 ! ! A28 A(8,9,10) 118.3692 -DE/DX = 0.0 ! ! A29 A(8,9,14) 118.7849 -DE/DX = 0.0 ! ! A30 A(10,9,14) 122.8459 -DE/DX = 0.0 ! ! A31 A(9,10,11) 120.7827 -DE/DX = 0.0 ! ! A32 A(9,10,13) 120.3794 -DE/DX = 0.0 ! ! A33 A(11,10,13) 118.8354 -DE/DX = 0.0 ! ! A34 A(6,11,10) 121.0662 -DE/DX = 0.0 ! ! A35 A(6,11,12) 119.5637 -DE/DX = 0.0 ! ! A36 A(10,11,12) 119.3515 -DE/DX = 0.0 ! ! A37 A(9,14,15) 120.7025 -DE/DX = 0.0 ! ! A38 A(9,14,16) 118.9642 -DE/DX = 0.0 ! ! A39 A(15,14,16) 120.3333 -DE/DX = 0.0 ! ! A40 A(14,16,17) 110.9597 -DE/DX = 0.0 ! ! A41 A(14,16,18) 108.6902 -DE/DX = 0.0 ! ! A42 A(14,16,19) 110.9566 -DE/DX = 0.0 ! ! A43 A(17,16,18) 109.3955 -DE/DX = 0.0 ! ! A44 A(17,16,19) 107.4197 -DE/DX = 0.0 ! ! A45 A(18,16,19) 109.3944 -DE/DX = 0.0 ! ! A46 A(5,22,23) 121.0856 -DE/DX = 0.0 ! ! A47 A(5,22,25) 119.6348 -DE/DX = 0.0 ! ! A48 A(23,22,25) 119.2638 -DE/DX = 0.0 ! ! A49 A(2,23,22) 121.279 -DE/DX = 0.0 ! ! A50 A(2,23,24) 119.4657 -DE/DX = 0.0 ! ! A51 A(22,23,24) 119.2544 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) 151.1055 -DE/DX = 0.0 ! ! D2 D(28,1,2,23) -30.0537 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -89.301 -DE/DX = 0.0 ! ! D4 D(29,1,2,23) 89.5397 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) 30.2532 -DE/DX = 0.0 ! ! D6 D(30,1,2,23) -150.9061 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.4523 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -2.1128 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) -0.4277 -DE/DX = 0.0 ! ! D10 D(23,2,3,27) 179.0072 -DE/DX = 0.0 ! ! D11 D(1,2,23,22) -178.7109 -DE/DX = 0.0 ! ! D12 D(1,2,23,24) 0.9514 -DE/DX = 0.0 ! ! D13 D(3,2,23,22) 0.1691 -DE/DX = 0.0 ! ! D14 D(3,2,23,24) 179.8314 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.3794 -DE/DX = 0.0 ! ! D16 D(2,3,4,26) 178.5484 -DE/DX = 0.0 ! ! D17 D(27,3,4,5) -179.0567 -DE/DX = 0.0 ! ! D18 D(27,3,4,26) -0.8877 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.7309 -DE/DX = 0.0 ! ! D20 D(3,4,5,22) -0.0579 -DE/DX = 0.0 ! ! D21 D(26,4,5,6) 1.5684 -DE/DX = 0.0 ! ! D22 D(26,4,5,22) -178.2205 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 38.0064 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -141.9758 -DE/DX = 0.0 ! ! D25 D(22,5,6,7) -142.2125 -DE/DX = 0.0 ! ! D26 D(22,5,6,11) 37.8053 -DE/DX = 0.0 ! ! D27 D(4,5,22,23) -0.1995 -DE/DX = 0.0 ! ! D28 D(4,5,22,25) -178.7432 -DE/DX = 0.0 ! ! D29 D(6,5,22,23) -179.9881 -DE/DX = 0.0 ! ! D30 D(6,5,22,25) 1.4681 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -179.9862 -DE/DX = 0.0 ! ! D32 D(5,6,7,21) 1.5589 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -0.0035 -DE/DX = 0.0 ! ! D34 D(11,6,7,21) -178.4584 -DE/DX = 0.0 ! ! D35 D(5,6,11,10) 179.9879 -DE/DX = 0.0 ! ! D36 D(5,6,11,12) 1.5672 -DE/DX = 0.0 ! ! D37 D(7,6,11,10) 0.0052 -DE/DX = 0.0 ! ! D38 D(7,6,11,12) -178.4155 -DE/DX = 0.0 ! ! D39 D(6,7,8,9) 0.0127 -DE/DX = 0.0 ! ! D40 D(6,7,8,20) -179.4292 -DE/DX = 0.0 ! ! D41 D(21,7,8,9) 178.4681 -DE/DX = 0.0 ! ! D42 D(21,7,8,20) -0.9738 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) -0.023 -DE/DX = 0.0 ! ! D44 D(7,8,9,14) 180.0009 -DE/DX = 0.0 ! ! D45 D(20,8,9,10) 179.4326 -DE/DX = 0.0 ! ! D46 D(20,8,9,14) -0.5436 -DE/DX = 0.0 ! ! D47 D(8,9,10,11) 0.0246 -DE/DX = 0.0 ! ! D48 D(8,9,10,13) 179.4335 -DE/DX = 0.0 ! ! D49 D(14,9,10,11) -180.0002 -DE/DX = 0.0 ! ! D50 D(14,9,10,13) -0.5914 -DE/DX = 0.0 ! ! D51 D(8,9,14,15) 0.1046 -DE/DX = 0.0 ! ! D52 D(8,9,14,16) -179.9006 -DE/DX = 0.0 ! ! D53 D(10,9,14,15) -179.8704 -DE/DX = 0.0 ! ! D54 D(10,9,14,16) 0.1243 -DE/DX = 0.0 ! ! D55 D(9,10,11,6) -0.0161 -DE/DX = 0.0 ! ! D56 D(9,10,11,12) 178.4078 -DE/DX = 0.0 ! ! D57 D(13,10,11,6) -179.434 -DE/DX = 0.0 ! ! D58 D(13,10,11,12) -1.01 -DE/DX = 0.0 ! ! D59 D(9,14,16,17) 59.6193 -DE/DX = 0.0 ! ! D60 D(9,14,16,18) 179.9506 -DE/DX = 0.0 ! ! D61 D(9,14,16,19) -59.7213 -DE/DX = 0.0 ! ! D62 D(15,14,16,17) -120.386 -DE/DX = 0.0 ! ! D63 D(15,14,16,18) -0.0546 -DE/DX = 0.0 ! ! D64 D(15,14,16,19) 120.2735 -DE/DX = 0.0 ! ! D65 D(5,22,23,2) 0.1439 -DE/DX = 0.0 ! ! D66 D(5,22,23,24) -179.519 -DE/DX = 0.0 ! ! D67 D(25,22,23,2) 178.6929 -DE/DX = 0.0 ! ! D68 D(25,22,23,24) -0.97 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021586 -0.028387 -0.133014 2 6 0 0.012630 -0.017455 1.374041 3 6 0 1.202542 -0.042303 2.103737 4 6 0 1.198356 -0.000286 3.491367 5 6 0 -0.002003 0.060667 4.208705 6 6 0 -0.008673 0.099604 5.688972 7 6 0 0.960845 0.825116 6.398468 8 6 0 0.956121 0.862235 7.781373 9 6 0 -0.018416 0.175014 8.513428 10 6 0 -0.987277 -0.549474 7.813084 11 6 0 -0.981763 -0.586181 6.426038 12 1 0 -1.727812 -1.175877 5.907586 13 1 0 -1.750959 -1.100574 8.346926 14 6 0 0.019207 0.246191 10.006821 15 8 0 0.879513 0.890898 10.576545 16 6 0 -1.033638 -0.498904 10.804280 17 1 0 -0.999336 -1.570611 10.591788 18 1 0 -0.849529 -0.334615 11.863713 19 1 0 -2.037226 -0.147115 10.551430 20 1 0 1.700594 1.430725 8.323918 21 1 0 1.710804 1.385716 5.853766 22 6 0 -1.194862 0.078890 3.476767 23 6 0 -1.184946 0.042025 2.089005 24 1 0 -2.126847 0.065426 1.551312 25 1 0 -2.142349 0.146363 3.998069 26 1 0 2.139899 -0.045221 4.025589 27 1 0 2.149556 -0.104767 1.578347 28 1 0 -0.877724 -0.499674 -0.533784 29 1 0 0.062166 0.990104 -0.532349 30 1 0 0.888609 -0.565234 -0.522310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507121 0.000000 3 C 2.529407 1.396053 0.000000 4 C 3.810737 2.426791 1.388273 0.000000 5 C 4.342696 2.835778 2.427431 1.399697 0.000000 6 C 5.823471 4.316572 3.786963 2.509256 1.480795 7 C 6.653640 5.182075 4.388115 3.031326 2.511279 8 C 8.018983 6.535896 5.754517 4.382553 3.784769 9 C 8.648926 7.142049 6.528561 5.170335 4.306273 10 C 8.026818 6.537901 6.135893 4.873996 3.786105 11 C 6.658754 5.180246 4.873324 3.702498 2.508966 12 H 6.392649 4.992405 4.933683 3.972730 2.719127 13 H 8.729312 7.273550 6.987168 5.786670 4.640281 14 C 10.143552 8.636808 7.996390 6.625880 5.801122 15 O 10.783124 9.287770 8.530164 7.148120 6.481955 16 C 10.998149 9.500310 8.994912 7.662187 6.699179 17 H 10.883111 9.402299 8.901180 7.596825 6.663294 18 H 12.032209 10.529821 9.977654 8.625647 7.711919 19 H 10.881642 9.404424 9.048238 7.767563 6.664493 20 H 8.744585 7.297071 6.411593 5.064937 4.659493 21 H 6.379238 4.992056 4.044785 2.786491 2.719502 22 C 3.810744 2.426681 2.765402 2.394572 1.399634 23 C 2.529436 1.396031 2.389022 2.765600 2.427514 24 H 2.731578 2.148408 3.376627 3.850339 3.402458 25 H 4.666797 3.399455 3.848686 3.382094 2.152391 26 H 4.667066 3.399522 2.138261 1.083473 2.152322 27 H 2.731821 2.148446 1.084792 2.139006 3.402258 28 H 1.091552 2.159875 3.390163 4.556461 4.855107 29 H 1.094733 2.156838 3.052093 4.296754 4.831725 30 H 1.091552 2.159524 2.695947 4.065060 4.854631 6 7 8 9 10 6 C 0.000000 7 C 1.403466 0.000000 8 C 2.427051 1.383412 0.000000 9 C 2.825479 2.419637 1.399250 0.000000 10 C 2.427101 2.772331 2.402233 1.397875 0.000000 11 C 1.400169 2.401301 2.773128 2.421704 1.387543 12 H 2.151763 3.387302 3.855966 3.396668 2.138153 13 H 3.397162 3.854692 3.391276 2.157904 1.082547 14 C 4.320426 3.773864 2.491974 1.495561 2.541372 15 O 5.030247 4.179386 2.796368 2.361190 3.632670 16 C 5.251204 5.014197 3.866498 2.594772 2.991982 17 H 5.273389 5.212077 4.200117 2.885998 2.960415 18 H 6.246840 5.872932 4.621506 3.489252 4.058661 19 H 5.274409 5.213517 4.201444 2.886661 2.960206 20 H 3.411219 2.149733 1.082486 2.137223 3.377394 21 H 2.153565 1.083241 2.135240 3.395557 3.855325 22 C 2.510244 3.706786 4.875448 5.173125 4.386523 23 C 3.787703 4.877409 6.136772 6.530826 5.757953 24 H 4.648447 5.797059 6.996661 7.275201 6.394256 25 H 2.722850 3.981511 4.942305 4.990028 4.046322 26 H 2.721062 2.788944 4.041129 4.984730 4.937471 27 H 4.647253 5.050870 6.390377 7.271433 6.993529 28 H 6.311662 7.293251 8.623202 9.112939 8.347735 29 H 6.285129 6.990785 8.362624 9.082783 8.550900 30 H 6.310875 7.059423 8.425757 9.111269 8.543886 11 12 13 14 15 11 C 0.000000 12 H 1.083108 0.000000 13 H 2.132152 2.440613 0.000000 14 C 3.810090 4.677401 2.775340 0.000000 15 O 4.782553 5.733139 3.982027 1.216701 0.000000 16 C 4.379419 4.991772 2.629666 1.516440 2.375618 17 H 4.280523 4.756915 2.413561 2.163419 3.096665 18 H 5.445096 6.079026 3.710398 2.130748 2.479571 19 H 4.280845 4.766485 2.418857 2.163378 3.096041 20 H 3.855502 4.938320 4.280329 2.657507 2.457624 21 H 3.386117 4.288209 4.937741 4.626866 4.820843 22 C 3.030830 2.786997 5.041709 6.644061 7.441051 23 C 4.387002 4.044693 6.386508 8.011459 8.776156 24 H 5.049630 4.547217 6.905159 8.725471 9.548530 25 H 2.789017 2.359325 4.540991 6.386500 7.277522 26 H 3.974867 4.447413 5.909865 6.352747 6.736462 27 H 5.791117 5.909617 7.875235 8.700617 9.141769 28 H 6.961137 6.532315 8.943748 10.604958 11.334062 29 H 7.210660 7.026255 9.300532 10.565480 11.139364 30 H 7.195712 6.968651 9.269156 10.596078 11.193971 16 17 18 19 20 16 C 0.000000 17 H 1.093108 0.000000 18 H 1.087789 1.779865 0.000000 19 H 1.093104 1.762153 1.779850 0.000000 20 H 4.165536 4.630429 4.706347 4.628465 0.000000 21 H 5.965848 6.207542 6.755317 6.202044 2.470584 22 C 7.352026 7.306340 8.404231 7.128219 5.805687 23 C 8.733356 8.656348 9.787710 8.507337 7.009206 24 H 9.334398 9.256246 10.398903 9.003073 7.898198 25 H 6.926046 6.908806 7.985679 6.560771 5.927121 26 H 7.498521 7.436167 8.393844 7.748894 4.565856 27 H 9.767595 9.659521 10.716161 9.901877 6.932679 28 H 11.339135 11.177658 12.398627 11.151264 9.425128 29 H 11.486387 11.464313 12.499937 11.338028 9.017320 30 H 11.488737 11.318051 12.509511 11.461372 9.104884 21 22 23 24 25 21 H 0.000000 22 C 3.975023 0.000000 23 C 4.936020 1.388287 0.000000 24 H 5.914544 2.139195 1.084822 0.000000 25 H 4.452683 1.083531 2.138231 2.448144 0.000000 26 H 2.360918 3.381899 3.848709 4.933499 4.286619 27 H 4.548984 3.850048 3.376570 4.279875 4.933414 28 H 7.145345 4.064459 2.695709 2.495450 4.749140 29 H 6.607343 4.299238 3.053791 3.160452 5.108471 30 H 6.718374 4.555037 3.389301 3.713572 5.488797 26 27 28 29 30 26 H 0.000000 27 H 2.447986 0.000000 28 H 5.486388 3.712340 0.000000 29 H 5.115043 3.164013 1.761486 0.000000 30 H 4.745474 2.492945 1.767586 1.761302 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811642 0.041642 -0.005185 2 6 0 -4.304674 0.034174 0.014901 3 6 0 -3.593974 -1.070181 0.488470 4 6 0 -2.205915 -1.092505 0.478707 5 6 0 -1.469179 -0.002950 -0.000087 6 6 0 0.011475 -0.022563 -0.005828 7 6 0 0.718774 -1.195584 -0.311552 8 6 0 2.102030 -1.215581 -0.317057 9 6 0 2.836641 -0.063169 -0.016735 10 6 0 2.138500 1.108795 0.288478 11 6 0 0.751099 1.127938 0.293797 12 1 0 0.233768 2.041837 0.558901 13 1 0 2.674131 2.016767 0.534634 14 6 0 4.330309 -0.135889 -0.036030 15 8 0 4.898117 -1.176642 -0.309503 16 6 0 5.130480 1.110040 0.291040 17 1 0 4.898388 1.471105 1.296351 18 1 0 6.189712 0.870355 0.228876 19 1 0 4.899456 1.917824 -0.408239 20 1 0 2.643092 -2.120459 -0.562461 21 1 0 0.172666 -2.094165 -0.571800 22 6 0 -2.182193 1.106585 -0.468614 23 6 0 -3.570380 1.121694 -0.461558 24 1 0 -4.092981 1.994195 -0.839008 25 1 0 -1.645222 1.959892 -0.865563 26 1 0 -1.687162 -1.956782 0.875992 27 1 0 -4.134936 -1.924846 0.880493 28 1 0 -6.206846 1.054056 0.096398 29 1 0 -6.193312 -0.364904 -0.947251 30 1 0 -6.223783 -0.566404 0.802222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342676 0.2019857 0.1887690 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11066 -10.26307 -10.20081 -10.19225 -10.19144 Alpha occ. eigenvalues -- -10.19121 -10.18869 -10.18576 -10.18416 -10.18352 Alpha occ. eigenvalues -- -10.18280 -10.18253 -10.17967 -10.17948 -10.17510 Alpha occ. eigenvalues -- -10.17496 -1.04479 -0.88549 -0.86563 -0.80646 Alpha occ. eigenvalues -- -0.77078 -0.76380 -0.75612 -0.73905 -0.69693 Alpha occ. eigenvalues -- -0.63841 -0.63284 -0.60685 -0.59043 -0.56274 Alpha occ. eigenvalues -- -0.53314 -0.49323 -0.48758 -0.47335 -0.46470 Alpha occ. eigenvalues -- -0.45393 -0.45003 -0.44349 -0.43778 -0.43172 Alpha occ. eigenvalues -- -0.42878 -0.42418 -0.40150 -0.40020 -0.38939 Alpha occ. eigenvalues -- -0.38072 -0.37247 -0.36100 -0.35636 -0.35391 Alpha occ. eigenvalues -- -0.34508 -0.28526 -0.27040 -0.26620 -0.25768 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- -0.07304 -0.02761 -0.02299 -0.01976 -0.00410 Alpha virt. eigenvalues -- 0.00282 0.01340 0.01661 0.02924 0.03037 Alpha virt. eigenvalues -- 0.03375 0.03896 0.04144 0.04715 0.04917 Alpha virt. eigenvalues -- 0.05227 0.05586 0.05959 0.06812 0.07558 Alpha virt. eigenvalues -- 0.07876 0.08245 0.08356 0.09145 0.09930 Alpha virt. eigenvalues -- 0.10101 0.10734 0.10979 0.11339 0.11721 Alpha virt. eigenvalues -- 0.12492 0.12632 0.13292 0.13719 0.14217 Alpha virt. eigenvalues -- 0.14561 0.14886 0.15121 0.15423 0.15789 Alpha virt. eigenvalues -- 0.16010 0.16782 0.17213 0.17720 0.18202 Alpha virt. eigenvalues -- 0.18773 0.18865 0.19047 0.19287 0.19859 Alpha virt. eigenvalues -- 0.20189 0.20628 0.20647 0.20959 0.21431 Alpha virt. eigenvalues -- 0.21515 0.21875 0.22217 0.22636 0.22843 Alpha virt. eigenvalues -- 0.23189 0.23951 0.24039 0.24279 0.24618 Alpha virt. eigenvalues -- 0.24985 0.25694 0.25727 0.26356 0.26541 Alpha virt. eigenvalues -- 0.27089 0.27578 0.28101 0.28247 0.29173 Alpha virt. eigenvalues -- 0.29423 0.29552 0.29856 0.30345 0.30469 Alpha virt. eigenvalues -- 0.30761 0.31589 0.32055 0.32563 0.33248 Alpha virt. eigenvalues -- 0.33853 0.34994 0.35158 0.36285 0.37940 Alpha virt. eigenvalues -- 0.38558 0.39813 0.40612 0.41944 0.42262 Alpha virt. eigenvalues -- 0.43478 0.45604 0.45822 0.46488 0.47167 Alpha virt. eigenvalues -- 0.49250 0.49665 0.50543 0.51120 0.51463 Alpha virt. eigenvalues -- 0.51787 0.52386 0.53003 0.53079 0.53303 Alpha virt. eigenvalues -- 0.53514 0.53938 0.54903 0.55290 0.55845 Alpha virt. eigenvalues -- 0.56698 0.56801 0.57340 0.58020 0.58454 Alpha virt. eigenvalues -- 0.59270 0.59572 0.60352 0.60474 0.61923 Alpha virt. eigenvalues -- 0.62286 0.62900 0.63119 0.63636 0.63983 Alpha virt. eigenvalues -- 0.64760 0.65255 0.66176 0.66412 0.66960 Alpha virt. eigenvalues -- 0.67455 0.67785 0.68287 0.68659 0.69044 Alpha virt. eigenvalues -- 0.69674 0.70271 0.70933 0.71762 0.71970 Alpha virt. eigenvalues -- 0.72603 0.72760 0.73721 0.73841 0.74654 Alpha virt. eigenvalues -- 0.75831 0.76521 0.77242 0.77814 0.78684 Alpha virt. eigenvalues -- 0.79540 0.79875 0.80278 0.80675 0.81168 Alpha virt. eigenvalues -- 0.81935 0.82123 0.83596 0.83983 0.84401 Alpha virt. eigenvalues -- 0.84823 0.85500 0.86509 0.87380 0.89075 Alpha virt. eigenvalues -- 0.89283 0.89330 0.90277 0.91516 0.93468 Alpha virt. eigenvalues -- 0.93709 0.95068 0.95984 0.98201 0.99076 Alpha virt. eigenvalues -- 0.99935 1.01328 1.02209 1.03182 1.05018 Alpha virt. eigenvalues -- 1.05320 1.05662 1.07205 1.08490 1.10244 Alpha virt. eigenvalues -- 1.10766 1.11501 1.12255 1.12721 1.14268 Alpha virt. eigenvalues -- 1.14665 1.16502 1.17152 1.18275 1.19268 Alpha virt. eigenvalues -- 1.20143 1.21020 1.21200 1.22118 1.22458 Alpha virt. eigenvalues -- 1.24411 1.25309 1.26941 1.27432 1.28055 Alpha virt. eigenvalues -- 1.28849 1.29761 1.31036 1.31432 1.33044 Alpha virt. eigenvalues -- 1.33646 1.34548 1.34625 1.36530 1.36873 Alpha virt. eigenvalues -- 1.37742 1.39485 1.40192 1.41646 1.42371 Alpha virt. eigenvalues -- 1.43036 1.43530 1.44751 1.45092 1.45271 Alpha virt. eigenvalues -- 1.48990 1.50842 1.51947 1.54082 1.56788 Alpha virt. eigenvalues -- 1.57866 1.60214 1.62768 1.63573 1.64724 Alpha virt. eigenvalues -- 1.65085 1.68357 1.68801 1.69299 1.71317 Alpha virt. eigenvalues -- 1.71845 1.73557 1.75682 1.77659 1.77945 Alpha virt. eigenvalues -- 1.78212 1.78702 1.79865 1.82092 1.83044 Alpha virt. eigenvalues -- 1.83572 1.85926 1.87509 1.89094 1.89981 Alpha virt. eigenvalues -- 1.93407 1.94583 1.97750 1.98051 1.98579 Alpha virt. eigenvalues -- 2.00132 2.01471 2.03076 2.09633 2.14217 Alpha virt. eigenvalues -- 2.16681 2.20867 2.23266 2.23540 2.23783 Alpha virt. eigenvalues -- 2.25837 2.28594 2.29681 2.30548 2.34504 Alpha virt. eigenvalues -- 2.35053 2.35635 2.36949 2.38121 2.39233 Alpha virt. eigenvalues -- 2.44729 2.45966 2.49348 2.51449 2.54859 Alpha virt. eigenvalues -- 2.56772 2.58732 2.62420 2.62806 2.64104 Alpha virt. eigenvalues -- 2.65444 2.67153 2.67265 2.67494 2.71722 Alpha virt. eigenvalues -- 2.73683 2.74590 2.75467 2.75985 2.76602 Alpha virt. eigenvalues -- 2.77193 2.78516 2.80502 2.81307 2.82104 Alpha virt. eigenvalues -- 2.84982 2.87731 2.88197 2.88281 2.88976 Alpha virt. eigenvalues -- 2.90685 2.92439 2.93254 2.94852 2.95595 Alpha virt. eigenvalues -- 3.00650 3.01492 3.03169 3.05042 3.07999 Alpha virt. eigenvalues -- 3.08407 3.09453 3.10214 3.10788 3.11677 Alpha virt. eigenvalues -- 3.12976 3.13960 3.14193 3.15961 3.17227 Alpha virt. eigenvalues -- 3.18270 3.20515 3.22446 3.23967 3.24977 Alpha virt. eigenvalues -- 3.26669 3.28985 3.29854 3.30131 3.30875 Alpha virt. eigenvalues -- 3.32467 3.33889 3.34715 3.35438 3.36305 Alpha virt. eigenvalues -- 3.36627 3.37537 3.37961 3.40021 3.41844 Alpha virt. eigenvalues -- 3.43104 3.44154 3.44858 3.45568 3.47207 Alpha virt. eigenvalues -- 3.48873 3.49493 3.49644 3.51535 3.52322 Alpha virt. eigenvalues -- 3.52800 3.54175 3.54784 3.55225 3.55783 Alpha virt. eigenvalues -- 3.56318 3.57561 3.58826 3.60579 3.61618 Alpha virt. eigenvalues -- 3.61861 3.62845 3.64232 3.65716 3.65946 Alpha virt. eigenvalues -- 3.66569 3.67670 3.68046 3.69449 3.70266 Alpha virt. eigenvalues -- 3.72532 3.73196 3.74226 3.74701 3.78264 Alpha virt. eigenvalues -- 3.78928 3.79595 3.81468 3.82249 3.83310 Alpha virt. eigenvalues -- 3.83994 3.85816 3.88227 3.88828 3.90322 Alpha virt. eigenvalues -- 3.92917 3.95864 3.96897 3.98277 4.01059 Alpha virt. eigenvalues -- 4.02986 4.04234 4.07915 4.09610 4.11160 Alpha virt. eigenvalues -- 4.12194 4.14513 4.15625 4.17481 4.18305 Alpha virt. eigenvalues -- 4.19550 4.20144 4.26329 4.29952 4.30515 Alpha virt. eigenvalues -- 4.37526 4.45555 4.55064 4.55962 4.66942 Alpha virt. eigenvalues -- 4.68270 4.73401 4.81857 4.81912 4.86792 Alpha virt. eigenvalues -- 5.08505 5.11315 5.30313 5.30823 5.40962 Alpha virt. eigenvalues -- 6.05594 6.82140 6.88146 7.05677 7.25285 Alpha virt. eigenvalues -- 7.30118 23.64461 23.76987 23.91417 23.94521 Alpha virt. eigenvalues -- 23.99147 24.02270 24.04627 24.06918 24.12178 Alpha virt. eigenvalues -- 24.13692 24.16033 24.18974 24.19985 24.20744 Alpha virt. eigenvalues -- 24.25845 50.06001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337814 -0.038654 0.096605 -0.101622 -0.024282 0.015851 2 C -0.038654 5.401676 0.077097 0.311446 -0.605951 -0.044721 3 C 0.096605 0.077097 7.059949 -0.770447 -0.021292 0.116159 4 C -0.101622 0.311446 -0.770447 8.476973 -0.077388 -0.092078 5 C -0.024282 -0.605951 -0.021292 -0.077388 6.088248 0.044712 6 C 0.015851 -0.044721 0.116159 -0.092078 0.044712 5.900188 7 C 0.000958 0.006330 0.134411 -0.014191 -0.132727 0.732575 8 C 0.001306 0.040962 -0.052239 -0.130046 0.061064 -0.798417 9 C 0.001306 0.002768 0.000758 -0.020091 -0.059166 -0.640723 10 C -0.001947 0.023355 -0.070017 0.200486 0.022759 -0.550732 11 C -0.009910 -0.029724 -0.035998 0.134943 -0.131971 0.706129 12 H -0.000302 -0.001072 -0.001250 -0.008076 -0.022663 -0.060202 13 H -0.000005 -0.000065 -0.000086 -0.000719 0.000577 0.037441 14 C -0.000024 -0.000864 0.001041 -0.006979 0.027161 -0.038457 15 O -0.000001 -0.000016 -0.000015 0.000016 -0.002935 0.023346 16 C -0.000016 0.000002 -0.000346 0.000510 -0.004587 0.014591 17 H 0.000000 0.000001 0.000007 -0.000076 0.000005 0.000645 18 H 0.000000 0.000000 -0.000000 0.000002 0.000007 -0.000556 19 H -0.000000 -0.000002 -0.000004 -0.000010 0.000011 0.004109 20 H -0.000002 0.000049 -0.000230 0.001384 0.001784 0.016755 21 H -0.000245 -0.001697 -0.000580 0.032670 -0.027387 -0.046632 22 C -0.099618 0.484643 -0.947579 -1.024611 -0.265893 -0.224015 23 C 0.100677 -0.031509 0.499476 -0.821325 0.139900 0.140573 24 H -0.009299 -0.074120 0.034012 -0.022348 0.021731 0.003001 25 H 0.000726 0.020045 -0.002583 0.003926 -0.066665 -0.013326 26 H 0.001062 0.023568 -0.031378 0.425123 -0.072896 -0.010290 27 H -0.009183 -0.076213 0.381470 0.001020 0.020215 0.003404 28 H 0.427117 -0.071000 -0.000976 0.001901 0.000065 0.000179 29 H 0.366238 0.026578 -0.029091 -0.002655 0.001830 -0.000130 30 H 0.444271 -0.088666 0.002775 0.018969 -0.002390 0.000016 7 8 9 10 11 12 1 C 0.000958 0.001306 0.001306 -0.001947 -0.009910 -0.000302 2 C 0.006330 0.040962 0.002768 0.023355 -0.029724 -0.001072 3 C 0.134411 -0.052239 0.000758 -0.070017 -0.035998 -0.001250 4 C -0.014191 -0.130046 -0.020091 0.200486 0.134943 -0.008076 5 C -0.132727 0.061064 -0.059166 0.022759 -0.131971 -0.022663 6 C 0.732575 -0.798417 -0.640723 -0.550732 0.706129 -0.060202 7 C 6.678466 0.242235 -0.359302 -0.715945 -0.508155 0.003599 8 C 0.242235 6.839387 0.771520 -0.581785 -0.696002 -0.002024 9 C -0.359302 0.771520 6.386645 0.094757 -0.479481 0.020238 10 C -0.715945 -0.581785 0.094757 6.916196 0.668600 -0.006510 11 C -0.508155 -0.696002 -0.479481 0.668600 6.419571 0.396493 12 H 0.003599 -0.002024 0.020238 -0.006510 0.396493 0.575179 13 H -0.002686 0.009737 -0.107021 0.394455 0.010871 -0.006408 14 C -0.147043 -0.081848 -0.539732 0.611765 0.039027 -0.003901 15 O 0.071335 0.039627 0.028157 -0.116692 -0.005134 0.000022 16 C -0.007562 -0.119129 0.084710 -0.039957 0.033825 0.001379 17 H 0.000453 0.006268 -0.003333 0.004967 -0.001041 -0.000014 18 H 0.001370 0.002999 -0.001906 -0.009608 -0.003894 -0.000001 19 H 0.000035 0.001240 -0.009051 0.000988 0.019411 0.000010 20 H -0.026411 0.408531 -0.054484 0.008281 -0.005217 0.000090 21 H 0.411856 -0.029584 0.009192 -0.000899 0.007252 -0.000449 22 C 0.032042 0.265764 0.026884 0.005496 0.059224 0.028739 23 C 0.008525 -0.068882 -0.005382 -0.101243 0.048952 -0.005644 24 H -0.000259 -0.000081 0.000018 -0.000079 0.000342 0.000060 25 H -0.005874 -0.001065 -0.002653 0.001126 0.013616 0.001179 26 H 0.010010 -0.000792 -0.002637 -0.001474 -0.005207 0.000091 27 H -0.000219 -0.000234 0.000019 -0.000045 0.000041 0.000001 28 H 0.000221 0.000017 0.000002 -0.000006 -0.000067 0.000001 29 H -0.000452 -0.000042 -0.000002 0.000028 0.000350 -0.000000 30 H 0.000049 0.000020 -0.000002 -0.000006 -0.000160 0.000000 13 14 15 16 17 18 1 C -0.000005 -0.000024 -0.000001 -0.000016 0.000000 0.000000 2 C -0.000065 -0.000864 -0.000016 0.000002 0.000001 0.000000 3 C -0.000086 0.001041 -0.000015 -0.000346 0.000007 -0.000000 4 C -0.000719 -0.006979 0.000016 0.000510 -0.000076 0.000002 5 C 0.000577 0.027161 -0.002935 -0.004587 0.000005 0.000007 6 C 0.037441 -0.038457 0.023346 0.014591 0.000645 -0.000556 7 C -0.002686 -0.147043 0.071335 -0.007562 0.000453 0.001370 8 C 0.009737 -0.081848 0.039627 -0.119129 0.006268 0.002999 9 C -0.107021 -0.539732 0.028157 0.084710 -0.003333 -0.001906 10 C 0.394455 0.611765 -0.116692 -0.039957 0.004967 -0.009608 11 C 0.010871 0.039027 -0.005134 0.033825 -0.001041 -0.003894 12 H -0.006408 -0.003901 0.000022 0.001379 -0.000014 -0.000001 13 H 0.585833 0.003460 0.000175 -0.018944 -0.000750 0.000104 14 C 0.003460 5.974385 0.145984 -0.220854 -0.035384 -0.051408 15 O 0.000175 0.145984 8.276802 -0.009406 0.002525 0.004038 16 C -0.018944 -0.220854 -0.009406 5.567594 0.392522 0.442803 17 H -0.000750 -0.035384 0.002525 0.392522 0.547672 -0.021731 18 H 0.000104 -0.051408 0.004038 0.442803 -0.021731 0.509523 19 H -0.000964 -0.041007 0.002483 0.389225 -0.033278 -0.021755 20 H -0.000406 -0.013388 0.008159 0.003822 0.000003 -0.000022 21 H 0.000117 -0.000776 0.000198 -0.000141 -0.000001 -0.000000 22 C 0.001236 -0.010416 0.000374 0.001664 -0.000008 -0.000009 23 C 0.000163 -0.000409 -0.000005 -0.000544 -0.000024 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000058 -0.000195 -0.000000 -0.000005 -0.000000 0.000000 26 H 0.000000 -0.000219 -0.000001 -0.000004 -0.000000 0.000000 27 H 0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000002 -0.000245 -0.099618 0.100677 -0.009299 2 C -0.000002 0.000049 -0.001697 0.484643 -0.031509 -0.074120 3 C -0.000004 -0.000230 -0.000580 -0.947579 0.499476 0.034012 4 C -0.000010 0.001384 0.032670 -1.024611 -0.821325 -0.022348 5 C 0.000011 0.001784 -0.027387 -0.265893 0.139900 0.021731 6 C 0.004109 0.016755 -0.046632 -0.224015 0.140573 0.003001 7 C 0.000035 -0.026411 0.411856 0.032042 0.008525 -0.000259 8 C 0.001240 0.408531 -0.029584 0.265764 -0.068882 -0.000081 9 C -0.009051 -0.054484 0.009192 0.026884 -0.005382 0.000018 10 C 0.000988 0.008281 -0.000899 0.005496 -0.101243 -0.000079 11 C 0.019411 -0.005217 0.007252 0.059224 0.048952 0.000342 12 H 0.000010 0.000090 -0.000449 0.028739 -0.005644 0.000060 13 H -0.000964 -0.000406 0.000117 0.001236 0.000163 0.000000 14 C -0.041007 -0.013388 -0.000776 -0.010416 -0.000409 0.000000 15 O 0.002483 0.008159 0.000198 0.000374 -0.000005 0.000000 16 C 0.389225 0.003822 -0.000141 0.001664 -0.000544 0.000000 17 H -0.033278 0.000003 -0.000001 -0.000008 -0.000024 0.000000 18 H -0.021755 -0.000022 -0.000000 -0.000009 0.000000 0.000000 19 H 0.547686 0.000005 -0.000000 0.000138 0.000040 -0.000000 20 H 0.000005 0.532511 -0.006095 -0.000248 -0.000249 0.000000 21 H -0.000000 -0.006095 0.573817 -0.016550 0.001153 0.000001 22 C 0.000138 -0.000248 -0.016550 9.099718 -1.288841 0.003352 23 C 0.000040 -0.000249 0.001153 -1.288841 7.420281 0.375067 24 H -0.000000 0.000000 0.000001 0.003352 0.375067 0.590285 25 H 0.000000 0.000000 0.000094 0.418338 -0.030829 -0.006838 26 H 0.000000 0.000050 0.001123 0.001620 -0.000883 0.000106 27 H -0.000000 0.000000 0.000063 -0.022018 0.033149 -0.000462 28 H 0.000000 0.000000 -0.000000 0.024925 -0.015898 0.003811 29 H -0.000000 -0.000000 0.000001 0.005391 -0.012953 0.000740 30 H -0.000000 0.000000 -0.000000 -0.007010 -0.001571 -0.000100 25 26 27 28 29 30 1 C 0.000726 0.001062 -0.009183 0.427117 0.366238 0.444271 2 C 0.020045 0.023568 -0.076213 -0.071000 0.026578 -0.088666 3 C -0.002583 -0.031378 0.381470 -0.000976 -0.029091 0.002775 4 C 0.003926 0.425123 0.001020 0.001901 -0.002655 0.018969 5 C -0.066665 -0.072896 0.020215 0.000065 0.001830 -0.002390 6 C -0.013326 -0.010290 0.003404 0.000179 -0.000130 0.000016 7 C -0.005874 0.010010 -0.000219 0.000221 -0.000452 0.000049 8 C -0.001065 -0.000792 -0.000234 0.000017 -0.000042 0.000020 9 C -0.002653 -0.002637 0.000019 0.000002 -0.000002 -0.000002 10 C 0.001126 -0.001474 -0.000045 -0.000006 0.000028 -0.000006 11 C 0.013616 -0.005207 0.000041 -0.000067 0.000350 -0.000160 12 H 0.001179 0.000091 0.000001 0.000001 -0.000000 0.000000 13 H 0.000058 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000195 -0.000219 -0.000001 0.000000 -0.000000 -0.000000 15 O -0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000005 -0.000004 -0.000000 -0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 0.000050 0.000000 0.000000 -0.000000 0.000000 21 H 0.000094 0.001123 0.000063 -0.000000 0.000001 -0.000000 22 C 0.418338 0.001620 -0.022018 0.024925 0.005391 -0.007010 23 C -0.030829 -0.000883 0.033149 -0.015898 -0.012953 -0.001571 24 H -0.006838 0.000106 -0.000462 0.003811 0.000740 -0.000100 25 H 0.580496 -0.000480 0.000105 -0.000051 0.000015 0.000021 26 H -0.000480 0.577315 -0.006869 0.000026 0.000000 -0.000050 27 H 0.000105 -0.006869 0.589521 -0.000121 0.000847 0.003782 28 H -0.000051 0.000026 -0.000121 0.563398 -0.032021 -0.025215 29 H 0.000015 0.000000 0.000847 -0.032021 0.564680 -0.032151 30 H 0.000021 -0.000050 0.003782 -0.025215 -0.032151 0.563540 Mulliken charges: 1 1 C -0.498822 2 C 0.645755 3 C -0.439649 4 C -0.516706 5 C 1.088123 6 C 0.760605 7 C -0.413646 8 C -0.128508 9 C 0.857992 10 C -0.756315 11 C -0.646685 12 H 0.091437 13 H 0.093829 14 C 0.390081 15 O -0.469036 16 C -0.511152 17 H 0.140572 18 H 0.150044 19 H 0.140692 20 H 0.125330 21 H 0.093500 22 C -0.552733 23 C -0.381767 24 H 0.081059 25 H 0.090817 26 H 0.093087 27 H 0.081726 28 H 0.123690 29 H 0.142799 30 H 0.123879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108453 2 C 0.645755 3 C -0.357922 4 C -0.423619 5 C 1.088123 6 C 0.760605 7 C -0.320146 8 C -0.003178 9 C 0.857992 10 C -0.662486 11 C -0.555248 14 C 0.390081 15 O -0.469036 16 C -0.079843 22 C -0.461916 23 C -0.300708 Electronic spatial extent (au): = 5576.7987 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2158 Y= 2.3266 Z= 0.5928 Tot= 4.0132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1328 YY= -89.6035 ZZ= -97.9257 XY= 12.8702 XZ= 3.4678 YZ= -1.4873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2454 YY= 5.2838 ZZ= -3.0384 XY= 12.8702 XZ= 3.4678 YZ= -1.4873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -109.9619 YYY= 0.2084 ZZZ= -0.6422 XYY= -8.1377 XXY= 64.5278 XXZ= 16.6015 XZZ= 9.7827 YZZ= -1.0737 YYZ= 0.2884 XYZ= 6.3822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6878.4910 YYYY= -658.3559 ZZZZ= -197.5301 XXXY= 321.4198 XXXZ= 85.9046 YYYX= -1.7358 YYYZ= -3.8872 ZZZX= 0.3059 ZZZY= 1.5641 XXYY= -1265.7398 XXZZ= -1179.5713 YYZZ= -145.1280 XXYZ= -38.6377 YYXZ= 0.4939 ZZXY= 2.6004 N-N= 9.534593443397D+02 E-N=-3.429937170023D+03 KE= 6.526420800832D+02 B after Tr= -0.001455 -0.016958 -0.014166 Rot= 0.999998 0.000353 -0.000220 -0.002089 Ang= 0.24 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,10,B12,11,A11,6,D10,0 C,9,B13,8,A12,7,D11,0 O,14,B14,9,A13,8,D12,0 C,14,B15,9,A14,8,D13,0 H,16,B16,14,A15,9,D14,0 H,16,B17,14,A16,9,D15,0 H,16,B18,14,A17,9,D16,0 H,8,B19,9,A18,10,D17,0 H,7,B20,8,A19,9,D18,0 C,5,B21,6,A20,7,D19,0 C,2,B22,3,A21,4,D20,0 H,23,B23,2,A22,3,D21,0 H,22,B24,23,A23,2,D22,0 H,4,B25,5,A24,6,D23,0 H,3,B26,4,A25,5,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.50712057 B2=1.39605273 B3=1.38827278 B4=1.39969726 B5=1.48079455 B6=1.40346597 B7=1.38341158 B8=1.39925006 B9=1.39787508 B10=1.40016865 B11=1.08310808 B12=1.08254708 B13=1.49556122 B14=1.21670059 B15=1.51643983 B16=1.09310792 B17=1.08778901 B18=1.09310433 B19=1.08248583 B20=1.08324092 B21=1.39963431 B22=1.3960306 B23=1.08482214 B24=1.08353065 B25=1.08347292 B26=1.08479183 B27=1.09155219 B28=1.09473271 B29=1.09155173 A1=121.16257458 A2=121.28765501 A3=121.07509107 A4=121.15263766 A5=121.05312026 A6=121.1217022 A7=120.80951464 A8=118.36918509 A9=117.8506783 A10=119.56367224 A11=118.83535959 A12=118.78492088 A13=120.70248867 A14=118.96422182 A15=110.95971405 A16=108.69021484 A17=110.95664967 A18=118.34021734 A19=119.41547468 A20=121.23719489 A21=117.66134265 A22=119.46570529 A23=119.26379939 A24=119.6274451 A25=119.24032764 A26=111.43072123 A27=110.99183409 A28=111.40243667 D1=178.452341 D2=0.37944527 D3=179.73091812 D4=38.00636022 D5=-179.98621684 D6=0.01273153 D7=-0.02295363 D8=-0.00349742 D9=-178.41546913 D10=-179.43395123 D11=-179.99914569 D12=0.1046266 D13=-179.90061255 D14=59.61925265 D15=179.95060033 D16=-59.72129179 D17=179.43263431 D18=178.46806719 D19=-142.21251301 D20=-0.42770928 D21=179.83136796 D22=178.69293174 D23=1.56835219 D24=-179.0567072 D25=151.10554381 D26=-89.30099332 D27=30.25315633 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\30-D ec-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone\\0,1\C,0.02158590 68,-0.0283867232,-0.13301359\C,0.0126301912,-0.0174547075,1.374040718\ C,1.2025417864,-0.0423027993,2.1037366703\C,1.1983564886,-0.0002863226 ,3.4913671706\C,-0.0020034615,0.0606674654,4.2087046443\C,-0.008672627 5,0.0996037531,5.6889721881\C,0.9608447788,0.825116417,6.3984678534\C, 0.9561214132,0.862234673,7.7813733223\C,-0.0184163807,0.1750138149,8.5 134281682\C,-0.9872771762,-0.5494737327,7.8130844676\C,-0.9817629135,- 0.5861812348,6.4260383242\H,-1.7278116069,-1.1758771518,5.9075856305\H ,-1.7509589841,-1.1005736904,8.3469263187\C,0.019206696,0.2461907472,1 0.0068208548\O,0.8795130637,0.890898206,10.5765449636\C,-1.0336383578, -0.4989039025,10.8042799443\H,-0.9993359431,-1.5706106576,10.591787821 4\H,-0.8495294359,-0.3346152313,11.8637128484\H,-2.0372263155,-0.14711 54379,10.5514298733\H,1.700594156,1.4307246666,8.3239182802\H,1.710803 6969,1.3857162795,5.85376582\C,-1.1948621039,0.0788900808,3.476767224\ C,-1.1849461941,0.0420254707,2.0890052906\H,-2.1268474281,0.065426241, 1.5513124934\H,-2.1423485448,0.1463631142,3.9980689613\H,2.1398986552, -0.0452209071,4.0255888446\H,2.1495564724,-0.1047666563,1.5783465563\H ,-0.8777239382,-0.499673714,-0.5337835545\H,0.0621661863,0.9901043367, -0.5323491616\H,0.8886089389,-0.5652338245,-0.5223096651\\Version=ES64 L-G16RevC.01\State=1-A\HF=-655.4591233\RMSD=8.140e-09\RMSF=4.062e-06\D ipole=-0.7475179,-0.573892,-1.2668272\Quadrupole=4.1001453,-2.3958781, -1.7042672,1.2409127,-7.9022177,-5.8633037\PG=C01 [X(C15H14O1)]\\@ The archive entry for this job was punched. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 8 hours 27 minutes 33.3 seconds. Elapsed time: 0 days 8 hours 29 minutes 27.0 seconds. File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 30 22:31:08 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-1704971/199047/Gau-1582924.chk" ------------------------------------------------------------ C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetophenone ------------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0215859068,-0.0283867232,-0.13301359 C,0,0.0126301912,-0.0174547075,1.374040718 C,0,1.2025417864,-0.0423027993,2.1037366703 C,0,1.1983564886,-0.0002863226,3.4913671706 C,0,-0.0020034615,0.0606674654,4.2087046443 C,0,-0.0086726275,0.0996037531,5.6889721881 C,0,0.9608447788,0.825116417,6.3984678534 C,0,0.9561214132,0.862234673,7.7813733223 C,0,-0.0184163807,0.1750138149,8.5134281682 C,0,-0.9872771762,-0.5494737327,7.8130844676 C,0,-0.9817629135,-0.5861812348,6.4260383242 H,0,-1.7278116069,-1.1758771518,5.9075856305 H,0,-1.7509589841,-1.1005736904,8.3469263187 C,0,0.019206696,0.2461907472,10.0068208548 O,0,0.8795130637,0.890898206,10.5765449636 C,0,-1.0336383578,-0.4989039025,10.8042799443 H,0,-0.9993359431,-1.5706106576,10.5917878214 H,0,-0.8495294359,-0.3346152313,11.8637128484 H,0,-2.0372263155,-0.1471154379,10.5514298733 H,0,1.700594156,1.4307246666,8.3239182802 H,0,1.7108036969,1.3857162795,5.85376582 C,0,-1.1948621039,0.0788900808,3.476767224 C,0,-1.1849461941,0.0420254707,2.0890052906 H,0,-2.1268474281,0.065426241,1.5513124934 H,0,-2.1423485448,0.1463631142,3.9980689613 H,0,2.1398986552,-0.0452209071,4.0255888446 H,0,2.1495564724,-0.1047666563,1.5783465563 H,0,-0.8777239382,-0.499673714,-0.5337835545 H,0,0.0621661863,0.9901043367,-0.5323491616 H,0,0.8886089389,-0.5652338245,-0.5223096651 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 calculate D2E/DX2 analytically ! ! R2 R(1,28) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,29) 1.0947 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3961 calculate D2E/DX2 analytically ! ! R6 R(2,23) 1.396 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3997 calculate D2E/DX2 analytically ! ! R10 R(4,26) 1.0835 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4808 calculate D2E/DX2 analytically ! ! R12 R(5,22) 1.3996 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4035 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.4002 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3834 calculate D2E/DX2 analytically ! ! R16 R(7,21) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3993 calculate D2E/DX2 analytically ! ! R18 R(8,20) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.3979 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4956 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3875 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.0825 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.0831 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.2167 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.5164 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.0931 calculate D2E/DX2 analytically ! ! R27 R(16,18) 1.0878 calculate D2E/DX2 analytically ! ! R28 R(16,19) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3883 calculate D2E/DX2 analytically ! ! R30 R(22,25) 1.0835 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,28) 111.4307 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 110.9918 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 111.4024 calculate D2E/DX2 analytically ! ! A4 A(28,1,29) 107.3554 calculate D2E/DX2 analytically ! ! A5 A(28,1,30) 108.1267 calculate D2E/DX2 analytically ! ! A6 A(29,1,30) 107.3392 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1626 calculate D2E/DX2 analytically ! ! A8 A(1,2,23) 121.1664 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 117.6613 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.2877 calculate D2E/DX2 analytically ! ! A11 A(2,3,27) 119.4696 calculate D2E/DX2 analytically ! ! A12 A(4,3,27) 119.2403 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0751 calculate D2E/DX2 analytically ! ! A14 A(3,4,26) 119.2723 calculate D2E/DX2 analytically ! ! A15 A(5,4,26) 119.6274 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.1526 calculate D2E/DX2 analytically ! ! A17 A(4,5,22) 117.6098 calculate D2E/DX2 analytically ! ! A18 A(6,5,22) 121.2372 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.0531 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 121.0962 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 117.8507 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.1217 calculate D2E/DX2 analytically ! ! A23 A(6,7,21) 119.445 calculate D2E/DX2 analytically ! ! A24 A(8,7,21) 119.4155 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.8095 calculate D2E/DX2 analytically ! ! A26 A(7,8,20) 120.848 calculate D2E/DX2 analytically ! ! A27 A(9,8,20) 118.3402 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 118.3692 calculate D2E/DX2 analytically ! ! A29 A(8,9,14) 118.7849 calculate D2E/DX2 analytically ! ! A30 A(10,9,14) 122.8459 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 120.7827 calculate D2E/DX2 analytically ! ! A32 A(9,10,13) 120.3794 calculate D2E/DX2 analytically ! ! A33 A(11,10,13) 118.8354 calculate D2E/DX2 analytically ! ! A34 A(6,11,10) 121.0662 calculate D2E/DX2 analytically ! ! A35 A(6,11,12) 119.5637 calculate D2E/DX2 analytically ! ! A36 A(10,11,12) 119.3515 calculate D2E/DX2 analytically ! ! A37 A(9,14,15) 120.7025 calculate D2E/DX2 analytically ! ! A38 A(9,14,16) 118.9642 calculate D2E/DX2 analytically ! ! A39 A(15,14,16) 120.3333 calculate D2E/DX2 analytically ! ! A40 A(14,16,17) 110.9597 calculate D2E/DX2 analytically ! ! A41 A(14,16,18) 108.6902 calculate D2E/DX2 analytically ! ! A42 A(14,16,19) 110.9566 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 109.3955 calculate D2E/DX2 analytically ! ! A44 A(17,16,19) 107.4197 calculate D2E/DX2 analytically ! ! A45 A(18,16,19) 109.3944 calculate D2E/DX2 analytically ! ! A46 A(5,22,23) 121.0856 calculate D2E/DX2 analytically ! ! A47 A(5,22,25) 119.6348 calculate D2E/DX2 analytically ! ! A48 A(23,22,25) 119.2638 calculate D2E/DX2 analytically ! ! A49 A(2,23,22) 121.279 calculate D2E/DX2 analytically ! ! A50 A(2,23,24) 119.4657 calculate D2E/DX2 analytically ! ! A51 A(22,23,24) 119.2544 calculate D2E/DX2 analytically ! ! D1 D(28,1,2,3) 151.1055 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,23) -30.0537 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) -89.301 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,23) 89.5397 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,3) 30.2532 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,23) -150.9061 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 178.4523 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,27) -2.1128 calculate D2E/DX2 analytically ! ! D9 D(23,2,3,4) -0.4277 calculate D2E/DX2 analytically ! ! D10 D(23,2,3,27) 179.0072 calculate D2E/DX2 analytically ! ! D11 D(1,2,23,22) -178.7109 calculate D2E/DX2 analytically ! ! D12 D(1,2,23,24) 0.9514 calculate D2E/DX2 analytically ! ! D13 D(3,2,23,22) 0.1691 calculate D2E/DX2 analytically ! ! D14 D(3,2,23,24) 179.8314 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.3794 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,26) 178.5484 calculate D2E/DX2 analytically ! ! D17 D(27,3,4,5) -179.0567 calculate D2E/DX2 analytically ! ! D18 D(27,3,4,26) -0.8877 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 179.7309 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,22) -0.0579 calculate D2E/DX2 analytically ! ! D21 D(26,4,5,6) 1.5684 calculate D2E/DX2 analytically ! ! D22 D(26,4,5,22) -178.2205 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 38.0064 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) -141.9758 calculate D2E/DX2 analytically ! ! D25 D(22,5,6,7) -142.2125 calculate D2E/DX2 analytically ! ! D26 D(22,5,6,11) 37.8053 calculate D2E/DX2 analytically ! ! D27 D(4,5,22,23) -0.1995 calculate D2E/DX2 analytically ! ! D28 D(4,5,22,25) -178.7432 calculate D2E/DX2 analytically ! ! D29 D(6,5,22,23) -179.9881 calculate D2E/DX2 analytically ! ! D30 D(6,5,22,25) 1.4681 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -179.9862 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,21) 1.5589 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) -0.0035 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,21) -178.4584 calculate D2E/DX2 analytically ! ! D35 D(5,6,11,10) 179.9879 calculate D2E/DX2 analytically ! ! D36 D(5,6,11,12) 1.5672 calculate D2E/DX2 analytically ! ! D37 D(7,6,11,10) 0.0052 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,12) -178.4155 calculate D2E/DX2 analytically ! ! D39 D(6,7,8,9) 0.0127 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,20) -179.4292 calculate D2E/DX2 analytically ! ! D41 D(21,7,8,9) 178.4681 calculate D2E/DX2 analytically ! ! D42 D(21,7,8,20) -0.9738 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,10) -0.023 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,14) -179.9991 calculate D2E/DX2 analytically ! ! D45 D(20,8,9,10) 179.4326 calculate D2E/DX2 analytically ! ! D46 D(20,8,9,14) -0.5436 calculate D2E/DX2 analytically ! ! D47 D(8,9,10,11) 0.0246 calculate D2E/DX2 analytically ! ! D48 D(8,9,10,13) 179.4335 calculate D2E/DX2 analytically ! ! D49 D(14,9,10,11) 179.9998 calculate D2E/DX2 analytically ! ! D50 D(14,9,10,13) -0.5914 calculate D2E/DX2 analytically ! ! D51 D(8,9,14,15) 0.1046 calculate D2E/DX2 analytically ! ! D52 D(8,9,14,16) -179.9006 calculate D2E/DX2 analytically ! ! D53 D(10,9,14,15) -179.8704 calculate D2E/DX2 analytically ! ! D54 D(10,9,14,16) 0.1243 calculate D2E/DX2 analytically ! ! D55 D(9,10,11,6) -0.0161 calculate D2E/DX2 analytically ! ! D56 D(9,10,11,12) 178.4078 calculate D2E/DX2 analytically ! ! D57 D(13,10,11,6) -179.434 calculate D2E/DX2 analytically ! ! D58 D(13,10,11,12) -1.01 calculate D2E/DX2 analytically ! ! D59 D(9,14,16,17) 59.6193 calculate D2E/DX2 analytically ! ! D60 D(9,14,16,18) 179.9506 calculate D2E/DX2 analytically ! ! D61 D(9,14,16,19) -59.7213 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,17) -120.386 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,18) -0.0546 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,19) 120.2735 calculate D2E/DX2 analytically ! ! D65 D(5,22,23,2) 0.1439 calculate D2E/DX2 analytically ! ! D66 D(5,22,23,24) -179.519 calculate D2E/DX2 analytically ! ! D67 D(25,22,23,2) 178.6929 calculate D2E/DX2 analytically ! ! D68 D(25,22,23,24) -0.97 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 0.021586 -0.028387 -0.133014 2 6 0 0.012630 -0.017455 1.374041 3 6 0 1.202542 -0.042303 2.103737 4 6 0 1.198356 -0.000286 3.491367 5 6 0 -0.002003 0.060667 4.208705 6 6 0 -0.008673 0.099604 5.688972 7 6 0 0.960845 0.825116 6.398468 8 6 0 0.956121 0.862235 7.781373 9 6 0 -0.018416 0.175014 8.513428 10 6 0 -0.987277 -0.549474 7.813084 11 6 0 -0.981763 -0.586181 6.426038 12 1 0 -1.727812 -1.175877 5.907586 13 1 0 -1.750959 -1.100574 8.346926 14 6 0 0.019207 0.246191 10.006821 15 8 0 0.879513 0.890898 10.576545 16 6 0 -1.033638 -0.498904 10.804280 17 1 0 -0.999336 -1.570611 10.591788 18 1 0 -0.849529 -0.334615 11.863713 19 1 0 -2.037226 -0.147115 10.551430 20 1 0 1.700594 1.430725 8.323918 21 1 0 1.710804 1.385716 5.853766 22 6 0 -1.194862 0.078890 3.476767 23 6 0 -1.184946 0.042025 2.089005 24 1 0 -2.126847 0.065426 1.551312 25 1 0 -2.142349 0.146363 3.998069 26 1 0 2.139899 -0.045221 4.025589 27 1 0 2.149556 -0.104767 1.578347 28 1 0 -0.877724 -0.499674 -0.533784 29 1 0 0.062166 0.990104 -0.532349 30 1 0 0.888609 -0.565234 -0.522310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507121 0.000000 3 C 2.529407 1.396053 0.000000 4 C 3.810737 2.426791 1.388273 0.000000 5 C 4.342696 2.835778 2.427431 1.399697 0.000000 6 C 5.823471 4.316572 3.786963 2.509256 1.480795 7 C 6.653640 5.182075 4.388115 3.031326 2.511279 8 C 8.018983 6.535896 5.754517 4.382553 3.784769 9 C 8.648926 7.142049 6.528561 5.170335 4.306273 10 C 8.026818 6.537901 6.135893 4.873996 3.786105 11 C 6.658754 5.180246 4.873324 3.702498 2.508966 12 H 6.392649 4.992405 4.933683 3.972730 2.719127 13 H 8.729312 7.273550 6.987168 5.786670 4.640281 14 C 10.143552 8.636808 7.996390 6.625880 5.801122 15 O 10.783124 9.287770 8.530164 7.148120 6.481955 16 C 10.998149 9.500310 8.994912 7.662187 6.699179 17 H 10.883111 9.402299 8.901180 7.596825 6.663294 18 H 12.032209 10.529821 9.977654 8.625647 7.711919 19 H 10.881642 9.404424 9.048238 7.767563 6.664493 20 H 8.744585 7.297071 6.411593 5.064937 4.659493 21 H 6.379238 4.992056 4.044785 2.786491 2.719502 22 C 3.810744 2.426681 2.765402 2.394572 1.399634 23 C 2.529436 1.396031 2.389022 2.765600 2.427514 24 H 2.731578 2.148408 3.376627 3.850339 3.402458 25 H 4.666797 3.399455 3.848686 3.382094 2.152391 26 H 4.667066 3.399522 2.138261 1.083473 2.152322 27 H 2.731821 2.148446 1.084792 2.139006 3.402258 28 H 1.091552 2.159875 3.390163 4.556461 4.855107 29 H 1.094733 2.156838 3.052093 4.296754 4.831725 30 H 1.091552 2.159524 2.695947 4.065060 4.854631 6 7 8 9 10 6 C 0.000000 7 C 1.403466 0.000000 8 C 2.427051 1.383412 0.000000 9 C 2.825479 2.419637 1.399250 0.000000 10 C 2.427101 2.772331 2.402233 1.397875 0.000000 11 C 1.400169 2.401301 2.773128 2.421704 1.387543 12 H 2.151763 3.387302 3.855966 3.396668 2.138153 13 H 3.397162 3.854692 3.391276 2.157904 1.082547 14 C 4.320426 3.773864 2.491974 1.495561 2.541372 15 O 5.030247 4.179386 2.796368 2.361190 3.632670 16 C 5.251204 5.014197 3.866498 2.594772 2.991982 17 H 5.273389 5.212077 4.200117 2.885998 2.960415 18 H 6.246840 5.872932 4.621506 3.489252 4.058661 19 H 5.274409 5.213517 4.201444 2.886661 2.960206 20 H 3.411219 2.149733 1.082486 2.137223 3.377394 21 H 2.153565 1.083241 2.135240 3.395557 3.855325 22 C 2.510244 3.706786 4.875448 5.173125 4.386523 23 C 3.787703 4.877409 6.136772 6.530826 5.757953 24 H 4.648447 5.797059 6.996661 7.275201 6.394256 25 H 2.722850 3.981511 4.942305 4.990028 4.046322 26 H 2.721062 2.788944 4.041129 4.984730 4.937471 27 H 4.647253 5.050870 6.390377 7.271433 6.993529 28 H 6.311662 7.293251 8.623202 9.112939 8.347735 29 H 6.285129 6.990785 8.362624 9.082783 8.550900 30 H 6.310875 7.059423 8.425757 9.111269 8.543886 11 12 13 14 15 11 C 0.000000 12 H 1.083108 0.000000 13 H 2.132152 2.440613 0.000000 14 C 3.810090 4.677401 2.775340 0.000000 15 O 4.782553 5.733139 3.982027 1.216701 0.000000 16 C 4.379419 4.991772 2.629666 1.516440 2.375618 17 H 4.280523 4.756915 2.413561 2.163419 3.096665 18 H 5.445096 6.079026 3.710398 2.130748 2.479571 19 H 4.280845 4.766485 2.418857 2.163378 3.096041 20 H 3.855502 4.938320 4.280329 2.657507 2.457624 21 H 3.386117 4.288209 4.937741 4.626866 4.820843 22 C 3.030830 2.786997 5.041709 6.644061 7.441051 23 C 4.387002 4.044693 6.386508 8.011459 8.776156 24 H 5.049630 4.547217 6.905159 8.725471 9.548530 25 H 2.789017 2.359325 4.540991 6.386500 7.277522 26 H 3.974867 4.447413 5.909865 6.352747 6.736462 27 H 5.791117 5.909617 7.875235 8.700617 9.141769 28 H 6.961137 6.532315 8.943748 10.604958 11.334062 29 H 7.210660 7.026255 9.300532 10.565480 11.139364 30 H 7.195712 6.968651 9.269156 10.596078 11.193971 16 17 18 19 20 16 C 0.000000 17 H 1.093108 0.000000 18 H 1.087789 1.779865 0.000000 19 H 1.093104 1.762153 1.779850 0.000000 20 H 4.165536 4.630429 4.706347 4.628465 0.000000 21 H 5.965848 6.207542 6.755317 6.202044 2.470584 22 C 7.352026 7.306340 8.404231 7.128219 5.805687 23 C 8.733356 8.656348 9.787710 8.507337 7.009206 24 H 9.334398 9.256246 10.398903 9.003073 7.898198 25 H 6.926046 6.908806 7.985679 6.560771 5.927121 26 H 7.498521 7.436167 8.393844 7.748894 4.565856 27 H 9.767595 9.659521 10.716161 9.901877 6.932679 28 H 11.339135 11.177658 12.398627 11.151264 9.425128 29 H 11.486387 11.464313 12.499937 11.338028 9.017320 30 H 11.488737 11.318051 12.509511 11.461372 9.104884 21 22 23 24 25 21 H 0.000000 22 C 3.975023 0.000000 23 C 4.936020 1.388287 0.000000 24 H 5.914544 2.139195 1.084822 0.000000 25 H 4.452683 1.083531 2.138231 2.448144 0.000000 26 H 2.360918 3.381899 3.848709 4.933499 4.286619 27 H 4.548984 3.850048 3.376570 4.279875 4.933414 28 H 7.145345 4.064459 2.695709 2.495450 4.749140 29 H 6.607343 4.299238 3.053791 3.160452 5.108471 30 H 6.718374 4.555037 3.389301 3.713572 5.488797 26 27 28 29 30 26 H 0.000000 27 H 2.447986 0.000000 28 H 5.486388 3.712340 0.000000 29 H 5.115043 3.164013 1.761486 0.000000 30 H 4.745474 2.492945 1.767586 1.761302 0.000000 Stoichiometry C15H14O Framework group C1[X(C15H14O)] Deg. of freedom 84 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 -5.811642 0.041642 -0.005185 2 6 0 -4.304674 0.034174 0.014901 3 6 0 -3.593974 -1.070181 0.488470 4 6 0 -2.205915 -1.092505 0.478707 5 6 0 -1.469179 -0.002950 -0.000087 6 6 0 0.011475 -0.022563 -0.005828 7 6 0 0.718774 -1.195584 -0.311552 8 6 0 2.102030 -1.215581 -0.317057 9 6 0 2.836641 -0.063169 -0.016735 10 6 0 2.138500 1.108795 0.288478 11 6 0 0.751099 1.127938 0.293797 12 1 0 0.233768 2.041837 0.558901 13 1 0 2.674131 2.016767 0.534634 14 6 0 4.330309 -0.135889 -0.036030 15 8 0 4.898117 -1.176642 -0.309503 16 6 0 5.130480 1.110040 0.291040 17 1 0 4.898388 1.471105 1.296351 18 1 0 6.189712 0.870355 0.228876 19 1 0 4.899456 1.917824 -0.408239 20 1 0 2.643092 -2.120459 -0.562461 21 1 0 0.172666 -2.094165 -0.571800 22 6 0 -2.182193 1.106585 -0.468614 23 6 0 -3.570380 1.121694 -0.461558 24 1 0 -4.092981 1.994195 -0.839008 25 1 0 -1.645222 1.959892 -0.865563 26 1 0 -1.687162 -1.956782 0.875992 27 1 0 -4.134936 -1.924846 0.880493 28 1 0 -6.206846 1.054056 0.096398 29 1 0 -6.193312 -0.364904 -0.947251 30 1 0 -6.223783 -0.566404 0.802222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2342676 0.2019857 0.1887690 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 953.4593443397 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 516 RedAO= T EigKep= 1.05D-06 NBF= 516 NBsUse= 513 1.00D-06 EigRej= 6.52D-07 NBFU= 513 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199047/Gau-1582924.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) = -655.459123345 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 513 NBasis= 516 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 513 NOA= 56 NOB= 56 NVA= 457 NVB= 457 **** Warning!!: The largest alpha MO coefficient is 0.20210650D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.75D-14 1.08D-09 XBig12= 3.98D+02 1.48D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.75D-14 1.08D-09 XBig12= 6.79D+01 1.12D+00. 90 vectors produced by pass 2 Test12= 2.75D-14 1.08D-09 XBig12= 9.07D-01 1.01D-01. 90 vectors produced by pass 3 Test12= 2.75D-14 1.08D-09 XBig12= 3.74D-03 6.02D-03. 90 vectors produced by pass 4 Test12= 2.75D-14 1.08D-09 XBig12= 1.04D-05 2.18D-04. 83 vectors produced by pass 5 Test12= 2.75D-14 1.08D-09 XBig12= 1.70D-08 9.03D-06. 31 vectors produced by pass 6 Test12= 2.75D-14 1.08D-09 XBig12= 2.34D-11 3.84D-07. 3 vectors produced by pass 7 Test12= 2.75D-14 1.08D-09 XBig12= 3.41D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 567 with 93 vectors. Isotropic polarizability for W= 0.000000 195.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11066 -10.26307 -10.20081 -10.19225 -10.19144 Alpha occ. eigenvalues -- -10.19121 -10.18869 -10.18576 -10.18416 -10.18352 Alpha occ. eigenvalues -- -10.18280 -10.18253 -10.17967 -10.17948 -10.17510 Alpha occ. eigenvalues -- -10.17496 -1.04479 -0.88549 -0.86563 -0.80646 Alpha occ. eigenvalues -- -0.77078 -0.76380 -0.75612 -0.73905 -0.69693 Alpha occ. eigenvalues -- -0.63841 -0.63284 -0.60685 -0.59043 -0.56274 Alpha occ. eigenvalues -- -0.53314 -0.49323 -0.48758 -0.47335 -0.46470 Alpha occ. eigenvalues -- -0.45393 -0.45003 -0.44349 -0.43778 -0.43172 Alpha occ. eigenvalues -- -0.42878 -0.42418 -0.40150 -0.40020 -0.38939 Alpha occ. eigenvalues -- -0.38072 -0.37247 -0.36100 -0.35636 -0.35391 Alpha occ. eigenvalues -- -0.34508 -0.28526 -0.27040 -0.26620 -0.25768 Alpha occ. eigenvalues -- -0.23763 Alpha virt. eigenvalues -- -0.07304 -0.02761 -0.02299 -0.01976 -0.00410 Alpha virt. eigenvalues -- 0.00282 0.01340 0.01661 0.02924 0.03037 Alpha virt. eigenvalues -- 0.03375 0.03896 0.04144 0.04715 0.04917 Alpha virt. eigenvalues -- 0.05227 0.05586 0.05959 0.06812 0.07558 Alpha virt. eigenvalues -- 0.07876 0.08245 0.08356 0.09145 0.09930 Alpha virt. eigenvalues -- 0.10101 0.10734 0.10979 0.11339 0.11721 Alpha virt. eigenvalues -- 0.12492 0.12632 0.13292 0.13719 0.14217 Alpha virt. eigenvalues -- 0.14561 0.14886 0.15121 0.15423 0.15789 Alpha virt. eigenvalues -- 0.16010 0.16782 0.17213 0.17720 0.18202 Alpha virt. eigenvalues -- 0.18773 0.18865 0.19047 0.19287 0.19859 Alpha virt. eigenvalues -- 0.20189 0.20628 0.20647 0.20959 0.21431 Alpha virt. eigenvalues -- 0.21515 0.21875 0.22217 0.22636 0.22843 Alpha virt. eigenvalues -- 0.23189 0.23951 0.24039 0.24279 0.24618 Alpha virt. eigenvalues -- 0.24985 0.25694 0.25727 0.26356 0.26541 Alpha virt. eigenvalues -- 0.27089 0.27578 0.28101 0.28247 0.29173 Alpha virt. eigenvalues -- 0.29423 0.29552 0.29856 0.30345 0.30469 Alpha virt. eigenvalues -- 0.30761 0.31589 0.32055 0.32563 0.33248 Alpha virt. eigenvalues -- 0.33853 0.34994 0.35158 0.36285 0.37940 Alpha virt. eigenvalues -- 0.38558 0.39813 0.40612 0.41944 0.42262 Alpha virt. eigenvalues -- 0.43478 0.45604 0.45822 0.46488 0.47167 Alpha virt. eigenvalues -- 0.49250 0.49665 0.50543 0.51120 0.51463 Alpha virt. eigenvalues -- 0.51787 0.52386 0.53003 0.53079 0.53303 Alpha virt. eigenvalues -- 0.53514 0.53938 0.54903 0.55290 0.55845 Alpha virt. eigenvalues -- 0.56698 0.56801 0.57340 0.58020 0.58454 Alpha virt. eigenvalues -- 0.59270 0.59572 0.60352 0.60474 0.61923 Alpha virt. eigenvalues -- 0.62286 0.62900 0.63119 0.63636 0.63983 Alpha virt. eigenvalues -- 0.64760 0.65255 0.66176 0.66412 0.66960 Alpha virt. eigenvalues -- 0.67455 0.67785 0.68287 0.68659 0.69044 Alpha virt. eigenvalues -- 0.69674 0.70271 0.70933 0.71762 0.71970 Alpha virt. eigenvalues -- 0.72603 0.72760 0.73721 0.73841 0.74654 Alpha virt. eigenvalues -- 0.75831 0.76521 0.77242 0.77814 0.78684 Alpha virt. eigenvalues -- 0.79540 0.79875 0.80278 0.80675 0.81168 Alpha virt. eigenvalues -- 0.81935 0.82123 0.83596 0.83983 0.84401 Alpha virt. eigenvalues -- 0.84823 0.85500 0.86509 0.87380 0.89075 Alpha virt. eigenvalues -- 0.89283 0.89330 0.90277 0.91516 0.93468 Alpha virt. eigenvalues -- 0.93709 0.95068 0.95984 0.98201 0.99076 Alpha virt. eigenvalues -- 0.99935 1.01328 1.02209 1.03182 1.05018 Alpha virt. eigenvalues -- 1.05320 1.05662 1.07205 1.08490 1.10244 Alpha virt. eigenvalues -- 1.10766 1.11501 1.12255 1.12721 1.14268 Alpha virt. eigenvalues -- 1.14665 1.16502 1.17152 1.18275 1.19268 Alpha virt. eigenvalues -- 1.20143 1.21020 1.21200 1.22118 1.22458 Alpha virt. eigenvalues -- 1.24411 1.25309 1.26941 1.27432 1.28055 Alpha virt. eigenvalues -- 1.28849 1.29761 1.31036 1.31432 1.33044 Alpha virt. eigenvalues -- 1.33646 1.34548 1.34625 1.36530 1.36873 Alpha virt. eigenvalues -- 1.37742 1.39485 1.40192 1.41646 1.42371 Alpha virt. eigenvalues -- 1.43036 1.43530 1.44751 1.45092 1.45271 Alpha virt. eigenvalues -- 1.48990 1.50842 1.51947 1.54082 1.56788 Alpha virt. eigenvalues -- 1.57866 1.60214 1.62768 1.63573 1.64724 Alpha virt. eigenvalues -- 1.65085 1.68357 1.68801 1.69299 1.71317 Alpha virt. eigenvalues -- 1.71845 1.73557 1.75682 1.77659 1.77945 Alpha virt. eigenvalues -- 1.78212 1.78702 1.79865 1.82092 1.83044 Alpha virt. eigenvalues -- 1.83572 1.85926 1.87509 1.89094 1.89981 Alpha virt. eigenvalues -- 1.93407 1.94583 1.97750 1.98051 1.98579 Alpha virt. eigenvalues -- 2.00132 2.01471 2.03076 2.09633 2.14217 Alpha virt. eigenvalues -- 2.16681 2.20867 2.23266 2.23540 2.23783 Alpha virt. eigenvalues -- 2.25837 2.28594 2.29681 2.30548 2.34504 Alpha virt. eigenvalues -- 2.35053 2.35635 2.36949 2.38121 2.39233 Alpha virt. eigenvalues -- 2.44729 2.45966 2.49348 2.51449 2.54859 Alpha virt. eigenvalues -- 2.56772 2.58732 2.62420 2.62806 2.64104 Alpha virt. eigenvalues -- 2.65444 2.67153 2.67265 2.67494 2.71722 Alpha virt. eigenvalues -- 2.73683 2.74590 2.75467 2.75985 2.76602 Alpha virt. eigenvalues -- 2.77193 2.78516 2.80502 2.81307 2.82104 Alpha virt. eigenvalues -- 2.84982 2.87731 2.88197 2.88281 2.88976 Alpha virt. eigenvalues -- 2.90685 2.92439 2.93254 2.94852 2.95595 Alpha virt. eigenvalues -- 3.00650 3.01492 3.03169 3.05042 3.07999 Alpha virt. eigenvalues -- 3.08407 3.09453 3.10214 3.10788 3.11677 Alpha virt. eigenvalues -- 3.12976 3.13960 3.14193 3.15961 3.17227 Alpha virt. eigenvalues -- 3.18270 3.20515 3.22446 3.23967 3.24977 Alpha virt. eigenvalues -- 3.26669 3.28985 3.29854 3.30131 3.30875 Alpha virt. eigenvalues -- 3.32467 3.33889 3.34715 3.35438 3.36305 Alpha virt. eigenvalues -- 3.36627 3.37537 3.37961 3.40021 3.41844 Alpha virt. eigenvalues -- 3.43104 3.44154 3.44858 3.45568 3.47207 Alpha virt. eigenvalues -- 3.48873 3.49493 3.49644 3.51535 3.52322 Alpha virt. eigenvalues -- 3.52800 3.54175 3.54784 3.55225 3.55783 Alpha virt. eigenvalues -- 3.56318 3.57561 3.58826 3.60579 3.61618 Alpha virt. eigenvalues -- 3.61861 3.62845 3.64232 3.65716 3.65946 Alpha virt. eigenvalues -- 3.66569 3.67670 3.68046 3.69449 3.70266 Alpha virt. eigenvalues -- 3.72532 3.73196 3.74226 3.74701 3.78264 Alpha virt. eigenvalues -- 3.78928 3.79595 3.81468 3.82249 3.83310 Alpha virt. eigenvalues -- 3.83994 3.85816 3.88227 3.88828 3.90322 Alpha virt. eigenvalues -- 3.92917 3.95864 3.96897 3.98277 4.01059 Alpha virt. eigenvalues -- 4.02986 4.04234 4.07915 4.09610 4.11160 Alpha virt. eigenvalues -- 4.12194 4.14513 4.15625 4.17481 4.18305 Alpha virt. eigenvalues -- 4.19550 4.20144 4.26329 4.29952 4.30515 Alpha virt. eigenvalues -- 4.37526 4.45555 4.55064 4.55962 4.66942 Alpha virt. eigenvalues -- 4.68270 4.73401 4.81857 4.81912 4.86792 Alpha virt. eigenvalues -- 5.08505 5.11315 5.30313 5.30823 5.40962 Alpha virt. eigenvalues -- 6.05594 6.82140 6.88146 7.05677 7.25285 Alpha virt. eigenvalues -- 7.30118 23.64461 23.76987 23.91417 23.94521 Alpha virt. eigenvalues -- 23.99147 24.02270 24.04627 24.06918 24.12178 Alpha virt. eigenvalues -- 24.13692 24.16033 24.18974 24.19985 24.20744 Alpha virt. eigenvalues -- 24.25845 50.06001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337814 -0.038655 0.096605 -0.101622 -0.024282 0.015851 2 C -0.038655 5.401676 0.077097 0.311445 -0.605951 -0.044721 3 C 0.096605 0.077097 7.059950 -0.770447 -0.021292 0.116159 4 C -0.101622 0.311445 -0.770447 8.476974 -0.077388 -0.092078 5 C -0.024282 -0.605951 -0.021292 -0.077388 6.088248 0.044711 6 C 0.015851 -0.044721 0.116159 -0.092078 0.044711 5.900188 7 C 0.000958 0.006330 0.134411 -0.014191 -0.132727 0.732575 8 C 0.001306 0.040962 -0.052239 -0.130047 0.061064 -0.798417 9 C 0.001306 0.002768 0.000758 -0.020091 -0.059166 -0.640723 10 C -0.001947 0.023355 -0.070017 0.200486 0.022760 -0.550732 11 C -0.009910 -0.029724 -0.035998 0.134943 -0.131971 0.706129 12 H -0.000302 -0.001072 -0.001250 -0.008076 -0.022663 -0.060202 13 H -0.000005 -0.000065 -0.000086 -0.000719 0.000577 0.037441 14 C -0.000024 -0.000864 0.001041 -0.006979 0.027161 -0.038457 15 O -0.000001 -0.000016 -0.000015 0.000016 -0.002935 0.023346 16 C -0.000016 0.000002 -0.000346 0.000510 -0.004587 0.014591 17 H 0.000000 0.000001 0.000007 -0.000076 0.000005 0.000645 18 H 0.000000 0.000000 -0.000000 0.000002 0.000007 -0.000556 19 H -0.000000 -0.000002 -0.000004 -0.000010 0.000011 0.004109 20 H -0.000002 0.000049 -0.000230 0.001384 0.001784 0.016755 21 H -0.000245 -0.001697 -0.000580 0.032670 -0.027387 -0.046632 22 C -0.099618 0.484642 -0.947578 -1.024611 -0.265893 -0.224015 23 C 0.100677 -0.031508 0.499476 -0.821324 0.139900 0.140573 24 H -0.009299 -0.074120 0.034012 -0.022348 0.021731 0.003001 25 H 0.000726 0.020045 -0.002583 0.003926 -0.066665 -0.013326 26 H 0.001062 0.023568 -0.031378 0.425123 -0.072896 -0.010290 27 H -0.009183 -0.076212 0.381470 0.001020 0.020215 0.003404 28 H 0.427117 -0.071000 -0.000976 0.001901 0.000065 0.000179 29 H 0.366238 0.026578 -0.029091 -0.002655 0.001831 -0.000130 30 H 0.444271 -0.088666 0.002775 0.018969 -0.002390 0.000016 7 8 9 10 11 12 1 C 0.000958 0.001306 0.001306 -0.001947 -0.009910 -0.000302 2 C 0.006330 0.040962 0.002768 0.023355 -0.029724 -0.001072 3 C 0.134411 -0.052239 0.000758 -0.070017 -0.035998 -0.001250 4 C -0.014191 -0.130047 -0.020091 0.200486 0.134943 -0.008076 5 C -0.132727 0.061064 -0.059166 0.022760 -0.131971 -0.022663 6 C 0.732575 -0.798417 -0.640723 -0.550732 0.706129 -0.060202 7 C 6.678466 0.242235 -0.359302 -0.715945 -0.508155 0.003599 8 C 0.242235 6.839387 0.771520 -0.581785 -0.696002 -0.002024 9 C -0.359302 0.771520 6.386644 0.094757 -0.479481 0.020238 10 C -0.715945 -0.581785 0.094757 6.916195 0.668600 -0.006510 11 C -0.508155 -0.696002 -0.479481 0.668600 6.419571 0.396493 12 H 0.003599 -0.002024 0.020238 -0.006510 0.396493 0.575179 13 H -0.002686 0.009737 -0.107021 0.394455 0.010871 -0.006408 14 C -0.147043 -0.081848 -0.539732 0.611765 0.039027 -0.003901 15 O 0.071335 0.039627 0.028157 -0.116692 -0.005134 0.000022 16 C -0.007562 -0.119129 0.084710 -0.039957 0.033825 0.001379 17 H 0.000453 0.006268 -0.003333 0.004967 -0.001041 -0.000014 18 H 0.001370 0.002999 -0.001906 -0.009608 -0.003894 -0.000001 19 H 0.000035 0.001240 -0.009051 0.000988 0.019411 0.000010 20 H -0.026411 0.408531 -0.054484 0.008281 -0.005217 0.000090 21 H 0.411856 -0.029584 0.009192 -0.000899 0.007252 -0.000449 22 C 0.032042 0.265764 0.026884 0.005496 0.059224 0.028739 23 C 0.008525 -0.068882 -0.005382 -0.101243 0.048952 -0.005644 24 H -0.000259 -0.000081 0.000018 -0.000079 0.000342 0.000060 25 H -0.005874 -0.001065 -0.002653 0.001126 0.013616 0.001179 26 H 0.010010 -0.000792 -0.002637 -0.001474 -0.005207 0.000091 27 H -0.000219 -0.000234 0.000019 -0.000045 0.000041 0.000001 28 H 0.000221 0.000017 0.000002 -0.000006 -0.000067 0.000001 29 H -0.000452 -0.000042 -0.000002 0.000028 0.000350 -0.000000 30 H 0.000049 0.000020 -0.000002 -0.000006 -0.000160 0.000000 13 14 15 16 17 18 1 C -0.000005 -0.000024 -0.000001 -0.000016 0.000000 0.000000 2 C -0.000065 -0.000864 -0.000016 0.000002 0.000001 0.000000 3 C -0.000086 0.001041 -0.000015 -0.000346 0.000007 -0.000000 4 C -0.000719 -0.006979 0.000016 0.000510 -0.000076 0.000002 5 C 0.000577 0.027161 -0.002935 -0.004587 0.000005 0.000007 6 C 0.037441 -0.038457 0.023346 0.014591 0.000645 -0.000556 7 C -0.002686 -0.147043 0.071335 -0.007562 0.000453 0.001370 8 C 0.009737 -0.081848 0.039627 -0.119129 0.006268 0.002999 9 C -0.107021 -0.539732 0.028157 0.084710 -0.003333 -0.001906 10 C 0.394455 0.611765 -0.116692 -0.039957 0.004967 -0.009608 11 C 0.010871 0.039027 -0.005134 0.033825 -0.001041 -0.003894 12 H -0.006408 -0.003901 0.000022 0.001379 -0.000014 -0.000001 13 H 0.585833 0.003460 0.000175 -0.018944 -0.000750 0.000104 14 C 0.003460 5.974384 0.145984 -0.220854 -0.035384 -0.051408 15 O 0.000175 0.145984 8.276803 -0.009406 0.002525 0.004038 16 C -0.018944 -0.220854 -0.009406 5.567594 0.392522 0.442803 17 H -0.000750 -0.035384 0.002525 0.392522 0.547672 -0.021731 18 H 0.000104 -0.051408 0.004038 0.442803 -0.021731 0.509523 19 H -0.000964 -0.041007 0.002483 0.389225 -0.033278 -0.021755 20 H -0.000406 -0.013388 0.008159 0.003822 0.000003 -0.000022 21 H 0.000117 -0.000776 0.000198 -0.000141 -0.000001 -0.000000 22 C 0.001236 -0.010416 0.000374 0.001664 -0.000008 -0.000009 23 C 0.000163 -0.000409 -0.000005 -0.000544 -0.000024 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000058 -0.000195 -0.000000 -0.000005 -0.000000 0.000000 26 H 0.000000 -0.000219 -0.000001 -0.000004 -0.000000 0.000000 27 H 0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000002 -0.000245 -0.099618 0.100677 -0.009299 2 C -0.000002 0.000049 -0.001697 0.484642 -0.031508 -0.074120 3 C -0.000004 -0.000230 -0.000580 -0.947578 0.499476 0.034012 4 C -0.000010 0.001384 0.032670 -1.024611 -0.821324 -0.022348 5 C 0.000011 0.001784 -0.027387 -0.265893 0.139900 0.021731 6 C 0.004109 0.016755 -0.046632 -0.224015 0.140573 0.003001 7 C 0.000035 -0.026411 0.411856 0.032042 0.008525 -0.000259 8 C 0.001240 0.408531 -0.029584 0.265764 -0.068882 -0.000081 9 C -0.009051 -0.054484 0.009192 0.026884 -0.005382 0.000018 10 C 0.000988 0.008281 -0.000899 0.005496 -0.101243 -0.000079 11 C 0.019411 -0.005217 0.007252 0.059224 0.048952 0.000342 12 H 0.000010 0.000090 -0.000449 0.028739 -0.005644 0.000060 13 H -0.000964 -0.000406 0.000117 0.001236 0.000163 0.000000 14 C -0.041007 -0.013388 -0.000776 -0.010416 -0.000409 0.000000 15 O 0.002483 0.008159 0.000198 0.000374 -0.000005 0.000000 16 C 0.389225 0.003822 -0.000141 0.001664 -0.000544 0.000000 17 H -0.033278 0.000003 -0.000001 -0.000008 -0.000024 0.000000 18 H -0.021755 -0.000022 -0.000000 -0.000009 0.000000 0.000000 19 H 0.547686 0.000005 -0.000000 0.000138 0.000040 -0.000000 20 H 0.000005 0.532511 -0.006095 -0.000248 -0.000249 0.000000 21 H -0.000000 -0.006095 0.573817 -0.016550 0.001153 0.000001 22 C 0.000138 -0.000248 -0.016550 9.099716 -1.288840 0.003352 23 C 0.000040 -0.000249 0.001153 -1.288840 7.420279 0.375068 24 H -0.000000 0.000000 0.000001 0.003352 0.375068 0.590285 25 H 0.000000 0.000000 0.000094 0.418339 -0.030829 -0.006838 26 H 0.000000 0.000050 0.001123 0.001620 -0.000883 0.000106 27 H -0.000000 0.000000 0.000063 -0.022018 0.033149 -0.000462 28 H 0.000000 0.000000 -0.000000 0.024925 -0.015898 0.003811 29 H -0.000000 -0.000000 0.000001 0.005391 -0.012953 0.000740 30 H -0.000000 0.000000 -0.000000 -0.007010 -0.001571 -0.000100 25 26 27 28 29 30 1 C 0.000726 0.001062 -0.009183 0.427117 0.366238 0.444271 2 C 0.020045 0.023568 -0.076212 -0.071000 0.026578 -0.088666 3 C -0.002583 -0.031378 0.381470 -0.000976 -0.029091 0.002775 4 C 0.003926 0.425123 0.001020 0.001901 -0.002655 0.018969 5 C -0.066665 -0.072896 0.020215 0.000065 0.001831 -0.002390 6 C -0.013326 -0.010290 0.003404 0.000179 -0.000130 0.000016 7 C -0.005874 0.010010 -0.000219 0.000221 -0.000452 0.000049 8 C -0.001065 -0.000792 -0.000234 0.000017 -0.000042 0.000020 9 C -0.002653 -0.002637 0.000019 0.000002 -0.000002 -0.000002 10 C 0.001126 -0.001474 -0.000045 -0.000006 0.000028 -0.000006 11 C 0.013616 -0.005207 0.000041 -0.000067 0.000350 -0.000160 12 H 0.001179 0.000091 0.000001 0.000001 -0.000000 0.000000 13 H 0.000058 0.000000 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000195 -0.000219 -0.000001 0.000000 -0.000000 -0.000000 15 O -0.000000 -0.000001 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000005 -0.000004 -0.000000 -0.000000 -0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 0.000050 0.000000 0.000000 -0.000000 0.000000 21 H 0.000094 0.001123 0.000063 -0.000000 0.000001 -0.000000 22 C 0.418339 0.001620 -0.022018 0.024925 0.005391 -0.007010 23 C -0.030829 -0.000883 0.033149 -0.015898 -0.012953 -0.001571 24 H -0.006838 0.000106 -0.000462 0.003811 0.000740 -0.000100 25 H 0.580496 -0.000480 0.000105 -0.000051 0.000015 0.000021 26 H -0.000480 0.577315 -0.006869 0.000026 0.000000 -0.000050 27 H 0.000105 -0.006869 0.589521 -0.000121 0.000847 0.003782 28 H -0.000051 0.000026 -0.000121 0.563398 -0.032021 -0.025215 29 H 0.000015 0.000000 0.000847 -0.032021 0.564680 -0.032151 30 H 0.000021 -0.000050 0.003782 -0.025215 -0.032151 0.563540 Mulliken charges: 1 1 C -0.498822 2 C 0.645755 3 C -0.439649 4 C -0.516707 5 C 1.088123 6 C 0.760605 7 C -0.413646 8 C -0.128508 9 C 0.857992 10 C -0.756315 11 C -0.646685 12 H 0.091437 13 H 0.093829 14 C 0.390081 15 O -0.469037 16 C -0.511151 17 H 0.140572 18 H 0.150044 19 H 0.140692 20 H 0.125330 21 H 0.093500 22 C -0.552733 23 C -0.381767 24 H 0.081059 25 H 0.090817 26 H 0.093087 27 H 0.081726 28 H 0.123690 29 H 0.142799 30 H 0.123879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.108453 2 C 0.645755 3 C -0.357923 4 C -0.423620 5 C 1.088123 6 C 0.760605 7 C -0.320146 8 C -0.003178 9 C 0.857992 10 C -0.662486 11 C -0.555248 14 C 0.390081 15 O -0.469037 16 C -0.079843 22 C -0.461915 23 C -0.300708 APT charges: 1 1 C 0.067763 2 C 0.094466 3 C -0.087131 4 C -0.037439 5 C -0.011795 6 C 0.270518 7 C -0.173010 8 C 0.061433 9 C -0.438605 10 C 0.074117 11 C -0.188245 12 H 0.041809 13 H 0.038743 14 C 1.172577 15 O -0.835362 16 C -0.127233 17 H 0.013822 18 H 0.013575 19 H 0.013313 20 H 0.074373 21 H 0.041377 22 C -0.036486 23 C -0.088518 24 H 0.017765 25 H 0.041153 26 H 0.042705 27 H 0.017692 28 H -0.018740 29 H -0.036330 30 H -0.018305 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005612 2 C 0.094466 3 C -0.069440 4 C 0.005265 5 C -0.011795 6 C 0.270518 7 C -0.131633 8 C 0.135806 9 C -0.438605 10 C 0.112860 11 C -0.146436 14 C 1.172577 15 O -0.835362 16 C -0.086523 22 C 0.004666 23 C -0.070753 Electronic spatial extent (au): = 5576.7987 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2158 Y= 2.3266 Z= 0.5928 Tot= 4.0132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.1328 YY= -89.6035 ZZ= -97.9257 XY= 12.8702 XZ= 3.4679 YZ= -1.4873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2454 YY= 5.2838 ZZ= -3.0384 XY= 12.8702 XZ= 3.4679 YZ= -1.4873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -109.9620 YYY= 0.2084 ZZZ= -0.6422 XYY= -8.1378 XXY= 64.5280 XXZ= 16.6015 XZZ= 9.7827 YZZ= -1.0737 YYZ= 0.2884 XYZ= 6.3822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6878.4917 YYYY= -658.3559 ZZZZ= -197.5301 XXXY= 321.4199 XXXZ= 85.9049 YYYX= -1.7358 YYYZ= -3.8872 ZZZX= 0.3059 ZZZY= 1.5641 XXYY= -1265.7399 XXZZ= -1179.5713 YYZZ= -145.1280 XXYZ= -38.6377 YYXZ= 0.4939 ZZXY= 2.6004 N-N= 9.534593443397D+02 E-N=-3.429937174178D+03 KE= 6.526420825468D+02 Exact polarizability: 312.426 -1.088 166.795 -0.060 -1.694 108.190 Approx polarizability: 408.320 -11.599 300.689 -2.910 -3.790 180.042 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 --- -4.0844 -1.0959 -0.0015 -0.0010 0.0014 1.8668 Low frequencies --- 24.9610 43.2749 45.9062 Diagonal vibrational polarizability: 22.8136761 14.6943067 58.9283107 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 -- 24.9568 43.2748 45.9008 Red. masses -- 1.0219 3.8929 5.0241 Frc consts -- 0.0004 0.0043 0.0062 IR Inten -- 0.3217 0.6913 2.6182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 0.01 0.21 -0.00 0.01 0.13 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.08 -0.00 0.00 0.05 3 6 -0.00 0.00 0.01 0.03 0.02 0.09 0.01 -0.06 -0.13 4 6 0.00 0.00 0.01 0.03 0.02 -0.01 0.01 -0.07 -0.19 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.07 6 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.14 -0.00 0.01 -0.09 7 6 0.00 -0.00 0.01 0.01 0.01 -0.13 0.01 0.01 -0.08 8 6 0.00 -0.00 0.01 0.01 0.01 -0.08 0.01 0.00 -0.03 9 6 0.00 0.00 0.00 -0.00 0.01 -0.04 0.00 0.00 -0.01 10 6 -0.00 0.00 -0.01 -0.01 0.01 -0.08 -0.00 0.01 -0.06 11 6 -0.00 0.00 -0.01 -0.01 0.02 -0.14 -0.00 0.01 -0.08 12 1 -0.00 0.00 -0.02 -0.02 0.02 -0.17 -0.01 0.01 -0.09 13 1 -0.00 0.01 -0.02 -0.02 0.01 -0.06 -0.01 0.01 -0.05 14 6 0.00 0.00 0.00 -0.00 -0.01 0.08 0.00 -0.01 0.08 15 8 0.00 -0.00 0.01 0.01 0.01 0.03 0.01 -0.08 0.34 16 6 -0.00 0.01 -0.01 -0.01 -0.05 0.28 -0.01 0.06 -0.17 17 1 -0.00 0.02 -0.02 -0.13 -0.14 0.28 0.01 0.24 -0.23 18 1 -0.00 0.01 -0.01 -0.01 -0.07 0.39 -0.00 0.06 -0.15 19 1 -0.00 -0.00 -0.02 0.09 0.01 0.32 -0.03 -0.07 -0.32 20 1 0.00 -0.01 0.02 0.02 0.01 -0.05 0.01 -0.00 0.00 21 1 0.00 -0.01 0.02 0.02 0.01 -0.13 0.02 0.01 -0.10 22 6 -0.00 -0.00 -0.00 -0.03 -0.03 -0.13 -0.02 0.06 0.09 23 6 0.00 -0.00 -0.00 -0.03 -0.03 -0.04 -0.02 0.06 0.16 24 1 0.00 -0.00 -0.01 -0.06 -0.05 -0.05 -0.03 0.11 0.30 25 1 -0.00 -0.01 -0.01 -0.06 -0.05 -0.21 -0.04 0.11 0.18 26 1 0.00 0.00 0.01 0.06 0.04 0.01 0.02 -0.12 -0.32 27 1 -0.00 0.00 0.01 0.06 0.05 0.18 0.03 -0.12 -0.22 28 1 0.00 -0.04 0.56 0.02 0.01 0.27 0.01 0.02 0.11 29 1 0.01 0.55 -0.24 -0.09 0.04 0.24 -0.06 -0.03 0.17 30 1 -0.01 -0.44 -0.35 0.07 -0.00 0.24 0.04 0.05 0.18 4 5 6 A A A Frequencies -- 72.4141 74.4484 131.5488 Red. masses -- 4.1558 3.9581 4.6189 Frc consts -- 0.0128 0.0129 0.0471 IR Inten -- 0.1901 1.4954 1.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.11 -0.01 0.09 0.03 -0.01 -0.04 0.21 2 6 0.00 0.08 0.01 -0.01 0.03 -0.00 -0.00 -0.04 -0.03 3 6 -0.06 0.04 0.01 -0.03 -0.04 -0.12 0.05 -0.04 -0.11 4 6 -0.06 -0.06 -0.02 -0.03 -0.07 -0.12 0.05 0.01 -0.16 5 6 -0.00 -0.12 -0.06 -0.00 -0.05 -0.01 -0.00 0.05 -0.13 6 6 -0.00 -0.13 -0.00 -0.00 -0.05 0.01 0.00 0.08 -0.00 7 6 0.04 -0.10 -0.04 0.02 -0.09 0.20 -0.01 0.06 0.09 8 6 0.05 -0.04 -0.02 0.02 -0.07 0.19 -0.01 0.02 0.18 9 6 -0.00 -0.02 0.04 0.01 -0.01 0.01 0.00 0.01 0.18 10 6 -0.05 -0.07 0.12 -0.01 0.02 -0.16 0.01 0.02 0.17 11 6 -0.05 -0.13 0.10 -0.01 0.00 -0.16 0.01 0.06 0.07 12 1 -0.09 -0.17 0.15 -0.02 0.04 -0.30 0.01 0.08 0.03 13 1 -0.09 -0.07 0.18 -0.03 0.07 -0.30 0.03 0.01 0.20 14 6 0.00 0.07 0.00 0.01 0.03 -0.02 -0.00 -0.03 0.01 15 8 0.07 0.11 0.01 0.03 0.08 -0.14 -0.08 -0.04 -0.12 16 6 -0.08 0.15 -0.07 -0.02 0.02 0.11 0.09 -0.06 -0.10 17 1 -0.04 0.14 -0.06 -0.11 -0.03 0.11 0.26 -0.07 -0.05 18 1 -0.06 0.23 -0.13 -0.02 0.03 0.18 0.07 -0.09 -0.27 19 1 -0.19 0.12 -0.07 0.04 0.05 0.13 -0.00 -0.05 -0.05 20 1 0.09 -0.00 -0.07 0.04 -0.09 0.32 -0.02 0.01 0.21 21 1 0.08 -0.10 -0.10 0.04 -0.14 0.34 -0.01 0.07 0.06 22 6 0.06 -0.10 -0.11 0.02 0.01 0.09 -0.05 0.01 -0.15 23 6 0.07 -0.00 -0.08 0.02 0.05 0.10 -0.05 -0.04 -0.11 24 1 0.12 0.02 -0.10 0.05 0.11 0.19 -0.10 -0.06 -0.09 25 1 0.12 -0.15 -0.15 0.03 0.03 0.16 -0.09 0.03 -0.16 26 1 -0.11 -0.08 -0.00 -0.07 -0.13 -0.20 0.08 0.03 -0.17 27 1 -0.11 0.09 0.06 -0.06 -0.06 -0.21 0.09 -0.06 -0.09 28 1 0.11 0.27 0.10 0.03 0.10 0.01 0.02 -0.04 0.31 29 1 -0.10 0.23 0.15 -0.04 0.07 0.05 -0.18 -0.01 0.27 30 1 -0.00 0.29 0.16 -0.01 0.12 0.05 0.14 -0.05 0.27 7 8 9 A A A Frequencies -- 147.8662 189.7825 230.4322 Red. masses -- 1.0371 4.5553 4.3692 Frc consts -- 0.0134 0.0967 0.1367 IR Inten -- 0.0205 2.5749 1.6819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.14 0.06 -0.13 -0.01 -0.10 2 6 0.00 -0.00 -0.00 -0.01 -0.04 -0.06 -0.13 0.04 0.09 3 6 0.00 -0.00 -0.00 -0.06 -0.08 -0.07 -0.11 0.05 0.10 4 6 0.00 -0.00 -0.00 -0.05 -0.11 0.01 -0.10 -0.01 0.00 5 6 0.00 0.00 -0.00 -0.01 -0.10 0.10 -0.06 -0.06 -0.08 6 6 0.00 0.00 0.00 -0.00 -0.01 0.13 -0.01 -0.05 -0.12 7 6 -0.00 0.00 -0.00 0.04 0.04 0.05 0.09 -0.01 -0.07 8 6 -0.00 0.00 0.00 0.04 0.14 -0.09 0.10 0.05 0.05 9 6 -0.00 -0.00 0.02 0.00 0.17 -0.13 0.09 0.05 0.11 10 6 -0.00 -0.00 0.02 -0.03 0.14 -0.08 -0.00 0.01 0.06 11 6 -0.00 -0.00 0.01 -0.04 0.04 0.06 -0.02 -0.04 -0.07 12 1 -0.00 -0.00 0.02 -0.08 0.01 0.10 -0.05 -0.05 -0.10 13 1 0.00 -0.00 0.03 -0.06 0.18 -0.12 -0.07 0.04 0.11 14 6 -0.00 -0.00 0.01 0.00 0.03 -0.04 0.12 0.03 0.04 15 8 -0.00 0.01 -0.03 -0.13 -0.07 0.06 0.06 0.01 -0.03 16 6 0.00 -0.00 -0.00 0.18 -0.10 0.03 0.26 -0.04 -0.03 17 1 -0.38 0.39 -0.24 0.19 -0.12 0.03 0.38 0.02 -0.03 18 1 0.00 -0.14 0.51 0.14 -0.27 0.06 0.23 -0.16 -0.11 19 1 0.39 -0.23 -0.40 0.33 -0.03 0.06 0.29 -0.03 -0.04 20 1 -0.00 0.00 -0.01 0.08 0.18 -0.12 0.14 0.06 0.07 21 1 -0.00 0.01 -0.02 0.08 0.01 0.09 0.17 -0.05 -0.10 22 6 -0.00 -0.00 -0.00 0.04 -0.11 0.01 -0.09 -0.03 0.00 23 6 -0.00 -0.00 -0.00 0.04 -0.08 -0.08 -0.10 0.02 0.10 24 1 -0.00 -0.00 -0.01 0.08 -0.07 -0.11 -0.08 0.04 0.12 25 1 -0.00 -0.00 -0.00 0.08 -0.14 0.02 -0.11 -0.03 -0.02 26 1 0.00 0.00 -0.00 -0.09 -0.13 0.02 -0.13 -0.03 -0.02 27 1 0.00 -0.00 -0.00 -0.10 -0.07 -0.11 -0.10 0.06 0.14 28 1 0.00 0.00 0.01 0.14 0.20 0.08 -0.19 -0.02 -0.18 29 1 -0.01 0.00 0.01 -0.16 0.19 0.10 0.03 -0.03 -0.16 30 1 0.00 0.00 0.01 -0.02 0.22 0.11 -0.24 -0.02 -0.17 10 11 12 A A A Frequencies -- 233.9246 312.1510 354.3079 Red. masses -- 5.9295 3.5169 3.6162 Frc consts -- 0.1912 0.2019 0.2675 IR Inten -- 1.2615 0.4962 0.5560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 0.12 -0.01 0.20 -0.05 -0.00 0.11 -0.10 2 6 -0.15 -0.04 -0.11 -0.01 -0.14 -0.03 -0.01 -0.04 0.20 3 6 -0.11 -0.01 -0.11 0.00 -0.13 0.00 0.03 -0.06 0.09 4 6 -0.10 0.06 0.00 0.03 -0.04 0.08 0.04 -0.04 -0.13 5 6 -0.06 0.09 0.10 0.00 -0.00 0.08 -0.00 -0.00 -0.14 6 6 -0.00 0.05 0.13 0.00 0.09 -0.06 0.01 0.07 0.03 7 6 -0.02 0.04 0.07 -0.03 0.09 -0.12 -0.01 0.05 0.12 8 6 -0.00 -0.04 -0.07 -0.03 0.00 0.02 -0.02 0.01 0.01 9 6 0.11 -0.09 -0.12 0.01 -0.06 0.15 0.01 0.02 -0.13 10 6 0.13 -0.09 -0.06 0.04 -0.00 0.02 0.04 0.01 0.01 11 6 0.12 -0.01 0.08 0.04 0.09 -0.13 0.04 0.04 0.13 12 1 0.23 0.04 0.11 0.08 0.14 -0.21 0.07 0.04 0.20 13 1 0.17 -0.10 -0.09 0.07 -0.02 0.02 0.08 -0.02 0.02 14 6 0.15 -0.03 -0.04 0.00 -0.04 0.08 0.01 -0.02 -0.08 15 8 0.29 0.02 0.05 0.03 0.00 -0.05 0.04 -0.04 0.03 16 6 0.03 0.04 0.03 -0.05 0.01 -0.02 -0.07 -0.01 0.01 17 1 -0.07 -0.00 0.03 0.01 0.07 -0.03 -0.19 -0.09 0.02 18 1 0.05 0.12 0.11 -0.03 0.08 -0.10 -0.05 0.06 0.11 19 1 0.02 0.05 0.04 -0.16 -0.05 -0.06 -0.05 0.03 0.05 20 1 -0.11 -0.09 -0.12 -0.06 -0.02 0.00 -0.06 -0.02 0.04 21 1 -0.06 0.05 0.10 -0.06 0.14 -0.20 -0.04 0.05 0.19 22 6 -0.12 0.03 0.01 -0.03 -0.04 0.07 -0.06 -0.04 -0.14 23 6 -0.14 -0.04 -0.12 -0.01 -0.13 0.01 -0.05 -0.06 0.10 24 1 -0.13 -0.06 -0.16 -0.04 -0.15 0.01 -0.12 -0.09 0.13 25 1 -0.15 0.06 0.03 -0.06 -0.02 0.09 -0.12 -0.04 -0.22 26 1 -0.12 0.06 0.03 0.06 -0.01 0.11 0.10 -0.04 -0.20 27 1 -0.08 -0.04 -0.13 0.04 -0.16 -0.01 0.10 -0.10 0.11 28 1 -0.12 0.00 0.21 0.31 0.33 -0.08 0.11 0.17 -0.25 29 1 -0.36 0.01 0.19 -0.12 0.30 -0.05 0.22 0.15 -0.21 30 1 -0.03 -0.00 0.19 -0.21 0.36 -0.03 -0.33 0.18 -0.22 13 14 15 A A A Frequencies -- 399.9046 416.4242 420.2826 Red. masses -- 3.5312 2.9006 3.9265 Frc consts -- 0.3327 0.2964 0.4086 IR Inten -- 0.5719 0.9268 6.1632 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.07 -0.01 0.01 0.00 -0.00 0.10 -0.06 0.00 2 6 0.07 -0.09 -0.03 0.00 0.00 0.00 0.07 0.12 0.11 3 6 0.08 -0.07 -0.01 -0.00 0.06 0.14 -0.04 0.01 0.01 4 6 0.07 0.07 0.04 -0.00 -0.07 -0.14 -0.05 -0.15 -0.07 5 6 -0.04 0.09 -0.03 -0.00 -0.01 0.00 -0.05 -0.08 0.06 6 6 -0.08 -0.03 -0.03 -0.01 0.01 -0.00 -0.09 0.08 0.09 7 6 -0.11 -0.07 0.01 -0.01 0.04 -0.14 -0.14 0.10 0.02 8 6 -0.10 -0.08 0.02 -0.01 -0.04 0.14 -0.14 0.02 -0.07 9 6 -0.07 -0.04 -0.07 -0.00 -0.00 0.01 -0.04 -0.07 0.07 10 6 -0.09 -0.08 -0.02 -0.00 0.03 -0.13 -0.03 -0.02 -0.01 11 6 -0.08 -0.08 0.04 -0.00 -0.03 0.13 -0.04 0.11 -0.06 12 1 -0.08 -0.10 0.11 0.01 -0.07 0.27 0.03 0.18 -0.17 13 1 -0.07 -0.09 -0.01 0.00 0.08 -0.32 0.02 -0.04 -0.05 14 6 -0.01 0.10 -0.02 0.00 0.00 -0.01 0.02 -0.02 0.06 15 8 0.05 0.12 0.05 0.01 0.00 -0.00 0.14 0.06 -0.01 16 6 0.20 -0.00 0.01 0.00 -0.00 0.00 0.09 -0.02 -0.01 17 1 0.35 0.02 0.03 -0.00 -0.01 0.01 0.22 0.06 -0.01 18 1 0.13 -0.31 -0.04 0.00 -0.01 0.01 0.06 -0.12 -0.11 19 1 0.42 0.09 0.04 0.02 0.01 0.01 0.10 -0.05 -0.05 20 1 -0.13 -0.11 0.07 -0.01 -0.09 0.31 -0.25 -0.01 -0.20 21 1 -0.13 -0.07 0.03 -0.01 0.09 -0.30 -0.20 0.16 -0.03 22 6 -0.04 0.10 -0.01 0.00 0.05 0.14 0.05 -0.09 -0.06 23 6 -0.02 -0.02 0.02 0.00 -0.06 -0.14 0.07 0.05 -0.03 24 1 -0.12 -0.05 0.09 0.00 -0.13 -0.30 0.11 0.02 -0.14 25 1 -0.07 0.12 0.01 0.01 0.12 0.30 0.16 -0.20 -0.13 26 1 0.17 0.16 0.09 -0.00 -0.14 -0.31 -0.10 -0.23 -0.19 27 1 0.12 -0.09 0.00 -0.00 0.13 0.30 -0.14 0.05 -0.07 28 1 0.26 0.13 -0.02 -0.00 0.00 -0.00 -0.11 -0.13 -0.03 29 1 0.01 0.13 -0.01 0.01 -0.00 -0.00 0.28 -0.13 -0.04 30 1 -0.00 0.15 0.00 0.01 -0.00 -0.00 0.13 -0.15 -0.05 16 17 18 A A A Frequencies -- 421.8991 478.2224 509.9800 Red. masses -- 2.9254 4.5152 3.3676 Frc consts -- 0.3068 0.6084 0.5160 IR Inten -- 0.4025 7.2142 6.7250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.11 -0.00 0.01 0.05 0.02 -0.00 2 6 0.00 -0.03 -0.01 0.07 -0.04 -0.13 0.03 -0.01 0.11 3 6 0.02 0.04 0.13 -0.00 -0.01 0.03 0.03 -0.04 -0.02 4 6 0.01 -0.03 -0.13 -0.02 -0.03 0.08 0.02 0.07 -0.05 5 6 0.00 0.02 -0.01 -0.08 -0.06 -0.08 -0.04 0.13 0.07 6 6 0.00 -0.01 -0.01 -0.11 0.00 -0.12 -0.04 -0.13 0.16 7 6 0.01 -0.06 0.16 -0.03 0.05 0.03 0.03 -0.07 0.00 8 6 0.01 0.03 -0.14 -0.02 0.14 0.08 0.04 0.09 -0.07 9 6 -0.00 0.00 -0.02 0.03 0.11 -0.04 0.03 0.04 0.12 10 6 -0.01 -0.04 0.14 -0.12 0.07 0.08 -0.07 0.06 -0.09 11 6 -0.00 0.02 -0.14 -0.14 -0.00 -0.00 -0.07 -0.10 0.00 12 1 -0.00 0.05 -0.27 -0.18 -0.05 0.10 -0.14 -0.10 -0.16 13 1 -0.01 -0.10 0.34 -0.25 0.11 0.23 -0.19 0.19 -0.30 14 6 -0.01 0.01 -0.00 0.12 -0.12 -0.10 0.06 -0.08 0.11 15 8 -0.02 0.00 0.01 0.22 -0.11 -0.00 0.05 -0.05 -0.06 16 6 0.01 0.00 -0.00 -0.07 -0.08 -0.02 -0.03 -0.02 -0.00 17 1 0.02 0.01 -0.00 -0.31 -0.20 -0.03 -0.01 0.10 -0.04 18 1 0.00 -0.02 -0.00 -0.01 0.18 0.12 0.01 0.17 -0.09 19 1 0.02 0.01 -0.00 -0.19 -0.08 0.02 -0.24 -0.16 -0.10 20 1 0.01 0.08 -0.30 -0.01 0.11 0.20 0.10 0.18 -0.26 21 1 0.02 -0.12 0.34 0.07 -0.04 0.12 0.13 -0.08 -0.18 22 6 -0.01 0.08 0.14 -0.01 0.03 0.05 -0.04 0.10 -0.06 23 6 -0.01 -0.07 -0.12 0.02 0.05 0.00 -0.05 -0.01 -0.03 24 1 -0.03 -0.14 -0.25 -0.01 0.09 0.14 -0.15 -0.13 -0.16 25 1 -0.04 0.18 0.31 0.06 0.06 0.20 -0.10 0.08 -0.19 26 1 0.03 -0.09 -0.27 0.01 0.05 0.21 0.11 0.06 -0.20 27 1 0.04 0.10 0.29 -0.07 0.08 0.15 0.08 -0.14 -0.15 28 1 0.05 0.04 -0.00 0.16 0.01 0.07 0.07 0.03 -0.06 29 1 -0.03 0.04 -0.00 -0.04 0.01 0.06 0.16 0.03 -0.05 30 1 -0.02 0.04 0.00 0.20 0.01 0.07 -0.07 0.03 -0.05 19 20 21 A A A Frequencies -- 548.3359 581.7362 606.7445 Red. masses -- 2.6589 4.9418 2.2019 Frc consts -- 0.4710 0.9853 0.4776 IR Inten -- 6.3532 10.8715 12.6982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.22 0.00 -0.00 0.00 0.00 0.00 2 6 0.01 0.07 0.15 -0.10 0.01 0.03 0.00 0.02 0.02 3 6 -0.01 -0.03 -0.07 0.07 0.07 -0.04 0.00 -0.00 -0.02 4 6 -0.00 -0.00 0.02 0.10 0.07 -0.03 0.01 -0.01 0.02 5 6 -0.01 0.08 0.20 0.16 0.02 0.03 -0.00 -0.00 0.03 6 6 -0.01 0.00 -0.12 0.10 -0.03 -0.01 -0.00 0.03 -0.12 7 6 0.00 -0.02 -0.06 -0.01 -0.07 -0.02 -0.00 -0.00 0.03 8 6 0.01 -0.00 0.09 -0.03 0.00 0.00 -0.00 0.00 -0.02 9 6 0.01 0.03 -0.05 -0.13 0.05 0.01 0.00 0.03 -0.15 10 6 -0.00 -0.02 0.09 -0.08 0.13 0.03 0.00 0.01 -0.04 11 6 -0.00 -0.03 -0.07 -0.06 0.06 0.01 0.00 -0.01 0.04 12 1 -0.02 -0.07 0.05 -0.21 -0.02 0.01 0.01 -0.09 0.35 13 1 -0.04 -0.05 0.29 -0.05 0.11 0.04 0.01 -0.07 0.23 14 6 0.02 0.03 -0.12 -0.12 -0.04 -0.01 -0.00 -0.06 0.23 15 8 -0.01 -0.03 0.03 0.21 0.12 0.03 -0.00 0.02 -0.07 16 6 0.00 0.01 -0.00 -0.08 -0.22 -0.06 0.00 -0.00 0.03 17 1 -0.15 -0.16 0.03 0.07 -0.17 -0.04 0.27 0.37 -0.05 18 1 0.01 0.02 0.14 -0.15 -0.48 -0.13 0.00 0.07 -0.25 19 1 0.10 0.13 0.10 0.07 -0.17 -0.05 -0.27 -0.29 -0.23 20 1 0.03 -0.04 0.26 0.10 0.07 0.03 -0.01 -0.07 0.26 21 1 0.04 -0.07 0.06 -0.05 -0.05 -0.00 -0.00 -0.09 0.34 22 6 -0.01 0.01 0.02 0.09 -0.05 0.03 -0.01 -0.01 0.02 23 6 -0.01 -0.02 -0.08 0.06 -0.08 0.02 -0.01 0.00 -0.02 24 1 -0.02 -0.16 -0.39 0.18 -0.05 -0.08 0.00 -0.02 -0.08 25 1 -0.00 -0.12 -0.24 0.01 -0.04 -0.06 0.01 -0.05 -0.03 26 1 -0.01 -0.13 -0.24 0.04 0.02 -0.07 -0.01 -0.05 -0.03 27 1 -0.02 -0.17 -0.39 0.20 -0.03 -0.07 -0.01 -0.02 -0.08 28 1 -0.06 -0.02 -0.06 -0.22 0.00 -0.01 -0.01 -0.00 -0.00 29 1 0.19 -0.02 -0.05 -0.19 0.00 -0.01 0.02 -0.00 -0.00 30 1 -0.06 -0.02 -0.05 -0.23 0.00 -0.01 -0.00 -0.00 -0.01 22 23 24 A A A Frequencies -- 643.9014 647.8785 661.0877 Red. masses -- 4.1896 6.6903 6.7595 Frc consts -- 1.0234 1.6546 1.7405 IR Inten -- 15.2220 2.8427 0.5766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 -0.01 0.06 -0.03 0.01 -0.01 -0.04 0.02 2 6 -0.07 -0.01 0.00 0.02 -0.06 -0.00 -0.00 -0.08 0.06 3 6 0.08 0.05 -0.01 -0.18 -0.11 0.07 -0.24 -0.16 0.06 4 6 0.09 0.05 -0.04 -0.18 0.06 -0.05 -0.23 0.18 -0.05 5 6 0.10 0.01 -0.00 -0.03 0.04 -0.04 0.00 0.09 -0.05 6 6 -0.03 -0.02 -0.01 0.01 -0.09 -0.05 -0.00 0.07 0.01 7 6 -0.16 -0.03 -0.00 -0.20 -0.15 -0.05 0.13 0.12 0.00 8 6 -0.16 0.05 0.02 -0.20 0.17 0.05 0.13 -0.11 -0.01 9 6 0.01 0.01 -0.00 -0.00 0.10 0.01 -0.00 -0.05 -0.05 10 6 -0.04 -0.00 -0.00 0.27 0.18 0.05 -0.14 -0.11 -0.01 11 6 -0.04 -0.04 -0.02 0.27 -0.15 -0.04 -0.14 0.13 0.00 12 1 -0.07 -0.07 0.01 0.18 -0.20 -0.03 -0.07 0.15 0.07 13 1 -0.12 0.03 0.02 0.20 0.21 0.10 -0.08 -0.17 0.08 14 6 0.16 -0.03 -0.00 -0.07 0.01 0.01 0.01 -0.00 0.01 15 8 -0.05 -0.14 -0.04 0.02 0.06 0.01 -0.01 -0.01 -0.01 16 6 0.12 0.20 0.05 -0.04 -0.04 -0.01 0.01 -0.01 0.00 17 1 -0.06 0.15 0.03 0.06 0.01 -0.00 0.01 0.02 -0.01 18 1 0.20 0.53 0.13 -0.07 -0.16 -0.06 0.01 0.03 -0.01 19 1 -0.07 0.14 0.04 0.03 -0.03 -0.02 -0.04 -0.04 -0.02 20 1 -0.22 0.01 0.01 -0.09 0.22 0.11 0.07 -0.17 0.08 21 1 -0.17 -0.02 -0.01 -0.10 -0.22 -0.02 0.06 0.15 0.07 22 6 0.13 -0.04 0.01 0.11 0.08 -0.06 0.25 0.17 -0.05 23 6 0.12 -0.07 0.04 0.11 -0.07 0.05 0.24 -0.17 0.06 24 1 0.22 -0.02 0.01 0.03 -0.08 0.13 0.16 -0.23 0.03 25 1 0.10 -0.04 -0.03 0.08 0.12 -0.03 0.15 0.22 -0.09 26 1 0.07 0.04 -0.03 -0.13 0.10 -0.03 -0.13 0.23 -0.09 27 1 0.19 -0.01 0.02 -0.17 -0.08 0.13 -0.14 -0.23 0.03 28 1 -0.20 -0.01 0.01 0.04 -0.04 0.03 -0.07 -0.07 0.04 29 1 -0.21 -0.00 0.00 0.04 -0.04 0.02 0.01 -0.07 0.02 30 1 -0.18 -0.00 0.00 0.11 -0.05 0.02 0.03 -0.08 0.02 25 26 27 A A A Frequencies -- 731.8979 758.0234 767.9789 Red. masses -- 3.2463 3.0513 5.2974 Frc consts -- 1.0246 1.0330 1.8408 IR Inten -- 0.2427 2.4806 4.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.03 0.01 0.01 0.01 0.18 -0.00 0.00 2 6 0.00 -0.08 -0.18 -0.00 0.02 0.06 -0.01 -0.01 -0.02 3 6 0.01 0.06 0.14 0.01 -0.00 -0.05 -0.09 0.05 -0.01 4 6 0.00 -0.05 -0.12 0.01 0.02 -0.00 -0.10 0.07 -0.05 5 6 -0.01 0.10 0.21 0.01 -0.03 -0.06 0.08 0.01 0.03 6 6 -0.01 -0.02 0.07 0.01 -0.06 0.23 0.18 0.00 -0.03 7 6 0.02 0.01 -0.06 -0.01 0.00 -0.12 -0.03 -0.22 -0.05 8 6 0.02 -0.01 0.04 -0.00 -0.04 0.11 -0.01 -0.19 -0.07 9 6 0.01 0.02 -0.07 -0.01 0.06 -0.22 -0.15 -0.00 0.03 10 6 -0.02 -0.03 0.04 -0.00 -0.01 0.13 -0.02 0.22 0.04 11 6 -0.01 -0.00 -0.06 0.00 0.03 -0.10 -0.04 0.22 0.07 12 1 -0.02 -0.01 -0.03 -0.01 0.12 -0.42 -0.27 0.09 0.07 13 1 -0.03 -0.06 0.19 0.00 -0.05 0.25 0.15 0.13 0.00 14 6 -0.00 0.00 0.01 0.00 -0.02 0.04 0.05 -0.07 -0.02 15 8 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.04 -0.09 -0.02 16 6 -0.01 -0.01 0.00 0.01 0.00 0.03 0.09 0.12 0.03 17 1 0.02 0.03 -0.01 0.10 0.16 -0.01 -0.00 0.08 0.02 18 1 -0.01 -0.01 -0.02 0.01 0.05 -0.08 0.14 0.29 0.09 19 1 -0.03 -0.04 -0.02 -0.10 -0.12 -0.08 0.02 0.11 0.04 20 1 0.03 -0.05 0.19 0.02 -0.07 0.29 0.19 -0.09 -0.04 21 1 0.04 -0.01 -0.03 -0.03 0.09 -0.38 -0.24 -0.13 0.05 22 6 -0.00 -0.03 -0.13 -0.02 -0.00 0.00 -0.09 -0.07 0.03 23 6 -0.01 0.07 0.14 -0.02 -0.02 -0.05 -0.08 -0.04 0.03 24 1 -0.03 0.09 0.22 -0.03 0.05 0.10 -0.09 -0.04 0.04 25 1 -0.00 -0.17 -0.44 -0.05 0.13 0.27 -0.21 -0.03 -0.05 26 1 0.01 -0.18 -0.44 0.01 0.14 0.26 -0.22 -0.00 -0.04 27 1 0.02 0.09 0.22 0.03 0.06 0.09 -0.09 0.07 0.02 28 1 0.14 0.03 0.08 -0.03 -0.01 -0.05 0.20 0.00 0.00 29 1 -0.30 0.04 0.06 0.15 -0.01 -0.04 0.17 0.00 0.01 30 1 0.12 0.05 0.08 -0.06 -0.02 -0.04 0.20 -0.00 0.01 28 29 30 A A A Frequencies -- 822.6384 827.5088 848.5110 Red. masses -- 4.0383 1.5401 1.2507 Frc consts -- 1.6102 0.6214 0.5306 IR Inten -- 8.5513 58.3672 0.5602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 -0.02 -0.04 0.01 0.02 -0.01 -0.00 0.00 2 6 0.06 -0.00 -0.01 0.01 0.01 0.04 0.00 -0.00 0.00 3 6 0.00 -0.17 0.10 0.01 -0.06 -0.03 0.00 0.03 0.07 4 6 0.06 -0.18 0.12 0.02 -0.06 -0.04 0.00 0.03 0.07 5 6 -0.09 -0.03 -0.06 -0.02 0.03 0.08 -0.00 -0.00 0.00 6 6 0.02 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 7 6 0.00 -0.09 0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 8 6 0.02 -0.10 -0.00 0.01 -0.02 -0.03 -0.00 -0.00 -0.00 9 6 -0.06 0.01 -0.04 -0.01 -0.01 0.06 -0.01 0.00 -0.00 10 6 0.04 0.10 0.05 -0.00 0.03 -0.06 -0.00 0.00 0.00 11 6 0.01 0.10 0.03 -0.00 0.03 -0.05 -0.00 0.00 0.00 12 1 -0.05 0.12 -0.13 -0.01 -0.11 0.41 0.00 0.01 -0.02 13 1 0.13 0.08 -0.07 0.00 -0.07 0.33 0.00 0.01 -0.03 14 6 -0.00 -0.03 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 15 8 0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.02 0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.05 0.08 0.01 -0.05 -0.07 0.00 0.00 0.00 0.00 18 1 0.03 0.07 -0.01 0.01 0.00 0.05 0.00 0.01 0.00 19 1 -0.00 0.00 -0.01 0.04 0.06 0.04 0.00 0.00 0.00 20 1 0.12 -0.02 -0.11 0.05 -0.02 0.07 0.00 -0.01 0.01 21 1 -0.05 -0.01 -0.20 -0.01 -0.07 0.16 0.00 -0.01 0.02 22 6 0.06 0.21 -0.03 0.02 0.03 -0.08 0.00 -0.03 -0.07 23 6 0.01 0.19 -0.04 -0.00 0.02 -0.07 0.00 -0.02 -0.07 24 1 -0.12 -0.01 -0.34 -0.03 0.19 0.35 0.01 0.20 0.45 25 1 0.23 0.01 -0.25 0.07 0.16 0.28 0.02 0.21 0.45 26 1 0.24 -0.18 -0.10 0.06 0.12 0.31 0.00 -0.21 -0.44 27 1 -0.14 -0.22 -0.18 -0.00 0.14 0.39 -0.01 -0.20 -0.44 28 1 -0.14 0.00 0.05 -0.12 -0.01 -0.06 0.00 0.00 -0.01 29 1 -0.30 0.01 0.03 0.12 -0.02 -0.04 -0.01 0.01 -0.01 30 1 -0.13 0.04 0.04 -0.13 -0.03 -0.06 -0.02 0.01 0.00 31 32 33 A A A Frequencies -- 851.6572 873.6181 957.7804 Red. masses -- 1.3363 1.6024 2.1580 Frc consts -- 0.5711 0.7206 1.1664 IR Inten -- 1.9653 13.9842 60.1864 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.01 2 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 3 6 0.00 0.03 0.02 0.01 0.02 0.02 0.00 -0.00 -0.02 4 6 -0.00 0.03 0.02 0.00 0.02 0.02 -0.00 0.01 0.02 5 6 0.01 -0.03 -0.05 -0.00 -0.04 -0.08 -0.00 -0.00 0.00 6 6 -0.00 -0.01 0.05 0.00 -0.03 0.12 -0.01 -0.02 -0.00 7 6 -0.00 -0.01 0.05 -0.00 0.03 -0.11 0.06 0.06 0.01 8 6 -0.01 -0.01 0.05 -0.01 0.02 -0.08 0.01 0.06 0.02 9 6 0.00 -0.00 0.01 -0.00 -0.02 0.06 -0.05 -0.02 -0.00 10 6 0.01 0.02 -0.08 0.01 0.01 -0.03 -0.00 0.01 -0.00 11 6 0.00 0.02 -0.08 0.00 0.01 -0.03 0.00 -0.03 -0.01 12 1 0.01 -0.14 0.50 0.00 -0.03 0.11 -0.02 -0.04 -0.03 13 1 0.01 -0.15 0.55 0.01 -0.05 0.19 0.03 -0.02 0.02 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.13 -0.13 -0.03 15 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.09 -0.02 16 6 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.05 0.18 0.05 17 1 -0.01 -0.02 0.00 -0.05 -0.09 0.01 0.46 0.27 0.13 18 1 -0.00 -0.01 0.02 -0.00 -0.02 0.06 -0.18 -0.41 -0.11 19 1 0.01 0.02 0.01 0.07 0.09 0.05 0.46 0.30 0.03 20 1 -0.02 0.08 -0.28 -0.01 -0.14 0.53 0.02 0.07 0.01 21 1 0.00 0.12 -0.40 -0.01 -0.17 0.62 0.15 0.01 0.00 22 6 -0.01 -0.00 0.03 -0.00 0.02 0.02 0.00 0.01 0.01 23 6 -0.01 -0.00 0.02 -0.01 0.02 0.02 -0.00 -0.01 -0.01 24 1 -0.01 -0.08 -0.15 -0.03 -0.10 -0.23 -0.00 0.03 0.08 25 1 -0.02 -0.04 -0.07 -0.00 -0.03 -0.08 -0.00 -0.04 -0.10 26 1 -0.01 -0.04 -0.13 -0.00 -0.03 -0.07 0.00 -0.05 -0.11 27 1 0.01 -0.08 -0.20 0.02 -0.10 -0.22 0.01 0.05 0.12 28 1 0.06 0.01 0.03 0.06 0.01 0.03 -0.01 0.00 -0.02 29 1 -0.05 0.01 0.01 -0.09 0.02 0.02 0.04 0.00 -0.01 30 1 0.04 0.02 0.02 0.02 0.03 0.03 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 966.6866 976.1784 977.6597 Red. masses -- 1.3386 1.3747 1.3686 Frc consts -- 0.7370 0.7718 0.7707 IR Inten -- 0.5117 0.1457 1.0455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.00 2 6 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 3 6 -0.00 0.03 0.06 0.00 -0.00 -0.02 -0.00 -0.04 -0.08 4 6 -0.00 -0.03 -0.07 -0.00 0.02 0.02 0.00 0.04 0.08 5 6 -0.00 0.02 0.04 0.00 -0.01 -0.02 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 8 6 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 9 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 10 6 -0.01 -0.01 0.03 0.00 -0.03 0.11 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.03 -0.00 0.04 -0.12 0.00 -0.00 0.00 12 1 0.01 -0.05 0.14 -0.00 -0.18 0.65 0.00 0.00 -0.01 13 1 -0.01 0.05 -0.18 0.02 0.16 -0.63 -0.00 -0.00 0.01 14 6 -0.02 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 -0.01 0.02 0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.00 17 1 0.08 0.07 0.02 0.03 0.06 -0.00 -0.02 -0.01 -0.00 18 1 -0.03 -0.06 -0.03 0.00 0.02 -0.05 0.01 0.02 0.01 19 1 0.05 0.02 -0.01 -0.04 -0.06 -0.04 -0.01 -0.01 0.00 20 1 0.02 0.04 -0.07 -0.01 0.01 -0.06 -0.00 -0.01 0.01 21 1 0.01 -0.00 0.02 0.00 -0.02 0.07 0.00 0.00 -0.01 22 6 -0.00 -0.04 -0.08 0.00 0.02 0.02 -0.00 -0.04 -0.08 23 6 0.00 0.03 0.07 -0.01 -0.00 -0.02 0.00 0.04 0.08 24 1 -0.00 -0.18 -0.40 -0.02 0.04 0.08 0.00 -0.19 -0.44 25 1 0.00 0.22 0.48 0.02 -0.06 -0.12 0.01 0.19 0.42 26 1 0.00 0.20 0.43 -0.02 -0.06 -0.13 0.00 -0.21 -0.47 27 1 -0.01 -0.15 -0.35 0.01 0.04 0.09 0.01 0.20 0.47 28 1 0.06 0.01 0.06 0.02 0.01 -0.02 -0.02 -0.00 0.00 29 1 -0.13 0.01 0.03 0.03 0.01 -0.01 0.00 -0.01 0.00 30 1 0.07 0.03 0.04 -0.05 0.00 -0.01 0.01 -0.01 -0.00 37 38 39 A A A Frequencies -- 1001.8329 1008.6342 1026.3441 Red. masses -- 1.3595 1.4123 6.1326 Frc consts -- 0.8039 0.8465 3.8061 IR Inten -- 0.5739 0.0129 13.8382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.00 -0.13 0.06 0.01 0.01 0.02 2 6 -0.00 0.01 -0.00 -0.00 -0.05 0.02 0.01 -0.01 -0.02 3 6 -0.00 -0.01 0.01 -0.00 0.06 -0.03 -0.12 -0.22 0.11 4 6 0.01 -0.01 -0.00 -0.03 0.02 -0.01 -0.02 0.07 -0.04 5 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.24 -0.00 -0.00 6 6 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.24 -0.01 -0.00 7 6 -0.00 -0.03 0.10 -0.00 -0.00 0.02 -0.02 -0.09 -0.03 8 6 0.00 0.04 -0.12 -0.00 0.01 -0.02 -0.11 0.26 0.07 9 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 10 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.13 -0.26 -0.07 11 6 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 0.09 0.03 12 1 0.00 -0.02 0.08 0.01 0.02 -0.03 0.09 0.14 0.02 13 1 -0.00 0.02 -0.10 0.01 -0.01 0.01 0.01 -0.35 -0.08 14 6 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.00 -0.00 15 8 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 17 1 -0.05 -0.10 0.00 -0.02 -0.02 -0.00 0.00 0.01 -0.00 18 1 -0.01 -0.03 0.05 0.00 0.00 0.01 0.00 -0.00 -0.00 19 1 0.06 0.09 0.05 0.01 0.01 0.01 -0.00 -0.00 0.00 20 1 0.02 -0.18 0.71 -0.01 -0.03 0.12 0.01 0.35 0.07 21 1 0.00 0.16 -0.57 -0.01 0.04 -0.12 0.09 -0.14 -0.01 22 6 -0.01 -0.01 -0.00 0.03 0.02 -0.01 -0.02 -0.07 0.03 23 6 0.00 -0.01 0.01 0.00 0.06 -0.02 -0.12 0.23 -0.09 24 1 0.00 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.26 -0.14 25 1 -0.03 0.01 0.01 0.14 -0.03 0.04 0.06 -0.10 0.04 26 1 0.03 0.02 0.02 -0.14 -0.03 0.03 0.06 0.11 -0.03 27 1 -0.01 -0.01 -0.02 -0.01 0.08 -0.01 -0.04 -0.29 0.08 28 1 -0.10 -0.02 0.02 0.61 0.13 -0.12 -0.04 -0.01 -0.03 29 1 0.00 -0.04 0.02 0.00 0.25 -0.11 0.08 -0.01 -0.01 30 1 0.11 -0.03 0.00 -0.60 0.19 -0.02 -0.04 -0.02 -0.03 40 41 42 A A A Frequencies -- 1037.0346 1046.7811 1048.1174 Red. masses -- 2.9001 2.5758 1.8988 Frc consts -- 1.8376 1.6629 1.2290 IR Inten -- 0.3036 0.1250 0.7246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.03 -0.00 -0.01 0.00 0.00 -0.00 2 6 0.01 -0.01 -0.01 -0.03 0.00 0.01 -0.00 0.00 0.00 3 6 -0.04 -0.12 0.06 -0.05 0.06 -0.03 -0.00 0.00 -0.00 4 6 -0.01 0.09 -0.04 0.02 -0.15 0.07 0.00 -0.00 0.00 5 6 0.06 -0.00 0.00 0.13 -0.00 -0.00 0.00 0.00 0.00 6 6 0.05 -0.00 -0.00 0.15 -0.01 -0.00 0.00 0.00 -0.00 7 6 0.03 0.18 0.05 0.02 0.09 0.02 0.00 0.01 -0.01 8 6 -0.00 -0.12 -0.04 -0.05 0.03 0.01 -0.00 -0.01 0.04 9 6 -0.05 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 0.02 -0.08 10 6 -0.00 0.13 0.04 -0.06 -0.02 -0.01 -0.00 -0.01 0.03 11 6 0.03 -0.18 -0.05 0.02 -0.09 -0.02 -0.00 0.00 -0.00 12 1 -0.23 -0.33 -0.07 -0.14 -0.18 -0.05 -0.00 -0.01 0.02 13 1 -0.24 0.26 0.06 -0.16 0.03 0.02 0.00 0.03 -0.13 14 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.05 0.20 15 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 -0.04 16 6 0.03 -0.00 -0.00 0.03 -0.01 0.00 0.00 0.04 -0.15 17 1 -0.06 -0.02 -0.02 -0.05 0.01 -0.02 -0.28 -0.54 0.01 18 1 0.06 0.11 0.03 0.06 0.12 0.02 0.00 -0.08 0.32 19 1 -0.05 -0.01 0.01 -0.07 -0.03 0.00 0.27 0.47 0.27 20 1 -0.26 -0.27 -0.05 -0.17 -0.03 -0.01 -0.01 0.06 -0.21 21 1 -0.22 0.34 0.07 -0.13 0.19 0.05 0.00 -0.02 0.08 22 6 -0.01 -0.09 0.04 0.02 0.15 -0.07 0.00 0.00 -0.00 23 6 -0.04 0.12 -0.05 -0.05 -0.06 0.03 -0.00 -0.00 0.00 24 1 0.09 0.19 -0.10 -0.31 -0.19 0.09 -0.01 -0.01 0.00 25 1 0.11 -0.16 0.06 -0.27 0.32 -0.13 -0.00 0.01 -0.00 26 1 0.12 0.16 -0.05 -0.27 -0.31 0.14 -0.01 -0.01 0.01 27 1 0.09 -0.21 0.05 -0.30 0.20 -0.07 -0.01 0.00 -0.00 28 1 -0.04 -0.01 -0.03 0.05 0.00 0.02 0.00 0.00 0.00 29 1 0.05 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 -0.04 -0.01 -0.02 0.05 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1064.0502 1093.8339 1140.7197 Red. masses -- 1.5515 2.3277 1.3682 Frc consts -- 1.0349 1.6409 1.0490 IR Inten -- 14.2961 2.1720 4.9230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.14 0.01 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.01 -0.06 -0.13 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 0.03 0.03 -0.02 -0.01 0.01 -0.00 -0.00 0.00 4 6 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 5 6 -0.00 -0.00 -0.00 0.06 -0.00 0.00 0.00 0.01 -0.02 6 6 -0.01 -0.00 0.00 0.04 -0.00 -0.00 0.00 0.05 0.01 7 6 -0.00 -0.00 -0.00 -0.06 -0.04 -0.01 -0.08 -0.02 -0.01 8 6 0.00 -0.00 -0.00 -0.02 -0.05 -0.01 0.07 -0.03 -0.01 9 6 0.00 -0.00 -0.00 0.23 0.01 0.00 -0.00 0.04 0.01 10 6 0.00 0.00 0.00 0.00 0.04 0.01 -0.07 -0.03 -0.01 11 6 -0.00 0.00 0.00 -0.07 0.04 0.01 0.07 -0.04 -0.01 12 1 0.00 0.01 0.00 -0.24 -0.04 -0.03 0.39 0.12 0.05 13 1 0.01 0.00 -0.00 -0.22 0.17 0.05 -0.41 0.16 0.04 14 6 0.00 0.00 0.00 0.12 0.07 0.02 0.01 0.00 0.00 15 8 -0.00 -0.00 -0.00 -0.03 -0.03 -0.01 0.01 -0.02 -0.00 16 6 -0.00 -0.00 -0.00 -0.14 0.01 0.00 -0.02 0.01 0.00 17 1 0.00 -0.00 0.00 0.22 0.01 0.08 0.05 0.02 0.01 18 1 -0.00 -0.00 -0.00 -0.27 -0.54 -0.14 -0.04 -0.10 -0.02 19 1 0.00 0.00 -0.00 0.22 0.05 -0.06 0.05 0.02 -0.00 20 1 0.00 -0.00 -0.00 -0.35 -0.24 -0.06 0.52 0.21 0.04 21 1 0.00 -0.01 0.00 -0.19 0.03 0.02 -0.47 0.19 0.07 22 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 23 6 0.00 0.00 0.05 -0.02 0.01 -0.01 -0.00 -0.00 0.00 24 1 -0.01 -0.09 -0.15 -0.05 0.00 -0.00 0.02 0.01 -0.00 25 1 -0.02 0.03 -0.01 -0.06 0.06 -0.00 0.02 -0.03 -0.02 26 1 -0.01 -0.02 0.01 -0.05 -0.05 0.01 -0.03 -0.04 -0.02 27 1 -0.01 -0.05 -0.17 -0.05 0.00 0.00 -0.02 0.01 0.00 28 1 -0.33 -0.03 -0.29 0.01 0.00 0.00 0.01 0.00 -0.00 29 1 0.70 -0.06 -0.11 -0.01 0.00 0.00 0.00 0.01 -0.00 30 1 -0.33 -0.19 -0.22 0.01 0.00 0.00 -0.01 0.00 -0.00 46 47 48 A A A Frequencies -- 1144.3211 1207.7435 1213.5109 Red. masses -- 1.3486 1.1667 1.1574 Frc consts -- 1.0405 1.0027 1.0042 IR Inten -- 4.8498 32.8723 29.0799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.01 0.01 -0.00 -0.00 0.02 -0.00 -0.00 2 6 0.00 0.03 -0.01 -0.02 0.00 -0.00 -0.05 0.00 0.00 3 6 -0.08 -0.02 0.01 -0.02 0.01 -0.00 0.03 -0.03 0.01 4 6 0.07 -0.03 0.01 0.02 0.00 -0.00 -0.03 -0.03 0.02 5 6 0.00 0.04 -0.02 0.01 0.00 -0.00 0.02 -0.00 -0.00 6 6 0.00 0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 7 6 0.00 -0.01 -0.01 0.03 -0.03 -0.01 0.01 -0.01 -0.00 8 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 -0.00 -0.01 -0.00 9 6 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.05 0.02 0.01 -0.01 0.01 0.00 11 6 -0.00 -0.01 -0.01 0.05 0.02 0.01 0.01 0.01 0.00 12 1 -0.03 -0.03 0.02 0.46 0.24 0.07 0.13 0.07 0.03 13 1 -0.01 0.00 -0.00 -0.45 0.24 0.06 -0.11 0.07 0.02 14 6 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 15 8 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.01 18 1 -0.00 -0.00 0.00 0.03 0.05 0.01 0.02 0.04 0.01 19 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 0.00 0.01 20 1 0.01 0.00 -0.00 -0.38 -0.22 -0.05 -0.09 -0.06 -0.01 21 1 0.03 -0.03 0.03 0.34 -0.21 -0.05 0.10 -0.06 -0.02 22 6 -0.08 -0.03 0.01 0.02 -0.00 0.00 -0.03 0.03 -0.01 23 6 0.08 -0.02 0.01 -0.02 -0.01 0.00 0.03 0.03 -0.01 24 1 0.47 0.18 -0.08 -0.12 -0.06 0.03 0.45 0.24 -0.11 25 1 -0.42 0.15 -0.08 0.14 -0.07 0.02 -0.37 0.21 -0.09 26 1 0.42 0.13 -0.08 0.13 0.06 -0.02 -0.37 -0.20 0.10 27 1 -0.47 0.19 -0.07 -0.12 0.06 -0.02 0.44 -0.25 0.10 28 1 0.11 0.02 -0.03 0.01 0.00 0.00 0.04 0.01 -0.01 29 1 -0.00 0.06 -0.03 0.01 0.00 -0.00 0.02 -0.00 -0.00 30 1 -0.11 0.04 0.01 0.01 0.00 0.00 0.04 -0.01 0.00 49 50 51 A A A Frequencies -- 1232.1555 1277.4478 1291.0023 Red. masses -- 3.2138 3.7193 4.1793 Frc consts -- 2.8748 3.5760 4.1040 IR Inten -- 0.3381 265.4814 11.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.02 2 6 0.36 -0.00 0.00 0.00 0.01 -0.01 0.01 0.14 -0.06 3 6 0.08 -0.00 -0.00 0.02 -0.00 0.00 0.08 -0.09 0.04 4 6 -0.11 0.06 -0.03 -0.02 -0.02 0.01 -0.08 -0.09 0.04 5 6 -0.01 -0.00 0.00 -0.04 0.03 -0.02 0.06 0.25 -0.12 6 6 0.04 -0.00 -0.00 0.03 0.04 0.01 -0.04 0.23 0.08 7 6 0.01 -0.01 -0.00 0.09 0.03 0.01 0.04 -0.08 -0.03 8 6 -0.01 0.01 0.00 -0.08 -0.04 -0.01 -0.05 -0.06 -0.02 9 6 0.01 -0.00 -0.00 -0.28 0.07 0.02 0.04 0.09 0.02 10 6 -0.02 -0.01 -0.00 -0.05 -0.00 -0.00 0.08 -0.05 -0.01 11 6 0.02 0.01 0.00 0.07 -0.07 -0.02 -0.08 -0.08 -0.02 12 1 0.07 0.02 0.03 0.31 0.04 0.02 -0.32 -0.21 -0.06 13 1 -0.14 0.06 0.01 0.22 -0.16 -0.04 -0.11 0.05 0.02 14 6 -0.01 -0.01 -0.00 0.30 0.13 0.03 -0.06 -0.03 -0.01 15 8 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.02 -0.00 -0.00 16 6 0.01 0.00 0.00 -0.11 0.01 0.00 0.01 -0.00 -0.00 17 1 -0.01 0.01 -0.00 0.09 -0.18 0.11 0.00 0.04 -0.02 18 1 0.01 0.02 0.00 -0.22 -0.46 -0.12 0.03 0.09 0.02 19 1 -0.01 0.00 0.01 0.09 -0.11 -0.18 0.00 0.03 0.04 20 1 -0.13 -0.05 -0.01 -0.07 -0.03 -0.00 0.15 0.04 0.02 21 1 0.03 -0.01 -0.02 0.39 -0.14 -0.05 0.31 -0.24 -0.06 22 6 -0.11 -0.06 0.03 -0.01 -0.00 0.00 0.10 -0.10 0.05 23 6 0.08 -0.00 -0.00 0.00 -0.02 0.01 -0.10 -0.07 0.03 24 1 -0.18 -0.14 0.07 0.10 0.03 -0.01 0.07 0.02 -0.01 25 1 -0.46 0.11 -0.06 0.04 -0.04 0.00 0.23 -0.17 0.08 26 1 -0.46 -0.09 0.06 -0.05 -0.02 0.03 -0.33 -0.22 0.09 27 1 -0.17 0.15 -0.05 0.07 -0.02 0.01 -0.19 0.05 -0.02 28 1 -0.26 -0.04 0.01 0.01 0.00 -0.01 0.11 0.02 -0.04 29 1 -0.20 0.01 0.02 0.00 0.01 -0.00 -0.00 0.11 -0.05 30 1 -0.26 0.04 -0.02 -0.02 0.00 -0.00 -0.12 0.05 0.01 52 53 54 A A A Frequencies -- 1304.2636 1321.0339 1341.4382 Red. masses -- 3.3321 7.2409 1.4427 Frc consts -- 3.3396 7.4451 1.5296 IR Inten -- 0.1126 6.9805 7.9484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.00 0.06 -0.02 0.00 -0.01 0.00 2 6 0.02 -0.04 0.02 -0.00 -0.25 0.10 0.00 0.04 -0.02 3 6 -0.08 -0.04 0.02 -0.13 0.10 -0.04 0.02 -0.02 0.01 4 6 0.08 0.05 -0.02 0.14 0.09 -0.04 -0.02 -0.01 0.01 5 6 0.28 -0.06 0.02 -0.05 -0.17 0.05 0.01 0.04 -0.01 6 6 -0.28 0.00 -0.00 0.06 0.29 0.06 -0.01 -0.06 -0.01 7 6 -0.04 0.03 0.01 0.16 -0.14 -0.03 0.03 -0.03 -0.01 8 6 0.04 -0.07 -0.02 -0.16 -0.09 -0.02 0.03 -0.00 -0.00 9 6 -0.03 0.00 0.00 0.02 0.27 0.07 0.01 0.14 0.04 10 6 0.07 0.06 0.02 0.14 -0.13 -0.03 -0.02 -0.01 -0.00 11 6 -0.06 -0.03 -0.00 -0.15 -0.12 -0.03 -0.04 -0.02 -0.01 12 1 0.29 0.17 0.03 0.01 -0.04 -0.02 0.40 0.20 0.06 13 1 0.28 -0.05 -0.01 -0.09 -0.01 0.01 0.44 -0.26 -0.07 14 6 0.02 0.01 0.00 -0.06 -0.03 -0.01 -0.03 -0.01 -0.00 15 8 -0.00 -0.00 -0.00 0.03 -0.02 -0.00 0.02 -0.01 -0.00 16 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 17 1 0.01 -0.02 0.01 0.04 0.07 -0.02 0.06 0.07 -0.01 18 1 -0.01 -0.02 -0.00 0.03 0.11 0.03 0.02 0.12 0.03 19 1 0.01 -0.01 -0.02 0.04 0.05 0.05 0.06 0.05 0.04 20 1 0.30 0.07 0.02 -0.06 -0.03 -0.00 -0.39 -0.23 -0.06 21 1 0.27 -0.16 -0.03 -0.15 0.04 -0.00 -0.44 0.23 0.07 22 6 0.03 -0.01 -0.00 -0.16 0.10 -0.04 0.02 -0.02 0.01 23 6 -0.03 0.07 -0.03 0.15 0.08 -0.03 -0.03 -0.02 0.01 24 1 -0.33 -0.07 0.04 0.10 0.06 -0.02 0.01 0.00 -0.00 25 1 -0.29 0.18 -0.06 0.34 -0.18 0.06 -0.05 0.02 -0.01 26 1 -0.24 -0.12 0.05 -0.25 -0.11 0.05 0.03 0.01 -0.01 27 1 -0.27 0.06 -0.02 -0.01 0.04 -0.01 -0.03 0.01 -0.00 28 1 -0.05 -0.02 0.02 -0.16 -0.02 0.08 0.02 0.00 -0.01 29 1 -0.03 -0.03 0.02 0.00 -0.20 0.09 0.00 0.03 -0.02 30 1 0.01 0.00 -0.01 0.17 -0.09 -0.04 -0.02 0.01 0.01 55 56 57 A A A Frequencies -- 1348.5922 1386.9105 1416.2020 Red. masses -- 1.4495 1.3260 1.2425 Frc consts -- 1.5532 1.5027 1.4682 IR Inten -- 1.2894 48.9176 0.0817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.01 0.00 0.00 -0.00 -0.14 -0.00 -0.01 2 6 0.00 0.10 -0.05 0.00 -0.00 0.00 0.02 -0.00 -0.00 3 6 -0.02 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.04 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.01 -0.08 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.01 0.06 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 7 6 0.03 -0.02 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 8 6 -0.04 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.04 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 10 6 0.04 -0.03 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 11 6 -0.02 -0.02 -0.00 0.03 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.02 -0.02 -0.00 -0.06 -0.05 -0.01 0.00 -0.00 0.00 13 1 -0.09 0.05 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.00 -0.00 0.05 0.02 0.01 0.00 0.00 0.00 15 8 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.08 -0.12 -0.03 -0.00 -0.00 -0.00 17 1 0.00 0.01 -0.00 0.35 0.46 -0.13 0.00 0.00 -0.00 18 1 0.00 0.00 0.00 0.07 0.47 0.12 -0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.35 0.34 0.34 0.00 0.00 0.00 20 1 0.07 0.04 0.01 0.04 0.01 0.00 0.00 -0.00 -0.00 21 1 0.02 -0.01 -0.00 0.11 -0.06 -0.02 0.00 -0.00 -0.00 22 6 0.04 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.40 -0.21 0.09 -0.01 -0.01 0.00 -0.02 -0.01 0.00 25 1 -0.41 0.22 -0.10 0.00 -0.00 0.00 -0.01 0.00 -0.00 26 1 0.43 0.22 -0.10 0.00 0.00 0.00 -0.02 -0.00 0.00 27 1 0.41 -0.22 0.09 0.02 -0.01 0.00 -0.02 0.01 -0.00 28 1 0.07 0.01 -0.06 -0.00 -0.00 0.00 0.48 0.21 0.14 29 1 0.00 0.11 -0.05 -0.00 -0.00 0.00 0.57 -0.10 -0.23 30 1 -0.07 0.05 0.03 -0.00 -0.00 -0.00 0.48 -0.05 0.25 58 59 60 A A A Frequencies -- 1428.3269 1449.4417 1470.5568 Red. masses -- 2.5796 2.5687 1.0587 Frc consts -- 3.1007 3.1795 1.3489 IR Inten -- 17.7950 12.2227 13.0676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.05 -0.02 0.00 -0.00 0.00 2 6 -0.00 0.05 -0.02 -0.00 -0.10 0.04 -0.00 0.00 -0.00 3 6 -0.13 0.01 -0.00 0.09 0.03 -0.01 -0.00 -0.00 0.00 4 6 0.11 -0.02 0.01 -0.11 0.01 -0.00 0.00 0.00 -0.00 5 6 0.00 0.05 -0.03 0.00 -0.10 0.03 0.00 0.00 -0.00 6 6 -0.01 0.06 0.03 -0.01 0.11 0.01 -0.00 -0.00 -0.00 7 6 -0.12 -0.02 -0.01 -0.11 -0.02 -0.00 0.00 0.00 0.00 8 6 0.14 0.01 0.00 0.10 -0.03 -0.01 0.00 -0.00 -0.00 9 6 0.01 0.05 0.01 0.01 0.11 0.03 -0.01 0.01 0.00 10 6 -0.13 0.00 0.00 -0.10 -0.03 -0.01 0.00 -0.00 -0.00 11 6 0.12 -0.01 -0.00 0.12 -0.01 -0.00 0.00 0.00 0.00 12 1 -0.23 -0.21 -0.05 -0.27 -0.23 -0.06 -0.01 -0.00 -0.00 13 1 0.26 -0.22 -0.06 0.15 -0.18 -0.05 0.03 -0.01 -0.00 14 6 -0.03 -0.01 -0.00 -0.03 -0.01 -0.00 0.01 0.02 0.01 15 8 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.02 -0.01 16 6 0.01 0.02 0.00 0.01 0.01 0.00 0.05 -0.01 -0.00 17 1 -0.04 -0.07 0.02 -0.03 -0.04 0.01 -0.36 0.45 -0.26 18 1 -0.00 -0.04 -0.01 -0.00 -0.03 -0.01 -0.06 -0.43 -0.11 19 1 -0.04 -0.05 -0.06 -0.03 -0.03 -0.03 -0.36 0.27 0.44 20 1 -0.25 -0.22 -0.06 -0.15 -0.18 -0.05 -0.01 -0.01 -0.00 21 1 0.15 -0.19 -0.04 0.21 -0.21 -0.06 -0.00 0.00 0.00 22 6 -0.11 -0.02 0.01 0.11 0.01 -0.00 -0.00 -0.00 0.00 23 6 0.13 0.01 -0.00 -0.09 0.03 -0.01 0.00 0.00 -0.00 24 1 -0.30 -0.22 0.10 0.15 0.17 -0.07 -0.00 -0.00 0.00 25 1 0.15 -0.17 0.06 -0.24 0.20 -0.09 -0.00 -0.00 0.00 26 1 -0.17 -0.17 0.07 0.24 0.19 -0.10 -0.01 -0.00 0.00 27 1 0.28 -0.22 0.10 -0.16 0.17 -0.08 -0.00 -0.00 0.00 28 1 -0.00 -0.02 -0.09 0.05 0.03 0.18 -0.00 -0.00 -0.00 29 1 -0.00 0.16 -0.07 -0.00 -0.32 0.14 0.00 0.01 -0.00 30 1 -0.00 0.06 0.07 -0.05 -0.11 -0.15 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1480.1170 1489.8033 1493.0367 Red. masses -- 1.0471 1.0498 1.1365 Frc consts -- 1.3515 1.3728 1.4927 IR Inten -- 10.5771 6.7196 9.2396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.02 -0.02 -0.05 -0.00 -0.04 0.02 2 6 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.02 0.01 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.02 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.01 13 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.02 -0.00 14 6 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.48 0.03 0.07 -0.00 -0.00 0.00 0.00 -0.01 0.00 18 1 -0.00 -0.18 0.70 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.48 -0.06 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.01 20 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 21 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.01 22 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 23 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.01 24 1 0.00 0.00 -0.00 0.03 0.01 -0.01 0.10 0.06 -0.03 25 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.01 26 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.01 27 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.10 0.07 -0.02 28 1 0.00 0.00 0.00 -0.26 -0.18 0.58 -0.31 -0.10 -0.37 29 1 0.00 -0.00 0.00 0.30 -0.05 -0.12 0.00 0.62 -0.27 30 1 -0.00 -0.00 -0.00 -0.25 0.56 0.27 0.32 0.19 0.33 64 65 66 A A A Frequencies -- 1533.3473 1555.2557 1584.6634 Red. masses -- 2.2414 2.6322 5.1862 Frc consts -- 3.1050 3.7512 7.6731 IR Inten -- 5.6536 17.8420 12.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.01 0.01 2 6 0.08 0.00 -0.00 0.13 -0.01 0.00 0.01 0.19 -0.08 3 6 -0.04 0.05 -0.02 -0.08 0.08 -0.03 0.03 -0.10 0.04 4 6 -0.06 -0.05 0.02 -0.08 -0.08 0.04 0.07 0.09 -0.04 5 6 0.06 0.00 -0.00 0.17 -0.00 -0.00 0.01 -0.11 0.05 6 6 0.10 -0.02 -0.00 -0.12 0.02 0.00 -0.04 -0.21 -0.06 7 6 -0.08 0.09 0.02 0.04 -0.06 -0.02 -0.05 0.13 0.03 8 6 -0.08 -0.09 -0.02 0.07 0.06 0.02 -0.07 -0.15 -0.04 9 6 0.12 0.02 0.00 -0.09 -0.02 -0.01 -0.01 0.27 0.07 10 6 -0.07 0.07 0.02 0.06 -0.04 -0.01 0.08 -0.18 -0.05 11 6 -0.07 -0.07 -0.02 0.03 0.04 0.01 0.11 0.17 0.04 12 1 0.34 0.14 0.03 -0.21 -0.08 -0.04 -0.38 -0.08 -0.04 13 1 0.36 -0.16 -0.04 -0.22 0.11 0.03 -0.34 0.04 0.01 14 6 -0.04 0.00 0.00 0.03 -0.00 -0.00 -0.04 0.03 0.01 15 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.04 -0.01 16 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.03 -0.00 -0.01 0.01 0.01 0.00 0.02 -0.05 0.03 18 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 19 1 -0.03 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.05 20 1 0.35 0.14 0.04 -0.24 -0.10 -0.03 0.19 -0.01 -0.00 21 1 0.38 -0.16 -0.04 -0.25 0.09 0.04 0.21 -0.01 -0.02 22 6 -0.07 0.05 -0.02 -0.07 0.07 -0.03 -0.08 0.09 -0.04 23 6 -0.04 -0.05 0.02 -0.08 -0.07 0.03 -0.04 -0.11 0.05 24 1 0.24 0.08 -0.03 0.34 0.13 -0.06 0.17 -0.02 0.00 25 1 0.26 -0.11 0.04 0.35 -0.14 0.07 0.24 -0.06 0.05 26 1 0.24 0.10 -0.04 0.38 0.14 -0.08 -0.21 -0.04 0.04 27 1 0.24 -0.09 0.04 0.35 -0.13 0.06 -0.14 -0.02 0.01 28 1 -0.01 0.00 -0.00 -0.04 -0.00 -0.02 0.17 0.04 0.09 29 1 -0.02 -0.01 0.01 -0.04 0.01 0.00 -0.00 -0.14 0.06 30 1 -0.03 -0.01 -0.01 -0.02 -0.01 -0.00 -0.17 -0.03 -0.09 67 68 69 A A A Frequencies -- 1607.2478 1638.7297 1651.0955 Red. masses -- 6.0342 5.4484 5.6341 Frc consts -- 9.1841 8.6205 9.0493 IR Inten -- 5.8556 158.3917 1.6334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.01 -0.00 -0.00 0.03 -0.00 -0.00 2 6 -0.00 -0.26 0.11 -0.06 0.00 -0.00 -0.21 0.00 -0.00 3 6 -0.08 0.16 -0.07 0.08 -0.02 0.01 0.27 -0.07 0.03 4 6 -0.08 -0.16 0.07 -0.08 -0.01 0.01 -0.26 -0.06 0.03 5 6 0.01 0.27 -0.10 0.09 -0.00 0.00 0.17 -0.00 -0.00 6 6 -0.02 -0.21 -0.04 -0.19 0.01 0.00 0.04 -0.00 -0.00 7 6 -0.01 0.10 0.02 0.27 -0.07 -0.02 -0.10 0.03 0.01 8 6 -0.07 -0.10 -0.03 -0.26 -0.04 -0.01 0.10 0.02 0.00 9 6 -0.00 0.17 0.04 0.16 -0.03 -0.01 -0.06 0.01 0.00 10 6 0.07 -0.12 -0.03 -0.26 0.08 0.02 0.09 -0.03 -0.01 11 6 0.05 0.12 0.03 0.25 0.05 0.01 -0.09 -0.02 -0.00 12 1 -0.19 0.00 0.01 -0.25 -0.22 -0.07 0.08 0.07 0.01 13 1 -0.23 0.04 0.01 0.29 -0.22 -0.06 -0.09 0.08 0.02 14 6 -0.03 0.02 0.01 -0.04 0.06 0.02 0.02 -0.02 -0.01 15 8 0.02 -0.03 -0.01 0.02 -0.03 -0.01 -0.01 0.01 0.00 16 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 17 1 0.01 -0.03 0.02 -0.01 -0.03 0.00 0.00 0.01 -0.00 18 1 0.00 0.02 0.01 0.01 0.04 0.01 -0.00 -0.01 -0.00 19 1 0.02 -0.02 -0.03 -0.01 -0.02 -0.01 0.00 0.01 0.01 20 1 0.16 0.02 0.01 0.24 0.24 0.06 -0.08 -0.08 -0.02 21 1 0.11 0.04 0.02 -0.29 0.25 0.08 0.09 -0.08 -0.02 22 6 0.07 -0.16 0.07 -0.08 0.02 -0.01 -0.26 0.06 -0.03 23 6 0.08 0.16 -0.07 0.08 0.02 -0.01 0.27 0.07 -0.03 24 1 -0.27 -0.01 0.01 -0.10 -0.07 0.03 -0.29 -0.22 0.10 25 1 -0.26 0.01 0.01 0.09 -0.07 0.04 0.25 -0.21 0.09 26 1 0.27 0.01 -0.00 0.09 0.07 -0.04 0.26 0.20 -0.10 27 1 0.27 -0.01 0.01 -0.10 0.07 -0.03 -0.29 0.22 -0.10 28 1 -0.20 -0.05 -0.09 0.00 -0.00 0.02 0.01 -0.01 0.04 29 1 0.00 0.15 -0.06 0.01 -0.00 -0.00 0.05 -0.01 -0.02 30 1 0.20 0.03 0.10 -0.00 0.01 0.01 0.02 0.03 0.02 70 71 72 A A A Frequencies -- 1734.0363 3020.6312 3032.5599 Red. masses -- 10.4856 1.0412 1.0375 Frc consts -- 18.5763 5.5974 5.6214 IR Inten -- 249.4158 33.9224 3.0419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.01 -0.03 -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 0.03 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 0.06 0.07 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.04 -0.11 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.07 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 6 -0.07 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.07 0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.05 0.08 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.00 14 6 -0.31 0.63 0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 0.21 -0.40 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.01 -0.04 -0.01 -0.00 0.00 0.00 -0.01 -0.05 -0.01 17 1 0.01 -0.21 0.06 0.00 -0.00 -0.00 -0.14 0.20 0.60 18 1 0.07 0.28 0.07 -0.00 0.00 -0.00 0.37 -0.09 -0.02 19 1 0.01 -0.15 -0.15 0.00 -0.00 0.00 -0.14 0.47 -0.43 20 1 -0.13 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 25 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 0.14 -0.40 -0.05 0.00 -0.00 -0.00 29 1 -0.00 0.00 0.00 0.26 0.30 0.69 0.00 0.00 0.00 30 1 -0.00 0.00 -0.00 0.15 0.23 -0.32 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3072.7362 3087.4768 3099.2817 Red. masses -- 1.0936 1.0991 1.1024 Frc consts -- 6.0833 6.1732 6.2387 IR Inten -- 17.9153 7.1668 14.1805 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.08 0.00 -0.00 -0.00 -0.00 -0.08 0.04 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 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 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 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 8 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 0.02 -0.09 -0.00 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.16 0.24 0.64 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 0.16 -0.53 0.44 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.01 28 1 -0.20 0.54 0.04 -0.00 0.00 0.00 -0.25 0.65 0.08 29 1 0.20 0.22 0.50 0.00 0.00 0.00 -0.00 -0.02 0.01 30 1 -0.21 -0.33 0.41 0.00 0.00 -0.00 0.26 0.39 -0.53 76 77 78 A A A Frequencies -- 3139.3681 3154.4922 3155.0465 Red. masses -- 1.1011 1.0877 1.0878 Frc consts -- 6.3937 6.3769 6.3800 IR Inten -- 14.9411 14.0208 19.5083 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 -0.01 -0.01 0.00 -0.04 -0.06 0.03 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -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 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.01 -0.00 -0.03 0.06 0.02 0.00 -0.01 -0.00 13 1 0.02 0.02 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.08 0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.04 -0.08 -0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 0.90 -0.21 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.04 -0.19 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 21 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 0.06 0.02 22 6 -0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 -0.01 0.00 23 6 -0.00 0.00 -0.00 0.04 -0.06 0.03 -0.00 0.01 -0.00 24 1 0.00 -0.00 0.00 -0.43 0.72 -0.31 0.06 -0.11 0.05 25 1 0.00 0.00 -0.00 -0.20 -0.32 0.15 0.05 0.08 -0.03 26 1 0.00 -0.00 0.00 0.02 -0.03 0.02 0.19 -0.33 0.15 27 1 0.00 0.00 -0.00 0.08 0.12 -0.06 0.44 0.70 -0.32 28 1 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 -0.00 29 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 79 80 81 A A A Frequencies -- 3171.3974 3172.4305 3177.3025 Red. masses -- 1.0889 1.0897 1.0905 Frc consts -- 6.4526 6.4618 6.4865 IR Inten -- 5.6672 4.0516 13.1012 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 0.01 0.02 -0.01 -0.00 -0.01 0.00 4 6 -0.01 0.01 -0.00 -0.02 0.03 -0.01 0.01 -0.02 0.01 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.01 -0.00 -0.03 -0.06 -0.02 -0.01 -0.02 -0.01 8 6 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 0.01 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 0.02 0.03 0.01 -0.00 -0.01 -0.00 0.01 0.02 0.01 11 6 0.03 -0.06 -0.02 -0.00 0.01 0.00 0.01 -0.02 -0.01 12 1 -0.37 0.65 0.19 0.07 -0.12 -0.03 -0.16 0.28 0.08 13 1 -0.21 -0.35 -0.09 0.06 0.10 0.03 -0.13 -0.23 -0.06 14 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 8 -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 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 18 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 19 1 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 20 1 0.00 -0.01 -0.00 0.13 -0.23 -0.06 0.05 -0.08 -0.02 21 1 0.05 0.08 0.02 0.41 0.68 0.19 0.14 0.23 0.07 22 6 0.02 0.03 -0.01 0.00 0.00 -0.00 -0.03 -0.05 0.02 23 6 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.01 24 1 0.12 -0.19 0.08 -0.00 0.00 -0.00 -0.15 0.24 -0.10 25 1 -0.19 -0.30 0.14 -0.02 -0.03 0.02 0.37 0.58 -0.27 26 1 0.06 -0.10 0.05 0.19 -0.32 0.15 -0.15 0.24 -0.11 27 1 -0.03 -0.04 0.02 -0.12 -0.19 0.09 0.04 0.07 -0.03 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 0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 3179.0915 3190.5635 3196.4650 Red. masses -- 1.0921 1.0927 1.0927 Frc consts -- 6.5031 6.5535 6.5780 IR Inten -- 3.4614 9.4145 2.3130 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 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.03 -0.05 0.02 -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 -0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.01 8 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.04 -0.07 -0.02 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.01 -0.00 -0.04 -0.06 -0.02 0.00 0.01 0.00 11 6 -0.00 0.00 0.00 0.02 -0.04 -0.01 -0.00 0.01 0.00 12 1 0.03 -0.05 -0.02 -0.25 0.43 0.12 0.04 -0.06 -0.02 13 1 0.06 0.10 0.03 0.42 0.70 0.19 -0.04 -0.07 -0.02 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 20 1 0.08 -0.14 -0.04 -0.06 0.10 0.03 -0.46 0.78 0.21 21 1 0.18 0.30 0.09 -0.00 -0.00 -0.00 0.17 0.27 0.08 22 6 0.02 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 23 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 0.09 -0.14 0.06 -0.01 0.02 -0.01 0.00 -0.00 0.00 25 1 -0.18 -0.28 0.13 0.05 0.08 -0.03 -0.01 -0.01 0.01 26 1 -0.36 0.60 -0.27 0.01 -0.01 0.00 -0.02 0.04 -0.02 27 1 0.16 0.25 -0.11 -0.00 -0.01 0.00 0.01 0.01 -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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.01 -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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 210.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 807.755169 8934.995788 9560.580525 X 0.999956 0.009083 0.002272 Y -0.009073 0.999949 -0.004423 Z -0.002313 0.004402 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10723 0.00969 0.00906 Rotational constants (GHZ): 2.23427 0.20199 0.18877 Zero-point vibrational energy 642837.4 (Joules/Mol) 153.64182 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.91 62.26 66.04 104.19 107.11 (Kelvin) 189.27 212.75 273.05 331.54 336.57 449.12 509.77 575.37 599.14 604.69 607.02 688.06 733.75 788.93 836.99 872.97 926.43 932.15 951.16 1053.04 1090.63 1104.95 1183.59 1190.60 1220.82 1225.34 1256.94 1378.03 1390.85 1404.50 1406.63 1441.41 1451.20 1476.68 1492.06 1506.08 1508.01 1530.93 1573.78 1641.24 1646.42 1737.67 1745.97 1772.80 1837.96 1857.46 1876.54 1900.67 1930.03 1940.32 1995.45 2037.60 2055.04 2085.42 2115.80 2129.56 2143.49 2148.15 2206.14 2237.67 2279.98 2312.47 2357.77 2375.56 2494.89 4346.01 4363.18 4420.98 4442.19 4459.18 4516.85 4538.61 4539.41 4562.93 4564.42 4571.43 4574.00 4590.51 4599.00 Zero-point correction= 0.244844 (Hartree/Particle) Thermal correction to Energy= 0.259330 Thermal correction to Enthalpy= 0.260275 Thermal correction to Gibbs Free Energy= 0.201450 Sum of electronic and zero-point Energies= -655.214280 Sum of electronic and thermal Energies= -655.199793 Sum of electronic and thermal Enthalpies= -655.198849 Sum of electronic and thermal Free Energies= -655.257673 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.732 55.034 123.807 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.931 Rotational 0.889 2.981 32.601 Vibrational 160.955 49.072 49.275 Vibration 1 0.593 1.985 6.195 Vibration 2 0.595 1.980 5.103 Vibration 3 0.595 1.979 4.987 Vibration 4 0.599 1.967 4.087 Vibration 5 0.599 1.966 4.032 Vibration 6 0.612 1.922 2.923 Vibration 7 0.617 1.905 2.700 Vibration 8 0.633 1.854 2.230 Vibration 9 0.652 1.794 1.876 Vibration 10 0.654 1.789 1.849 Vibration 11 0.700 1.651 1.351 Vibration 12 0.730 1.566 1.147 Vibration 13 0.766 1.470 0.963 Vibration 14 0.780 1.435 0.904 Vibration 15 0.783 1.426 0.891 Vibration 16 0.784 1.423 0.886 Vibration 17 0.835 1.298 0.715 Vibration 18 0.865 1.228 0.634 Vibration 19 0.904 1.143 0.548 Vibration 20 0.938 1.071 0.482 Vibration 21 0.965 1.018 0.438 Q Log10(Q) Ln(Q) Total Bot 0.218559D-92 -92.660431 -213.358526 Total V=0 0.911610D+20 19.959809 45.959159 Vib (Bot) 0.614027-107 -107.211812 -246.864321 Vib (Bot) 1 0.829832D+01 0.918990 2.116053 Vib (Bot) 2 0.477989D+01 0.679418 1.564417 Vib (Bot) 3 0.450541D+01 0.653734 1.505278 Vib (Bot) 4 0.284715D+01 0.454411 1.046319 Vib (Bot) 5 0.276855D+01 0.442253 1.018325 Vib (Bot) 6 0.154912D+01 0.190086 0.437690 Vib (Bot) 7 0.137214D+01 0.137398 0.316370 Vib (Bot) 8 0.105466D+01 0.023112 0.053218 Vib (Bot) 9 0.854572D+00 -0.068251 -0.157155 Vib (Bot) 10 0.840517D+00 -0.075454 -0.173738 Vib (Bot) 11 0.605015D+00 -0.218234 -0.502502 Vib (Bot) 12 0.519270D+00 -0.284607 -0.655332 Vib (Bot) 13 0.445728D+00 -0.350930 -0.808047 Vib (Bot) 14 0.422809D+00 -0.373856 -0.860835 Vib (Bot) 15 0.417698D+00 -0.379138 -0.872997 Vib (Bot) 16 0.415583D+00 -0.381342 -0.878074 Vib (Bot) 17 0.350258D+00 -0.455612 -1.049086 Vib (Bot) 18 0.319408D+00 -0.495655 -1.141287 Vib (Bot) 19 0.286654D+00 -0.542642 -1.249479 Vib (Bot) 20 0.261488D+00 -0.582549 -1.341368 Vib (Bot) 21 0.244391D+00 -0.611915 -1.408987 Vib (V=0) 0.256111D+06 5.408427 12.453364 Vib (V=0) 1 0.881337D+01 0.945142 2.176270 Vib (V=0) 2 0.530597D+01 0.724765 1.668832 Vib (V=0) 3 0.503306D+01 0.701833 1.616029 Vib (V=0) 4 0.339072D+01 0.530292 1.221043 Vib (V=0) 5 0.331334D+01 0.520266 1.197957 Vib (V=0) 6 0.212782D+01 0.327934 0.755096 Vib (V=0) 7 0.196040D+01 0.292344 0.673148 Vib (V=0) 8 0.166718D+01 0.221982 0.511133 Vib (V=0) 9 0.149010D+01 0.173215 0.398842 Vib (V=0) 10 0.147799D+01 0.169672 0.390684 Vib (V=0) 11 0.128488D+01 0.108864 0.250668 Vib (V=0) 12 0.122086D+01 0.086666 0.199557 Vib (V=0) 13 0.116983D+01 0.068123 0.156859 Vib (V=0) 14 0.115480D+01 0.062508 0.143930 Vib (V=0) 15 0.115151D+01 0.061270 0.141078 Vib (V=0) 16 0.115016D+01 0.060759 0.139902 Vib (V=0) 17 0.111048D+01 0.045509 0.104788 Vib (V=0) 18 0.109331D+01 0.038745 0.089213 Vib (V=0) 19 0.107634D+01 0.031950 0.073569 Vib (V=0) 20 0.106425D+01 0.027043 0.062268 Vib (V=0) 21 0.105653D+01 0.023882 0.054991 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119703D+09 8.078107 18.600528 Rotational 0.297355D+07 6.473275 14.905266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000008 0.000000223 -0.000000893 2 6 -0.000000930 0.000000901 0.000000467 3 6 0.000000038 -0.000001038 -0.000005034 4 6 0.000002795 -0.000001393 0.000001408 5 6 -0.000000274 0.000000051 0.000016467 6 6 -0.000000453 -0.000000795 -0.000014961 7 6 0.000001930 0.000001337 -0.000004867 8 6 -0.000000436 -0.000002895 0.000008854 9 6 -0.000003790 -0.000000401 -0.000014208 10 6 0.000002026 0.000003373 0.000009540 11 6 -0.000001048 -0.000001391 -0.000006126 12 1 -0.000001012 0.000001073 0.000000970 13 1 -0.000001101 -0.000000345 -0.000001796 14 6 0.000007219 0.000002885 0.000013308 15 8 -0.000003656 -0.000005384 -0.000001366 16 6 -0.000005674 0.000007150 0.000000124 17 1 0.000002922 -0.000000520 -0.000000740 18 1 0.000000325 -0.000000046 0.000002026 19 1 0.000001231 -0.000001439 -0.000000087 20 1 0.000001573 0.000000490 -0.000002039 21 1 0.000001133 -0.000001333 0.000001094 22 6 -0.000002547 0.000001452 0.000002287 23 6 0.000000627 -0.000000685 -0.000006045 24 1 -0.000001188 0.000002157 0.000000882 25 1 0.000000297 0.000000351 -0.000000237 26 1 -0.000000265 -0.000000927 -0.000000308 27 1 0.000000932 -0.000001149 0.000000843 28 1 -0.000001356 -0.000000269 0.000000017 29 1 0.000000347 -0.000000229 0.000000197 30 1 0.000000340 -0.000001203 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016467 RMS 0.000004060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013223 RMS 0.000002063 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 --- 0.00004 0.00128 0.00411 0.00623 0.01450 Eigenvalues --- 0.01529 0.01639 0.01715 0.01716 0.01761 Eigenvalues --- 0.02036 0.02140 0.02205 0.02301 0.02334 Eigenvalues --- 0.02375 0.02532 0.02561 0.02671 0.02716 Eigenvalues --- 0.02738 0.02758 0.03512 0.05502 0.05545 Eigenvalues --- 0.05663 0.05857 0.11196 0.11440 0.11579 Eigenvalues --- 0.11758 0.11915 0.12009 0.12107 0.12122 Eigenvalues --- 0.12733 0.12921 0.13056 0.13064 0.14001 Eigenvalues --- 0.14515 0.17555 0.18243 0.19109 0.19202 Eigenvalues --- 0.19452 0.19614 0.19639 0.20018 0.20253 Eigenvalues --- 0.21436 0.22248 0.25194 0.28332 0.29307 Eigenvalues --- 0.30197 0.31217 0.32247 0.32771 0.33148 Eigenvalues --- 0.33225 0.33463 0.34247 0.34340 0.34882 Eigenvalues --- 0.35078 0.35416 0.35503 0.35663 0.35788 Eigenvalues --- 0.36118 0.36305 0.36631 0.40648 0.40847 Eigenvalues --- 0.41191 0.42527 0.44746 0.45143 0.45328 Eigenvalues --- 0.45817 0.50028 0.50315 0.80444 Angle between quadratic step and forces= 80.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022764 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84805 0.00000 0.00000 0.00000 0.00000 2.84805 R2 2.06273 0.00000 0.00000 0.00000 0.00000 2.06274 R3 2.06874 -0.00000 0.00000 -0.00000 -0.00000 2.06874 R4 2.06273 0.00000 0.00000 0.00000 0.00000 2.06274 R5 2.63816 0.00000 0.00000 0.00000 0.00000 2.63816 R6 2.63812 0.00000 0.00000 -0.00000 -0.00000 2.63811 R7 2.62346 0.00000 0.00000 0.00001 0.00001 2.62346 R8 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R9 2.64504 0.00000 0.00000 0.00001 0.00001 2.64506 R10 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R11 2.79830 -0.00001 0.00000 -0.00004 -0.00004 2.79826 R12 2.64493 0.00000 0.00000 0.00001 0.00001 2.64493 R13 2.65217 0.00000 0.00000 0.00001 0.00001 2.65217 R14 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 R15 2.61427 0.00001 0.00000 0.00001 0.00001 2.61428 R16 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R17 2.64420 -0.00000 0.00000 -0.00001 -0.00001 2.64419 R18 2.04560 0.00000 0.00000 0.00000 0.00000 2.04560 R19 2.64160 -0.00000 0.00000 -0.00001 -0.00001 2.64159 R20 2.82620 0.00001 0.00000 0.00005 0.00005 2.82625 R21 2.62208 0.00001 0.00000 0.00002 0.00002 2.62209 R22 2.04572 0.00000 0.00000 0.00000 0.00000 2.04572 R23 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R24 2.29923 -0.00001 0.00000 -0.00001 -0.00001 2.29922 R25 2.86566 -0.00000 0.00000 -0.00000 -0.00000 2.86565 R26 2.06567 0.00000 0.00000 0.00002 0.00002 2.06569 R27 2.05562 0.00000 0.00000 0.00001 0.00001 2.05563 R28 2.06567 -0.00000 0.00000 -0.00002 -0.00002 2.06565 R29 2.62348 0.00000 0.00000 0.00001 0.00001 2.62349 R30 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R31 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 A1 1.94483 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A2 1.93717 -0.00000 0.00000 0.00000 0.00000 1.93718 A3 1.94434 -0.00000 0.00000 -0.00001 -0.00001 1.94433 A4 1.87371 0.00000 0.00000 0.00001 0.00001 1.87371 A5 1.88717 0.00000 0.00000 0.00000 0.00000 1.88717 A6 1.87342 0.00000 0.00000 0.00000 0.00000 1.87342 A7 2.11469 -0.00000 0.00000 -0.00000 -0.00000 2.11468 A8 2.11475 -0.00000 0.00000 0.00001 0.00001 2.11476 A9 2.05358 0.00000 0.00000 -0.00000 -0.00000 2.05358 A10 2.11687 0.00000 0.00000 0.00000 0.00000 2.11687 A11 2.08514 0.00000 0.00000 0.00001 0.00001 2.08515 A12 2.08114 -0.00000 0.00000 -0.00001 -0.00001 2.08112 A13 2.11316 0.00000 0.00000 0.00000 0.00000 2.11316 A14 2.08169 -0.00000 0.00000 -0.00000 -0.00000 2.08169 A15 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A16 2.11451 0.00000 0.00000 0.00001 0.00001 2.11452 A17 2.05268 -0.00000 0.00000 -0.00001 -0.00001 2.05267 A18 2.11599 0.00000 0.00000 0.00000 0.00000 2.11599 A19 2.11278 0.00000 0.00000 0.00001 0.00001 2.11278 A20 2.11353 0.00000 0.00000 0.00000 0.00000 2.11353 A21 2.05688 -0.00000 0.00000 -0.00001 -0.00001 2.05687 A22 2.11397 0.00000 0.00000 0.00000 0.00000 2.11398 A23 2.08471 0.00000 0.00000 0.00001 0.00001 2.08472 A24 2.08419 -0.00000 0.00000 -0.00001 -0.00001 2.08418 A25 2.10852 0.00000 0.00000 0.00000 0.00000 2.10853 A26 2.10920 -0.00000 0.00000 -0.00003 -0.00003 2.10917 A27 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 A29 2.07319 -0.00000 0.00000 -0.00001 -0.00001 2.07318 A30 2.14407 0.00000 0.00000 0.00001 0.00001 2.14407 A31 2.10806 0.00000 0.00000 0.00000 0.00000 2.10806 A32 2.10102 0.00000 0.00000 0.00002 0.00002 2.10104 A33 2.07407 -0.00000 0.00000 -0.00002 -0.00002 2.07405 A34 2.11300 0.00000 0.00000 0.00000 0.00000 2.11301 A35 2.08678 0.00000 0.00000 0.00001 0.00001 2.08679 A36 2.08308 -0.00000 0.00000 -0.00001 -0.00001 2.08307 A37 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A38 2.07632 -0.00000 0.00000 -0.00001 -0.00001 2.07631 A39 2.10021 -0.00000 0.00000 0.00001 0.00001 2.10022 A40 1.93661 -0.00001 0.00000 -0.00014 -0.00014 1.93648 A41 1.89700 0.00000 0.00000 0.00001 0.00001 1.89701 A42 1.93656 0.00000 0.00000 0.00011 0.00011 1.93667 A43 1.90931 0.00000 0.00000 -0.00004 -0.00004 1.90927 A44 1.87483 0.00000 0.00000 0.00000 0.00000 1.87483 A45 1.90929 0.00000 0.00000 0.00005 0.00005 1.90934 A46 2.11334 0.00000 0.00000 0.00000 0.00000 2.11335 A47 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A48 2.08155 -0.00000 0.00000 -0.00000 -0.00000 2.08154 A49 2.11672 0.00000 0.00000 0.00000 0.00000 2.11672 A50 2.08507 0.00000 0.00000 0.00001 0.00001 2.08508 A51 2.08138 -0.00000 0.00000 -0.00001 -0.00001 2.08137 D1 2.63729 -0.00000 0.00000 0.00019 0.00019 2.63748 D2 -0.52454 0.00000 0.00000 0.00021 0.00021 -0.52432 D3 -1.55860 -0.00000 0.00000 0.00020 0.00020 -1.55840 D4 1.56276 0.00000 0.00000 0.00022 0.00022 1.56298 D5 0.52802 -0.00000 0.00000 0.00020 0.00020 0.52822 D6 -2.63381 0.00000 0.00000 0.00022 0.00022 -2.63359 D7 3.11458 0.00000 0.00000 0.00002 0.00002 3.11460 D8 -0.03687 0.00000 0.00000 0.00002 0.00002 -0.03685 D9 -0.00746 0.00000 0.00000 0.00000 0.00000 -0.00746 D10 3.12426 0.00000 0.00000 0.00000 0.00000 3.12427 D11 -3.11909 -0.00000 0.00000 -0.00003 -0.00003 -3.11912 D12 0.01660 -0.00000 0.00000 -0.00004 -0.00004 0.01656 D13 0.00295 -0.00000 0.00000 -0.00001 -0.00001 0.00294 D14 3.13865 -0.00000 0.00000 -0.00002 -0.00002 3.13863 D15 0.00662 0.00000 0.00000 0.00001 0.00001 0.00663 D16 3.11626 0.00000 0.00000 0.00001 0.00001 3.11627 D17 -3.12513 0.00000 0.00000 0.00001 0.00001 -3.12512 D18 -0.01549 0.00000 0.00000 0.00001 0.00001 -0.01548 D19 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D20 -0.00101 -0.00000 0.00000 -0.00001 -0.00001 -0.00102 D21 0.02737 -0.00000 0.00000 -0.00001 -0.00001 0.02737 D22 -3.11053 -0.00000 0.00000 -0.00001 -0.00001 -3.11055 D23 0.66334 0.00000 0.00000 0.00006 0.00006 0.66339 D24 -2.47795 0.00000 0.00000 0.00006 0.00006 -2.47789 D25 -2.48208 0.00000 0.00000 0.00007 0.00007 -2.48201 D26 0.65983 0.00000 0.00000 0.00006 0.00006 0.65989 D27 -0.00348 -0.00000 0.00000 0.00000 0.00000 -0.00348 D28 -3.11966 -0.00000 0.00000 -0.00001 -0.00001 -3.11967 D29 -3.14139 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D30 0.02562 -0.00000 0.00000 -0.00002 -0.00002 0.02561 D31 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D32 0.02721 -0.00000 0.00000 -0.00002 -0.00002 0.02719 D33 -0.00006 -0.00000 0.00000 -0.00001 -0.00001 -0.00007 D34 -3.11469 -0.00000 0.00000 -0.00002 -0.00002 -3.11471 D35 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D36 0.02735 -0.00000 0.00000 0.00000 0.00000 0.02736 D37 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D38 -3.11394 -0.00000 0.00000 0.00000 0.00000 -3.11394 D39 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D40 -3.13163 0.00000 0.00000 0.00001 0.00001 -3.13162 D41 3.11486 0.00000 0.00000 0.00001 0.00001 3.11486 D42 -0.01700 0.00000 0.00000 0.00002 0.00002 -0.01698 D43 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D44 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D45 3.13169 -0.00000 0.00000 0.00000 0.00000 3.13169 D46 -0.00949 -0.00000 0.00000 -0.00005 -0.00005 -0.00953 D47 0.00043 -0.00000 0.00000 -0.00001 -0.00001 0.00042 D48 3.13170 -0.00000 0.00000 -0.00004 -0.00004 3.13167 D49 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D50 -0.01032 0.00000 0.00000 0.00002 0.00002 -0.01030 D51 0.00183 0.00000 0.00000 -0.00003 -0.00003 0.00179 D52 -3.13986 0.00000 0.00000 0.00005 0.00005 -3.13981 D53 -3.13933 0.00000 0.00000 -0.00009 -0.00009 -3.13942 D54 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D55 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D56 3.11380 0.00000 0.00000 0.00001 0.00001 3.11381 D57 -3.13171 0.00000 0.00000 0.00002 0.00002 -3.13169 D58 -0.01763 0.00000 0.00000 0.00003 0.00003 -0.01759 D59 1.04055 0.00000 0.00000 0.00079 0.00079 1.04134 D60 3.14073 -0.00000 0.00000 0.00066 0.00066 3.14139 D61 -1.04233 0.00000 0.00000 0.00080 0.00080 -1.04154 D62 -2.10113 0.00000 0.00000 0.00087 0.00087 -2.10026 D63 -0.00095 -0.00000 0.00000 0.00074 0.00074 -0.00021 D64 2.09917 0.00000 0.00000 0.00088 0.00088 2.10005 D65 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D66 -3.13320 0.00000 0.00000 0.00002 0.00002 -3.13318 D67 3.11878 0.00000 0.00000 0.00002 0.00002 3.11880 D68 -0.01693 0.00000 0.00000 0.00003 0.00003 -0.01690 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-4.341494D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3961 -DE/DX = 0.0 ! ! R6 R(2,23) 1.396 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3997 -DE/DX = 0.0 ! ! R10 R(4,26) 1.0835 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4808 -DE/DX = 0.0 ! ! R12 R(5,22) 1.3996 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4035 -DE/DX = 0.0 ! ! R14 R(6,11) 1.4002 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R16 R(7,21) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3993 -DE/DX = 0.0 ! ! R18 R(8,20) 1.0825 -DE/DX = 0.0 ! ! R19 R(9,10) 1.3979 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4956 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3875 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0825 -DE/DX = 0.0 ! ! R23 R(11,12) 1.0831 -DE/DX = 0.0 ! ! R24 R(14,15) 1.2167 -DE/DX = 0.0 ! ! R25 R(14,16) 1.5164 -DE/DX = 0.0 ! ! R26 R(16,17) 1.0931 -DE/DX = 0.0 ! ! R27 R(16,18) 1.0878 -DE/DX = 0.0 ! ! R28 R(16,19) 1.0931 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3883 -DE/DX = 0.0 ! ! R30 R(22,25) 1.0835 -DE/DX = 0.0 ! ! R31 R(23,24) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,28) 111.4307 -DE/DX = 0.0 ! ! A2 A(2,1,29) 110.9918 -DE/DX = 0.0 ! ! A3 A(2,1,30) 111.4024 -DE/DX = 0.0 ! ! A4 A(28,1,29) 107.3554 -DE/DX = 0.0 ! ! A5 A(28,1,30) 108.1267 -DE/DX = 0.0 ! ! A6 A(29,1,30) 107.3392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1626 -DE/DX = 0.0 ! ! A8 A(1,2,23) 121.1664 -DE/DX = 0.0 ! ! A9 A(3,2,23) 117.6613 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2877 -DE/DX = 0.0 ! ! A11 A(2,3,27) 119.4696 -DE/DX = 0.0 ! ! A12 A(4,3,27) 119.2403 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0751 -DE/DX = 0.0 ! ! A14 A(3,4,26) 119.2723 -DE/DX = 0.0 ! ! A15 A(5,4,26) 119.6274 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.1526 -DE/DX = 0.0 ! ! A17 A(4,5,22) 117.6098 -DE/DX = 0.0 ! ! A18 A(6,5,22) 121.2372 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.0531 -DE/DX = 0.0 ! ! A20 A(5,6,11) 121.0962 -DE/DX = 0.0 ! ! A21 A(7,6,11) 117.8507 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.1217 -DE/DX = 0.0 ! ! A23 A(6,7,21) 119.445 -DE/DX = 0.0 ! ! A24 A(8,7,21) 119.4155 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.8095 -DE/DX = 0.0 ! ! A26 A(7,8,20) 120.848 -DE/DX = 0.0 ! ! A27 A(9,8,20) 118.3402 -DE/DX = 0.0 ! ! A28 A(8,9,10) 118.3692 -DE/DX = 0.0 ! ! A29 A(8,9,14) 118.7849 -DE/DX = 0.0 ! ! A30 A(10,9,14) 122.8459 -DE/DX = 0.0 ! ! A31 A(9,10,11) 120.7827 -DE/DX = 0.0 ! ! A32 A(9,10,13) 120.3794 -DE/DX = 0.0 ! ! A33 A(11,10,13) 118.8354 -DE/DX = 0.0 ! ! A34 A(6,11,10) 121.0662 -DE/DX = 0.0 ! ! A35 A(6,11,12) 119.5637 -DE/DX = 0.0 ! ! A36 A(10,11,12) 119.3515 -DE/DX = 0.0 ! ! A37 A(9,14,15) 120.7025 -DE/DX = 0.0 ! ! A38 A(9,14,16) 118.9642 -DE/DX = 0.0 ! ! A39 A(15,14,16) 120.3333 -DE/DX = 0.0 ! ! A40 A(14,16,17) 110.9597 -DE/DX = 0.0 ! ! A41 A(14,16,18) 108.6902 -DE/DX = 0.0 ! ! A42 A(14,16,19) 110.9566 -DE/DX = 0.0 ! ! A43 A(17,16,18) 109.3955 -DE/DX = 0.0 ! ! A44 A(17,16,19) 107.4197 -DE/DX = 0.0 ! ! A45 A(18,16,19) 109.3944 -DE/DX = 0.0 ! ! A46 A(5,22,23) 121.0856 -DE/DX = 0.0 ! ! A47 A(5,22,25) 119.6348 -DE/DX = 0.0 ! ! A48 A(23,22,25) 119.2638 -DE/DX = 0.0 ! ! A49 A(2,23,22) 121.279 -DE/DX = 0.0 ! ! A50 A(2,23,24) 119.4657 -DE/DX = 0.0 ! ! A51 A(22,23,24) 119.2544 -DE/DX = 0.0 ! ! D1 D(28,1,2,3) 151.1055 -DE/DX = 0.0 ! ! D2 D(28,1,2,23) -30.0537 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) -89.301 -DE/DX = 0.0 ! ! D4 D(29,1,2,23) 89.5397 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) 30.2532 -DE/DX = 0.0 ! ! D6 D(30,1,2,23) -150.9061 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 178.4523 -DE/DX = 0.0 ! ! D8 D(1,2,3,27) -2.1128 -DE/DX = 0.0 ! ! D9 D(23,2,3,4) -0.4277 -DE/DX = 0.0 ! ! D10 D(23,2,3,27) 179.0072 -DE/DX = 0.0 ! ! D11 D(1,2,23,22) -178.7109 -DE/DX = 0.0 ! ! D12 D(1,2,23,24) 0.9514 -DE/DX = 0.0 ! ! D13 D(3,2,23,22) 0.1691 -DE/DX = 0.0 ! ! D14 D(3,2,23,24) 179.8314 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.3794 -DE/DX = 0.0 ! ! D16 D(2,3,4,26) 178.5484 -DE/DX = 0.0 ! ! D17 D(27,3,4,5) -179.0567 -DE/DX = 0.0 ! ! D18 D(27,3,4,26) -0.8877 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 179.7309 -DE/DX = 0.0 ! ! D20 D(3,4,5,22) -0.0579 -DE/DX = 0.0 ! ! D21 D(26,4,5,6) 1.5684 -DE/DX = 0.0 ! ! D22 D(26,4,5,22) -178.2205 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 38.0064 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -141.9758 -DE/DX = 0.0 ! ! D25 D(22,5,6,7) -142.2125 -DE/DX = 0.0 ! ! D26 D(22,5,6,11) 37.8053 -DE/DX = 0.0 ! ! D27 D(4,5,22,23) -0.1995 -DE/DX = 0.0 ! ! D28 D(4,5,22,25) -178.7432 -DE/DX = 0.0 ! ! D29 D(6,5,22,23) -179.9881 -DE/DX = 0.0 ! ! D30 D(6,5,22,25) 1.4681 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -179.9862 -DE/DX = 0.0 ! ! D32 D(5,6,7,21) 1.5589 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -0.0035 -DE/DX = 0.0 ! ! D34 D(11,6,7,21) -178.4584 -DE/DX = 0.0 ! ! D35 D(5,6,11,10) 179.9879 -DE/DX = 0.0 ! ! D36 D(5,6,11,12) 1.5672 -DE/DX = 0.0 ! ! D37 D(7,6,11,10) 0.0052 -DE/DX = 0.0 ! ! D38 D(7,6,11,12) -178.4155 -DE/DX = 0.0 ! ! D39 D(6,7,8,9) 0.0127 -DE/DX = 0.0 ! ! D40 D(6,7,8,20) -179.4292 -DE/DX = 0.0 ! ! D41 D(21,7,8,9) 178.4681 -DE/DX = 0.0 ! ! D42 D(21,7,8,20) -0.9738 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) -0.023 -DE/DX = 0.0 ! ! D44 D(7,8,9,14) 180.0009 -DE/DX = 0.0 ! ! D45 D(20,8,9,10) 179.4326 -DE/DX = 0.0 ! ! D46 D(20,8,9,14) -0.5436 -DE/DX = 0.0 ! ! D47 D(8,9,10,11) 0.0246 -DE/DX = 0.0 ! ! D48 D(8,9,10,13) 179.4335 -DE/DX = 0.0 ! ! D49 D(14,9,10,11) -180.0002 -DE/DX = 0.0 ! ! D50 D(14,9,10,13) -0.5914 -DE/DX = 0.0 ! ! D51 D(8,9,14,15) 0.1046 -DE/DX = 0.0 ! ! D52 D(8,9,14,16) -179.9006 -DE/DX = 0.0 ! ! D53 D(10,9,14,15) -179.8704 -DE/DX = 0.0 ! ! D54 D(10,9,14,16) 0.1243 -DE/DX = 0.0 ! ! D55 D(9,10,11,6) -0.0161 -DE/DX = 0.0 ! ! D56 D(9,10,11,12) 178.4078 -DE/DX = 0.0 ! ! D57 D(13,10,11,6) -179.434 -DE/DX = 0.0 ! ! D58 D(13,10,11,12) -1.01 -DE/DX = 0.0 ! ! D59 D(9,14,16,17) 59.6193 -DE/DX = 0.0 ! ! D60 D(9,14,16,18) 179.9506 -DE/DX = 0.0 ! ! D61 D(9,14,16,19) -59.7213 -DE/DX = 0.0 ! ! D62 D(15,14,16,17) -120.386 -DE/DX = 0.0 ! ! D63 D(15,14,16,18) -0.0546 -DE/DX = 0.0 ! ! D64 D(15,14,16,19) 120.2735 -DE/DX = 0.0 ! ! D65 D(5,22,23,2) 0.1439 -DE/DX = 0.0 ! ! D66 D(5,22,23,24) -179.519 -DE/DX = 0.0 ! ! D67 D(25,22,23,2) 178.6929 -DE/DX = 0.0 ! ! D68 D(25,22,23,24) -0.97 -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 0.157892D+01 0.401322D+01 0.133867D+02 x -0.747524D+00 -0.190002D+01 -0.633777D+01 y -0.573893D+00 -0.145869D+01 -0.486567D+01 z -0.126683D+01 -0.321995D+01 -0.107406D+02 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 0.195804D+03 0.290152D+02 0.322837D+02 aniso 0.182181D+03 0.269964D+02 0.300375D+02 xx 0.160147D+03 0.237313D+02 0.264047D+02 yx 0.186334D+02 0.276119D+01 0.307224D+01 yy 0.114934D+03 0.170315D+02 0.189501D+02 zx -0.169057D+01 -0.250516D+00 -0.278737D+00 zy 0.426667D+01 0.632255D+00 0.703478D+00 zz 0.312331D+03 0.462827D+02 0.514965D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.15984359 -0.03775622 0.20186009 6 -1.20526598 0.97662173 -2.08262544 6 0.11534146 1.73602671 -4.23649963 6 -1.14063784 2.61480234 -6.36553399 6 -3.77966777 2.78419559 -6.42109734 6 -5.12208110 3.73154597 -8.68624967 6 -4.28347445 3.12327303 -11.12771010 6 -5.53523299 4.00728394 -13.24573459 6 -7.67876942 5.53774012 -13.01175634 6 -8.52466253 6.15062247 -10.58546364 6 -7.26796486 5.26319087 -8.46215080 1 -7.93222039 5.80515992 -6.60356724 1 -10.16651708 7.34460141 -10.33309873 6 -8.96545153 6.44563701 -15.35858081 8 -8.16792890 5.86316264 -17.43491024 6 -11.28663738 8.10823732 -15.11395765 1 -10.84640284 9.84525594 -14.08635296 1 -11.95947591 8.58143551 -16.99782575 1 -12.78454135 7.13743625 -14.07433633 1 -4.89131377 3.51871460 -15.12487124 1 -2.65632508 1.90272237 -11.35785650 6 -5.10195094 2.03432190 -4.25663722 6 -3.83730107 1.14746795 -2.13606921 1 -4.91904110 0.56722459 -0.49420297 1 -7.14833652 2.10327399 -4.24568849 1 -0.05250120 3.23030695 -7.98702533 1 2.16370038 1.65540925 -4.24426812 1 -0.88466649 0.35003361 1.93780138 1 0.40050447 -2.08831337 0.07146233 1 2.03967076 0.79141569 0.38514837 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.157892D+01 0.401322D+01 0.133867D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.157892D+01 0.401322D+01 0.133867D+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 0.195804D+03 0.290152D+02 0.322837D+02 aniso 0.182181D+03 0.269964D+02 0.300375D+02 xx 0.192518D+03 0.285282D+02 0.317419D+02 yx -0.442163D+02 -0.655218D+01 -0.729028D+01 yy 0.135136D+03 0.200251D+02 0.222809D+02 zx 0.530211D+02 0.785691D+01 0.874200D+01 zy -0.490523D+02 -0.726881D+01 -0.808764D+01 zz 0.259759D+03 0.384923D+02 0.428284D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H14O1\BESSELMAN\31-D ec-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C15H14O Suzuki 4-methylboronic acid & 4′-bromoacetop henone\\0,1\C,0.0215859068,-0.0283867232,-0.13301359\C,0.0126301912,-0 .0174547075,1.374040718\C,1.2025417864,-0.0423027993,2.1037366703\C,1. 1983564886,-0.0002863226,3.4913671706\C,-0.0020034615,0.0606674654,4.2 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ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 3 hours 31 minutes 33.1 seconds. Elapsed time: 0 days 3 hours 32 minutes 18.3 seconds. File lengths (MBytes): RWF= 634 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 31 02:03:26 2024.