Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200541/Gau-29731.inp" -scrdir="/scratch/webmo-13362/200541/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 17-Jan-2018 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------- R,R Hydrobenzoin ---------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 13 D21 0 O 13 B24 1 A23 2 D22 0 H 25 B25 13 A24 1 D23 0 H 13 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 O 1 B28 2 A27 3 D26 0 H 29 B29 1 A28 2 D27 0 Variables: B1 1.51616 B2 1.34496 B3 1.34207 B4 1.3413 B5 1.34098 B6 1.34583 B7 1.10329 B8 1.10393 B9 1.10367 B10 1.10387 B11 1.10249 B12 1.54114 B13 1.51645 B14 1.34514 B15 1.34239 B16 1.34156 B17 1.34096 B18 1.34223 B19 1.10323 B20 1.10389 B21 1.10434 B22 1.10414 B23 1.10265 B24 1.41127 B25 0.9425 B26 1.1168 B27 1.11778 B28 1.4116 B29 0.94222 A1 121.18521 A2 121.06775 A3 120.09475 A4 119.4722 A5 118.18509 A6 120.22856 A7 119.78076 A8 120.14874 A9 119.79417 A10 118.7438 A11 114.54314 A12 114.61848 A13 120.82337 A14 121.02321 A15 120.08988 A16 119.48922 A17 120.06947 A18 118.6532 A19 119.99221 A20 120.26357 A21 120.14353 A22 120.09282 A23 108.87276 A24 105.92254 A25 109.85074 A26 109.66631 A27 107.55908 A28 106.31576 D1 179.53754 D2 -0.65258 D3 -0.40364 D4 1.48066 D5 178.45141 D6 -179.26154 D7 -179.88737 D8 179.28742 D9 179.04955 D10 50.632 D11 53.64379 D12 61.38254 D13 177.11364 D14 -0.18864 D15 0.49418 D16 -0.39137 D17 -178.99182 D18 -179.51008 D19 -178.98006 D20 -179.25584 D21 -1.85175 D22 173.85256 D23 -157.92004 D24 -70.4904 D25 173.84208 D26 -70.6567 D27 154.7143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 estimate D2E/DX2 ! ! R2 R(1,13) 1.5411 estimate D2E/DX2 ! ! R3 R(1,28) 1.1178 estimate D2E/DX2 ! ! R4 R(1,29) 1.4116 estimate D2E/DX2 ! ! R5 R(2,3) 1.345 estimate D2E/DX2 ! ! R6 R(2,7) 1.3458 estimate D2E/DX2 ! ! R7 R(3,4) 1.3421 estimate D2E/DX2 ! ! R8 R(3,12) 1.1025 estimate D2E/DX2 ! ! R9 R(4,5) 1.3413 estimate D2E/DX2 ! ! R10 R(4,11) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.341 estimate D2E/DX2 ! ! R12 R(5,10) 1.1037 estimate D2E/DX2 ! ! R13 R(6,7) 1.3418 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1033 estimate D2E/DX2 ! ! R16 R(13,14) 1.5164 estimate D2E/DX2 ! ! R17 R(13,25) 1.4113 estimate D2E/DX2 ! ! R18 R(13,27) 1.1168 estimate D2E/DX2 ! ! R19 R(14,15) 1.3451 estimate D2E/DX2 ! ! R20 R(14,19) 1.345 estimate D2E/DX2 ! ! R21 R(15,16) 1.3424 estimate D2E/DX2 ! ! R22 R(15,24) 1.1026 estimate D2E/DX2 ! ! R23 R(16,17) 1.3416 estimate D2E/DX2 ! ! R24 R(16,23) 1.1041 estimate D2E/DX2 ! ! R25 R(17,18) 1.341 estimate D2E/DX2 ! ! R26 R(17,22) 1.1043 estimate D2E/DX2 ! ! R27 R(18,19) 1.3422 estimate D2E/DX2 ! ! R28 R(18,21) 1.1039 estimate D2E/DX2 ! ! R29 R(19,20) 1.1032 estimate D2E/DX2 ! ! R30 R(25,26) 0.9425 estimate D2E/DX2 ! ! R31 R(29,30) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,13) 114.5431 estimate D2E/DX2 ! ! A2 A(2,1,28) 109.6663 estimate D2E/DX2 ! ! A3 A(2,1,29) 107.5591 estimate D2E/DX2 ! ! A4 A(13,1,28) 109.2305 estimate D2E/DX2 ! ! A5 A(13,1,29) 108.9716 estimate D2E/DX2 ! ! A6 A(28,1,29) 106.5586 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.1852 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.6008 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1851 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.0678 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.1878 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.7438 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0948 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.1104 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.7942 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4722 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.3773 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1487 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0882 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.7808 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.1309 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.075 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.2286 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.6959 estimate D2E/DX2 ! ! A25 A(1,13,14) 114.6185 estimate D2E/DX2 ! ! A26 A(1,13,25) 108.8728 estimate D2E/DX2 ! ! A27 A(1,13,27) 109.8507 estimate D2E/DX2 ! ! A28 A(14,13,25) 107.3422 estimate D2E/DX2 ! ! A29 A(14,13,27) 109.7769 estimate D2E/DX2 ! ! A30 A(25,13,27) 105.9931 estimate D2E/DX2 ! ! A31 A(13,14,15) 120.8234 estimate D2E/DX2 ! ! A32 A(13,14,19) 120.8672 estimate D2E/DX2 ! ! A33 A(15,14,19) 118.2547 estimate D2E/DX2 ! ! A34 A(14,15,16) 121.0232 estimate D2E/DX2 ! ! A35 A(14,15,24) 120.0928 estimate D2E/DX2 ! ! A36 A(16,15,24) 118.8761 estimate D2E/DX2 ! ! A37 A(15,16,17) 120.0899 estimate D2E/DX2 ! ! A38 A(15,16,23) 120.1435 estimate D2E/DX2 ! ! A39 A(17,16,23) 119.76 estimate D2E/DX2 ! ! A40 A(16,17,18) 119.4892 estimate D2E/DX2 ! ! A41 A(16,17,22) 120.2636 estimate D2E/DX2 ! ! A42 A(18,17,22) 120.2451 estimate D2E/DX2 ! ! A43 A(17,18,19) 120.0695 estimate D2E/DX2 ! ! A44 A(17,18,21) 119.9922 estimate D2E/DX2 ! ! A45 A(19,18,21) 119.9325 estimate D2E/DX2 ! ! A46 A(14,19,18) 121.0714 estimate D2E/DX2 ! ! A47 A(14,19,20) 120.2674 estimate D2E/DX2 ! ! A48 A(18,19,20) 118.6532 estimate D2E/DX2 ! ! A49 A(13,25,26) 105.9225 estimate D2E/DX2 ! ! A50 A(1,29,30) 106.3158 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 50.632 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -131.3578 estimate D2E/DX2 ! ! D3 D(28,1,2,3) 173.8421 estimate D2E/DX2 ! ! D4 D(28,1,2,7) -8.1478 estimate D2E/DX2 ! ! D5 D(29,1,2,3) -70.6567 estimate D2E/DX2 ! ! D6 D(29,1,2,7) 107.3535 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 53.6438 estimate D2E/DX2 ! ! D8 D(2,1,13,25) 173.8526 estimate D2E/DX2 ! ! D9 D(2,1,13,27) -70.4904 estimate D2E/DX2 ! ! D10 D(28,1,13,14) -69.8003 estimate D2E/DX2 ! ! D11 D(28,1,13,25) 50.4085 estimate D2E/DX2 ! ! D12 D(28,1,13,27) 166.0655 estimate D2E/DX2 ! ! D13 D(29,1,13,14) 174.1535 estimate D2E/DX2 ! ! D14 D(29,1,13,25) -65.6378 estimate D2E/DX2 ! ! D15 D(29,1,13,27) 50.0193 estimate D2E/DX2 ! ! D16 D(2,1,29,30) 154.7143 estimate D2E/DX2 ! ! D17 D(13,1,29,30) 30.0 estimate D2E/DX2 ! ! D18 D(28,1,29,30) -87.7472 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 179.5375 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -0.1603 estimate D2E/DX2 ! ! D21 D(7,2,3,4) 1.4807 estimate D2E/DX2 ! ! D22 D(7,2,3,12) -178.2172 estimate D2E/DX2 ! ! D23 D(1,2,7,6) -179.3575 estimate D2E/DX2 ! ! D24 D(1,2,7,8) 0.3827 estimate D2E/DX2 ! ! D25 D(3,2,7,6) -1.2887 estimate D2E/DX2 ! ! D26 D(3,2,7,8) 178.4514 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.6526 estimate D2E/DX2 ! ! D28 D(2,3,4,11) 179.6573 estimate D2E/DX2 ! ! D29 D(12,3,4,5) 179.0495 estimate D2E/DX2 ! ! D30 D(12,3,4,11) -0.6405 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -0.4036 estimate D2E/DX2 ! ! D32 D(3,4,5,10) -179.9221 estimate D2E/DX2 ! ! D33 D(11,4,5,6) 179.2874 estimate D2E/DX2 ! ! D34 D(11,4,5,10) -0.2311 estimate D2E/DX2 ! ! D35 D(4,5,6,7) 0.593 estimate D2E/DX2 ! ! D36 D(4,5,6,9) -179.2615 estimate D2E/DX2 ! ! D37 D(10,5,6,7) -179.8874 estimate D2E/DX2 ! ! D38 D(10,5,6,9) 0.2581 estimate D2E/DX2 ! ! D39 D(5,6,7,2) 0.2675 estimate D2E/DX2 ! ! D40 D(5,6,7,8) -179.4765 estimate D2E/DX2 ! ! D41 D(9,6,7,2) -179.8784 estimate D2E/DX2 ! ! D42 D(9,6,7,8) 0.3775 estimate D2E/DX2 ! ! D43 D(1,13,14,15) 61.3825 estimate D2E/DX2 ! ! D44 D(1,13,14,19) -121.3556 estimate D2E/DX2 ! ! D45 D(25,13,14,15) -59.6715 estimate D2E/DX2 ! ! D46 D(25,13,14,19) 117.5904 estimate D2E/DX2 ! ! D47 D(27,13,14,15) -174.4441 estimate D2E/DX2 ! ! D48 D(27,13,14,19) 2.8178 estimate D2E/DX2 ! ! D49 D(1,13,25,26) -157.92 estimate D2E/DX2 ! ! D50 D(14,13,25,26) -33.3122 estimate D2E/DX2 ! ! D51 D(27,13,25,26) 83.9618 estimate D2E/DX2 ! ! D52 D(13,14,15,16) 177.1136 estimate D2E/DX2 ! ! D53 D(13,14,15,24) -1.8518 estimate D2E/DX2 ! ! D54 D(19,14,15,16) -0.2182 estimate D2E/DX2 ! ! D55 D(19,14,15,24) -179.1836 estimate D2E/DX2 ! ! D56 D(13,14,19,18) -177.0082 estimate D2E/DX2 ! ! D57 D(13,14,19,20) 1.9472 estimate D2E/DX2 ! ! D58 D(15,14,19,18) 0.3225 estimate D2E/DX2 ! ! D59 D(15,14,19,20) 179.2779 estimate D2E/DX2 ! ! D60 D(14,15,16,17) -0.1886 estimate D2E/DX2 ! ! D61 D(14,15,16,23) -179.2558 estimate D2E/DX2 ! ! D62 D(24,15,16,17) 178.7891 estimate D2E/DX2 ! ! D63 D(24,15,16,23) -0.2781 estimate D2E/DX2 ! ! D64 D(15,16,17,18) 0.4942 estimate D2E/DX2 ! ! D65 D(15,16,17,22) -178.9801 estimate D2E/DX2 ! ! D66 D(23,16,17,18) 179.565 estimate D2E/DX2 ! ! D67 D(23,16,17,22) 0.0907 estimate D2E/DX2 ! ! D68 D(16,17,18,19) -0.3914 estimate D2E/DX2 ! ! D69 D(16,17,18,21) -179.5101 estimate D2E/DX2 ! ! D70 D(22,17,18,19) 179.083 estimate D2E/DX2 ! ! D71 D(22,17,18,21) -0.0357 estimate D2E/DX2 ! ! D72 D(17,18,19,14) -0.0199 estimate D2E/DX2 ! ! D73 D(17,18,19,20) -178.9918 estimate D2E/DX2 ! ! D74 D(21,18,19,14) 179.0993 estimate D2E/DX2 ! ! D75 D(21,18,19,20) 0.1274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 166 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 1.516164 3 6 0 1.150608 0.000000 2.212591 4 6 0 1.147876 0.009278 3.554629 5 6 0 -0.013840 0.031979 4.224696 6 6 0 -1.168394 0.053490 3.542956 7 6 0 -1.157708 0.040223 2.201266 8 1 0 -2.120695 0.067309 1.663531 9 1 0 -2.127202 0.084571 4.089204 10 1 0 -0.021508 0.040987 5.328305 11 1 0 2.101609 0.003419 4.110399 12 1 0 2.118323 -0.002666 1.684386 13 6 0 0.889222 -1.083790 -0.640157 14 6 0 0.610710 -2.494704 -0.159154 15 6 0 -0.593463 -3.062920 -0.350183 16 6 0 -0.826890 -4.331287 0.022335 17 6 0 0.148451 -5.055442 0.591626 18 6 0 1.351712 -4.499023 0.793475 19 6 0 1.576790 -3.229557 0.420151 20 1 0 2.580248 -2.800568 0.581920 21 1 0 2.162644 -5.089806 1.253847 22 1 0 -0.035409 -6.104429 0.883854 23 1 0 -1.817175 -4.787218 -0.152538 24 1 0 -1.403337 -2.492577 -0.834579 25 8 0 0.692243 -1.069164 -2.037533 26 1 0 0.956097 -1.920221 -2.344769 27 1 0 1.965925 -0.835096 -0.478567 28 1 0 -1.046504 -0.112909 -0.376179 29 8 0 0.445775 1.269857 -0.425864 30 1 0 0.812103 1.147294 -1.285260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516164 0.000000 3 C 2.493884 1.344957 0.000000 4 C 3.735384 2.339454 1.342073 0.000000 5 C 4.224839 2.708756 2.324978 1.341301 0.000000 6 C 3.731024 2.340062 2.674043 2.316722 1.340981 7 C 2.487464 1.345834 2.308694 2.673624 2.324386 8 H 2.696148 2.126874 3.317744 3.776663 3.316573 9 H 4.610177 3.339562 3.777945 3.319274 2.118354 10 H 5.328506 3.812422 3.329146 2.124710 1.103673 11 H 4.616508 3.338686 2.122754 1.103866 2.118726 12 H 2.706373 2.124994 1.102488 2.107064 3.316699 13 C 1.541142 2.571971 3.062857 4.342572 5.072203 14 C 2.573295 3.066465 3.484281 4.511171 5.098266 15 C 3.139475 3.635509 4.357875 5.264810 5.553726 16 C 4.409568 4.655676 5.240970 5.934417 6.112198 17 C 5.092107 5.141430 5.402716 5.952280 6.253590 18 C 4.764235 4.752958 4.721815 5.290586 5.845338 19 C 3.618402 3.757333 3.718132 4.527579 5.257592 20 H 3.852206 3.920928 3.542053 4.334043 5.293621 21 H 5.670563 5.536422 5.277266 5.685421 6.308383 22 H 6.168185 6.137192 6.358949 6.775738 6.986930 23 H 5.122778 5.385550 6.108930 6.748407 6.755505 24 H 2.979734 3.702470 4.692635 5.659781 5.822400 25 O 2.402884 3.775060 4.406446 5.713398 6.397388 26 H 3.177941 4.416806 4.949204 6.209883 6.921685 27 H 2.188898 2.922533 2.933336 4.201053 5.176096 28 H 1.117779 2.165382 3.397320 4.503497 4.717567 29 O 1.411600 2.362780 3.011773 4.233950 4.834387 30 H 1.904649 3.134289 3.696732 4.983207 5.682052 6 7 8 9 10 6 C 0.000000 7 C 1.341797 0.000000 8 H 2.106966 1.103285 0.000000 9 H 1.103932 2.122780 2.425744 0.000000 10 H 2.122022 3.327059 4.223488 2.443607 0.000000 11 H 3.319250 3.777471 4.880481 4.229642 2.447925 12 H 3.776234 3.316833 4.239647 4.880086 4.225983 13 C 4.798502 3.677909 3.961263 5.729811 6.141424 14 C 4.833644 3.889054 4.164933 5.674272 6.077963 15 C 5.019869 4.056816 4.023160 5.653955 6.496661 16 C 5.633618 4.895638 4.869815 6.142478 6.922336 17 C 6.045297 5.501163 5.704436 6.620527 6.959785 18 C 5.885232 5.374366 5.802241 6.631290 6.562173 19 C 5.297767 4.619665 5.107516 6.177779 6.110728 20 H 5.564683 4.966356 5.611904 6.541036 6.113244 21 H 6.541355 6.183812 6.716448 7.294944 6.906285 22 H 6.802532 6.383720 6.560996 7.276922 7.584160 23 H 6.124544 5.411051 5.191980 6.467056 7.521677 24 H 5.069562 3.961283 3.648036 5.604401 6.805111 25 O 5.988671 4.756099 4.785611 6.842316 7.483145 26 H 6.563101 5.383117 5.429861 7.410933 7.979857 27 H 5.175538 4.207704 4.701424 6.201936 6.199773 28 H 3.924559 2.584384 2.312311 4.598539 5.797882 29 O 4.453833 3.314359 3.521145 5.330193 5.902452 30 H 5.332020 4.154711 4.296864 6.217215 6.757075 11 12 13 14 15 11 H 0.000000 12 H 2.426078 0.000000 13 C 5.021920 2.843065 0.000000 14 C 5.166476 3.446997 1.516447 0.000000 15 C 6.046704 4.567100 2.489858 1.345137 0.000000 16 C 6.639130 5.493055 3.732314 2.339373 1.342390 17 C 6.464415 5.532184 4.223748 2.708271 2.325421 18 C 5.642367 4.647433 3.732695 2.339632 2.674706 19 C 4.934115 3.507758 2.490244 1.344958 2.308935 20 H 4.532285 3.042542 2.701919 2.126458 3.318145 21 H 5.839910 5.105518 4.610533 3.337608 3.778532 22 H 7.230716 6.520040 5.327698 3.812539 3.329422 23 H 7.515298 6.461762 4.612780 3.339205 2.123615 24 H 6.554956 4.994690 2.697834 2.124286 1.102645 25 O 6.397954 4.125991 1.411267 2.359475 2.911230 26 H 6.832407 4.611060 1.899945 2.286097 2.772232 27 H 4.666918 2.322613 1.116803 2.166318 3.395607 28 H 5.482110 3.778123 2.181588 2.909709 2.984709 29 O 4.992327 2.978236 2.404625 3.777600 4.456310 30 H 5.664310 3.442008 2.323756 3.817437 4.536065 16 17 18 19 20 16 C 0.000000 17 C 1.341560 0.000000 18 C 2.317132 1.340963 0.000000 19 C 2.673901 2.324525 1.342228 0.000000 20 H 3.776880 3.316351 2.106847 1.103235 0.000000 21 H 3.321038 2.120540 1.103892 2.121038 2.422083 22 H 2.124310 1.104344 2.123583 3.328528 4.224727 23 H 1.104137 2.118823 3.319615 3.778000 4.880936 24 H 2.108897 3.318190 3.777126 3.316421 4.239137 25 O 4.146356 4.806101 4.495936 3.389681 3.663859 26 H 3.820401 4.370849 4.081091 3.121603 3.460981 27 H 4.502674 4.718034 3.926793 2.586999 2.316270 28 H 4.242847 5.176214 5.133958 4.150820 4.614628 29 O 5.761369 6.413509 5.965525 4.715895 4.705313 30 H 5.866085 6.514374 6.040961 4.759201 4.711509 21 22 23 24 25 21 H 0.000000 22 H 2.449039 0.000000 23 H 4.231837 2.446190 0.000000 24 H 4.880917 4.227259 2.429366 0.000000 25 O 5.400077 5.866676 4.865626 2.804401 0.000000 26 H 4.944903 5.377238 4.551548 2.859230 0.942502 27 H 4.598099 5.798914 5.480640 3.771726 2.026679 28 H 6.142078 6.205507 4.742690 2.449547 2.588003 29 O 6.798116 7.505132 6.471771 4.212146 2.851183 30 H 6.868220 7.616484 6.588976 4.284851 2.343708 26 27 28 29 30 26 H 0.000000 27 H 2.383266 0.000000 28 H 3.339481 3.099478 0.000000 29 O 3.757555 2.597010 2.035045 0.000000 30 H 3.248530 2.431446 2.422593 0.942220 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.657995 1.534952 0.363954 2 6 0 1.540638 0.315264 0.184911 3 6 0 1.853468 -0.144287 -1.039777 4 6 0 2.642469 -1.218686 -1.195673 5 6 0 3.144411 -1.846054 -0.121638 6 6 0 2.857854 -1.386025 1.104938 7 6 0 2.065188 -0.313554 1.252949 8 1 0 1.851557 0.050670 2.272233 9 1 0 3.278166 -1.891106 1.992009 10 1 0 3.794789 -2.729238 -0.244472 11 1 0 2.884517 -1.585756 -2.208191 12 1 0 1.465933 0.363753 -1.938216 13 6 0 -0.663117 1.490990 -0.428414 14 6 0 -1.502234 0.250717 -0.189216 15 6 0 -1.976267 -0.034834 1.036813 16 6 0 -2.766834 -1.100140 1.242091 17 6 0 -3.099816 -1.898217 0.216430 18 6 0 -2.628955 -1.628381 -1.009809 19 6 0 -1.837295 -0.562511 -1.206717 20 1 0 -1.476789 -0.352788 -2.228078 21 1 0 -2.904203 -2.274865 -1.861204 22 1 0 -3.763617 -2.765703 0.378947 23 1 0 -3.157828 -1.313999 2.252292 24 1 0 -1.731628 0.619060 1.890277 25 8 0 -1.448921 2.606474 -0.068019 26 1 0 -2.337592 2.376701 -0.281980 27 1 0 -0.454484 1.601340 -1.519993 28 1 0 0.431868 1.679651 1.449015 29 8 0 1.401623 2.662632 -0.045887 30 1 0 0.772676 3.314027 -0.306440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7467188 0.4373919 0.3387425 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1069.2501889599 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 3.05D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -687.981319839 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.9994 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 **** Warning!!: The largest alpha MO coefficient is 0.10946331D+02 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1264163060 words. Actual scratch disk usage= 1249142004 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1012298543D+00 E2= -0.2881703125D+00 alpha-beta T2 = 0.5189225796D+00 E2= -0.1550781382D+01 beta-beta T2 = 0.1012298543D+00 E2= -0.2881703125D+00 ANorm= 0.1312014591D+01 E2 = -0.2127122007D+01 EUMP2 = -0.69010844184638D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.98D-03 Max=4.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.64D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.09D-04 Max=4.63D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.37D-05 Max=2.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.57D-05 Max=8.82D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.25D-06 Max=3.50D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.68D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.02D-06 Max=3.84D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.62D-07 Max=7.89D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.10D-07 Max=2.45D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.10D-08 Max=7.70D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.13D-08 Max=2.92D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.80D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.33D-09 Max=3.80D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.04D-10 Max=1.26D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.38D-10 Max=3.82D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.33D-11 Max=1.30D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=1.51D-11 Max=2.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56920 -20.54974 -11.29389 -11.28584 -11.23240 Alpha occ. eigenvalues -- -11.23044 -11.23026 -11.22910 -11.22840 -11.22773 Alpha occ. eigenvalues -- -11.22113 -11.21903 -11.21841 -11.21749 -11.21695 Alpha occ. eigenvalues -- -11.21623 -1.39024 -1.35707 -1.19153 -1.17901 Alpha occ. eigenvalues -- -1.06912 -1.03955 -1.03439 -1.02272 -0.96476 Alpha occ. eigenvalues -- -0.87665 -0.83886 -0.82713 -0.82161 -0.78555 Alpha occ. eigenvalues -- -0.73379 -0.70744 -0.69154 -0.66751 -0.65917 Alpha occ. eigenvalues -- -0.65269 -0.62272 -0.61332 -0.60883 -0.59023 Alpha occ. eigenvalues -- -0.58702 -0.58009 -0.57303 -0.55840 -0.53339 Alpha occ. eigenvalues -- -0.51981 -0.51469 -0.49855 -0.49200 -0.48211 Alpha occ. eigenvalues -- -0.46749 -0.44752 -0.43104 -0.35207 -0.34907 Alpha occ. eigenvalues -- -0.33796 -0.33305 Alpha virt. eigenvalues -- 0.13877 0.14062 0.16257 0.16709 0.21599 Alpha virt. eigenvalues -- 0.23148 0.23419 0.24507 0.27207 0.28982 Alpha virt. eigenvalues -- 0.29232 0.30682 0.31645 0.32288 0.33919 Alpha virt. eigenvalues -- 0.34160 0.35572 0.36872 0.37875 0.39112 Alpha virt. eigenvalues -- 0.42162 0.42619 0.44649 0.47402 0.48026 Alpha virt. eigenvalues -- 0.49759 0.51127 0.52007 0.53936 0.54432 Alpha virt. eigenvalues -- 0.55062 0.55937 0.56637 0.65681 0.68440 Alpha virt. eigenvalues -- 0.70780 0.73919 0.74645 0.76038 0.77407 Alpha virt. eigenvalues -- 0.78305 0.79741 0.80397 0.81135 0.81741 Alpha virt. eigenvalues -- 0.82181 0.82474 0.82939 0.83363 0.84407 Alpha virt. eigenvalues -- 0.84795 0.85397 0.86274 0.86843 0.87359 Alpha virt. eigenvalues -- 0.87804 0.89848 0.91026 0.92861 0.93235 Alpha virt. eigenvalues -- 0.93741 0.96291 0.98942 0.99273 1.03695 Alpha virt. eigenvalues -- 1.05292 1.06102 1.06658 1.07811 1.08387 Alpha virt. eigenvalues -- 1.08867 1.09495 1.10140 1.11615 1.12932 Alpha virt. eigenvalues -- 1.13244 1.14667 1.15974 1.16064 1.18662 Alpha virt. eigenvalues -- 1.18906 1.20630 1.21610 1.23310 1.24115 Alpha virt. eigenvalues -- 1.24937 1.25079 1.26961 1.30309 1.31040 Alpha virt. eigenvalues -- 1.32521 1.33294 1.36247 1.37147 1.38792 Alpha virt. eigenvalues -- 1.40430 1.42340 1.44044 1.45433 1.46475 Alpha virt. eigenvalues -- 1.47171 1.48530 1.48892 1.50940 1.55624 Alpha virt. eigenvalues -- 1.58638 1.59399 1.63825 1.65366 1.66692 Alpha virt. eigenvalues -- 1.69182 1.70638 1.72934 1.74312 1.75971 Alpha virt. eigenvalues -- 1.77858 1.78212 1.79516 1.80016 1.80364 Alpha virt. eigenvalues -- 1.81276 1.81875 1.86229 1.93290 1.94238 Alpha virt. eigenvalues -- 1.97110 2.00176 2.06878 2.10597 2.12474 Alpha virt. eigenvalues -- 2.13281 2.14941 2.18004 2.18699 2.19711 Alpha virt. eigenvalues -- 2.21490 2.22823 2.23238 2.25403 2.28700 Alpha virt. eigenvalues -- 2.29346 2.31327 2.33062 2.38386 2.41074 Alpha virt. eigenvalues -- 2.44200 2.45334 2.46838 2.47675 2.49344 Alpha virt. eigenvalues -- 2.50454 2.51195 2.52119 2.53289 2.56149 Alpha virt. eigenvalues -- 2.57127 2.57923 2.58482 2.62290 2.64030 Alpha virt. eigenvalues -- 2.67350 2.68588 2.68663 2.69717 2.70538 Alpha virt. eigenvalues -- 2.71612 2.76901 2.78984 2.88212 2.88676 Alpha virt. eigenvalues -- 2.90566 2.94371 2.94969 2.97015 2.97842 Alpha virt. eigenvalues -- 3.01246 3.03634 3.10936 3.12159 3.12587 Alpha virt. eigenvalues -- 3.15516 3.16744 3.19547 3.20860 3.22113 Alpha virt. eigenvalues -- 3.22307 3.24164 3.24699 3.29647 3.35870 Alpha virt. eigenvalues -- 3.38538 3.52477 3.54752 3.94440 3.95852 Alpha virt. eigenvalues -- 4.19657 4.35752 4.54717 4.55376 4.56530 Alpha virt. eigenvalues -- 4.56948 4.59645 4.64829 4.75105 4.76339 Alpha virt. eigenvalues -- 4.80085 4.86335 4.87973 5.04390 5.16438 Alpha virt. eigenvalues -- 5.23851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765673 0.307740 -0.044501 0.002809 0.000015 0.004187 2 C 0.307740 4.848571 0.547436 -0.027417 -0.044240 -0.031745 3 C -0.044501 0.547436 4.922782 0.547669 -0.039506 -0.053460 4 C 0.002809 -0.027417 0.547669 4.881238 0.560581 -0.036720 5 C 0.000015 -0.044240 -0.039506 0.560581 4.871769 0.565344 6 C 0.004187 -0.031745 -0.053460 -0.036720 0.565344 4.882907 7 C -0.031176 0.586444 -0.037724 -0.054047 -0.039274 0.544611 8 H -0.004378 -0.030608 0.003307 0.000262 0.002891 -0.031253 9 H -0.000119 0.002090 0.000401 0.002847 -0.031175 0.379722 10 H 0.000008 0.000410 0.002812 -0.030688 0.379659 -0.030836 11 H -0.000117 0.001871 -0.030325 0.380351 -0.030599 0.002823 12 H -0.004113 -0.033095 0.376964 -0.029424 0.002791 0.000320 13 C 0.386055 -0.042254 -0.010150 -0.000213 0.000030 -0.000151 14 C -0.047631 -0.005651 0.000236 -0.000094 0.000021 -0.000039 15 C -0.007041 -0.000235 0.000333 -0.000001 0.000001 -0.000009 16 C -0.000095 -0.000066 -0.000011 0.000001 0.000001 -0.000002 17 C 0.000013 0.000029 0.000007 0.000001 -0.000001 0.000000 18 C -0.000141 -0.000058 -0.000068 -0.000010 0.000000 0.000003 19 C -0.000472 0.000703 0.000460 -0.000056 0.000007 -0.000016 20 H 0.000015 0.000076 0.000300 0.000010 0.000000 -0.000001 21 H 0.000002 -0.000001 -0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000002 -0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.000205 0.000130 0.000018 0.000000 0.000000 -0.000002 25 O -0.050464 0.002598 0.000031 0.000000 0.000000 0.000000 26 H 0.005970 -0.000162 -0.000003 0.000000 0.000000 0.000000 27 H -0.041865 -0.003070 0.001901 0.000159 0.000000 0.000001 28 H 0.416280 -0.068439 0.004988 0.000078 -0.000056 0.000464 29 O 0.218578 -0.077073 0.006748 0.000385 -0.000003 -0.000024 30 H -0.033082 0.007652 -0.000230 0.000001 0.000000 0.000002 7 8 9 10 11 12 1 C -0.031176 -0.004378 -0.000119 0.000008 -0.000117 -0.004113 2 C 0.586444 -0.030608 0.002090 0.000410 0.001871 -0.033095 3 C -0.037724 0.003307 0.000401 0.002812 -0.030325 0.376964 4 C -0.054047 0.000262 0.002847 -0.030688 0.380351 -0.029424 5 C -0.039274 0.002891 -0.031175 0.379659 -0.030599 0.002791 6 C 0.544611 -0.031253 0.379722 -0.030836 0.002823 0.000320 7 C 4.905448 0.376379 -0.029148 0.002757 0.000455 0.003023 8 H 0.376379 0.483558 -0.002635 -0.000142 0.000015 -0.000143 9 H -0.029148 -0.002635 0.483172 -0.002577 -0.000144 0.000016 10 H 0.002757 -0.000142 -0.002577 0.484346 -0.002512 -0.000142 11 H 0.000455 0.000015 -0.000144 -0.002512 0.484148 -0.002519 12 H 0.003023 -0.000143 0.000016 -0.000142 -0.002519 0.484406 13 C 0.001250 0.000036 0.000002 0.000000 -0.000004 0.000602 14 C 0.000551 0.000044 0.000000 0.000000 -0.000001 0.000130 15 C 0.000316 0.000055 0.000000 0.000000 0.000000 0.000014 16 C -0.000035 -0.000002 0.000000 0.000000 0.000000 0.000000 17 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000004 19 C -0.000019 -0.000001 0.000000 0.000000 -0.000002 0.000142 20 H -0.000001 0.000000 0.000000 0.000000 -0.000002 0.000322 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000017 0.000032 0.000000 0.000000 0.000000 0.000000 25 O -0.000051 -0.000003 0.000000 0.000000 0.000000 -0.000048 26 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 27 H -0.000113 0.000000 0.000000 0.000000 -0.000001 0.001970 28 H -0.002933 0.002805 -0.000007 0.000000 0.000002 0.000036 29 O -0.000367 0.000120 0.000001 0.000000 0.000001 0.000818 30 H -0.000067 -0.000007 0.000000 0.000000 0.000000 -0.000094 13 14 15 16 17 18 1 C 0.386055 -0.047631 -0.007041 -0.000095 0.000013 -0.000141 2 C -0.042254 -0.005651 -0.000235 -0.000066 0.000029 -0.000058 3 C -0.010150 0.000236 0.000333 -0.000011 0.000007 -0.000068 4 C -0.000213 -0.000094 -0.000001 0.000001 0.000001 -0.000010 5 C 0.000030 0.000021 0.000001 0.000001 -0.000001 0.000000 6 C -0.000151 -0.000039 -0.000009 -0.000002 0.000000 0.000003 7 C 0.001250 0.000551 0.000316 -0.000035 0.000003 -0.000003 8 H 0.000036 0.000044 0.000055 -0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 12 H 0.000602 0.000130 0.000014 0.000000 0.000000 -0.000004 13 C 4.852091 0.302724 -0.052012 0.002305 0.000086 0.004055 14 C 0.302724 4.935489 0.550461 -0.032822 -0.043891 -0.035560 15 C -0.052012 0.550461 4.939429 0.546753 -0.039993 -0.051381 16 C 0.002305 -0.032822 0.546753 4.882496 0.559304 -0.037254 17 C 0.000086 -0.043891 -0.039993 0.559304 4.873622 0.565878 18 C 0.004055 -0.035560 -0.051381 -0.037254 0.565878 4.878998 19 C -0.028926 0.573877 -0.040527 -0.051841 -0.041023 0.547724 20 H -0.003584 -0.033745 0.003214 0.000252 0.002868 -0.029709 21 H -0.000117 0.002149 0.000360 0.002835 -0.030278 0.379626 22 H 0.000007 0.000388 0.002783 -0.030427 0.379596 -0.030154 23 H -0.000116 0.002038 -0.029877 0.380461 -0.030405 0.002790 24 H -0.003379 -0.032721 0.376907 -0.028139 0.002737 0.000263 25 O 0.183478 -0.052843 -0.000274 0.000370 0.000008 -0.000057 26 H -0.027309 0.002183 0.001281 -0.000263 -0.000086 -0.000129 27 H 0.418170 -0.065004 0.005237 0.000060 -0.000041 0.000493 28 H -0.040973 -0.002530 0.003116 0.000158 0.000000 0.000004 29 O -0.041288 0.004922 0.000007 -0.000001 0.000000 0.000000 30 H -0.007210 0.000861 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000472 0.000015 0.000002 0.000000 -0.000002 -0.000205 2 C 0.000703 0.000076 -0.000001 0.000000 -0.000001 0.000130 3 C 0.000460 0.000300 -0.000002 0.000000 0.000000 0.000018 4 C -0.000056 0.000010 0.000000 0.000000 0.000000 0.000000 5 C 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000016 -0.000001 0.000000 0.000000 0.000000 -0.000002 7 C -0.000019 -0.000001 0.000000 0.000000 0.000000 0.000017 8 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000032 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 -0.000002 0.000000 0.000000 0.000000 0.000000 12 H 0.000142 0.000322 -0.000001 0.000000 0.000000 0.000000 13 C -0.028926 -0.003584 -0.000117 0.000007 -0.000116 -0.003379 14 C 0.573877 -0.033745 0.002149 0.000388 0.002038 -0.032721 15 C -0.040527 0.003214 0.000360 0.002783 -0.029877 0.376907 16 C -0.051841 0.000252 0.002835 -0.030427 0.380461 -0.028139 17 C -0.041023 0.002868 -0.030278 0.379596 -0.030405 0.002737 18 C 0.547724 -0.029709 0.379626 -0.030154 0.002790 0.000263 19 C 4.906603 0.377540 -0.029226 0.002773 0.000445 0.003114 20 H 0.377540 0.480697 -0.002597 -0.000139 0.000015 -0.000137 21 H -0.029226 -0.002597 0.477175 -0.002488 -0.000138 0.000015 22 H 0.002773 -0.000139 -0.002488 0.477662 -0.002460 -0.000133 23 H 0.000445 0.000015 -0.000138 -0.002460 0.475950 -0.002366 24 H 0.003114 -0.000137 0.000015 -0.000133 -0.002366 0.463484 25 O -0.000371 0.000087 0.000001 0.000000 0.000002 0.002662 26 H 0.001288 0.000065 0.000002 0.000000 0.000005 0.000021 27 H -0.000429 0.003025 -0.000007 0.000000 0.000002 0.000108 28 H -0.000125 -0.000002 0.000000 0.000000 -0.000001 0.001979 29 O -0.000065 0.000002 0.000000 0.000000 0.000000 -0.000026 30 H -0.000020 0.000000 0.000000 0.000000 0.000000 0.000001 25 26 27 28 29 30 1 C -0.050464 0.005970 -0.041865 0.416280 0.218578 -0.033082 2 C 0.002598 -0.000162 -0.003070 -0.068439 -0.077073 0.007652 3 C 0.000031 -0.000003 0.001901 0.004988 0.006748 -0.000230 4 C 0.000000 0.000000 0.000159 0.000078 0.000385 0.000001 5 C 0.000000 0.000000 0.000000 -0.000056 -0.000003 0.000000 6 C 0.000000 0.000000 0.000001 0.000464 -0.000024 0.000002 7 C -0.000051 0.000002 -0.000113 -0.002933 -0.000367 -0.000067 8 H -0.000003 0.000000 0.000000 0.002805 0.000120 -0.000007 9 H 0.000000 0.000000 0.000000 -0.000007 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000001 0.000002 0.000001 0.000000 12 H -0.000048 0.000002 0.001970 0.000036 0.000818 -0.000094 13 C 0.183478 -0.027309 0.418170 -0.040973 -0.041288 -0.007210 14 C -0.052843 0.002183 -0.065004 -0.002530 0.004922 0.000861 15 C -0.000274 0.001281 0.005237 0.003116 0.000007 0.000000 16 C 0.000370 -0.000263 0.000060 0.000158 -0.000001 0.000000 17 C 0.000008 -0.000086 -0.000041 0.000000 0.000000 0.000000 18 C -0.000057 -0.000129 0.000493 0.000004 0.000000 0.000000 19 C -0.000371 0.001288 -0.000429 -0.000125 -0.000065 -0.000020 20 H 0.000087 0.000065 0.003025 -0.000002 0.000002 0.000000 21 H 0.000001 0.000002 -0.000007 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000005 0.000002 -0.000001 0.000000 0.000000 24 H 0.002662 0.000021 0.000108 0.001979 -0.000026 0.000001 25 O 8.454702 0.264176 -0.043997 0.000042 -0.000325 0.008442 26 H 0.264176 0.302386 -0.000356 -0.000286 -0.000130 -0.000289 27 H -0.043997 -0.000356 0.549748 0.004275 0.000472 0.000134 28 H 0.000042 -0.000286 0.004275 0.554241 -0.041687 0.000891 29 O -0.000325 -0.000130 0.000472 -0.041687 8.418579 0.264617 30 H 0.008442 -0.000289 0.000134 0.000891 0.264617 0.301727 Mulliken charges: 1 1 C 0.158058 2 C 0.058364 3 C -0.200412 4 C -0.197721 5 C -0.198256 6 C -0.196127 7 C -0.226299 8 H 0.199670 9 H 0.197555 10 H 0.196907 11 H 0.196557 12 H 0.198026 13 C 0.106795 14 C -0.023542 15 C -0.208920 16 C -0.194038 17 C -0.198435 18 C -0.195306 19 C -0.221556 20 H 0.201430 21 H 0.202690 22 H 0.202591 23 H 0.203659 24 H 0.215620 25 O -0.768167 26 H 0.451633 27 H 0.169129 28 H 0.167683 29 O -0.754261 30 H 0.456673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325741 2 C 0.058364 3 C -0.002385 4 C -0.001164 5 C -0.001349 6 C 0.001429 7 C -0.026629 13 C 0.275924 14 C -0.023542 15 C 0.006700 16 C 0.009621 17 C 0.004156 18 C 0.007385 19 C -0.020127 25 O -0.316535 29 O -0.297589 Electronic spatial extent (au): = 3478.8629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6009 Y= -2.0621 Z= -0.6333 Tot= 3.3791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8273 YY= -96.0156 ZZ= -84.6410 XY= -4.9664 XZ= 0.4922 YZ= -1.4471 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6660 YY= -4.8543 ZZ= 6.5203 XY= -4.9664 XZ= 0.4922 YZ= -1.4471 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4990 YYY= 6.6663 ZZZ= -0.1153 XYY= -11.5528 XXY= -26.3529 XXZ= 3.5714 XZZ= -0.7254 YZZ= 3.9512 YYZ= -9.3427 XYZ= 2.0608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2772.7259 YYYY= -1340.1815 ZZZZ= -545.0995 XXXY= -62.5380 XXXZ= -8.2598 YYYX= -4.5029 YYYZ= -22.1774 ZZZX= -4.1399 ZZZY= 2.3724 XXYY= -616.3980 XXZZ= -514.5372 YYZZ= -310.0475 XXYZ= -11.3099 YYXZ= 5.7176 ZZXY= -1.4959 N-N= 1.069250188960D+03 E-N=-3.748070428254D+03 KE= 6.883853538198D+02 Calling FoFJK, ICntrl= 10002127 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 -0.009016375 -0.004493125 -0.004244881 2 6 -0.002224859 -0.006665363 -0.062930283 3 6 0.065401710 -0.000369934 -0.034488393 4 6 0.062060809 -0.000806564 0.034558719 5 6 -0.001299568 0.000651082 0.072750902 6 6 -0.061937235 0.001795344 0.036253956 7 6 -0.062075771 0.000580883 -0.036493098 8 1 0.008513506 -0.000841939 0.002159173 9 1 0.008294300 -0.000216683 -0.005758124 10 1 0.000329164 -0.000152829 -0.009929155 11 1 -0.008161210 0.000025806 -0.005775173 12 1 -0.008216861 0.000496021 0.003035335 13 6 0.008068110 -0.014066436 0.016659481 14 6 0.013780234 0.060013662 -0.006151440 15 6 -0.056877883 0.037101346 -0.032529280 16 6 -0.063930249 -0.028083373 -0.011419485 17 6 -0.011840975 -0.069661132 0.020225601 18 6 0.052590421 -0.038599431 0.030276420 19 6 0.065813780 0.027247363 0.011632304 20 1 -0.008402894 -0.001188224 -0.001483922 21 1 -0.007224499 0.005821022 -0.003982499 22 1 0.001580695 0.010073667 -0.002333264 23 1 0.008737548 0.005271472 0.001614804 24 1 0.007302811 -0.003094001 0.003411650 25 8 -0.019079706 0.039681970 -0.008360645 26 1 0.009601017 -0.026799874 -0.013906069 27 1 -0.010117561 0.000010455 0.009252419 28 1 0.008914881 -0.008396394 0.004986528 29 8 -0.001071767 0.016662548 0.027438271 30 1 0.010488427 -0.001997336 -0.034469853 ------------------------------------------------------------------- Cartesian Forces: Max 0.072750902 RMS 0.027434223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064495708 RMS 0.018252341 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00548 0.00552 0.01538 0.01543 Eigenvalues --- 0.01886 0.01890 0.02817 0.02820 0.02831 Eigenvalues --- 0.02832 0.02836 0.02836 0.02847 0.02850 Eigenvalues --- 0.02856 0.02860 0.02861 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02868 0.04449 0.04504 Eigenvalues --- 0.05315 0.05321 0.08467 0.08542 0.15997 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18075 0.18088 0.19704 0.19758 Eigenvalues --- 0.21998 0.22000 0.22000 0.22000 0.23467 Eigenvalues --- 0.23470 0.24971 0.24985 0.28418 0.30711 Eigenvalues --- 0.30739 0.31790 0.31890 0.33206 0.33229 Eigenvalues --- 0.33251 0.33255 0.33258 0.33279 0.33321 Eigenvalues --- 0.33327 0.33391 0.33408 0.43751 0.43803 Eigenvalues --- 0.49954 0.49979 0.50261 0.50279 0.56150 Eigenvalues --- 0.56206 0.56516 0.56521 0.56691 0.56773 Eigenvalues --- 0.56885 0.56919 0.59414 0.59480 RFO step: Lambda=-8.51742827D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.05739762 RMS(Int)= 0.00064269 Iteration 2 RMS(Cart)= 0.00103716 RMS(Int)= 0.00016471 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00016471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86513 -0.00662 0.00000 -0.01356 -0.01356 2.85158 R2 2.91234 -0.01375 0.00000 -0.02995 -0.02995 2.88238 R3 2.11230 -0.00918 0.00000 -0.01832 -0.01832 2.09398 R4 2.66754 0.01829 0.00000 0.02815 0.02815 2.69569 R5 2.54160 0.06183 0.00000 0.07674 0.07674 2.61834 R6 2.54326 0.05883 0.00000 0.07321 0.07320 2.61646 R7 2.53615 0.06013 0.00000 0.07413 0.07413 2.61028 R8 2.08340 -0.00867 0.00000 -0.01663 -0.01663 2.06677 R9 2.53469 0.06432 0.00000 0.07932 0.07933 2.61402 R10 2.08600 -0.00996 0.00000 -0.01918 -0.01918 2.06682 R11 2.53409 0.06354 0.00000 0.07827 0.07828 2.61236 R12 2.08564 -0.00993 0.00000 -0.01912 -0.01912 2.06652 R13 2.53563 0.06197 0.00000 0.07632 0.07631 2.61194 R14 2.08613 -0.01006 0.00000 -0.01938 -0.01938 2.06675 R15 2.08491 -0.00850 0.00000 -0.01635 -0.01635 2.06855 R16 2.86567 -0.00190 0.00000 -0.00391 -0.00391 2.86176 R17 2.66691 0.02350 0.00000 0.03614 0.03614 2.70305 R18 2.11045 -0.00841 0.00000 -0.01675 -0.01675 2.09370 R19 2.54194 0.06275 0.00000 0.07803 0.07803 2.61997 R20 2.54160 0.06160 0.00000 0.07658 0.07658 2.61819 R21 2.53675 0.06010 0.00000 0.07413 0.07413 2.61088 R22 2.08370 -0.00846 0.00000 -0.01625 -0.01625 2.06745 R23 2.53518 0.06450 0.00000 0.07947 0.07948 2.61466 R24 2.08652 -0.01027 0.00000 -0.01979 -0.01979 2.06673 R25 2.53405 0.06366 0.00000 0.07832 0.07833 2.61238 R26 2.08691 -0.01045 0.00000 -0.02015 -0.02015 2.06676 R27 2.53644 0.06175 0.00000 0.07620 0.07620 2.61264 R28 2.08605 -0.01008 0.00000 -0.01942 -0.01942 2.06663 R29 2.08481 -0.00832 0.00000 -0.01600 -0.01600 2.06881 R30 1.78107 0.03142 0.00000 0.03721 0.03721 1.81828 R31 1.78054 0.03578 0.00000 0.04233 0.04233 1.82287 A1 1.99915 -0.00691 0.00000 -0.02321 -0.02336 1.97579 A2 1.91404 0.00158 0.00000 0.00099 0.00047 1.91451 A3 1.87726 0.00335 0.00000 0.01235 0.01237 1.88963 A4 1.90643 -0.00206 0.00000 -0.01472 -0.01495 1.89148 A5 1.90191 0.00207 0.00000 0.00720 0.00734 1.90925 A6 1.85980 0.00274 0.00000 0.02120 0.02119 1.88099 A7 2.11508 -0.00305 0.00000 -0.00695 -0.00695 2.10813 A8 2.10488 -0.00164 0.00000 -0.00357 -0.00356 2.10132 A9 2.06272 0.00469 0.00000 0.01052 0.01051 2.07323 A10 2.11303 -0.00237 0.00000 -0.00655 -0.00655 2.10648 A11 2.09767 -0.00014 0.00000 -0.00107 -0.00107 2.09660 A12 2.07247 0.00251 0.00000 0.00761 0.00761 2.08008 A13 2.09605 -0.00025 0.00000 0.00002 0.00003 2.09608 A14 2.09632 -0.00079 0.00000 -0.00303 -0.00303 2.09329 A15 2.09080 0.00104 0.00000 0.00300 0.00300 2.09380 A16 2.08518 0.00050 0.00000 0.00249 0.00250 2.08768 A17 2.10098 -0.00052 0.00000 -0.00213 -0.00214 2.09884 A18 2.09699 0.00002 0.00000 -0.00035 -0.00035 2.09664 A19 2.09593 -0.00067 0.00000 -0.00110 -0.00109 2.09484 A20 2.09057 0.00127 0.00000 0.00362 0.00362 2.09419 A21 2.09668 -0.00060 0.00000 -0.00252 -0.00253 2.09415 A22 2.11316 -0.00190 0.00000 -0.00535 -0.00536 2.10780 A23 2.09838 -0.00142 0.00000 -0.00512 -0.00512 2.09327 A24 2.07164 0.00333 0.00000 0.01047 0.01047 2.08211 A25 2.00047 -0.00324 0.00000 -0.01274 -0.01240 1.98807 A26 1.90019 -0.01448 0.00000 -0.04378 -0.04352 1.85667 A27 1.91726 -0.00084 0.00000 -0.01693 -0.01694 1.90032 A28 1.87347 0.01564 0.00000 0.05178 0.05138 1.92485 A29 1.91597 -0.00129 0.00000 -0.00116 -0.00210 1.91387 A30 1.84993 0.00506 0.00000 0.02715 0.02625 1.87618 A31 2.10877 -0.00508 0.00000 -0.01201 -0.01201 2.09676 A32 2.10953 0.00084 0.00000 0.00221 0.00221 2.11174 A33 2.06393 0.00425 0.00000 0.00990 0.00990 2.07383 A34 2.11225 -0.00257 0.00000 -0.00697 -0.00697 2.10528 A35 2.09602 -0.00049 0.00000 -0.00232 -0.00232 2.09370 A36 2.07478 0.00306 0.00000 0.00932 0.00932 2.08410 A37 2.09596 0.00021 0.00000 0.00085 0.00085 2.09681 A38 2.09690 -0.00118 0.00000 -0.00395 -0.00396 2.09294 A39 2.09021 0.00098 0.00000 0.00315 0.00314 2.09335 A40 2.08548 0.00078 0.00000 0.00271 0.00272 2.08820 A41 2.09900 -0.00040 0.00000 -0.00141 -0.00141 2.09759 A42 2.09867 -0.00037 0.00000 -0.00129 -0.00130 2.09738 A43 2.09561 -0.00060 0.00000 -0.00106 -0.00106 2.09455 A44 2.09426 0.00075 0.00000 0.00202 0.00202 2.09627 A45 2.09322 -0.00014 0.00000 -0.00092 -0.00092 2.09229 A46 2.11309 -0.00206 0.00000 -0.00542 -0.00542 2.10768 A47 2.09906 -0.00118 0.00000 -0.00453 -0.00454 2.09452 A48 2.07089 0.00325 0.00000 0.01002 0.01002 2.08091 A49 1.84870 0.00654 0.00000 0.02146 0.02146 1.87016 A50 1.85556 0.00346 0.00000 0.01135 0.01135 1.86691 D1 0.88370 0.00335 0.00000 0.02177 0.02173 0.90543 D2 -2.29263 0.00342 0.00000 0.02194 0.02191 -2.27072 D3 3.03412 -0.00315 0.00000 -0.01370 -0.01372 3.02039 D4 -0.14221 -0.00308 0.00000 -0.01353 -0.01355 -0.15576 D5 -1.23319 0.00274 0.00000 0.01864 0.01870 -1.21449 D6 1.87367 0.00281 0.00000 0.01881 0.01887 1.89254 D7 0.93626 -0.00480 0.00000 -0.01702 -0.01697 0.91929 D8 3.03430 0.00258 0.00000 0.00910 0.00918 3.04348 D9 -1.23029 0.00000 0.00000 0.00755 0.00777 -1.22252 D10 -1.21824 -0.00030 0.00000 0.00983 0.00963 -1.20861 D11 0.87979 0.00708 0.00000 0.03596 0.03578 0.91558 D12 2.89839 0.00450 0.00000 0.03441 0.03438 2.93277 D13 3.03955 -0.00359 0.00000 -0.01137 -0.01141 3.02814 D14 -1.14559 0.00379 0.00000 0.01476 0.01474 -1.13086 D15 0.87300 0.00122 0.00000 0.01321 0.01333 0.88633 D16 2.70027 -0.00088 0.00000 0.00810 0.00804 2.70831 D17 0.52360 0.00417 0.00000 0.02422 0.02426 0.54785 D18 -1.53148 0.00403 0.00000 0.02628 0.02631 -1.50517 D19 3.13352 -0.00024 0.00000 -0.00162 -0.00162 3.13191 D20 -0.00280 0.00015 0.00000 0.00109 0.00108 -0.00172 D21 0.02584 -0.00019 0.00000 -0.00152 -0.00152 0.02432 D22 -3.11048 0.00020 0.00000 0.00119 0.00118 -3.10930 D23 -3.13038 0.00026 0.00000 0.00163 0.00163 -3.12875 D24 0.00668 0.00039 0.00000 0.00258 0.00258 0.00926 D25 -0.02249 0.00018 0.00000 0.00147 0.00147 -0.02103 D26 3.11456 0.00031 0.00000 0.00242 0.00242 3.11698 D27 -0.01139 0.00007 0.00000 0.00038 0.00038 -0.01101 D28 3.13561 0.00016 0.00000 0.00106 0.00106 3.13667 D29 3.12500 -0.00031 0.00000 -0.00231 -0.00232 3.12268 D30 -0.01118 -0.00022 0.00000 -0.00163 -0.00163 -0.01281 D31 -0.00704 0.00016 0.00000 0.00106 0.00106 -0.00599 D32 -3.14023 0.00000 0.00000 -0.00003 -0.00003 -3.14026 D33 3.12916 0.00006 0.00000 0.00036 0.00035 3.12951 D34 -0.00403 -0.00010 0.00000 -0.00073 -0.00074 -0.00477 D35 0.01035 -0.00016 0.00000 -0.00109 -0.00108 0.00927 D36 -3.12870 -0.00014 0.00000 -0.00097 -0.00096 -3.12967 D37 -3.13963 0.00000 0.00000 -0.00001 -0.00001 -3.13964 D38 0.00450 0.00002 0.00000 0.00011 0.00011 0.00462 D39 0.00467 -0.00005 0.00000 -0.00027 -0.00027 0.00440 D40 -3.13246 -0.00017 0.00000 -0.00117 -0.00117 -3.13363 D41 -3.13947 -0.00006 0.00000 -0.00038 -0.00038 -3.13985 D42 0.00659 -0.00018 0.00000 -0.00128 -0.00128 0.00531 D43 1.07133 -0.00124 0.00000 0.00539 0.00526 1.07659 D44 -2.11805 -0.00080 0.00000 0.00827 0.00812 -2.10993 D45 -1.04146 0.00796 0.00000 0.03184 0.03206 -1.00941 D46 2.05234 0.00840 0.00000 0.03471 0.03491 2.08725 D47 -3.04462 -0.00580 0.00000 -0.02754 -0.02760 -3.07222 D48 0.04918 -0.00536 0.00000 -0.02466 -0.02474 0.02444 D49 -2.75622 -0.00186 0.00000 -0.01383 -0.01374 -2.76996 D50 -0.58141 -0.00487 0.00000 -0.02368 -0.02460 -0.60601 D51 1.46541 0.00373 0.00000 0.01357 0.01439 1.47981 D52 3.09122 0.00068 0.00000 0.00470 0.00469 3.09590 D53 -0.03232 0.00036 0.00000 0.00265 0.00265 -0.02967 D54 -0.00381 0.00033 0.00000 0.00209 0.00208 -0.00173 D55 -3.12734 0.00001 0.00000 0.00003 0.00004 -3.12730 D56 -3.08938 -0.00050 0.00000 -0.00415 -0.00416 -3.09354 D57 0.03399 0.00015 0.00000 0.00041 0.00038 0.03436 D58 0.00563 -0.00031 0.00000 -0.00193 -0.00193 0.00370 D59 3.12899 0.00034 0.00000 0.00263 0.00261 3.13160 D60 -0.00329 -0.00006 0.00000 -0.00035 -0.00034 -0.00364 D61 -3.12860 -0.00048 0.00000 -0.00329 -0.00328 -3.13189 D62 3.12046 0.00022 0.00000 0.00157 0.00157 3.12203 D63 -0.00485 -0.00020 0.00000 -0.00138 -0.00137 -0.00622 D64 0.00863 -0.00024 0.00000 -0.00160 -0.00159 0.00703 D65 -3.12379 -0.00042 0.00000 -0.00297 -0.00297 -3.12677 D66 3.13400 0.00016 0.00000 0.00127 0.00128 3.13528 D67 0.00158 -0.00002 0.00000 -0.00011 -0.00010 0.00148 D68 -0.00683 0.00026 0.00000 0.00177 0.00176 -0.00507 D69 -3.13304 -0.00017 0.00000 -0.00141 -0.00142 -3.13446 D70 3.12559 0.00043 0.00000 0.00314 0.00314 3.12873 D71 -0.00062 0.00001 0.00000 -0.00003 -0.00004 -0.00066 D72 -0.00035 0.00003 0.00000 0.00004 0.00003 -0.00031 D73 -3.12400 -0.00056 0.00000 -0.00430 -0.00433 -3.12832 D74 3.12587 0.00047 0.00000 0.00324 0.00323 3.12911 D75 0.00222 -0.00013 0.00000 -0.00110 -0.00112 0.00110 Item Value Threshold Converged? Maximum Force 0.064496 0.000450 NO RMS Force 0.018252 0.000300 NO Maximum Displacement 0.199936 0.001800 NO RMS Displacement 0.057962 0.001200 NO Predicted change in Energy=-4.529367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009371 0.013273 -0.040349 2 6 0 0.009255 -0.013684 1.468399 3 6 0 1.199201 0.000455 2.178058 4 6 0 1.196578 -0.012771 3.559295 5 6 0 -0.001500 -0.027236 4.250574 6 6 0 -1.193893 -0.021167 3.551146 7 6 0 -1.184964 -0.011837 2.169026 8 1 0 -2.136076 0.000497 1.627312 9 1 0 -2.144683 -0.021231 4.091637 10 1 0 -0.006601 -0.036471 5.344079 11 1 0 2.143255 -0.006025 4.106993 12 1 0 2.154793 0.029855 1.646900 13 6 0 0.899502 -1.058904 -0.660522 14 6 0 0.617104 -2.458454 -0.155689 15 6 0 -0.627203 -3.034503 -0.360739 16 6 0 -0.878876 -4.330144 0.047730 17 6 0 0.114832 -5.069588 0.664305 18 6 0 1.357398 -4.502137 0.876655 19 6 0 1.603865 -3.204476 0.468266 20 1 0 2.596280 -2.772072 0.631528 21 1 0 2.150376 -5.081950 1.357277 22 1 0 -0.079322 -6.099949 0.975434 23 1 0 -1.861829 -4.776265 -0.127998 24 1 0 -1.415838 -2.466970 -0.863635 25 8 0 0.689473 -0.989669 -2.073716 26 1 0 0.957320 -1.837166 -2.442260 27 1 0 1.959499 -0.800150 -0.468217 28 1 0 -1.023117 -0.129465 -0.416448 29 8 0 0.453189 1.300901 -0.464530 30 1 0 0.820825 1.194333 -1.349956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508989 0.000000 3 C 2.517378 1.385564 0.000000 4 C 3.790459 2.404492 1.381302 0.000000 5 C 4.291128 2.782229 2.395364 1.383281 0.000000 6 C 3.787858 2.405298 2.759119 2.390499 1.382403 7 C 2.511654 1.384573 2.384214 2.757642 2.394508 8 H 2.717388 2.151256 3.380443 3.852183 3.382112 9 H 4.659877 3.394243 3.852768 3.383413 2.149077 10 H 5.384682 3.875780 3.388069 2.152593 1.093556 11 H 4.664149 3.393551 2.147572 1.093717 2.149660 12 H 2.729455 2.153391 1.093686 2.139450 3.381121 13 C 1.525290 2.533244 3.044602 4.357695 5.098530 14 C 2.547955 2.997338 3.439686 4.485338 5.070369 15 C 3.129987 3.588338 4.358006 5.274819 5.540701 16 C 4.434186 4.630216 5.254597 5.939554 6.078544 17 C 5.132556 5.120534 5.401170 5.926427 6.188713 18 C 4.800729 4.723754 4.689564 5.232287 5.766686 19 C 3.626984 3.704618 3.654959 4.461763 5.194026 20 H 3.860268 3.873209 3.468500 4.259663 5.232598 21 H 5.700751 5.503095 5.235384 5.608492 6.209015 22 H 6.197674 6.106838 6.347901 6.734834 6.900031 23 H 5.142834 5.360188 6.124121 6.755802 6.722053 24 H 2.976680 3.672586 4.709407 5.692989 5.840188 25 O 2.367069 3.736552 4.395197 5.739538 6.434312 26 H 3.176777 4.417824 4.978223 6.277286 6.999229 27 H 2.155859 2.858751 2.867367 4.174071 5.168162 28 H 1.108086 2.152172 3.418632 4.554909 4.778624 29 O 1.426495 2.379375 3.038251 4.297619 4.919644 30 H 1.941245 3.171920 3.743715 5.069421 5.790888 6 7 8 9 10 6 C 0.000000 7 C 1.382181 0.000000 8 H 2.142268 1.094632 0.000000 9 H 1.093679 2.148856 2.464436 0.000000 10 H 2.150467 3.386756 4.283735 2.477951 0.000000 11 H 3.383157 3.851336 4.945860 4.287992 2.480562 12 H 3.852591 3.380582 4.291014 4.946196 4.283125 13 C 4.816362 3.667109 3.946042 5.738192 6.158054 14 C 4.791732 3.825922 4.099455 5.622037 6.041726 15 C 4.970330 3.980869 3.929411 5.586252 6.474434 16 C 5.562413 4.820929 4.778083 6.043358 6.873704 17 C 5.960970 5.434565 5.630251 6.506760 6.873667 18 C 5.808707 5.319457 5.748178 6.532932 6.462240 19 C 5.240711 4.567614 5.059881 6.108476 6.033524 20 H 5.518792 4.927535 5.574398 6.481992 6.038762 21 H 6.450482 6.122865 6.654161 7.178798 6.782625 22 H 6.695382 6.301762 6.470751 7.136333 7.473694 23 H 6.049231 5.332376 5.096448 6.363621 7.473363 24 H 5.051882 3.908710 3.579380 5.573830 6.813883 25 O 6.010336 4.740309 4.760438 6.854334 7.511112 26 H 6.621668 5.402330 5.432083 7.457336 8.049766 27 H 5.167782 4.179011 4.669691 6.184117 6.183166 28 H 3.972744 2.593204 2.330778 4.646768 5.850267 29 O 4.537223 3.367854 3.573674 5.408848 5.978287 30 H 5.436665 4.226259 4.362641 6.315281 6.856356 11 12 13 14 15 11 H 0.000000 12 H 2.460382 0.000000 13 C 5.038321 2.843475 0.000000 14 C 5.149175 3.435912 1.514380 0.000000 15 C 6.066939 4.600045 2.514695 1.386427 0.000000 16 C 6.656492 5.547078 3.790153 2.404695 1.381619 17 C 6.450292 5.579538 4.296098 2.782568 2.396435 18 C 5.591751 4.665626 3.798478 2.406327 2.761111 19 C 4.874563 3.486201 2.524633 1.385484 2.386170 20 H 4.464875 3.012754 2.735580 2.152952 3.382944 21 H 5.772868 5.120004 4.671306 3.394513 3.854681 22 H 7.202945 6.558706 5.389488 3.876201 3.388582 23 H 7.532001 6.510169 4.661256 3.393836 2.147604 24 H 6.590185 5.028551 2.717481 2.152699 1.094048 25 O 6.425123 4.126691 1.430393 2.416898 2.974773 26 H 6.903060 4.651982 1.945155 2.393775 2.876988 27 H 4.647252 2.280519 1.107939 2.156309 3.419783 28 H 5.522922 3.792348 2.149393 2.860508 2.932422 29 O 5.046108 2.994855 2.409623 3.775579 4.469200 30 H 5.741774 3.480894 2.357665 3.848458 4.578034 16 17 18 19 20 16 C 0.000000 17 C 1.383618 0.000000 18 C 2.391154 1.382412 0.000000 19 C 2.758256 2.394637 1.382552 0.000000 20 H 3.852936 3.381898 2.141971 1.094767 0.000000 21 H 3.384745 2.150303 1.093616 2.148004 2.461925 22 H 2.152239 1.093682 2.151028 3.387343 4.283909 23 H 1.093664 2.149645 3.383474 3.851894 4.946555 24 H 2.142505 3.383957 3.855042 3.381786 4.292515 25 O 4.256645 4.946990 4.635542 3.493302 3.759151 26 H 3.973237 4.561698 4.275200 3.280049 3.606717 27 H 4.558885 4.786805 3.984459 2.604662 2.345934 28 H 4.228707 5.183413 5.143853 4.139981 4.602354 29 O 5.809085 6.478570 6.024252 4.742635 4.731098 30 H 5.946626 6.617581 6.139664 4.823755 4.776075 21 22 23 24 25 21 H 0.000000 22 H 2.480661 0.000000 23 H 4.289205 2.479322 0.000000 24 H 4.948581 4.285672 2.464328 0.000000 25 O 5.536489 6.000277 4.963192 2.842367 0.000000 26 H 5.136973 5.561167 4.684199 2.919005 0.962194 27 H 4.658612 5.859077 5.525196 3.785174 2.055848 28 H 6.143636 6.202802 4.730686 2.412081 2.533664 29 O 6.851292 7.558415 6.511874 4.224855 2.809274 30 H 6.963372 7.708713 6.658668 4.317906 2.304550 26 27 28 29 30 26 H 0.000000 27 H 2.444711 0.000000 28 H 3.307913 3.057531 0.000000 29 O 3.743398 2.585227 2.056146 0.000000 30 H 3.225174 2.460082 2.454384 0.964620 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.650433 1.569130 0.368847 2 6 0 1.500443 0.334305 0.196395 3 6 0 1.837768 -0.123712 -1.067021 4 6 0 2.625429 -1.247733 -1.222457 5 6 0 3.098030 -1.922644 -0.111327 6 6 0 2.783221 -1.461350 1.153244 7 6 0 1.991435 -0.338314 1.302538 8 1 0 1.755773 0.020922 2.309331 9 1 0 3.162872 -1.983761 2.035902 10 1 0 3.722829 -2.812069 -0.231386 11 1 0 2.880376 -1.601096 -2.225628 12 1 0 1.487021 0.408671 -1.955670 13 6 0 -0.642725 1.526193 -0.438872 14 6 0 -1.468838 0.278002 -0.208868 15 6 0 -1.967540 -0.003769 1.053702 16 6 0 -2.767038 -1.110830 1.263675 17 6 0 -3.082287 -1.950050 0.209765 18 6 0 -2.586234 -1.679341 -1.051865 19 6 0 -1.784678 -0.571638 -1.256686 20 1 0 -1.409071 -0.362421 -2.263494 21 1 0 -2.836049 -2.333848 -1.891631 22 1 0 -3.726435 -2.818828 0.372367 23 1 0 -3.161673 -1.317107 2.262582 24 1 0 -1.740889 0.661978 1.891766 25 8 0 -1.388255 2.689493 -0.068817 26 1 0 -2.309246 2.517992 -0.288319 27 1 0 -0.396302 1.616928 -1.515241 28 1 0 0.390168 1.696929 1.438326 29 8 0 1.420727 2.701528 -0.030166 30 1 0 0.796349 3.388050 -0.293473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7082224 0.4448070 0.3387887 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1057.9047063196 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.04D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000974 0.003964 0.003378 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.012081938 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0015 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1268725092 words. Actual scratch disk usage= 1253583716 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1037352218D+00 E2= -0.2887581882D+00 alpha-beta T2 = 0.5336542424D+00 E2= -0.1560974246D+01 beta-beta T2 = 0.1037352218D+00 E2= -0.2887581882D+00 ANorm= 0.1319516838D+01 E2 = -0.2138490623D+01 EUMP2 = -0.69015057256070D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.09D-03 Max=5.45D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.92D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.28D-04 Max=5.69D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.32D-05 Max=2.32D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.01D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.20D-05 Max=5.08D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.90D-06 Max=1.87D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.31D-06 Max=4.10D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.48D-07 Max=7.38D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.32D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.66D-08 Max=5.28D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.82D-09 Max=1.86D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.05D-09 Max=5.44D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.73D-10 Max=1.59D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.06D-10 Max=5.70D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.68D-11 Max=1.79D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.27D-11 Max=4.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.004305298 0.003601522 -0.002157055 2 6 -0.001091112 -0.000848865 -0.016485730 3 6 0.018357761 0.000841400 -0.008062001 4 6 0.015126365 -0.000182331 0.008756919 5 6 -0.000767929 0.000077464 0.017873051 6 6 -0.014844631 -0.000366600 0.009958095 7 6 -0.016632681 -0.000636025 -0.008863286 8 1 0.003939855 -0.000387461 0.000706811 9 1 0.003354564 0.000047185 -0.002252525 10 1 0.000169086 0.000032492 -0.004004294 11 1 -0.003312735 -0.000037575 -0.002220437 12 1 -0.003763793 0.000612888 0.001378990 13 6 0.005021498 -0.012287499 0.004750654 14 6 0.003988982 0.017081059 -0.002238819 15 6 -0.016128915 0.008798339 -0.009732208 16 6 -0.015463462 -0.007417804 -0.002697610 17 6 -0.003118379 -0.017043957 0.005308595 18 6 0.012306171 -0.009629208 0.007858192 19 6 0.017822272 0.006613012 0.003129183 20 1 -0.003879968 -0.000265542 -0.000792454 21 1 -0.002946694 0.002329540 -0.001591996 22 1 0.000601180 0.004054316 -0.000890027 23 1 0.003426147 0.002041003 0.000828144 24 1 0.003479285 -0.001363213 0.001294373 25 8 -0.008405280 0.014277403 -0.001687832 26 1 0.004546815 -0.008335152 -0.004601738 27 1 -0.004650451 -0.000586728 0.004506182 28 1 0.003962555 -0.004734351 0.002583019 29 8 0.003025038 0.005780497 0.011070050 30 1 0.000183755 -0.002065809 -0.011724245 ------------------------------------------------------------------- Cartesian Forces: Max 0.018357761 RMS 0.007608288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015370279 RMS 0.004529017 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.21D-02 DEPred=-4.53D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5606D-01 Trust test= 9.30D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00548 0.00552 0.01537 0.01542 Eigenvalues --- 0.01895 0.01898 0.02817 0.02820 0.02831 Eigenvalues --- 0.02832 0.02836 0.02837 0.02847 0.02850 Eigenvalues --- 0.02856 0.02860 0.02861 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02868 0.04646 0.04733 Eigenvalues --- 0.05350 0.05452 0.08201 0.08269 0.15971 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.17851 0.17905 0.19879 0.19888 Eigenvalues --- 0.21998 0.22000 0.22000 0.22001 0.23464 Eigenvalues --- 0.23481 0.24977 0.24987 0.28493 0.30627 Eigenvalues --- 0.30743 0.31765 0.31872 0.33091 0.33214 Eigenvalues --- 0.33236 0.33253 0.33257 0.33274 0.33309 Eigenvalues --- 0.33325 0.33379 0.33403 0.43768 0.43807 Eigenvalues --- 0.50311 0.50331 0.50504 0.50533 0.56144 Eigenvalues --- 0.56191 0.56520 0.56643 0.56745 0.56885 Eigenvalues --- 0.56915 0.59067 0.59451 0.61921 RFO step: Lambda=-6.90221296D-03 EMin= 2.29888123D-03 Quartic linear search produced a step of 0.39138. Iteration 1 RMS(Cart)= 0.21178730 RMS(Int)= 0.01044953 Iteration 2 RMS(Cart)= 0.02021521 RMS(Int)= 0.00028593 Iteration 3 RMS(Cart)= 0.00017852 RMS(Int)= 0.00027575 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85158 -0.00320 -0.00531 -0.00719 -0.01249 2.83908 R2 2.88238 -0.00217 -0.01172 0.00505 -0.00667 2.87571 R3 2.09398 -0.00396 -0.00717 -0.00757 -0.01474 2.07924 R4 2.69569 0.00455 0.01102 0.00013 0.01115 2.70683 R5 2.61834 0.01519 0.03003 -0.00074 0.02929 2.64763 R6 2.61646 0.01347 0.02865 -0.00314 0.02551 2.64197 R7 2.61028 0.01363 0.02901 -0.00362 0.02540 2.63568 R8 2.06677 -0.00394 -0.00651 -0.00758 -0.01409 2.05267 R9 2.61402 0.01470 0.03105 -0.00375 0.02730 2.64132 R10 2.06682 -0.00398 -0.00751 -0.00652 -0.01402 2.05280 R11 2.61236 0.01402 0.03064 -0.00493 0.02570 2.63806 R12 2.06652 -0.00401 -0.00748 -0.00664 -0.01412 2.05240 R13 2.61194 0.01448 0.02987 -0.00276 0.02710 2.63905 R14 2.06675 -0.00403 -0.00758 -0.00662 -0.01421 2.05255 R15 2.06855 -0.00378 -0.00640 -0.00710 -0.01350 2.05506 R16 2.86176 -0.00466 -0.00153 -0.01857 -0.02010 2.84166 R17 2.70305 0.00707 0.01414 0.00398 0.01813 2.72118 R18 2.09370 -0.00380 -0.00656 -0.00766 -0.01421 2.07949 R19 2.61997 0.01537 0.03054 -0.00089 0.02965 2.64961 R20 2.61819 0.01367 0.02997 -0.00439 0.02559 2.64378 R21 2.61088 0.01360 0.02901 -0.00366 0.02535 2.63623 R22 2.06745 -0.00381 -0.00636 -0.00725 -0.01361 2.05384 R23 2.61466 0.01450 0.03111 -0.00427 0.02683 2.64149 R24 2.06673 -0.00404 -0.00775 -0.00649 -0.01423 2.05249 R25 2.61238 0.01446 0.03066 -0.00393 0.02673 2.63911 R26 2.06676 -0.00418 -0.00789 -0.00687 -0.01475 2.05201 R27 2.61264 0.01402 0.02982 -0.00376 0.02607 2.63871 R28 2.06663 -0.00407 -0.00760 -0.00677 -0.01437 2.05226 R29 2.06881 -0.00374 -0.00626 -0.00712 -0.01338 2.05543 R30 1.81828 0.01037 0.01456 0.00560 0.02016 1.83844 R31 1.82287 0.01106 0.01657 0.00464 0.02121 1.84408 A1 1.97579 -0.00205 -0.00914 -0.00982 -0.01938 1.95641 A2 1.91451 0.00046 0.00018 -0.00866 -0.00972 1.90479 A3 1.88963 0.00077 0.00484 0.00583 0.01073 1.90036 A4 1.89148 -0.00175 -0.00585 -0.02583 -0.03231 1.85917 A5 1.90925 0.00097 0.00287 0.00742 0.01054 1.91979 A6 1.88099 0.00181 0.00830 0.03364 0.04210 1.92309 A7 2.10813 -0.00049 -0.00272 0.00086 -0.00186 2.10627 A8 2.10132 -0.00072 -0.00139 -0.00211 -0.00351 2.09781 A9 2.07323 0.00121 0.00411 0.00137 0.00549 2.07871 A10 2.10648 -0.00104 -0.00256 -0.00256 -0.00514 2.10134 A11 2.09660 -0.00013 -0.00042 -0.00175 -0.00220 2.09440 A12 2.08008 0.00116 0.00298 0.00424 0.00718 2.08726 A13 2.09608 0.00016 0.00001 0.00115 0.00117 2.09725 A14 2.09329 -0.00035 -0.00119 -0.00120 -0.00239 2.09090 A15 2.09380 0.00019 0.00117 0.00003 0.00120 2.09500 A16 2.08768 0.00039 0.00098 0.00105 0.00204 2.08972 A17 2.09884 -0.00035 -0.00084 -0.00133 -0.00217 2.09667 A18 2.09664 -0.00004 -0.00014 0.00028 0.00014 2.09678 A19 2.09484 -0.00015 -0.00043 -0.00043 -0.00086 2.09398 A20 2.09419 0.00039 0.00142 0.00112 0.00254 2.09673 A21 2.09415 -0.00023 -0.00099 -0.00070 -0.00169 2.09246 A22 2.10780 -0.00056 -0.00210 -0.00057 -0.00268 2.10513 A23 2.09327 -0.00110 -0.00200 -0.00693 -0.00894 2.08433 A24 2.08211 0.00166 0.00410 0.00752 0.01161 2.09372 A25 1.98807 -0.00084 -0.00485 -0.00753 -0.01208 1.97599 A26 1.85667 -0.00524 -0.01703 -0.01610 -0.03272 1.82395 A27 1.90032 -0.00109 -0.00663 -0.02683 -0.03341 1.86690 A28 1.92485 0.00529 0.02011 0.01996 0.03939 1.96424 A29 1.91387 -0.00022 -0.00082 0.00417 0.00169 1.91556 A30 1.87618 0.00213 0.01027 0.02768 0.03656 1.91274 A31 2.09676 -0.00170 -0.00470 -0.00295 -0.00771 2.08905 A32 2.11174 0.00000 0.00086 -0.00115 -0.00034 2.11140 A33 2.07383 0.00172 0.00387 0.00472 0.00858 2.08241 A34 2.10528 -0.00124 -0.00273 -0.00348 -0.00621 2.09906 A35 2.09370 -0.00038 -0.00091 -0.00342 -0.00434 2.08936 A36 2.08410 0.00163 0.00365 0.00699 0.01063 2.09473 A37 2.09681 0.00002 0.00033 -0.00006 0.00025 2.09706 A38 2.09294 -0.00034 -0.00155 -0.00072 -0.00229 2.09066 A39 2.09335 0.00032 0.00123 0.00090 0.00211 2.09546 A40 2.08820 0.00052 0.00106 0.00168 0.00274 2.09093 A41 2.09759 -0.00030 -0.00055 -0.00111 -0.00166 2.09593 A42 2.09738 -0.00022 -0.00051 -0.00054 -0.00105 2.09632 A43 2.09455 0.00008 -0.00041 0.00095 0.00053 2.09509 A44 2.09627 0.00008 0.00079 -0.00019 0.00057 2.09685 A45 2.09229 -0.00016 -0.00036 -0.00066 -0.00104 2.09125 A46 2.10768 -0.00110 -0.00212 -0.00374 -0.00591 2.10177 A47 2.09452 -0.00077 -0.00178 -0.00508 -0.00693 2.08759 A48 2.08091 0.00188 0.00392 0.00905 0.01289 2.09380 A49 1.87016 0.00079 0.00840 -0.00506 0.00334 1.87350 A50 1.86691 -0.00295 0.00444 -0.03065 -0.02621 1.84069 D1 0.90543 0.00238 0.00851 0.13455 0.14296 1.04838 D2 -2.27072 0.00248 0.00857 0.13879 0.14726 -2.12346 D3 3.02039 -0.00092 -0.00537 0.08856 0.08326 3.10365 D4 -0.15576 -0.00082 -0.00530 0.09281 0.08756 -0.06820 D5 -1.21449 0.00194 0.00732 0.12742 0.13479 -1.07970 D6 1.89254 0.00204 0.00739 0.13167 0.13909 2.03163 D7 0.91929 -0.00088 -0.00664 0.14827 0.14193 1.06122 D8 3.04348 0.00157 0.00359 0.15738 0.16117 -3.07853 D9 -1.22252 0.00080 0.00304 0.16812 0.17154 -1.05098 D10 -1.20861 0.00113 0.00377 0.18415 0.18758 -1.02104 D11 0.91558 0.00358 0.01401 0.19326 0.20681 1.12239 D12 2.93277 0.00280 0.01345 0.20399 0.21718 -3.13324 D13 3.02814 -0.00058 -0.00447 0.15443 0.15003 -3.10501 D14 -1.13086 0.00187 0.00577 0.16354 0.16927 -0.96158 D15 0.88633 0.00110 0.00522 0.17427 0.17964 1.06597 D16 2.70831 0.00125 0.00314 0.12360 0.12658 2.83489 D17 0.54785 0.00268 0.00949 0.12728 0.13689 0.68474 D18 -1.50517 0.00322 0.01030 0.13503 0.14537 -1.35980 D19 3.13191 0.00004 -0.00063 0.00381 0.00317 3.13508 D20 -0.00172 0.00039 0.00042 0.01527 0.01567 0.01395 D21 0.02432 -0.00002 -0.00059 -0.00030 -0.00091 0.02341 D22 -3.10930 0.00033 0.00046 0.01116 0.01159 -3.09771 D23 -3.12875 -0.00009 0.00064 -0.00556 -0.00492 -3.13367 D24 0.00926 0.00013 0.00101 0.00207 0.00304 0.01230 D25 -0.02103 -0.00003 0.00057 -0.00140 -0.00083 -0.02186 D26 3.11698 0.00019 0.00095 0.00623 0.00713 3.12411 D27 -0.01101 0.00001 0.00015 0.00013 0.00029 -0.01072 D28 3.13667 0.00010 0.00042 0.00322 0.00365 3.14032 D29 3.12268 -0.00034 -0.00091 -0.01125 -0.01220 3.11049 D30 -0.01281 -0.00024 -0.00064 -0.00817 -0.00884 -0.02165 D31 -0.00599 0.00007 0.00041 0.00173 0.00214 -0.00385 D32 -3.14026 0.00002 -0.00001 0.00051 0.00050 -3.13977 D33 3.12951 -0.00003 0.00014 -0.00136 -0.00124 3.12827 D34 -0.00477 -0.00008 -0.00029 -0.00258 -0.00288 -0.00765 D35 0.00927 -0.00011 -0.00042 -0.00339 -0.00383 0.00544 D36 -3.12967 -0.00006 -0.00038 -0.00163 -0.00202 -3.13169 D37 -3.13964 -0.00005 0.00000 -0.00218 -0.00219 3.14136 D38 0.00462 -0.00001 0.00004 -0.00042 -0.00039 0.00423 D39 0.00440 0.00008 -0.00010 0.00325 0.00315 0.00756 D40 -3.13363 -0.00013 -0.00046 -0.00430 -0.00481 -3.13844 D41 -3.13985 0.00003 -0.00015 0.00149 0.00136 -3.13849 D42 0.00531 -0.00018 -0.00050 -0.00606 -0.00660 -0.00129 D43 1.07659 -0.00001 0.00206 0.06462 0.06657 1.14317 D44 -2.10993 0.00038 0.00318 0.08099 0.08396 -2.02598 D45 -1.00941 0.00350 0.01255 0.07607 0.08896 -0.92045 D46 2.08725 0.00389 0.01366 0.09244 0.10634 2.19360 D47 -3.07222 -0.00217 -0.01080 0.02757 0.01669 -3.05554 D48 0.02444 -0.00178 -0.00968 0.04394 0.03407 0.05851 D49 -2.76996 -0.00164 -0.00538 -0.06623 -0.07169 -2.84165 D50 -0.60601 -0.00285 -0.00963 -0.07377 -0.08459 -0.69059 D51 1.47981 0.00119 0.00563 -0.04063 -0.03372 1.44609 D52 3.09590 0.00075 0.00183 0.02780 0.02958 3.12548 D53 -0.02967 0.00052 0.00104 0.02133 0.02238 -0.00729 D54 -0.00173 0.00041 0.00081 0.01193 0.01271 0.01098 D55 -3.12730 0.00018 0.00002 0.00545 0.00551 -3.12179 D56 -3.09354 -0.00075 -0.00163 -0.02954 -0.03120 -3.12473 D57 0.03436 -0.00012 0.00015 -0.00923 -0.00926 0.02511 D58 0.00370 -0.00045 -0.00075 -0.01357 -0.01429 -0.01059 D59 3.13160 0.00017 0.00102 0.00674 0.00765 3.13925 D60 -0.00364 -0.00008 -0.00013 -0.00212 -0.00221 -0.00585 D61 -3.13189 -0.00039 -0.00128 -0.01183 -0.01307 3.13823 D62 3.12203 0.00012 0.00061 0.00423 0.00487 3.12690 D63 -0.00622 -0.00018 -0.00054 -0.00549 -0.00599 -0.01221 D64 0.00703 -0.00021 -0.00062 -0.00625 -0.00683 0.00020 D65 -3.12677 -0.00032 -0.00116 -0.01032 -0.01151 -3.13827 D66 3.13528 0.00009 0.00050 0.00345 0.00402 3.13930 D67 0.00148 -0.00002 -0.00004 -0.00062 -0.00065 0.00083 D68 -0.00507 0.00017 0.00069 0.00463 0.00528 0.00021 D69 -3.13446 -0.00011 -0.00056 -0.00436 -0.00501 -3.13947 D70 3.12873 0.00028 0.00123 0.00870 0.00995 3.13868 D71 -0.00066 0.00000 -0.00002 -0.00029 -0.00034 -0.00100 D72 -0.00031 0.00017 0.00001 0.00539 0.00536 0.00504 D73 -3.12832 -0.00043 -0.00169 -0.01465 -0.01651 3.13836 D74 3.12911 0.00045 0.00127 0.01436 0.01563 -3.13845 D75 0.00110 -0.00015 -0.00044 -0.00568 -0.00624 -0.00514 Item Value Threshold Converged? Maximum Force 0.015370 0.000450 NO RMS Force 0.004529 0.000300 NO Maximum Displacement 0.927693 0.001800 NO RMS Displacement 0.220654 0.001200 NO Predicted change in Energy=-6.731827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008552 -0.034655 -0.014259 2 6 0 0.060725 -0.011773 1.487037 3 6 0 1.262683 0.252623 2.156644 4 6 0 1.302757 0.280080 3.550542 5 6 0 0.138722 0.056155 4.291166 6 6 0 -1.065780 -0.190658 3.630044 7 6 0 -1.102491 -0.219443 2.234300 8 1 0 -2.041502 -0.408815 1.719488 9 1 0 -1.976055 -0.356394 4.198969 10 1 0 0.170205 0.079339 5.376544 11 1 0 2.240208 0.484889 4.059737 12 1 0 2.166624 0.456597 1.589920 13 6 0 0.933578 -1.089801 -0.603112 14 6 0 0.591057 -2.487852 -0.167935 15 6 0 -0.626443 -3.059779 -0.563560 16 6 0 -0.947873 -4.362770 -0.182746 17 6 0 -0.053944 -5.109039 0.590469 18 6 0 1.162961 -4.546330 0.981446 19 6 0 1.484351 -3.241929 0.600614 20 1 0 2.431141 -2.803795 0.908326 21 1 0 1.862424 -5.121869 1.580551 22 1 0 -0.303876 -6.124261 0.883700 23 1 0 -1.894525 -4.796984 -0.490954 24 1 0 -1.317095 -2.486322 -1.176242 25 8 0 0.822482 -0.912261 -2.027784 26 1 0 1.166906 -1.719096 -2.448320 27 1 0 1.954655 -0.838894 -0.278512 28 1 0 -1.010416 -0.297229 -0.335800 29 8 0 0.364907 1.260997 -0.510294 30 1 0 0.593277 1.126296 -1.449428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502377 0.000000 3 C 2.523529 1.401065 0.000000 4 C 3.805501 2.426083 1.394744 0.000000 5 C 4.308350 2.806036 2.420345 1.397729 0.000000 6 C 3.802561 2.427651 2.790904 2.416171 1.396002 7 C 2.514872 1.398070 2.413074 2.786977 2.418111 8 H 2.710830 2.151983 3.397976 3.874456 3.403395 9 H 4.668348 3.409077 3.877037 3.402377 2.156613 10 H 5.394431 3.892114 3.404598 2.158067 1.086082 11 H 4.674148 3.408168 2.152037 1.086296 2.157224 12 H 2.733495 2.159807 1.086228 2.149758 3.401392 13 C 1.521760 2.508533 3.086530 4.389272 5.089103 14 C 2.526085 3.025087 3.655811 4.689887 5.153655 15 C 3.139479 3.737311 4.684050 5.639354 5.819183 16 C 4.435732 4.768293 5.626825 6.368582 6.381495 17 C 5.110672 5.176784 5.738800 6.296450 6.357005 18 C 4.762279 4.693906 4.941759 5.469372 5.760745 19 C 3.583666 3.639556 3.831744 4.597782 5.129157 20 H 3.793183 3.707986 3.502182 4.214836 4.987796 21 H 5.644467 5.419220 5.438450 5.777123 6.093482 22 H 6.163380 6.153004 6.688733 7.121019 7.071370 23 H 5.150603 5.534771 6.517382 7.234147 7.110255 24 H 3.019639 3.887780 5.026451 6.071170 6.202914 25 O 2.342426 3.707442 4.365796 5.724515 6.429191 26 H 3.178644 4.430082 5.010244 6.324675 7.044811 27 H 2.122250 2.718136 2.756850 4.042120 4.998068 28 H 1.100286 2.133440 3.417835 4.559355 4.780608 29 O 1.432394 2.387845 2.989210 4.281606 4.955484 30 H 1.936341 3.194001 3.770301 5.120463 5.857153 6 7 8 9 10 6 C 0.000000 7 C 1.396524 0.000000 8 H 2.156351 1.087490 0.000000 9 H 1.086161 2.154482 2.480898 0.000000 10 H 2.156576 3.403340 4.301628 2.486560 0.000000 11 H 3.401552 3.873234 4.960697 4.301629 2.486636 12 H 3.876787 3.399907 4.298145 4.962850 4.297270 13 C 4.767127 3.599167 3.835272 5.662493 6.140514 14 C 4.737811 3.712751 3.849042 5.495728 6.124446 15 C 5.100117 4.015241 3.773899 5.640163 6.765616 16 C 5.653122 4.799289 4.521977 6.025582 7.203342 17 C 5.869693 5.264008 5.226583 6.269244 7.062296 18 C 5.563653 5.042209 5.285103 6.145034 6.457497 19 C 4.999087 4.300710 4.659405 5.766185 5.963833 20 H 5.144384 4.574236 5.137942 6.020090 5.778344 21 H 6.090291 5.766445 6.121504 6.655808 6.657757 22 H 6.582595 6.109729 6.031933 6.859700 7.674312 23 H 6.235999 5.385927 4.915657 6.459169 7.903744 24 H 5.332319 4.100804 3.636764 5.819254 7.192613 25 O 6.008100 4.727672 4.743197 6.849325 7.498854 26 H 6.653384 5.415354 5.420456 7.478076 8.090506 27 H 4.981972 4.005507 4.488457 5.977552 6.000589 28 H 3.967663 2.572925 2.302130 4.636819 5.845216 29 O 4.614820 3.446412 3.681169 5.502110 6.007419 30 H 5.503442 4.272762 4.397801 6.379986 6.918743 11 12 13 14 15 11 H 0.000000 12 H 2.471075 0.000000 13 C 5.092062 2.953158 0.000000 14 C 5.424952 3.773890 1.503743 0.000000 15 C 6.492861 4.980322 2.513174 1.402115 0.000000 16 C 7.187651 6.005725 3.798537 2.425663 1.395034 17 C 6.970724 6.075041 4.307447 2.803894 2.420537 18 C 5.995790 5.138760 3.809334 2.426001 2.792641 19 C 5.140625 3.888871 2.526650 1.399027 2.417423 20 H 4.558870 3.341361 2.732199 2.155010 3.403057 21 H 6.142054 5.586762 4.678537 3.407583 3.878645 22 H 7.761472 7.064688 5.393300 3.889770 3.404359 23 H 8.105738 6.958669 4.664112 3.408012 2.152018 24 H 6.992709 5.333735 2.710033 2.158177 1.086845 25 O 6.404678 4.094909 1.439985 2.448486 2.975764 26 H 6.954448 4.694727 1.963479 2.474418 2.926748 27 H 4.544706 2.283477 1.100417 2.142589 3.416965 28 H 5.522592 3.790810 2.116303 2.718772 2.798392 29 O 5.000428 2.881691 2.420383 3.771236 4.433365 30 H 5.785731 3.487342 2.396486 3.834618 4.449236 16 17 18 19 20 16 C 0.000000 17 C 1.397815 0.000000 18 C 2.417572 1.396554 0.000000 19 C 2.790278 2.419205 1.396347 0.000000 20 H 3.877960 3.404531 2.156398 1.087685 0.000000 21 H 3.403412 2.157057 1.086011 2.153460 2.479676 22 H 2.157519 1.085876 2.156626 3.403782 4.301909 23 H 1.086133 2.157450 3.402795 3.876406 4.964088 24 H 2.155091 3.405211 3.879424 3.402391 4.300638 25 O 4.294687 5.023576 4.730523 3.574060 3.845312 26 H 4.073589 4.713431 4.444835 3.422834 3.747257 27 H 4.566348 4.798305 3.994916 2.601659 2.344453 28 H 4.068902 4.992627 4.951118 3.971398 4.435655 29 O 5.784240 6.477999 6.048737 4.771123 4.775388 30 H 5.840331 6.592380 6.197771 4.906942 4.937850 21 22 23 24 25 21 H 0.000000 22 H 2.486614 0.000000 23 H 4.302481 2.486263 0.000000 24 H 4.965416 4.301694 2.478347 0.000000 25 O 5.641132 6.075391 4.983478 2.789370 0.000000 26 H 5.319249 5.715858 4.762041 2.894319 0.972862 27 H 4.669957 5.864026 5.525196 3.771510 2.084982 28 H 5.933192 5.995055 4.588411 2.364852 2.569162 29 O 6.881509 7.545365 6.465643 4.161132 2.689833 30 H 7.059113 7.669351 6.495619 4.095749 2.131372 26 27 28 29 30 26 H 0.000000 27 H 2.470500 0.000000 28 H 3.350400 3.014685 0.000000 29 O 3.644187 2.643967 2.085672 0.000000 30 H 3.069706 2.662023 2.416282 0.975843 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.594827 1.511033 0.445810 2 6 0 1.494354 0.322192 0.259684 3 6 0 2.100226 0.071020 -0.978385 4 6 0 2.940442 -1.030079 -1.142482 5 6 0 3.194912 -1.885796 -0.067010 6 6 0 2.608260 -1.631477 1.173951 7 6 0 1.765882 -0.529294 1.334787 8 1 0 1.311344 -0.329731 2.302363 9 1 0 2.808834 -2.286938 2.016498 10 1 0 3.850619 -2.742099 -0.194948 11 1 0 3.404185 -1.216291 -2.107006 12 1 0 1.931910 0.746312 -1.812376 13 6 0 -0.605990 1.471995 -0.488144 14 6 0 -1.482251 0.268315 -0.277035 15 6 0 -2.176322 0.117920 0.931920 16 6 0 -3.007538 -0.984227 1.133099 17 6 0 -3.158885 -1.942491 0.126765 18 6 0 -2.475006 -1.793799 -1.081773 19 6 0 -1.642659 -0.690820 -1.282821 20 1 0 -1.108247 -0.577773 -2.223396 21 1 0 -2.590105 -2.533960 -1.868115 22 1 0 -3.808569 -2.798370 0.283321 23 1 0 -3.539066 -1.094572 2.073836 24 1 0 -2.070885 0.868768 1.710600 25 8 0 -1.298213 2.709555 -0.237493 26 1 0 -2.198629 2.615502 -0.593675 27 1 0 -0.213335 1.470483 -1.516121 28 1 0 0.194519 1.503513 1.470665 29 8 0 1.352449 2.705483 0.219867 30 1 0 0.692019 3.407900 0.069159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7134137 0.4342024 0.3304730 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1052.2891776148 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.64D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 -0.008725 0.030082 -0.000754 Ang= -3.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.015102565 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1257005040 words. Actual scratch disk usage= 1241949168 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1046385368D+00 E2= -0.2891631553D+00 alpha-beta T2 = 0.5384105061D+00 E2= -0.1564399744D+01 beta-beta T2 = 0.1046385368D+00 E2= -0.2891631553D+00 ANorm= 0.1322001354D+01 E2 = -0.2142726054D+01 EUMP2 = -0.69015782861949D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.01D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.34D-04 Max=5.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.67D-05 Max=3.01D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.19D-05 Max=1.11D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-05 Max=4.28D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.44D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-06 Max=3.27D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.93D-07 Max=9.41D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.56D-07 Max=3.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.22D-08 Max=1.44D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.02D-08 Max=5.59D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.82D-09 Max=2.17D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.36D-09 Max=5.26D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.67D-10 Max=1.80D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.39D-10 Max=5.79D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.36D-11 Max=2.00D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.47D-11 Max=5.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.003052243 0.003738510 -0.000702886 2 6 -0.000513725 0.001544381 -0.000166587 3 6 0.000150481 0.000248517 0.000578997 4 6 -0.001101340 -0.000326146 -0.000501562 5 6 -0.000152627 -0.000014764 -0.001002119 6 6 0.001000200 -0.000347888 -0.000607842 7 6 0.000604715 -0.001237259 0.001098780 8 1 -0.000603899 -0.000154883 -0.000367599 9 1 -0.000808734 -0.000054517 0.000522692 10 1 0.000040720 0.000065143 0.000964688 11 1 0.000802316 0.000195285 0.000497162 12 1 0.000356194 0.000809873 -0.000994059 13 6 0.004838323 0.000326725 0.001372522 14 6 -0.000873888 0.001198407 -0.002222771 15 6 -0.000158492 -0.001271757 0.000284062 16 6 0.000856650 0.000505816 0.000430162 17 6 0.000251129 0.001039897 -0.000401162 18 6 -0.000973392 0.001044741 -0.000224282 19 6 -0.000538005 -0.000403426 0.000782214 20 1 0.000502830 0.000498042 0.000102276 21 1 0.000615822 -0.000606252 0.000468587 22 1 -0.000248309 -0.000930681 0.000324144 23 1 -0.000850707 -0.000517966 -0.000244914 24 1 -0.000028811 0.000388688 -0.000938312 25 8 -0.002383848 -0.001364025 0.001020027 26 1 0.001576185 0.000361106 -0.000447933 27 1 0.001673862 -0.001565693 -0.001477919 28 1 -0.001933527 0.001220876 -0.000380586 29 8 0.002562989 -0.003492201 0.003753946 30 1 -0.001610871 -0.000898549 -0.001519726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004838323 RMS 0.001275573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004508424 RMS 0.000831065 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -7.26D-03 DEPred=-6.73D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-01 DXNew= 8.4853D-01 2.1382D+00 Trust test= 1.08D+00 RLast= 7.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00474 0.00551 0.01427 0.01547 Eigenvalues --- 0.01895 0.01901 0.02795 0.02818 0.02829 Eigenvalues --- 0.02832 0.02836 0.02838 0.02847 0.02850 Eigenvalues --- 0.02857 0.02860 0.02861 0.02862 0.02864 Eigenvalues --- 0.02865 0.02866 0.02868 0.04879 0.05058 Eigenvalues --- 0.05267 0.05485 0.07870 0.08097 0.15697 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16058 0.17336 0.17785 0.19970 0.20290 Eigenvalues --- 0.21997 0.22000 0.22000 0.22000 0.23419 Eigenvalues --- 0.23483 0.24983 0.25027 0.28487 0.30509 Eigenvalues --- 0.30746 0.31835 0.31953 0.33212 0.33235 Eigenvalues --- 0.33253 0.33257 0.33273 0.33306 0.33324 Eigenvalues --- 0.33371 0.33399 0.33768 0.43549 0.44282 Eigenvalues --- 0.50428 0.50453 0.50511 0.50602 0.55753 Eigenvalues --- 0.56159 0.56450 0.56528 0.56743 0.56813 Eigenvalues --- 0.56900 0.57017 0.59448 0.59977 RFO step: Lambda=-2.69997778D-03 EMin= 2.89642600D-03 Quartic linear search produced a step of 0.16008. Iteration 1 RMS(Cart)= 0.17346098 RMS(Int)= 0.00768278 Iteration 2 RMS(Cart)= 0.01411137 RMS(Int)= 0.00006058 Iteration 3 RMS(Cart)= 0.00008808 RMS(Int)= 0.00004732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83908 0.00003 -0.00200 -0.00011 -0.00211 2.83697 R2 2.87571 0.00394 -0.00107 0.01463 0.01356 2.88927 R3 2.07924 0.00161 -0.00236 0.00529 0.00293 2.08217 R4 2.70683 -0.00451 0.00178 -0.01092 -0.00914 2.69770 R5 2.64763 0.00012 0.00469 0.00140 0.00610 2.65373 R6 2.64197 0.00045 0.00408 0.00201 0.00610 2.64807 R7 2.63568 0.00001 0.00407 0.00114 0.00521 2.64089 R8 2.05267 0.00097 -0.00226 0.00294 0.00069 2.05336 R9 2.64132 0.00007 0.00437 0.00128 0.00564 2.64697 R10 2.05280 0.00096 -0.00224 0.00289 0.00064 2.05344 R11 2.63806 -0.00007 0.00411 0.00100 0.00510 2.64317 R12 2.05240 0.00097 -0.00226 0.00290 0.00064 2.05304 R13 2.63905 -0.00016 0.00434 0.00082 0.00515 2.64420 R14 2.05255 0.00096 -0.00227 0.00288 0.00060 2.05315 R15 2.05506 0.00072 -0.00216 0.00214 -0.00002 2.05504 R16 2.84166 -0.00102 -0.00322 -0.00360 -0.00682 2.83484 R17 2.72118 -0.00063 0.00290 -0.00102 0.00188 2.72305 R18 2.07949 0.00076 -0.00228 0.00237 0.00010 2.07958 R19 2.64961 0.00064 0.00475 0.00248 0.00724 2.65685 R20 2.64378 0.00011 0.00410 0.00139 0.00550 2.64928 R21 2.63623 -0.00008 0.00406 0.00099 0.00505 2.64128 R22 2.05384 0.00075 -0.00218 0.00224 0.00006 2.05390 R23 2.64149 -0.00013 0.00429 0.00091 0.00519 2.64668 R24 2.05249 0.00102 -0.00228 0.00306 0.00078 2.05328 R25 2.63911 -0.00001 0.00428 0.00108 0.00535 2.64445 R26 2.05201 0.00101 -0.00236 0.00305 0.00069 2.05270 R27 2.63871 -0.00025 0.00417 0.00062 0.00480 2.64351 R28 2.05226 0.00098 -0.00230 0.00293 0.00063 2.05289 R29 2.05543 0.00067 -0.00214 0.00197 -0.00018 2.05525 R30 1.83844 0.00045 0.00323 0.00134 0.00457 1.84301 R31 1.84408 0.00121 0.00340 0.00283 0.00622 1.85030 A1 1.95641 -0.00134 -0.00310 -0.01236 -0.01561 1.94080 A2 1.90479 0.00017 -0.00156 0.00576 0.00410 1.90889 A3 1.90036 0.00055 0.00172 -0.00470 -0.00318 1.89719 A4 1.85917 0.00137 -0.00517 0.01679 0.01158 1.87075 A5 1.91979 -0.00072 0.00169 -0.01030 -0.00872 1.91107 A6 1.92309 -0.00001 0.00674 0.00555 0.01234 1.93543 A7 2.10627 -0.00143 -0.00030 -0.00637 -0.00674 2.09953 A8 2.09781 0.00130 -0.00056 0.00573 0.00509 2.10290 A9 2.07871 0.00014 0.00088 0.00115 0.00200 2.08071 A10 2.10134 -0.00022 -0.00082 -0.00115 -0.00197 2.09937 A11 2.09440 -0.00048 -0.00035 -0.00363 -0.00402 2.09039 A12 2.08726 0.00070 0.00115 0.00459 0.00570 2.09296 A13 2.09725 0.00008 0.00019 0.00037 0.00056 2.09781 A14 2.09090 0.00001 -0.00038 0.00011 -0.00028 2.09062 A15 2.09500 -0.00010 0.00019 -0.00048 -0.00029 2.09471 A16 2.08972 0.00011 0.00033 0.00045 0.00077 2.09049 A17 2.09667 -0.00008 -0.00035 -0.00039 -0.00073 2.09594 A18 2.09678 -0.00003 0.00002 -0.00006 -0.00004 2.09674 A19 2.09398 0.00001 -0.00014 -0.00008 -0.00022 2.09376 A20 2.09673 -0.00003 0.00041 -0.00006 0.00034 2.09707 A21 2.09246 0.00002 -0.00027 0.00014 -0.00014 2.09233 A22 2.10513 -0.00012 -0.00043 -0.00067 -0.00108 2.10404 A23 2.08433 0.00003 -0.00143 -0.00002 -0.00147 2.08286 A24 2.09372 0.00009 0.00186 0.00066 0.00250 2.09623 A25 1.97599 -0.00238 -0.00193 -0.01540 -0.01734 1.95865 A26 1.82395 0.00131 -0.00524 0.00226 -0.00304 1.82091 A27 1.86690 0.00148 -0.00535 0.01877 0.01345 1.88036 A28 1.96424 -0.00028 0.00631 -0.00767 -0.00157 1.96268 A29 1.91556 0.00056 0.00027 0.00445 0.00458 1.92015 A30 1.91274 -0.00059 0.00585 -0.00112 0.00455 1.91729 A31 2.08905 0.00059 -0.00123 0.00240 0.00105 2.09010 A32 2.11140 -0.00052 -0.00005 -0.00219 -0.00235 2.10906 A33 2.08241 -0.00005 0.00137 0.00028 0.00161 2.08402 A34 2.09906 -0.00004 -0.00099 -0.00013 -0.00110 2.09796 A35 2.08936 -0.00027 -0.00069 -0.00201 -0.00272 2.08664 A36 2.09473 0.00030 0.00170 0.00209 0.00377 2.09850 A37 2.09706 -0.00009 0.00004 -0.00046 -0.00042 2.09664 A38 2.09066 0.00017 -0.00037 0.00101 0.00064 2.09129 A39 2.09546 -0.00008 0.00034 -0.00055 -0.00021 2.09525 A40 2.09093 0.00015 0.00044 0.00053 0.00096 2.09189 A41 2.09593 -0.00006 -0.00027 -0.00019 -0.00046 2.09547 A42 2.09632 -0.00008 -0.00017 -0.00034 -0.00050 2.09582 A43 2.09509 0.00014 0.00009 0.00041 0.00050 2.09559 A44 2.09685 -0.00015 0.00009 -0.00071 -0.00062 2.09622 A45 2.09125 0.00001 -0.00017 0.00029 0.00012 2.09137 A46 2.10177 -0.00010 -0.00095 -0.00065 -0.00159 2.10018 A47 2.08759 -0.00021 -0.00111 -0.00161 -0.00276 2.08483 A48 2.09380 0.00031 0.00206 0.00219 0.00420 2.09800 A49 1.87350 0.00045 0.00053 0.00369 0.00422 1.87773 A50 1.84069 -0.00193 -0.00420 -0.01254 -0.01674 1.82396 D1 1.04838 0.00022 0.02288 0.12843 0.15134 1.19972 D2 -2.12346 0.00061 0.02357 0.14825 0.17182 -1.95164 D3 3.10365 0.00121 0.01333 0.14542 0.15877 -3.02076 D4 -0.06820 0.00161 0.01402 0.16524 0.17926 0.11106 D5 -1.07970 0.00163 0.02158 0.15280 0.17436 -0.90534 D6 2.03163 0.00203 0.02227 0.17261 0.19485 2.22648 D7 1.06122 0.00085 0.02272 0.01948 0.04213 1.10336 D8 -3.07853 0.00000 0.02580 0.00253 0.02832 -3.05021 D9 -1.05098 0.00059 0.02746 0.01054 0.03801 -1.01297 D10 -1.02104 0.00054 0.03003 0.00886 0.03881 -0.98223 D11 1.12239 -0.00032 0.03311 -0.00809 0.02500 1.14739 D12 -3.13324 0.00028 0.03477 -0.00008 0.03468 -3.09856 D13 -3.10501 0.00014 0.02402 -0.00198 0.02205 -3.08296 D14 -0.96158 -0.00071 0.02710 -0.01893 0.00824 -0.95335 D15 1.06597 -0.00011 0.02876 -0.01092 0.01792 1.08389 D16 2.83489 0.00028 0.02026 0.04894 0.06918 2.90407 D17 0.68474 0.00205 0.02191 0.07409 0.09601 0.78075 D18 -1.35980 0.00082 0.02327 0.05644 0.07973 -1.28007 D19 3.13508 0.00037 0.00051 0.01535 0.01580 -3.13230 D20 0.01395 0.00065 0.00251 0.02603 0.02846 0.04241 D21 0.02341 -0.00004 -0.00015 -0.00433 -0.00448 0.01894 D22 -3.09771 0.00024 0.00185 0.00635 0.00818 -3.08954 D23 -3.13367 -0.00043 -0.00079 -0.01876 -0.01962 3.12989 D24 0.01230 -0.00025 0.00049 -0.01302 -0.01261 -0.00031 D25 -0.02186 -0.00007 -0.00013 0.00062 0.00049 -0.02136 D26 3.12411 0.00010 0.00114 0.00635 0.00750 3.13162 D27 -0.01072 0.00010 0.00005 0.00443 0.00447 -0.00625 D28 3.14032 0.00012 0.00058 0.00492 0.00551 -3.13735 D29 3.11049 -0.00020 -0.00195 -0.00630 -0.00832 3.10217 D30 -0.02165 -0.00018 -0.00141 -0.00582 -0.00728 -0.02893 D31 -0.00385 -0.00004 0.00034 -0.00076 -0.00041 -0.00426 D32 -3.13977 -0.00001 0.00008 -0.00034 -0.00026 -3.14003 D33 3.12827 -0.00006 -0.00020 -0.00124 -0.00146 3.12681 D34 -0.00765 -0.00003 -0.00046 -0.00083 -0.00130 -0.00895 D35 0.00544 -0.00007 -0.00061 -0.00294 -0.00355 0.00189 D36 -3.13169 0.00003 -0.00032 0.00013 -0.00021 -3.13190 D37 3.14136 -0.00010 -0.00035 -0.00335 -0.00370 3.13766 D38 0.00423 0.00000 -0.00006 -0.00029 -0.00036 0.00387 D39 0.00756 0.00012 0.00050 0.00300 0.00349 0.01105 D40 -3.13844 -0.00005 -0.00077 -0.00277 -0.00358 3.14117 D41 -3.13849 0.00002 0.00022 -0.00006 0.00017 -3.13832 D42 -0.00129 -0.00015 -0.00106 -0.00583 -0.00691 -0.00820 D43 1.14317 0.00040 0.01066 0.09560 0.10627 1.24944 D44 -2.02598 0.00082 0.01344 0.11638 0.12981 -1.89617 D45 -0.92045 0.00057 0.01424 0.10892 0.12319 -0.79725 D46 2.19360 0.00099 0.01702 0.12971 0.14673 2.34032 D47 -3.05554 0.00112 0.00267 0.11244 0.11511 -2.94042 D48 0.05851 0.00153 0.00545 0.13322 0.13865 0.19715 D49 -2.84165 0.00051 -0.01148 -0.04012 -0.05160 -2.89325 D50 -0.69059 -0.00171 -0.01354 -0.06200 -0.07569 -0.76629 D51 1.44609 -0.00160 -0.00540 -0.06236 -0.06760 1.37849 D52 3.12548 0.00047 0.00474 0.01981 0.02456 -3.13314 D53 -0.00729 0.00063 0.00358 0.02608 0.02968 0.02239 D54 0.01098 0.00007 0.00203 -0.00059 0.00143 0.01241 D55 -3.12179 0.00023 0.00088 0.00568 0.00655 -3.11524 D56 -3.12473 -0.00059 -0.00499 -0.02366 -0.02864 3.12982 D57 0.02511 -0.00032 -0.00148 -0.01479 -0.01630 0.00880 D58 -0.01059 -0.00017 -0.00229 -0.00291 -0.00519 -0.01578 D59 3.13925 0.00010 0.00122 0.00596 0.00714 -3.13679 D60 -0.00585 0.00005 -0.00035 0.00282 0.00249 -0.00336 D61 3.13823 0.00004 -0.00209 0.00238 0.00030 3.13852 D62 3.12690 -0.00012 0.00078 -0.00349 -0.00270 3.12420 D63 -0.01221 -0.00012 -0.00096 -0.00393 -0.00489 -0.01711 D64 0.00020 -0.00006 -0.00109 -0.00155 -0.00264 -0.00244 D65 -3.13827 -0.00006 -0.00184 -0.00218 -0.00403 3.14088 D66 3.13930 -0.00006 0.00064 -0.00110 -0.00045 3.13886 D67 0.00083 -0.00005 -0.00010 -0.00173 -0.00184 -0.00101 D68 0.00021 -0.00004 0.00085 -0.00194 -0.00111 -0.00090 D69 -3.13947 0.00003 -0.00080 0.00010 -0.00072 -3.14020 D70 3.13868 -0.00004 0.00159 -0.00131 0.00028 3.13896 D71 -0.00100 0.00003 -0.00005 0.00073 0.00067 -0.00034 D72 0.00504 0.00015 0.00086 0.00419 0.00505 0.01009 D73 3.13836 -0.00012 -0.00264 -0.00473 -0.00741 3.13095 D74 -3.13845 0.00009 0.00250 0.00216 0.00466 -3.13379 D75 -0.00514 -0.00018 -0.00100 -0.00676 -0.00780 -0.01293 Item Value Threshold Converged? Maximum Force 0.004508 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.721868 0.001800 NO RMS Displacement 0.178565 0.001200 NO Predicted change in Energy=-1.904216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018107 -0.034202 -0.015338 2 6 0 0.097655 -0.010414 1.483625 3 6 0 1.264666 0.436762 2.124060 4 6 0 1.342563 0.448375 3.519340 5 6 0 0.253419 0.020720 4.289326 6 6 0 -0.916151 -0.413886 3.657191 7 6 0 -0.993704 -0.422283 2.260117 8 1 0 -1.901768 -0.760097 1.766240 9 1 0 -1.767867 -0.738390 4.248556 10 1 0 0.315344 0.031845 5.373923 11 1 0 2.248093 0.799783 4.006480 12 1 0 2.098307 0.803886 1.531657 13 6 0 0.948358 -1.096558 -0.601579 14 6 0 0.562346 -2.483599 -0.180257 15 6 0 -0.598767 -3.075348 -0.707826 16 6 0 -0.972721 -4.363262 -0.314111 17 6 0 -0.189730 -5.072431 0.605444 18 6 0 0.970517 -4.489965 1.127781 19 6 0 1.347993 -3.202594 0.731466 20 1 0 2.243908 -2.743865 1.143487 21 1 0 1.581524 -5.036907 1.840290 22 1 0 -0.481729 -6.073023 0.911173 23 1 0 -1.872828 -4.813505 -0.723591 24 1 0 -1.196262 -2.529752 -1.433517 25 8 0 0.852223 -0.907523 -2.026865 26 1 0 1.239876 -1.693320 -2.455141 27 1 0 1.970732 -0.870776 -0.262754 28 1 0 -1.007548 -0.294093 -0.322812 29 8 0 0.388751 1.251125 -0.513819 30 1 0 0.532906 1.110329 -1.471996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501260 0.000000 3 C 2.520465 1.404292 0.000000 4 C 3.805393 2.429901 1.397501 0.000000 5 C 4.311441 2.810194 2.425714 1.400715 0.000000 6 C 3.808473 2.432074 2.798224 2.421629 1.398703 7 C 2.520330 1.401301 2.420063 2.793176 2.422655 8 H 2.717878 2.153971 3.403941 3.880651 3.408881 9 H 4.676150 3.413938 3.884678 3.408070 2.159516 10 H 5.397856 3.896613 3.409806 2.160591 1.086420 11 H 4.673691 3.412565 2.154627 1.086635 2.160015 12 H 2.724485 2.160555 1.086591 2.156020 3.409062 13 C 1.528936 2.500295 3.143283 4.418618 5.064800 14 C 2.514546 3.016800 3.785715 4.784582 5.132662 15 C 3.179408 3.831616 4.881278 5.835608 5.939982 16 C 4.451041 4.829580 5.830164 6.573259 6.474129 17 C 5.080582 5.145660 5.896836 6.427909 6.301393 18 C 4.697620 4.577652 5.035051 5.499562 5.554807 19 C 3.516393 3.509858 3.897586 4.593675 4.924044 20 H 3.693148 3.491969 3.469414 4.080134 4.636947 21 H 5.560098 5.253067 5.490172 5.741483 5.774186 22 H 6.129895 6.117076 6.848234 7.256667 7.006145 23 H 5.188352 5.641302 6.746725 7.485225 7.281483 24 H 3.116679 4.065833 5.245258 6.312342 6.430973 25 O 2.346206 3.701043 4.382624 5.730558 6.412057 26 H 3.193436 4.432913 5.050441 6.347585 7.028433 27 H 2.138648 2.701570 2.811596 4.054503 4.946248 28 H 1.101839 2.136623 3.418228 4.564692 4.791759 29 O 1.427560 2.380335 2.896346 4.221438 4.960082 30 H 1.922712 3.190799 3.731056 5.099722 5.870110 6 7 8 9 10 6 C 0.000000 7 C 1.399250 0.000000 8 H 2.160324 1.087480 0.000000 9 H 1.086479 2.157114 2.486020 0.000000 10 H 2.159265 3.408171 4.307916 2.489876 0.000000 11 H 3.406969 3.879752 4.967217 4.307263 2.489005 12 H 3.884305 3.405096 4.301358 4.970660 4.305579 13 C 4.698888 3.523571 3.720617 5.570455 6.113969 14 C 4.603876 3.553272 3.582062 5.300004 6.102244 15 C 5.122254 4.000427 3.630317 5.603026 6.890422 16 C 5.601072 4.707272 4.263072 5.881317 7.302726 17 C 5.616306 5.000820 4.782756 5.877644 7.003366 18 C 5.154789 4.656865 4.750744 5.595740 6.237447 19 C 4.632829 3.943406 4.194937 5.305734 5.751554 20 H 4.661918 4.137480 4.637864 5.455064 5.414842 21 H 5.559841 5.301209 5.516331 5.957803 6.307299 22 H 6.305170 5.832035 5.565504 6.422663 7.604005 23 H 6.281968 5.381283 4.757123 6.429606 8.089821 24 H 5.520023 4.257392 3.723958 5.985121 7.428861 25 O 5.973217 4.692667 4.689760 6.802529 7.479460 26 H 6.606513 5.370110 5.344240 7.409317 8.070019 27 H 4.889664 3.918407 4.373251 5.860595 5.943666 28 H 3.982854 2.586145 2.319683 4.655415 5.857394 29 O 4.676789 3.522243 3.806594 5.593692 6.013113 30 H 5.543605 4.313712 4.462321 6.437083 6.933763 11 12 13 14 15 11 H 0.000000 12 H 2.479355 0.000000 13 C 5.149720 3.079734 0.000000 14 C 5.581317 4.012155 1.500134 0.000000 15 C 6.733938 5.228570 2.514059 1.405944 0.000000 16 C 7.463121 6.287885 3.800597 2.430531 1.397704 17 C 7.210612 6.373703 4.308099 2.808024 2.424940 18 C 6.156341 5.427697 3.808726 2.429624 2.798794 19 C 5.249277 4.153933 2.524303 1.401939 2.424382 20 H 4.555676 3.571893 2.727146 2.155849 3.408525 21 H 6.261281 5.871728 4.678672 3.411849 3.885136 22 H 8.016752 7.371124 5.394328 3.894262 3.408946 23 H 8.418109 7.239554 4.667941 3.413758 2.155150 24 H 7.248651 5.546132 2.710269 2.159975 1.086878 25 O 6.423753 4.140619 1.440978 2.444996 2.923131 26 H 6.998901 4.781998 1.968960 2.501737 2.888549 27 H 4.592826 2.457780 1.100468 2.142792 3.414755 28 H 5.526167 3.780336 2.132423 2.697930 2.837378 29 O 4.908560 2.703068 2.415052 3.753607 4.441981 30 H 5.749087 3.400928 2.408438 3.819132 4.402786 16 17 18 19 20 16 C 0.000000 17 C 1.400563 0.000000 18 C 2.423072 1.399384 0.000000 19 C 2.797516 2.424204 1.398885 0.000000 20 H 3.885066 3.410909 2.161165 1.087592 0.000000 21 H 3.408725 2.159501 1.086344 2.156092 2.486429 22 H 2.160018 1.086240 2.159169 3.408745 4.308870 23 H 1.086547 2.160138 3.408352 3.884059 4.971609 24 H 2.159815 3.411113 3.885565 3.407800 4.303668 25 O 4.266858 5.035988 4.774901 3.622365 3.919193 26 H 4.075314 4.778007 4.553143 3.527614 3.880960 27 H 4.567714 4.803673 4.004067 2.610297 2.358093 28 H 4.069328 4.935890 4.860278 3.888374 4.327052 29 O 5.780556 6.447849 5.999452 4.722975 4.706189 30 H 5.793773 6.562353 6.189801 4.911304 4.962166 21 22 23 24 25 21 H 0.000000 22 H 2.488736 0.000000 23 H 4.307660 2.488773 0.000000 24 H 4.971895 4.308469 2.485411 0.000000 25 O 5.704260 6.090475 4.937724 2.679548 0.000000 26 H 5.454084 5.786000 4.735266 2.770939 0.975280 27 H 4.683047 5.869927 5.525436 3.762012 2.089139 28 H 5.820360 5.932558 4.618920 2.503488 2.595928 29 O 6.819376 7.512089 6.475993 4.201564 2.676542 30 H 7.061115 7.636067 6.437350 4.030098 2.116972 26 27 28 29 30 26 H 0.000000 27 H 2.453017 0.000000 28 H 3.399350 3.034192 0.000000 29 O 3.628072 2.658602 2.091370 0.000000 30 H 3.053985 2.730272 2.380341 0.979136 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.565628 1.504773 0.499856 2 6 0 1.477632 0.326261 0.317813 3 6 0 2.282109 0.223524 -0.828616 4 6 0 3.122785 -0.879113 -1.003159 5 6 0 3.174311 -1.886555 -0.031353 6 6 0 2.384710 -1.783482 1.118550 7 6 0 1.545574 -0.677488 1.293270 8 1 0 0.930387 -0.595211 2.186236 9 1 0 2.426597 -2.556884 1.880476 10 1 0 3.829561 -2.742270 -0.168136 11 1 0 3.744758 -0.948388 -1.891487 12 1 0 2.272835 1.020268 -1.567394 13 6 0 -0.583101 1.475909 -0.508723 14 6 0 -1.469531 0.279719 -0.324950 15 6 0 -2.322941 0.208403 0.790077 16 6 0 -3.145410 -0.906310 0.975914 17 6 0 -3.126177 -1.956437 0.049392 18 6 0 -2.283375 -1.886445 -1.065535 19 6 0 -1.462685 -0.769507 -1.254741 20 1 0 -0.799546 -0.717206 -2.115186 21 1 0 -2.266180 -2.698082 -1.787402 22 1 0 -3.765333 -2.822535 0.195237 23 1 0 -3.800462 -0.956246 1.841361 24 1 0 -2.348271 1.031575 1.499337 25 8 0 -1.281375 2.717208 -0.289615 26 1 0 -2.144778 2.652828 -0.738571 27 1 0 -0.143401 1.467477 -1.517495 28 1 0 0.116919 1.467750 1.505509 29 8 0 1.323739 2.701607 0.324403 30 1 0 0.650817 3.406892 0.232440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7201962 0.4438782 0.3287730 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1054.1171436915 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.78D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.007561 0.024088 -0.000745 Ang= -2.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.015949224 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1260746352 words. Actual scratch disk usage= 1245672560 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048811456D+00 E2= -0.2893557813D+00 alpha-beta T2 = 0.5396909447D+00 E2= -0.1565505696D+01 beta-beta T2 = 0.1048811456D+00 E2= -0.2893557813D+00 ANorm= 0.1322668982D+01 E2 = -0.2144217259D+01 EUMP2 = -0.69016016648321D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=6.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.37D-04 Max=5.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.81D-05 Max=3.22D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.17D-05 Max=9.06D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.28D-05 Max=5.16D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.27D-06 Max=1.98D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-06 Max=4.97D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.22D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-07 Max=3.86D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.63D-08 Max=1.33D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.04D-08 Max=7.38D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.94D-09 Max=1.96D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.44D-09 Max=6.76D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.24D-10 Max=2.51D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.80D-10 Max=8.35D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.55D-11 Max=2.41D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.92D-11 Max=4.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.001199718 0.002064873 0.001258627 2 6 -0.000980389 0.001613041 0.003953275 3 6 -0.002005031 -0.000614691 0.001475579 4 6 -0.003283732 -0.001245539 -0.001394112 5 6 0.000057082 -0.000084349 -0.003271540 6 6 0.002804028 0.000695810 -0.002285380 7 6 0.003439108 -0.000660105 0.001678745 8 1 -0.000770997 -0.000186235 -0.000108856 9 1 -0.000568756 -0.000113055 0.000409820 10 1 -0.000001850 0.000038985 0.000722489 11 1 0.000564759 0.000225324 0.000366364 12 1 -0.000065974 0.000246305 -0.001035697 13 6 0.000425759 0.000768534 -0.001094450 14 6 -0.001168547 -0.004334560 -0.001374008 15 6 0.002176920 -0.001841259 0.002501089 16 6 0.002900486 0.001370974 0.001619578 17 6 0.000721586 0.003109416 -0.001088336 18 6 -0.001988171 0.002300586 -0.001980119 19 6 -0.003689639 -0.001195127 0.000059901 20 1 0.000662768 0.000137110 0.000229373 21 1 0.000464522 -0.000478376 0.000350207 22 1 -0.000172361 -0.000701203 0.000202611 23 1 -0.000533479 -0.000401274 -0.000296623 24 1 -0.000076758 0.000535387 -0.000560992 25 8 -0.001181446 -0.002296418 0.000655163 26 1 0.000522010 0.001875739 0.000959229 27 1 0.000750001 -0.000060128 -0.000634323 28 1 -0.000557193 0.000787586 -0.000947057 29 8 0.000699328 -0.002595146 -0.001775582 30 1 -0.000343752 0.001037795 0.001405025 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334560 RMS 0.001534189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003276673 RMS 0.000953953 Search for a local minimum. Step number 4 out of a maximum of 166 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 3 4 DE= -2.34D-03 DEPred=-1.90D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 1.4270D+00 1.7087D+00 Trust test= 1.23D+00 RLast= 5.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00296 0.00552 0.01371 0.01585 Eigenvalues --- 0.01898 0.01910 0.02790 0.02820 0.02832 Eigenvalues --- 0.02835 0.02837 0.02841 0.02847 0.02850 Eigenvalues --- 0.02857 0.02860 0.02862 0.02863 0.02864 Eigenvalues --- 0.02866 0.02866 0.02868 0.04990 0.05201 Eigenvalues --- 0.05424 0.05563 0.07783 0.08212 0.15819 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16657 0.17119 0.17546 0.19639 0.20214 Eigenvalues --- 0.21999 0.21999 0.22000 0.22010 0.23420 Eigenvalues --- 0.23503 0.24843 0.25036 0.28776 0.30728 Eigenvalues --- 0.31127 0.31856 0.31933 0.33209 0.33234 Eigenvalues --- 0.33253 0.33257 0.33267 0.33285 0.33317 Eigenvalues --- 0.33325 0.33387 0.33419 0.43823 0.44284 Eigenvalues --- 0.50480 0.50487 0.50612 0.50688 0.56154 Eigenvalues --- 0.56256 0.56522 0.56652 0.56745 0.56880 Eigenvalues --- 0.56924 0.59339 0.59447 0.63989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.04368016D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.19728 -1.19728 Iteration 1 RMS(Cart)= 0.24060820 RMS(Int)= 0.05375355 Iteration 2 RMS(Cart)= 0.17327194 RMS(Int)= 0.01103713 Iteration 3 RMS(Cart)= 0.02976571 RMS(Int)= 0.00039238 Iteration 4 RMS(Cart)= 0.00054584 RMS(Int)= 0.00029111 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83697 0.00047 -0.00253 0.00169 -0.00084 2.83613 R2 2.88927 0.00090 0.01623 -0.00209 0.01414 2.90341 R3 2.08217 0.00060 0.00351 -0.00041 0.00311 2.08528 R4 2.69770 -0.00118 -0.01094 0.00124 -0.00970 2.68800 R5 2.65373 -0.00328 0.00730 -0.00790 -0.00046 2.65327 R6 2.64807 -0.00258 0.00731 -0.00589 0.00156 2.64963 R7 2.64089 -0.00253 0.00624 -0.00515 0.00109 2.64198 R8 2.05336 0.00060 0.00082 0.00064 0.00146 2.05482 R9 2.64697 -0.00277 0.00676 -0.00572 0.00090 2.64787 R10 2.05344 0.00071 0.00077 0.00127 0.00203 2.05548 R11 2.64317 -0.00255 0.00611 -0.00485 0.00112 2.64429 R12 2.05304 0.00072 0.00077 0.00135 0.00211 2.05515 R13 2.64420 -0.00294 0.00617 -0.00632 -0.00015 2.64405 R14 2.05315 0.00070 0.00072 0.00121 0.00193 2.05508 R15 2.05504 0.00075 -0.00002 0.00209 0.00206 2.05710 R16 2.83484 0.00147 -0.00817 0.01055 0.00239 2.83723 R17 2.72305 -0.00161 0.00225 -0.00449 -0.00224 2.72081 R18 2.07958 0.00049 0.00011 0.00030 0.00041 2.08000 R19 2.65685 -0.00322 0.00866 -0.00805 0.00075 2.65760 R20 2.64928 -0.00239 0.00659 -0.00465 0.00208 2.65136 R21 2.64128 -0.00252 0.00604 -0.00503 0.00100 2.64228 R22 2.05390 0.00069 0.00007 0.00160 0.00167 2.05557 R23 2.64668 -0.00293 0.00622 -0.00621 -0.00013 2.64655 R24 2.05328 0.00072 0.00094 0.00122 0.00216 2.05544 R25 2.64445 -0.00269 0.00640 -0.00540 0.00086 2.64532 R26 2.05270 0.00075 0.00082 0.00137 0.00219 2.05489 R27 2.64351 -0.00298 0.00574 -0.00650 -0.00075 2.64276 R28 2.05289 0.00073 0.00075 0.00137 0.00212 2.05501 R29 2.05525 0.00069 -0.00021 0.00179 0.00158 2.05684 R30 1.84301 -0.00173 0.00547 -0.00389 0.00158 1.84459 R31 1.85030 -0.00157 0.00745 -0.00370 0.00375 1.85405 A1 1.94080 -0.00156 -0.01869 -0.01651 -0.03536 1.90543 A2 1.90889 0.00072 0.00491 0.00990 0.01458 1.92347 A3 1.89719 0.00067 -0.00380 0.01270 0.00832 1.90551 A4 1.87075 0.00010 0.01386 -0.01699 -0.00299 1.86776 A5 1.91107 0.00046 -0.01044 0.00858 -0.00206 1.90901 A6 1.93543 -0.00042 0.01477 0.00184 0.01648 1.95192 A7 2.09953 -0.00186 -0.00807 -0.01381 -0.02308 2.07645 A8 2.10290 0.00141 0.00609 0.00955 0.01430 2.11720 A9 2.08071 0.00045 0.00240 0.00476 0.00652 2.08723 A10 2.09937 -0.00019 -0.00236 -0.00222 -0.00437 2.09500 A11 2.09039 -0.00079 -0.00481 -0.00986 -0.01487 2.07552 A12 2.09296 0.00098 0.00682 0.01203 0.01860 2.11156 A13 2.09781 0.00000 0.00067 0.00008 0.00076 2.09857 A14 2.09062 0.00006 -0.00033 0.00021 -0.00013 2.09049 A15 2.09471 -0.00006 -0.00035 -0.00025 -0.00060 2.09410 A16 2.09049 -0.00004 0.00092 -0.00001 0.00077 2.09126 A17 2.09594 0.00005 -0.00088 0.00034 -0.00047 2.09547 A18 2.09674 -0.00001 -0.00004 -0.00031 -0.00029 2.09645 A19 2.09376 0.00012 -0.00027 0.00131 0.00105 2.09481 A20 2.09707 -0.00009 0.00041 -0.00062 -0.00023 2.09684 A21 2.09233 -0.00003 -0.00016 -0.00069 -0.00087 2.09146 A22 2.10404 -0.00034 -0.00130 -0.00359 -0.00461 2.09943 A23 2.08286 0.00044 -0.00176 0.00424 0.00231 2.08517 A24 2.09623 -0.00010 0.00300 -0.00065 0.00217 2.09840 A25 1.95865 -0.00090 -0.02076 -0.00719 -0.02801 1.93064 A26 1.82091 0.00076 -0.00364 -0.00080 -0.00459 1.81632 A27 1.88036 -0.00009 0.01611 -0.01858 -0.00235 1.87801 A28 1.96268 -0.00017 -0.00188 0.00867 0.00635 1.96903 A29 1.92015 0.00059 0.00549 0.00805 0.01342 1.93356 A30 1.91729 -0.00020 0.00545 0.00840 0.01372 1.93101 A31 2.09010 0.00016 0.00126 -0.00095 -0.00099 2.08912 A32 2.10906 0.00004 -0.00281 0.00160 -0.00250 2.10656 A33 2.08402 -0.00019 0.00193 -0.00046 0.00085 2.08487 A34 2.09796 0.00013 -0.00132 0.00036 -0.00067 2.09730 A35 2.08664 -0.00041 -0.00326 -0.00499 -0.00841 2.07823 A36 2.09850 0.00028 0.00452 0.00461 0.00896 2.10747 A37 2.09664 0.00004 -0.00050 0.00060 0.00011 2.09675 A38 2.09129 0.00007 0.00076 0.00001 0.00077 2.09206 A39 2.09525 -0.00010 -0.00025 -0.00062 -0.00088 2.09437 A40 2.09189 -0.00011 0.00115 -0.00098 0.00004 2.09193 A41 2.09547 0.00008 -0.00055 0.00070 0.00021 2.09568 A42 2.09582 0.00004 -0.00060 0.00029 -0.00026 2.09556 A43 2.09559 0.00005 0.00060 0.00029 0.00092 2.09651 A44 2.09622 -0.00008 -0.00075 -0.00054 -0.00131 2.09492 A45 2.09137 0.00003 0.00015 0.00024 0.00037 2.09174 A46 2.10018 0.00009 -0.00191 0.00041 -0.00121 2.09896 A47 2.08483 0.00009 -0.00331 0.00120 -0.00232 2.08251 A48 2.09800 -0.00018 0.00503 -0.00154 0.00328 2.10128 A49 1.87773 -0.00042 0.00506 -0.00528 -0.00022 1.87750 A50 1.82396 0.00143 -0.02004 0.02479 0.00475 1.82871 D1 1.19972 0.00076 0.18119 0.20329 0.38473 1.58445 D2 -1.95164 0.00137 0.20572 0.26199 0.46764 -1.48400 D3 -3.02076 0.00039 0.19010 0.17856 0.36868 -2.65208 D4 0.11106 0.00100 0.21462 0.23726 0.45159 0.56266 D5 -0.90534 0.00072 0.20876 0.19467 0.40363 -0.50172 D6 2.22648 0.00134 0.23328 0.25336 0.48654 2.71301 D7 1.10336 0.00003 0.05045 -0.03820 0.01208 1.11544 D8 -3.05021 -0.00019 0.03391 -0.03218 0.00175 -3.04846 D9 -1.01297 -0.00009 0.04551 -0.03128 0.01412 -0.99885 D10 -0.98223 -0.00002 0.04647 -0.03022 0.01611 -0.96612 D11 1.14739 -0.00024 0.02993 -0.02419 0.00578 1.15317 D12 -3.09856 -0.00014 0.04153 -0.02330 0.01815 -3.08041 D13 -3.08296 0.00018 0.02640 -0.02724 -0.00078 -3.08374 D14 -0.95335 -0.00004 0.00986 -0.02122 -0.01110 -0.96445 D15 1.08389 0.00006 0.02146 -0.02032 0.00126 1.08515 D16 2.90407 -0.00058 0.08282 -0.00511 0.07758 2.98165 D17 0.78075 0.00063 0.11495 0.00192 0.11694 0.89769 D18 -1.28007 0.00048 0.09546 0.01636 0.11188 -1.16819 D19 -3.13230 0.00047 0.01892 0.03868 0.05685 -3.07545 D20 0.04241 0.00052 0.03407 0.04058 0.07383 0.11624 D21 0.01894 -0.00014 -0.00536 -0.01931 -0.02465 -0.00572 D22 -3.08954 -0.00009 0.00979 -0.01741 -0.00767 -3.09721 D23 3.12989 -0.00052 -0.02349 -0.04143 -0.06598 3.06391 D24 -0.00031 -0.00046 -0.01510 -0.04083 -0.05680 -0.05710 D25 -0.02136 0.00008 0.00059 0.01653 0.01727 -0.00409 D26 3.13162 0.00013 0.00898 0.01714 0.02646 -3.12511 D27 -0.00625 0.00012 0.00535 0.01080 0.01599 0.00974 D28 -3.13735 0.00007 0.00660 0.00591 0.01254 -3.12481 D29 3.10217 0.00004 -0.00996 0.00848 -0.00200 3.10018 D30 -0.02893 -0.00001 -0.00871 0.00359 -0.00545 -0.03438 D31 -0.00426 -0.00003 -0.00050 0.00081 0.00034 -0.00392 D32 -3.14003 -0.00001 -0.00031 -0.00124 -0.00148 -3.14151 D33 3.12681 0.00002 -0.00174 0.00572 0.00380 3.13062 D34 -0.00895 0.00004 -0.00156 0.00367 0.00198 -0.00697 D35 0.00189 -0.00003 -0.00425 -0.00364 -0.00779 -0.00590 D36 -3.13190 0.00002 -0.00025 -0.00243 -0.00274 -3.13464 D37 3.13766 -0.00005 -0.00443 -0.00158 -0.00597 3.13169 D38 0.00387 0.00000 -0.00043 -0.00038 -0.00092 0.00295 D39 0.01105 0.00001 0.00418 -0.00518 -0.00113 0.00992 D40 3.14117 -0.00005 -0.00429 -0.00576 -0.01039 3.13078 D41 -3.13832 -0.00005 0.00020 -0.00638 -0.00616 3.13870 D42 -0.00820 -0.00010 -0.00827 -0.00696 -0.01542 -0.02362 D43 1.24944 0.00055 0.12724 0.12580 0.25316 1.50260 D44 -1.89617 0.00112 0.15542 0.18016 0.33558 -1.56059 D45 -0.79725 0.00031 0.14750 0.12585 0.27344 -0.52382 D46 2.34032 0.00087 0.17567 0.18020 0.35586 2.69618 D47 -2.94042 0.00026 0.13782 0.10310 0.24088 -2.69954 D48 0.19715 0.00082 0.16600 0.15746 0.32330 0.52045 D49 -2.89325 -0.00046 -0.06178 -0.08405 -0.14578 -3.03903 D50 -0.76629 -0.00116 -0.09062 -0.08849 -0.17921 -0.94550 D51 1.37849 -0.00066 -0.08094 -0.06598 -0.14687 1.23162 D52 -3.13314 0.00041 0.02941 0.03451 0.06399 -3.06915 D53 0.02239 0.00046 0.03554 0.03538 0.07095 0.09334 D54 0.01241 -0.00015 0.00171 -0.01907 -0.01738 -0.00497 D55 -3.11524 -0.00010 0.00784 -0.01819 -0.01043 -3.12567 D56 3.12982 -0.00045 -0.03428 -0.03580 -0.07004 3.05977 D57 0.00880 -0.00045 -0.01952 -0.03966 -0.05920 -0.05040 D58 -0.01578 0.00011 -0.00621 0.01837 0.01217 -0.00361 D59 -3.13679 0.00011 0.00855 0.01451 0.02301 -3.11378 D60 -0.00336 0.00008 0.00298 0.00803 0.01103 0.00767 D61 3.13852 0.00011 0.00036 0.00759 0.00796 -3.13671 D62 3.12420 0.00002 -0.00324 0.00707 0.00381 3.12801 D63 -0.01711 0.00005 -0.00586 0.00663 0.00074 -0.01636 D64 -0.00244 0.00003 -0.00317 0.00386 0.00068 -0.00177 D65 3.14088 0.00003 -0.00483 0.00093 -0.00391 3.13697 D66 3.13886 0.00000 -0.00054 0.00430 0.00375 -3.14057 D67 -0.00101 0.00000 -0.00220 0.00137 -0.00084 -0.00184 D68 -0.00090 -0.00006 -0.00133 -0.00457 -0.00592 -0.00682 D69 -3.14020 0.00004 -0.00087 -0.00088 -0.00176 3.14123 D70 3.13896 -0.00006 0.00034 -0.00165 -0.00133 3.13764 D71 -0.00034 0.00004 0.00080 0.00205 0.00283 0.00250 D72 0.01009 -0.00001 0.00604 -0.00663 -0.00057 0.00952 D73 3.13095 0.00000 -0.00887 -0.00270 -0.01160 3.11935 D74 -3.13379 -0.00011 0.00558 -0.01031 -0.00472 -3.13852 D75 -0.01293 -0.00010 -0.00934 -0.00639 -0.01575 -0.02869 Item Value Threshold Converged? Maximum Force 0.003277 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 1.666164 0.001800 NO RMS Displacement 0.419456 0.001200 NO Predicted change in Energy=-2.337509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060290 -0.011242 -0.039434 2 6 0 0.169369 -0.024449 1.457355 3 6 0 1.136761 0.783574 2.075904 4 6 0 1.311363 0.729426 3.461979 5 6 0 0.531515 -0.138234 4.238083 6 6 0 -0.428389 -0.949493 3.622881 7 6 0 -0.612730 -0.888172 2.237264 8 1 0 -1.351511 -1.525038 1.753948 9 1 0 -1.040968 -1.620086 4.220972 10 1 0 0.669699 -0.177960 5.316074 11 1 0 2.051189 1.368642 3.938608 12 1 0 1.708227 1.479567 1.466493 13 6 0 0.967201 -1.106553 -0.621147 14 6 0 0.499224 -2.465759 -0.187845 15 6 0 -0.494452 -3.129616 -0.929262 16 6 0 -0.999467 -4.356151 -0.486959 17 6 0 -0.524412 -4.924700 0.701509 18 6 0 0.459567 -4.263388 1.445825 19 6 0 0.973746 -3.041523 1.000365 20 1 0 1.723918 -2.513392 1.586027 21 1 0 0.830192 -4.702169 2.369238 22 1 0 -0.920950 -5.876523 1.046799 23 1 0 -1.764674 -4.867576 -1.066590 24 1 0 -0.847147 -2.685046 -1.857266 25 8 0 0.879596 -0.913645 -2.045265 26 1 0 1.364833 -1.645156 -2.472158 27 1 0 1.991090 -0.914364 -0.265863 28 1 0 -0.972024 -0.248921 -0.348483 29 8 0 0.479850 1.257308 -0.527339 30 1 0 0.527307 1.147670 -1.501161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500816 0.000000 3 C 2.503033 1.404049 0.000000 4 C 3.791261 2.427138 1.398078 0.000000 5 C 4.305268 2.806519 2.427153 1.401190 0.000000 6 C 3.812043 2.429511 2.801135 2.423096 1.399296 7 C 2.530872 1.402124 2.425178 2.796191 2.423836 8 H 2.738791 2.157037 3.409522 3.884697 3.411736 9 H 4.685318 3.412997 3.888625 3.410240 2.160759 10 H 5.392646 3.894048 3.411949 2.161655 1.087537 11 H 4.657529 3.411535 2.155957 1.087711 2.160965 12 H 2.684404 2.151798 1.087364 2.168450 3.418134 13 C 1.536420 2.475410 3.297790 4.490120 4.973890 14 C 2.497867 2.962344 4.011132 4.918332 5.000725 15 C 3.289953 3.972236 5.196627 6.118510 6.058253 16 C 4.494619 4.889803 6.127684 6.840843 6.516192 17 C 5.003293 5.006505 6.101873 6.554342 6.044220 18 C 4.521743 4.248876 5.131025 5.451478 4.981844 19 C 3.331394 3.155725 3.976774 4.515925 4.371210 20 H 3.416217 2.937349 3.384483 3.768987 3.754545 21 H 5.329094 4.811370 5.502128 5.561279 4.940778 22 H 6.045185 5.966919 7.046285 7.379355 6.724724 23 H 5.288622 5.793676 7.087248 7.829199 7.468514 24 H 3.358151 4.370216 5.606874 6.679232 6.748350 25 O 2.347116 3.682857 4.464384 5.763318 6.340575 26 H 3.207749 4.415529 5.160970 6.391829 6.927667 27 H 2.143569 2.660845 3.016081 4.130481 4.797735 28 H 1.103483 2.148072 3.375007 4.548696 4.827988 29 O 1.422427 2.382920 2.726321 4.109103 4.965828 30 H 1.922974 3.202311 3.646833 5.042066 5.881538 6 7 8 9 10 6 C 0.000000 7 C 1.399170 0.000000 8 H 2.162480 1.088573 0.000000 9 H 1.087502 2.157356 2.488309 0.000000 10 H 2.160546 3.409999 4.311455 2.491055 0.000000 11 H 3.409067 3.883844 4.972373 4.309717 2.489559 12 H 3.887861 3.403985 4.297938 4.975246 4.318009 13 C 4.470359 3.273284 3.345539 5.267122 6.016758 14 C 4.204897 3.099416 2.842663 4.746053 5.962902 15 C 5.047703 3.881359 3.241733 5.394652 7.005122 16 C 5.368635 4.426945 3.627782 5.445401 7.342927 17 C 4.934157 4.319711 3.653686 4.855299 6.726934 18 C 4.063242 3.628812 3.297499 4.115834 5.631491 19 C 3.635954 2.946820 2.876532 4.056090 5.188234 20 H 3.350669 2.919825 3.234704 3.922440 4.525359 21 H 4.151893 4.079953 3.902893 4.053319 5.401672 22 H 5.581616 5.137690 4.429545 5.311030 7.295922 23 H 6.255251 5.298875 4.393028 6.247259 8.285955 24 H 5.763637 4.477598 3.826338 6.173871 7.748748 25 O 5.817215 4.535167 4.448107 6.591916 7.400986 26 H 6.391329 5.163568 5.025228 7.112418 7.955654 27 H 4.580113 3.611954 3.952915 5.461054 5.783284 28 H 4.069161 2.687716 2.488513 4.771243 5.898092 29 O 4.787399 3.666039 4.037276 5.756625 6.020091 30 H 5.618474 4.406831 4.611838 6.546966 6.946384 11 12 13 14 15 11 H 0.000000 12 H 2.498255 0.000000 13 C 5.300282 3.405199 0.000000 14 C 5.842845 4.445685 1.501397 0.000000 15 C 7.100055 5.642340 2.514786 1.406342 0.000000 16 C 7.852733 6.723332 3.800747 2.430870 1.398235 17 C 7.531181 6.825285 4.307270 2.808055 2.425415 18 C 6.361367 5.877168 3.807318 2.429387 2.799398 19 C 5.407746 4.604019 2.524570 1.403039 2.426279 20 H 4.551037 3.994779 2.724598 2.156100 3.409923 21 H 6.388153 6.308704 4.678635 3.413172 3.886864 22 H 8.347969 7.823093 5.394421 3.895453 3.410605 23 H 8.860205 7.665753 4.669781 3.415575 2.157041 24 H 7.643618 5.909425 2.703976 2.155868 1.087762 25 O 6.510623 4.329728 1.439792 2.450255 2.836194 26 H 7.117021 5.039324 1.968361 2.576966 2.835681 27 H 4.784695 2.968497 1.100687 2.153736 3.394902 28 H 5.489579 3.669544 2.137866 2.665472 2.977210 29 O 4.735629 2.352376 2.415398 3.738563 4.511752 30 H 5.653506 3.211184 2.459564 3.844796 4.434663 16 17 18 19 20 16 C 0.000000 17 C 1.400493 0.000000 18 C 2.423435 1.399841 0.000000 19 C 2.798919 2.424901 1.398487 0.000000 20 H 3.887140 3.413468 2.163498 1.088430 0.000000 21 H 3.409581 2.160045 1.087467 2.156888 2.490564 22 H 2.161044 1.087399 2.160383 3.410169 4.312394 23 H 1.087689 2.160482 3.409475 3.886607 4.974819 24 H 2.166457 3.415777 3.887039 3.407166 4.300710 25 O 4.220194 5.060095 4.856429 3.716530 4.056889 26 H 4.108579 4.939313 4.798461 3.763138 4.165530 27 H 4.564889 4.831806 4.060960 2.676403 2.461253 28 H 4.109655 4.813081 4.624384 3.661152 4.017245 29 O 5.805250 6.382462 5.862752 4.588874 4.498021 30 H 5.801008 6.544581 6.161888 4.899621 4.936191 21 22 23 24 25 21 H 0.000000 22 H 2.488865 0.000000 23 H 4.308782 2.489229 0.000000 24 H 4.974494 4.315619 2.496089 0.000000 25 O 5.817490 6.118250 4.856288 2.480896 0.000000 26 H 5.750677 5.959222 4.706742 2.520380 0.976115 27 H 4.758036 5.901363 5.511335 3.704520 2.098021 28 H 5.519547 5.798217 4.740879 2.868226 2.597965 29 O 6.635379 7.438528 6.545447 4.367124 2.678980 30 H 7.020851 7.611100 6.451760 4.087254 2.160828 26 27 28 29 30 26 H 0.000000 27 H 2.407072 0.000000 28 H 3.452588 3.038039 0.000000 29 O 3.604138 2.658641 2.099679 0.000000 30 H 3.073136 2.814358 2.350984 0.981123 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.551811 1.520433 0.554021 2 6 0 1.428803 0.311198 0.408822 3 6 0 2.589984 0.403391 -0.375087 4 6 0 3.380657 -0.729339 -0.590451 5 6 0 3.012866 -1.962453 -0.035931 6 6 0 1.852269 -2.058105 0.739888 7 6 0 1.065996 -0.923120 0.966300 8 1 0 0.157082 -0.995773 1.560932 9 1 0 1.565396 -3.011161 1.178123 10 1 0 3.630087 -2.841718 -0.205241 11 1 0 4.287730 -0.649771 -1.185434 12 1 0 2.883842 1.373999 -0.767423 13 6 0 -0.512036 1.508254 -0.554430 14 6 0 -1.420236 0.322379 -0.402554 15 6 0 -2.542132 0.407524 0.441185 16 6 0 -3.345337 -0.716322 0.657734 17 6 0 -3.030782 -1.934454 0.042439 18 6 0 -1.910807 -2.024797 -0.792457 19 6 0 -1.111671 -0.899686 -1.018887 20 1 0 -0.228137 -0.969879 -1.650647 21 1 0 -1.663791 -2.969367 -1.271367 22 1 0 -3.653651 -2.808929 0.214959 23 1 0 -4.214491 -0.643806 1.307643 24 1 0 -2.784283 1.361688 0.903960 25 8 0 -1.200012 2.762698 -0.392998 26 1 0 -1.952420 2.768329 -1.014811 27 1 0 0.014289 1.475950 -1.520582 28 1 0 0.014708 1.488283 1.517432 29 8 0 1.348113 2.692648 0.431068 30 1 0 0.702530 3.429968 0.384345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7495281 0.4834211 0.3267770 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1067.3413679267 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999166 -0.005788 0.039357 0.009211 Ang= -4.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.010351454 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1275209536 words. Actual scratch disk usage= 1260180288 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054528046D+00 E2= -0.2905685000D+00 alpha-beta T2 = 0.5411660028D+00 E2= -0.1568577723D+01 beta-beta T2 = 0.1054528046D+00 E2= -0.2905685000D+00 ANorm= 0.1323658420D+01 E2 = -0.2149714723D+01 EUMP2 = -0.69016006617727D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.16D-03 Max=4.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.10D-04 Max=1.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.47D-04 Max=6.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.08D-04 Max=3.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.63D-05 Max=1.30D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.60D-05 Max=5.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.33D-06 Max=2.06D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=4.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.36D-07 Max=1.42D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.79D-07 Max=3.83D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.83D-08 Max=1.26D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-08 Max=2.76D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.02D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.91D-09 Max=5.57D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.51D-10 Max=2.32D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.28D-10 Max=1.11D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.03D-10 Max=2.00D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.33D-11 Max=5.96D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.001953836 -0.002032497 0.002035227 2 6 0.001849750 0.005292687 0.005019164 3 6 -0.002660235 -0.000945838 0.002035766 4 6 -0.002608225 -0.001991042 -0.000280615 5 6 0.001022613 0.000205771 -0.002666702 6 6 0.000645648 0.002927505 -0.002337291 7 6 0.000610879 0.001761246 0.001101292 8 1 -0.001041988 0.000990653 0.001093302 9 1 -0.000063931 -0.000133160 -0.000067416 10 1 -0.000045909 -0.000054747 0.000038937 11 1 0.000040704 -0.000081916 0.000094007 12 1 0.000242343 -0.001439849 0.000876848 13 6 -0.002742035 0.000434962 -0.002873491 14 6 -0.001545636 -0.006684852 -0.003136085 15 6 0.003036507 -0.000357411 0.003143364 16 6 0.001905656 0.000577728 0.001988082 17 6 0.000039901 0.002644306 -0.000975159 18 6 0.000400485 0.001100398 -0.003156277 19 6 -0.001229599 -0.001841206 -0.001739764 20 1 0.000813773 -0.001382197 -0.000223998 21 1 0.000108188 0.000132304 0.000065937 22 1 0.000037126 -0.000045685 -0.000054671 23 1 0.000077958 -0.000014527 -0.000044113 24 1 -0.000766549 -0.000075704 0.000871102 25 8 0.001366501 -0.002383868 0.001545013 26 1 -0.000107121 0.002018597 0.001108516 27 1 0.000481818 0.000480004 -0.001105529 28 1 0.000322278 0.001921493 -0.001119584 29 8 -0.003308609 -0.001190309 -0.005707612 30 1 0.001163873 0.000167154 0.004471752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006684852 RMS 0.001957289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013898853 RMS 0.002542537 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.00D-04 DEPred=-2.34D-03 R=-4.29D-02 Trust test=-4.29D-02 RLast= 1.34D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.00516 0.00656 0.01353 0.01609 Eigenvalues --- 0.01915 0.01964 0.02790 0.02819 0.02834 Eigenvalues --- 0.02837 0.02841 0.02847 0.02850 0.02856 Eigenvalues --- 0.02858 0.02860 0.02862 0.02864 0.02864 Eigenvalues --- 0.02866 0.02867 0.02884 0.05212 0.05497 Eigenvalues --- 0.05692 0.05912 0.07528 0.08031 0.15842 Eigenvalues --- 0.15991 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16040 Eigenvalues --- 0.16550 0.16827 0.17145 0.20156 0.21992 Eigenvalues --- 0.22000 0.22000 0.22008 0.23205 0.23464 Eigenvalues --- 0.23675 0.24884 0.25064 0.29410 0.30942 Eigenvalues --- 0.31039 0.31856 0.31933 0.33198 0.33225 Eigenvalues --- 0.33239 0.33253 0.33257 0.33275 0.33323 Eigenvalues --- 0.33325 0.33390 0.33448 0.43782 0.44259 Eigenvalues --- 0.50491 0.50503 0.50605 0.50689 0.56151 Eigenvalues --- 0.56261 0.56523 0.56653 0.56746 0.56881 Eigenvalues --- 0.56929 0.59297 0.59481 0.61911 RFO step: Lambda=-2.10386260D-03 EMin= 2.93702783D-03 Quartic linear search produced a step of -0.40029. Iteration 1 RMS(Cart)= 0.17077030 RMS(Int)= 0.00584574 Iteration 2 RMS(Cart)= 0.01168857 RMS(Int)= 0.00012427 Iteration 3 RMS(Cart)= 0.00005264 RMS(Int)= 0.00012309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83613 0.00469 0.00034 0.00938 0.00972 2.84585 R2 2.90341 0.00669 -0.00566 0.01563 0.00997 2.91338 R3 2.08528 -0.00040 -0.00124 0.00084 -0.00040 2.08488 R4 2.68800 -0.00112 0.00388 -0.00365 0.00023 2.68823 R5 2.65327 -0.00241 0.00018 -0.00459 -0.00443 2.64884 R6 2.64963 -0.00175 -0.00062 -0.00308 -0.00373 2.64590 R7 2.64198 -0.00200 -0.00044 -0.00331 -0.00375 2.63824 R8 2.05482 -0.00129 -0.00058 -0.00083 -0.00142 2.05340 R9 2.64787 -0.00396 -0.00036 -0.00546 -0.00579 2.64208 R10 2.05548 0.00002 -0.00081 0.00146 0.00065 2.05613 R11 2.64429 -0.00279 -0.00045 -0.00406 -0.00448 2.63980 R12 2.05515 0.00003 -0.00084 0.00152 0.00068 2.05582 R13 2.64405 -0.00334 0.00006 -0.00513 -0.00507 2.63898 R14 2.05508 0.00008 -0.00077 0.00155 0.00078 2.05586 R15 2.05710 -0.00036 -0.00083 0.00093 0.00010 2.05720 R16 2.83723 0.00355 -0.00096 0.00971 0.00875 2.84598 R17 2.72081 -0.00275 0.00090 -0.00539 -0.00449 2.71632 R18 2.08000 0.00018 -0.00017 0.00139 0.00122 2.08122 R19 2.65760 -0.00421 -0.00030 -0.00626 -0.00659 2.65101 R20 2.65136 -0.00184 -0.00083 -0.00294 -0.00380 2.64756 R21 2.64228 -0.00210 -0.00040 -0.00344 -0.00384 2.63844 R22 2.05557 -0.00053 -0.00067 0.00054 -0.00013 2.05544 R23 2.64655 -0.00351 0.00005 -0.00516 -0.00508 2.64147 R24 2.05544 -0.00002 -0.00086 0.00142 0.00055 2.05599 R25 2.64532 -0.00274 -0.00035 -0.00413 -0.00445 2.64087 R26 2.05489 0.00001 -0.00088 0.00153 0.00066 2.05554 R27 2.64276 -0.00338 0.00030 -0.00518 -0.00488 2.63788 R28 2.05501 0.00004 -0.00085 0.00155 0.00070 2.05572 R29 2.05684 -0.00023 -0.00063 0.00102 0.00038 2.05722 R30 1.84459 -0.00205 -0.00063 -0.00324 -0.00387 1.84072 R31 1.85405 -0.00440 -0.00150 -0.00502 -0.00653 1.84753 A1 1.90543 0.01390 0.01415 0.03998 0.05394 1.95937 A2 1.92347 -0.00328 -0.00584 0.00254 -0.00388 1.91959 A3 1.90551 -0.00301 -0.00333 -0.00366 -0.00679 1.89872 A4 1.86776 -0.00121 0.00120 0.00278 0.00334 1.87110 A5 1.90901 -0.00678 0.00083 -0.01862 -0.01789 1.89112 A6 1.95192 0.00082 -0.00660 -0.02145 -0.02817 1.92375 A7 2.07645 0.00344 0.00924 0.00181 0.01134 2.08778 A8 2.11720 -0.00192 -0.00573 -0.00030 -0.00573 2.11148 A9 2.08723 -0.00145 -0.00261 -0.00157 -0.00403 2.08320 A10 2.09500 0.00063 0.00175 0.00100 0.00266 2.09766 A11 2.07552 0.00009 0.00595 -0.00307 0.00289 2.07840 A12 2.11156 -0.00068 -0.00745 0.00250 -0.00494 2.10662 A13 2.09857 0.00025 -0.00030 0.00052 0.00020 2.09877 A14 2.09049 -0.00002 0.00005 0.00028 0.00034 2.09083 A15 2.09410 -0.00023 0.00024 -0.00079 -0.00054 2.09357 A16 2.09126 -0.00050 -0.00031 -0.00157 -0.00186 2.08940 A17 2.09547 0.00032 0.00019 0.00113 0.00130 2.09677 A18 2.09645 0.00017 0.00012 0.00042 0.00052 2.09696 A19 2.09481 0.00062 -0.00042 0.00168 0.00126 2.09607 A20 2.09684 -0.00018 0.00009 -0.00045 -0.00036 2.09649 A21 2.09146 -0.00043 0.00035 -0.00122 -0.00087 2.09058 A22 2.09943 0.00045 0.00185 0.00000 0.00174 2.10118 A23 2.08517 0.00066 -0.00093 0.00414 0.00320 2.08837 A24 2.09840 -0.00109 -0.00087 -0.00388 -0.00477 2.09363 A25 1.93064 0.01316 0.01121 0.03800 0.04907 1.97971 A26 1.81632 -0.00606 0.00184 -0.01438 -0.01244 1.80388 A27 1.87801 -0.00189 0.00094 0.00159 0.00213 1.88014 A28 1.96903 -0.00312 -0.00254 -0.00972 -0.01220 1.95682 A29 1.93356 -0.00312 -0.00537 -0.00002 -0.00595 1.92761 A30 1.93101 0.00120 -0.00549 -0.01506 -0.02068 1.91033 A31 2.08912 0.00099 0.00039 0.00254 0.00323 2.09235 A32 2.10656 -0.00009 0.00100 -0.00029 0.00100 2.10756 A33 2.08487 -0.00083 -0.00034 -0.00236 -0.00254 2.08233 A34 2.09730 0.00058 0.00027 0.00164 0.00183 2.09913 A35 2.07823 0.00015 0.00336 -0.00094 0.00245 2.08068 A36 2.10747 -0.00072 -0.00359 -0.00056 -0.00413 2.10334 A37 2.09675 0.00012 -0.00004 0.00032 0.00027 2.09702 A38 2.09206 -0.00008 -0.00031 0.00008 -0.00022 2.09184 A39 2.09437 -0.00004 0.00035 -0.00040 -0.00004 2.09433 A40 2.09193 -0.00043 -0.00002 -0.00134 -0.00134 2.09060 A41 2.09568 0.00019 -0.00009 0.00069 0.00058 2.09627 A42 2.09556 0.00024 0.00010 0.00066 0.00075 2.09631 A43 2.09651 0.00017 -0.00037 0.00057 0.00020 2.09671 A44 2.09492 0.00010 0.00052 0.00009 0.00062 2.09553 A45 2.09174 -0.00027 -0.00015 -0.00067 -0.00081 2.09093 A46 2.09896 0.00040 0.00049 0.00122 0.00160 2.10056 A47 2.08251 0.00069 0.00093 0.00293 0.00383 2.08634 A48 2.10128 -0.00106 -0.00131 -0.00372 -0.00506 2.09623 A49 1.87750 -0.00039 0.00009 -0.00171 -0.00162 1.87588 A50 1.82871 0.00016 -0.00190 0.00653 0.00463 1.83334 D1 1.58445 -0.00379 -0.15400 0.08258 -0.07145 1.51301 D2 -1.48400 -0.00485 -0.18719 0.08360 -0.10357 -1.58757 D3 -2.65208 0.00109 -0.14758 0.11116 -0.03636 -2.68844 D4 0.56266 0.00003 -0.18077 0.11218 -0.06848 0.49417 D5 -0.50172 -0.00204 -0.16157 0.08354 -0.07813 -0.57985 D6 2.71301 -0.00310 -0.19475 0.08456 -0.11025 2.60276 D7 1.11544 0.00163 -0.00483 0.01099 0.00648 1.12191 D8 -3.04846 0.00120 -0.00070 0.01077 0.01025 -3.03821 D9 -0.99885 -0.00122 -0.00565 -0.01270 -0.01826 -1.01711 D10 -0.96612 -0.00137 -0.00645 -0.01544 -0.02187 -0.98799 D11 1.15317 -0.00179 -0.00231 -0.01566 -0.01811 1.13507 D12 -3.08041 -0.00422 -0.00726 -0.03913 -0.04661 -3.12702 D13 -3.08374 0.00225 0.00031 0.01939 0.01975 -3.06399 D14 -0.96445 0.00183 0.00444 0.01917 0.02351 -0.94093 D15 1.08515 -0.00060 -0.00050 -0.00430 -0.00499 1.08016 D16 2.98165 0.00474 -0.03106 0.02084 -0.01031 2.97134 D17 0.89769 -0.00632 -0.04681 -0.01449 -0.06107 0.83662 D18 -1.16819 -0.00095 -0.04478 0.00729 -0.03762 -1.20581 D19 -3.07545 -0.00034 -0.02276 0.00753 -0.01508 -3.09053 D20 0.11624 -0.00109 -0.02955 -0.00213 -0.03153 0.08471 D21 -0.00572 0.00067 0.00987 0.00658 0.01643 0.01071 D22 -3.09721 -0.00007 0.00307 -0.00308 -0.00002 -3.09723 D23 3.06391 0.00093 0.02641 -0.00317 0.02346 3.08737 D24 -0.05710 -0.00001 0.02273 -0.01777 0.00510 -0.05200 D25 -0.00409 -0.00033 -0.00691 -0.00228 -0.00922 -0.01331 D26 -3.12511 -0.00127 -0.01059 -0.01688 -0.02757 3.13050 D27 0.00974 -0.00038 -0.00640 -0.00307 -0.00944 0.00030 D28 -3.12481 -0.00045 -0.00502 -0.00518 -0.01020 -3.13501 D29 3.10018 0.00040 0.00080 0.00662 0.00751 3.10769 D30 -0.03438 0.00033 0.00218 0.00452 0.00675 -0.02763 D31 -0.00392 -0.00024 -0.00014 -0.00474 -0.00489 -0.00881 D32 -3.14151 0.00012 0.00059 0.00192 0.00250 -3.13901 D33 3.13062 -0.00017 -0.00152 -0.00263 -0.00412 3.12650 D34 -0.00697 0.00019 -0.00079 0.00404 0.00326 -0.00371 D35 -0.00590 0.00058 0.00312 0.00903 0.01212 0.00622 D36 -3.13464 0.00045 0.00110 0.00802 0.00912 -3.12553 D37 3.13169 0.00022 0.00239 0.00236 0.00473 3.13643 D38 0.00295 0.00009 0.00037 0.00135 0.00173 0.00468 D39 0.00992 -0.00029 0.00045 -0.00552 -0.00503 0.00488 D40 3.13078 0.00068 0.00416 0.00928 0.01347 -3.13894 D41 3.13870 -0.00016 0.00247 -0.00451 -0.00204 3.13667 D42 -0.02362 0.00081 0.00617 0.01029 0.01647 -0.00715 D43 1.50260 -0.00328 -0.10134 0.00784 -0.09355 1.40905 D44 -1.56059 -0.00430 -0.13433 0.00954 -0.12486 -1.68545 D45 -0.52382 -0.00233 -0.10945 0.00712 -0.10228 -0.62609 D46 2.69618 -0.00335 -0.14244 0.00882 -0.13358 2.56259 D47 -2.69954 0.00085 -0.09642 0.03434 -0.06206 -2.76160 D48 0.52045 -0.00017 -0.12941 0.03604 -0.09337 0.42708 D49 -3.03903 -0.00571 0.05835 -0.09198 -0.03352 -3.07255 D50 -0.94550 0.00471 0.07174 -0.06030 0.01134 -0.93416 D51 1.23162 -0.00082 0.05879 -0.07927 -0.02048 1.21114 D52 -3.06915 -0.00056 -0.02562 0.00570 -0.01995 -3.08910 D53 0.09334 -0.00111 -0.02840 -0.00239 -0.03082 0.06252 D54 -0.00497 0.00049 0.00696 0.00411 0.01106 0.00609 D55 -3.12567 -0.00007 0.00418 -0.00398 0.00019 -3.12548 D56 3.05977 0.00097 0.02804 -0.00049 0.02752 3.08729 D57 -0.05040 0.00002 0.02370 -0.01617 0.00746 -0.04294 D58 -0.00361 -0.00013 -0.00487 0.00099 -0.00387 -0.00748 D59 -3.11378 -0.00108 -0.00921 -0.01469 -0.02393 -3.13770 D60 0.00767 -0.00035 -0.00441 -0.00359 -0.00801 -0.00034 D61 -3.13671 -0.00026 -0.00318 -0.00192 -0.00511 3.14137 D62 3.12801 0.00022 -0.00153 0.00463 0.00308 3.13109 D63 -0.01636 0.00031 -0.00030 0.00630 0.00599 -0.01037 D64 -0.00177 -0.00013 -0.00027 -0.00203 -0.00230 -0.00406 D65 3.13697 0.00021 0.00157 0.00356 0.00512 -3.14110 D66 -3.14057 -0.00022 -0.00150 -0.00370 -0.00521 3.13740 D67 -0.00184 0.00012 0.00034 0.00189 0.00221 0.00037 D68 -0.00682 0.00049 0.00237 0.00714 0.00949 0.00268 D69 3.14123 0.00039 0.00071 0.00751 0.00819 -3.13377 D70 3.13764 0.00015 0.00053 0.00155 0.00208 3.13971 D71 0.00250 0.00005 -0.00113 0.00192 0.00078 0.00327 D72 0.00952 -0.00035 0.00023 -0.00661 -0.00639 0.00313 D73 3.11935 0.00063 0.00464 0.00936 0.01395 3.13329 D74 -3.13852 -0.00025 0.00189 -0.00698 -0.00508 3.13959 D75 -0.02869 0.00073 0.00631 0.00899 0.01525 -0.01344 Item Value Threshold Converged? Maximum Force 0.013899 0.000450 NO RMS Force 0.002543 0.000300 NO Maximum Displacement 0.659138 0.001800 NO RMS Displacement 0.176024 0.001200 NO Predicted change in Energy=-3.527805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074068 -0.023320 0.002775 2 6 0 0.160726 0.020667 1.505593 3 6 0 1.181529 0.759604 2.119359 4 6 0 1.309871 0.759228 3.509541 5 6 0 0.421894 0.021986 4.298671 6 6 0 -0.602846 -0.707372 3.690936 7 6 0 -0.734298 -0.705442 2.300649 8 1 0 -1.535220 -1.272640 1.829568 9 1 0 -1.306588 -1.271285 4.299466 10 1 0 0.522149 0.024946 5.381932 11 1 0 2.100805 1.339996 3.979645 12 1 0 1.847899 1.354707 1.500866 13 6 0 0.947814 -1.141266 -0.600213 14 6 0 0.505511 -2.525688 -0.205410 15 6 0 -0.564777 -3.135515 -0.876675 16 6 0 -1.022120 -4.392499 -0.476410 17 6 0 -0.415171 -5.051509 0.596518 18 6 0 0.654773 -4.450264 1.264874 19 6 0 1.114199 -3.194314 0.864789 20 1 0 1.942683 -2.722962 1.390680 21 1 0 1.135243 -4.962222 2.095799 22 1 0 -0.771739 -6.030976 0.907476 23 1 0 -1.852814 -4.859095 -1.001709 24 1 0 -1.026362 -2.621724 -1.716931 25 8 0 0.837793 -0.921244 -2.016422 26 1 0 1.321127 -1.639686 -2.462554 27 1 0 1.986829 -0.963724 -0.281055 28 1 0 -0.966084 -0.217827 -0.309401 29 8 0 0.518978 1.223266 -0.518503 30 1 0 0.592342 1.083202 -1.483302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505958 0.000000 3 C 2.513835 1.401704 0.000000 4 C 3.799606 2.425245 1.396094 0.000000 5 C 4.310193 2.805262 2.422917 1.398126 0.000000 6 C 3.811649 2.426686 2.793898 2.417087 1.396925 7 C 2.529620 1.400149 2.418599 2.790217 2.420335 8 H 2.736382 2.157275 3.405102 3.878833 3.406291 9 H 4.682433 3.409967 3.881765 3.404824 2.158750 10 H 5.398004 3.893154 3.408650 2.159983 1.087895 11 H 4.667096 3.409614 2.154666 1.088056 2.158164 12 H 2.699947 2.150869 1.086614 2.163064 3.411356 13 C 1.541696 2.530615 3.326259 4.542361 5.062491 14 C 2.547809 3.087123 4.081016 5.023796 5.175363 15 C 3.296561 4.020328 5.215147 6.158103 6.142275 16 C 4.530008 4.980311 6.175618 6.918547 6.661401 17 C 5.086705 5.185078 6.215909 6.725038 6.336163 18 C 4.639821 4.504581 5.305690 5.710210 5.409176 19 C 3.446758 3.414065 4.148728 4.760619 4.755567 20 H 3.564557 3.273541 3.638488 4.125005 4.278311 21 H 5.468053 5.111478 5.722062 5.896114 5.495803 22 H 6.133987 6.152203 7.169092 7.563776 7.040121 23 H 5.301564 5.844056 7.107608 7.868896 7.556010 24 H 3.304548 4.333136 5.570034 6.648672 6.728604 25 O 2.338096 3.708127 4.477509 5.795094 6.398676 26 H 3.200881 4.455277 5.173974 6.435902 7.020252 27 H 2.150249 2.737844 3.062737 4.218466 4.939083 28 H 1.103269 2.149601 3.386220 4.551805 4.818539 29 O 1.422552 2.381503 2.759034 4.131099 4.965648 30 H 1.923908 3.201370 3.664836 5.054532 5.881024 6 7 8 9 10 6 C 0.000000 7 C 1.396488 0.000000 8 H 2.157206 1.088626 0.000000 9 H 1.087915 2.154753 2.480457 0.000000 10 H 2.159022 3.406821 4.305321 2.489222 0.000000 11 H 3.403645 3.878228 4.966827 4.304812 2.487554 12 H 3.880042 3.398766 4.296102 4.967774 4.311445 13 C 4.583314 3.381486 3.476572 5.395005 6.109607 14 C 4.440296 3.336278 3.142586 5.015090 6.142019 15 C 5.173045 4.003671 3.425758 5.551402 7.095075 16 C 5.578774 4.624856 3.913353 5.712433 7.497918 17 C 5.336868 4.679124 4.129743 5.366241 7.039116 18 C 4.634287 4.126262 3.900288 4.812649 6.082373 19 C 4.137659 3.416595 3.412192 4.621174 5.578417 20 H 3.979132 3.473421 3.793661 4.596320 5.049654 21 H 4.865096 4.653743 4.562376 4.943855 6.003865 22 H 6.009736 5.504874 4.906620 5.869098 7.639966 23 H 6.389064 5.423051 4.580356 6.424423 8.381240 24 H 5.752315 4.460761 3.828397 6.172458 7.732827 25 O 5.890255 4.599472 4.532804 6.679171 7.465290 26 H 6.514316 5.271213 5.168729 7.263987 8.058866 27 H 4.748563 3.759846 4.117644 5.649988 5.932300 28 H 4.046515 2.665306 2.451884 4.739975 5.887703 29 O 4.765000 3.638439 3.995337 5.724360 6.020890 30 H 5.604227 4.390616 4.588204 6.526097 6.946674 11 12 13 14 15 11 H 0.000000 12 H 2.491691 0.000000 13 C 5.334899 3.384459 0.000000 14 C 5.916347 4.446442 1.506030 0.000000 15 C 7.121754 5.624571 2.518212 1.402856 0.000000 16 C 7.903834 6.721384 3.803483 2.427361 1.396203 17 C 7.656828 6.854117 4.310440 2.805443 2.421510 18 C 6.556531 5.931014 3.809710 2.426521 2.793223 19 C 5.588890 4.651505 2.527632 1.401031 2.419735 20 H 4.820308 4.080258 2.730418 2.156822 3.405650 21 H 6.648244 6.384780 4.680098 3.410106 3.881048 22 H 8.486516 7.858939 5.398078 3.893189 3.407303 23 H 8.881088 7.653071 4.671934 3.411829 2.155319 24 H 7.610872 5.867503 2.708539 2.154195 1.087692 25 O 6.531556 4.309475 1.437415 2.442216 2.858186 26 H 7.140611 4.995255 1.963695 2.558306 2.882560 27 H 4.844965 2.927399 1.101334 2.154010 3.403254 28 H 5.498048 3.697084 2.144835 2.739093 2.999292 29 O 4.769605 2.420983 2.404493 3.762030 4.505751 30 H 5.673199 3.248907 2.419600 3.829443 4.416390 16 17 18 19 20 16 C 0.000000 17 C 1.397804 0.000000 18 C 2.418135 1.397488 0.000000 19 C 2.792548 2.420767 1.395905 0.000000 20 H 3.881164 3.407682 2.158266 1.088632 0.000000 21 H 3.405153 2.158611 1.087838 2.154374 2.482627 22 H 2.159268 1.087746 2.159008 3.406645 4.306335 23 H 1.087981 2.158280 3.404781 3.880525 4.969143 24 H 2.162072 3.410199 3.880842 3.402226 4.299154 25 O 4.228537 5.045439 4.822280 3.680302 4.009403 26 H 4.124749 4.900325 4.715622 3.678437 4.050584 27 H 4.566009 4.821797 4.039831 2.655179 2.427255 28 H 4.178388 4.948603 4.797816 3.816514 4.198440 29 O 5.823537 6.441173 5.948766 4.667205 4.609190 30 H 5.796863 6.555563 6.178642 4.907444 4.956821 21 22 23 24 25 21 H 0.000000 22 H 2.488157 0.000000 23 H 4.305076 2.487371 0.000000 24 H 4.968640 4.309912 2.490060 0.000000 25 O 5.773071 6.103206 4.876031 2.540945 0.000000 26 H 5.643792 5.917822 4.751059 2.651614 0.974066 27 H 4.728914 5.890615 5.516894 3.726932 2.081727 28 H 5.719253 5.942328 4.775663 2.786305 2.581218 29 O 6.743488 7.504891 6.546298 4.313729 2.635209 30 H 7.046408 7.628110 6.443727 4.049847 2.088604 26 27 28 29 30 26 H 0.000000 27 H 2.378869 0.000000 28 H 3.448055 3.045794 0.000000 29 O 3.552361 2.644597 2.079876 0.000000 30 H 2.983987 2.753161 2.345082 0.977669 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.587761 1.482893 0.521145 2 6 0 1.505359 0.297998 0.373006 3 6 0 2.586340 0.365827 -0.516743 4 6 0 3.408277 -0.746198 -0.708832 5 6 0 3.158843 -1.934564 -0.015776 6 6 0 2.088563 -2.002497 0.879368 7 6 0 1.267419 -0.889975 1.074806 8 1 0 0.435474 -0.944648 1.774796 9 1 0 1.897493 -2.919124 1.433305 10 1 0 3.801964 -2.799213 -0.165081 11 1 0 4.249299 -0.684581 -1.396400 12 1 0 2.791957 1.302549 -1.027630 13 6 0 -0.549717 1.474494 -0.519480 14 6 0 -1.491561 0.309151 -0.367720 15 6 0 -2.508296 0.353350 0.597836 16 6 0 -3.346340 -0.747006 0.788311 17 6 0 -3.177143 -1.900255 0.016790 18 6 0 -2.169046 -1.946965 -0.949921 19 6 0 -1.331463 -0.847027 -1.142644 20 1 0 -0.541356 -0.886744 -1.890489 21 1 0 -2.037959 -2.839442 -1.557944 22 1 0 -3.830732 -2.756943 0.165450 23 1 0 -4.132559 -0.705424 1.539200 24 1 0 -2.640900 1.257253 1.188132 25 8 0 -1.207634 2.733926 -0.302366 26 1 0 -1.982607 2.764610 -0.891671 27 1 0 -0.088970 1.468993 -1.519789 28 1 0 0.117263 1.473006 1.519012 29 8 0 1.345701 2.673997 0.346645 30 1 0 0.683112 3.390963 0.293995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7494600 0.4457968 0.3172244 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1055.5725113059 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.007463 0.024720 0.009274 Ang= -3.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.001678 -0.013969 -0.000034 Ang= -1.61 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.018203568 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1263710464 words. Actual scratch disk usage= 1248530688 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1047581761D+00 E2= -0.2893553980D+00 alpha-beta T2 = 0.5389383054D+00 E2= -0.1564997414D+01 beta-beta T2 = 0.1047581761D+00 E2= -0.2893553980D+00 ANorm= 0.1322291442D+01 E2 = -0.2143708211D+01 EUMP2 = -0.69016191177893D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-03 Max=5.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.36D-04 Max=5.14D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.79D-05 Max=3.27D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.04D-05 Max=9.93D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.18D-05 Max=5.56D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.78D-06 Max=1.98D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.36D-06 Max=4.32D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.01D-07 Max=1.36D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-07 Max=3.87D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.38D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=4.28D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.51D-09 Max=1.63D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.80D-09 Max=7.29D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.61D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.25D-10 Max=9.47D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.56D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.47D-11 Max=5.57D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000161272 -0.000856912 -0.000344312 2 6 0.002203067 0.000110555 -0.000544109 3 6 -0.000000541 -0.000439770 0.000065798 4 6 -0.000860619 -0.000353176 0.000102330 5 6 0.000411849 0.000226953 -0.000290238 6 6 -0.000045902 0.000365067 -0.000470990 7 6 0.000461999 -0.000931658 -0.000774121 8 1 -0.000051027 -0.000140553 -0.000115379 9 1 0.000198622 0.000012179 -0.000160656 10 1 -0.000068916 -0.000027157 -0.000245513 11 1 -0.000152351 -0.000063249 -0.000163944 12 1 0.000047067 -0.000643376 0.000076482 13 6 -0.000515594 0.000175541 0.000720276 14 6 -0.001285639 0.000524365 0.000222571 15 6 0.000149269 0.000495325 0.000753660 16 6 0.000498965 -0.000064808 0.000281388 17 6 -0.000085958 0.000268858 -0.000232843 18 6 0.000161241 0.000103946 -0.000349393 19 6 -0.000687624 0.000933665 0.000147335 20 1 0.000082810 0.000043806 0.000070000 21 1 -0.000156129 0.000182488 -0.000121986 22 1 0.000110554 0.000223176 -0.000077816 23 1 0.000203105 0.000139037 0.000024447 24 1 -0.000082444 0.000013367 0.000284237 25 8 -0.000981327 -0.001395420 -0.001387885 26 1 0.000388942 0.000624264 0.000089127 27 1 -0.000351728 0.000374647 0.001442636 28 1 0.000093258 -0.001197219 0.000268375 29 8 -0.000525559 0.001785338 -0.000616509 30 1 0.000679336 -0.000489278 0.001347032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203067 RMS 0.000592802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004742696 RMS 0.000941248 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 DE= -1.75D-03 DEPred=-3.53D-03 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.05D+00 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00394 0.00568 0.01345 0.01581 Eigenvalues --- 0.01904 0.01932 0.02802 0.02821 0.02832 Eigenvalues --- 0.02836 0.02839 0.02840 0.02848 0.02853 Eigenvalues --- 0.02856 0.02860 0.02862 0.02863 0.02864 Eigenvalues --- 0.02866 0.02867 0.02868 0.04858 0.05280 Eigenvalues --- 0.05565 0.06080 0.07938 0.08421 0.15838 Eigenvalues --- 0.15981 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16041 Eigenvalues --- 0.16720 0.17196 0.17631 0.20143 0.21993 Eigenvalues --- 0.21996 0.22000 0.22007 0.22775 0.23481 Eigenvalues --- 0.23492 0.24949 0.25875 0.30024 0.30976 Eigenvalues --- 0.31854 0.31921 0.32964 0.33214 0.33235 Eigenvalues --- 0.33253 0.33257 0.33274 0.33308 0.33325 Eigenvalues --- 0.33380 0.33407 0.34622 0.44082 0.44664 Eigenvalues --- 0.50461 0.50474 0.50597 0.50718 0.56145 Eigenvalues --- 0.56244 0.56522 0.56648 0.56745 0.56878 Eigenvalues --- 0.56903 0.59037 0.59445 0.61566 RFO step: Lambda=-7.44124669D-04 EMin= 2.23763168D-03 Quartic linear search produced a step of -0.08377. Iteration 1 RMS(Cart)= 0.10196558 RMS(Int)= 0.00098446 Iteration 2 RMS(Cart)= 0.00249968 RMS(Int)= 0.00002173 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00002172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84585 -0.00245 -0.00074 -0.00379 -0.00453 2.84131 R2 2.91338 -0.00409 -0.00202 -0.00396 -0.00598 2.90741 R3 2.08488 0.00005 -0.00023 0.00027 0.00004 2.08492 R4 2.68823 0.00092 0.00079 -0.00064 0.00016 2.68839 R5 2.64884 -0.00107 0.00041 -0.00136 -0.00096 2.64788 R6 2.64590 -0.00079 0.00018 -0.00060 -0.00042 2.64548 R7 2.63824 -0.00046 0.00022 -0.00036 -0.00014 2.63810 R8 2.05340 -0.00037 0.00000 -0.00148 -0.00148 2.05192 R9 2.64208 -0.00070 0.00041 -0.00124 -0.00083 2.64125 R10 2.05613 -0.00022 -0.00022 -0.00039 -0.00061 2.05551 R11 2.63980 -0.00027 0.00028 -0.00035 -0.00007 2.63973 R12 2.05582 -0.00025 -0.00023 -0.00045 -0.00069 2.05514 R13 2.63898 -0.00081 0.00044 -0.00136 -0.00092 2.63806 R14 2.05586 -0.00022 -0.00023 -0.00040 -0.00063 2.05524 R15 2.05720 0.00016 -0.00018 0.00022 0.00004 2.05724 R16 2.84598 -0.00205 -0.00093 -0.00355 -0.00448 2.84150 R17 2.71632 0.00121 0.00056 0.00110 0.00166 2.71798 R18 2.08122 0.00015 -0.00014 0.00027 0.00013 2.08135 R19 2.65101 -0.00121 0.00049 -0.00191 -0.00143 2.64958 R20 2.64756 -0.00095 0.00014 -0.00085 -0.00071 2.64686 R21 2.63844 -0.00051 0.00024 -0.00048 -0.00024 2.63820 R22 2.05544 -0.00018 -0.00013 -0.00067 -0.00080 2.05464 R23 2.64147 -0.00057 0.00044 -0.00107 -0.00063 2.64084 R24 2.05599 -0.00023 -0.00023 -0.00041 -0.00064 2.05534 R25 2.64087 -0.00036 0.00030 -0.00040 -0.00010 2.64077 R26 2.05554 -0.00026 -0.00024 -0.00048 -0.00072 2.05482 R27 2.63788 -0.00064 0.00047 -0.00126 -0.00079 2.63709 R28 2.05572 -0.00025 -0.00024 -0.00045 -0.00069 2.05503 R29 2.05722 0.00012 -0.00016 0.00011 -0.00005 2.05717 R30 1.84072 -0.00031 0.00019 -0.00015 0.00004 1.84076 R31 1.84753 -0.00121 0.00023 -0.00155 -0.00132 1.84621 A1 1.95937 -0.00474 -0.00156 -0.01258 -0.01417 1.94521 A2 1.91959 0.00111 -0.00090 -0.00025 -0.00125 1.91834 A3 1.89872 0.00114 -0.00013 0.00508 0.00497 1.90369 A4 1.87110 0.00013 -0.00003 -0.00503 -0.00511 1.86599 A5 1.89112 0.00263 0.00167 0.00508 0.00678 1.89789 A6 1.92375 -0.00027 0.00098 0.00794 0.00893 1.93268 A7 2.08778 0.00197 0.00098 0.00459 0.00558 2.09336 A8 2.11148 -0.00272 -0.00072 -0.00748 -0.00818 2.10330 A9 2.08320 0.00074 -0.00021 0.00224 0.00202 2.08523 A10 2.09766 -0.00049 0.00014 -0.00182 -0.00169 2.09597 A11 2.07840 0.00013 0.00100 -0.00182 -0.00081 2.07760 A12 2.10662 0.00036 -0.00114 0.00370 0.00256 2.10918 A13 2.09877 0.00012 -0.00008 0.00080 0.00071 2.09948 A14 2.09083 -0.00014 -0.00002 -0.00066 -0.00068 2.09015 A15 2.09357 0.00003 0.00010 -0.00011 -0.00002 2.09355 A16 2.08940 0.00001 0.00009 -0.00016 -0.00007 2.08933 A17 2.09677 0.00005 -0.00007 0.00036 0.00029 2.09706 A18 2.09696 -0.00006 -0.00002 -0.00019 -0.00021 2.09675 A19 2.09607 -0.00005 -0.00019 0.00046 0.00026 2.09633 A20 2.09649 0.00006 0.00005 0.00018 0.00023 2.09672 A21 2.09058 -0.00001 0.00015 -0.00062 -0.00048 2.09011 A22 2.10118 -0.00033 0.00024 -0.00141 -0.00118 2.10000 A23 2.08837 0.00012 -0.00046 0.00110 0.00064 2.08902 A24 2.09363 0.00021 0.00022 0.00031 0.00053 2.09417 A25 1.97971 -0.00386 -0.00176 -0.00959 -0.01139 1.96832 A26 1.80388 0.00236 0.00143 0.00415 0.00560 1.80948 A27 1.88014 -0.00009 0.00002 -0.00741 -0.00745 1.87269 A28 1.95682 0.00067 0.00049 0.00378 0.00427 1.96109 A29 1.92761 0.00096 -0.00063 -0.00069 -0.00143 1.92618 A30 1.91033 0.00004 0.00058 0.01023 0.01082 1.92115 A31 2.09235 0.00083 -0.00019 0.00292 0.00275 2.09510 A32 2.10756 -0.00146 0.00013 -0.00500 -0.00486 2.10270 A33 2.08233 0.00062 0.00014 0.00144 0.00158 2.08390 A34 2.09913 -0.00031 -0.00010 -0.00091 -0.00102 2.09810 A35 2.08068 0.00016 0.00050 -0.00054 -0.00004 2.08064 A36 2.10334 0.00015 -0.00041 0.00146 0.00106 2.10440 A37 2.09702 0.00002 -0.00003 0.00025 0.00022 2.09723 A38 2.09184 -0.00010 -0.00005 -0.00044 -0.00049 2.09135 A39 2.09433 0.00007 0.00008 0.00019 0.00027 2.09460 A40 2.09060 0.00000 0.00011 -0.00003 0.00008 2.09068 A41 2.09627 0.00002 -0.00007 0.00009 0.00002 2.09629 A42 2.09631 -0.00001 -0.00004 -0.00006 -0.00010 2.09621 A43 2.09671 -0.00011 -0.00009 0.00010 0.00000 2.09671 A44 2.09553 0.00008 0.00006 0.00016 0.00022 2.09576 A45 2.09093 0.00002 0.00004 -0.00025 -0.00021 2.09071 A46 2.10056 -0.00022 -0.00003 -0.00079 -0.00083 2.09973 A47 2.08634 0.00013 -0.00013 0.00062 0.00050 2.08684 A48 2.09623 0.00010 0.00015 0.00022 0.00037 2.09660 A49 1.87588 0.00014 0.00015 0.00054 0.00069 1.87658 A50 1.83334 -0.00076 -0.00079 -0.00451 -0.00530 1.82804 D1 1.51301 0.00092 -0.02624 0.04566 0.01941 1.53242 D2 -1.58757 0.00128 -0.03050 0.06410 0.03359 -1.55398 D3 -2.68844 -0.00123 -0.02784 0.03104 0.00321 -2.68523 D4 0.49417 -0.00087 -0.03209 0.04948 0.01738 0.51155 D5 -0.57985 -0.00016 -0.02727 0.04382 0.01657 -0.56328 D6 2.60276 0.00020 -0.03152 0.06226 0.03074 2.63351 D7 1.12191 -0.00145 -0.00155 -0.08276 -0.08426 1.03765 D8 -3.03821 -0.00119 -0.00101 -0.08067 -0.08164 -3.11985 D9 -1.01711 -0.00007 0.00035 -0.07027 -0.06993 -1.08704 D10 -0.98799 -0.00004 0.00048 -0.07150 -0.07102 -1.05902 D11 1.13507 0.00021 0.00103 -0.06942 -0.06841 1.06666 D12 -3.12702 0.00134 0.00238 -0.05901 -0.05669 3.09947 D13 -3.06399 -0.00121 -0.00159 -0.08086 -0.08242 3.13677 D14 -0.94093 -0.00096 -0.00104 -0.07877 -0.07980 -1.02074 D15 1.08016 0.00016 0.00031 -0.06837 -0.06809 1.01208 D16 2.97134 -0.00236 -0.00564 -0.01284 -0.01848 2.95286 D17 0.83662 0.00111 -0.00468 -0.00371 -0.00839 0.82823 D18 -1.20581 -0.00043 -0.00622 -0.00507 -0.01129 -1.21710 D19 -3.09053 0.00005 -0.00350 0.00774 0.00432 -3.08622 D20 0.08471 -0.00003 -0.00354 0.00562 0.00214 0.08685 D21 0.01071 -0.00039 0.00069 -0.01064 -0.00996 0.00075 D22 -3.09723 -0.00046 0.00064 -0.01276 -0.01213 -3.10936 D23 3.08737 0.00001 0.00356 -0.00793 -0.00429 3.08308 D24 -0.05200 -0.00008 0.00433 -0.01345 -0.00906 -0.06106 D25 -0.01331 0.00034 -0.00067 0.01041 0.00974 -0.00358 D26 3.13050 0.00025 0.00009 0.00489 0.00497 3.13547 D27 0.00030 0.00020 -0.00055 0.00553 0.00499 0.00530 D28 -3.13501 0.00009 -0.00020 0.00223 0.00203 -3.13298 D29 3.10769 0.00027 -0.00046 0.00758 0.00714 3.11483 D30 -0.02763 0.00016 -0.00011 0.00427 0.00418 -0.02345 D31 -0.00881 0.00004 0.00038 -0.00007 0.00031 -0.00850 D32 -3.13901 -0.00006 -0.00009 -0.00108 -0.00117 -3.14019 D33 3.12650 0.00015 0.00003 0.00324 0.00327 3.12977 D34 -0.00371 0.00005 -0.00044 0.00223 0.00179 -0.00192 D35 0.00622 -0.00008 -0.00036 -0.00019 -0.00055 0.00567 D36 -3.12553 -0.00015 -0.00053 -0.00222 -0.00274 -3.12827 D37 3.13643 0.00002 0.00010 0.00083 0.00093 3.13736 D38 0.00468 -0.00005 -0.00007 -0.00120 -0.00126 0.00342 D39 0.00488 -0.00012 0.00052 -0.00505 -0.00452 0.00036 D40 -3.13894 -0.00003 -0.00026 0.00048 0.00026 -3.13868 D41 3.13667 -0.00004 0.00069 -0.00303 -0.00234 3.13433 D42 -0.00715 0.00005 -0.00009 0.00251 0.00244 -0.00471 D43 1.40905 0.00089 -0.01337 0.01702 0.00365 1.41270 D44 -1.68545 0.00115 -0.01765 0.03305 0.01539 -1.67006 D45 -0.62609 0.00000 -0.01434 0.01555 0.00123 -0.62487 D46 2.56259 0.00026 -0.01862 0.03158 0.01296 2.57556 D47 -2.76160 -0.00121 -0.01498 0.00026 -0.01472 -2.77632 D48 0.42708 -0.00094 -0.01926 0.01629 -0.00298 0.42411 D49 -3.07255 0.00091 0.01502 -0.05378 -0.03875 -3.11130 D50 -0.93416 -0.00190 0.01406 -0.06069 -0.04664 -0.98080 D51 1.21114 -0.00019 0.01402 -0.05170 -0.03768 1.17346 D52 -3.08910 -0.00002 -0.00369 0.00766 0.00399 -3.08511 D53 0.06252 0.00004 -0.00336 0.00735 0.00401 0.06653 D54 0.00609 -0.00034 0.00053 -0.00832 -0.00780 -0.00171 D55 -3.12548 -0.00028 0.00086 -0.00862 -0.00778 -3.13326 D56 3.08729 0.00005 0.00356 -0.00731 -0.00373 3.08356 D57 -0.04294 -0.00008 0.00433 -0.01289 -0.00855 -0.05148 D58 -0.00748 0.00031 -0.00070 0.00859 0.00790 0.00042 D59 -3.13770 0.00018 0.00008 0.00301 0.00308 -3.13462 D60 -0.00034 0.00017 -0.00025 0.00403 0.00378 0.00344 D61 3.14137 0.00013 -0.00024 0.00263 0.00239 -3.13943 D62 3.13109 0.00011 -0.00058 0.00433 0.00376 3.13485 D63 -0.01037 0.00007 -0.00056 0.00292 0.00236 -0.00801 D64 -0.00406 0.00004 0.00014 0.00008 0.00021 -0.00385 D65 -3.14110 -0.00003 -0.00010 -0.00069 -0.00080 3.14129 D66 3.13740 0.00008 0.00012 0.00149 0.00161 3.13901 D67 0.00037 0.00001 -0.00012 0.00071 0.00060 0.00097 D68 0.00268 -0.00007 -0.00030 0.00018 -0.00012 0.00256 D69 -3.13377 -0.00012 -0.00054 -0.00149 -0.00202 -3.13579 D70 3.13971 0.00000 -0.00006 0.00096 0.00089 3.14061 D71 0.00327 -0.00005 -0.00030 -0.00072 -0.00102 0.00226 D72 0.00313 -0.00011 0.00058 -0.00457 -0.00398 -0.00085 D73 3.13329 0.00002 -0.00020 0.00105 0.00086 3.13415 D74 3.13959 -0.00006 0.00082 -0.00290 -0.00208 3.13751 D75 -0.01344 0.00007 0.00004 0.00272 0.00276 -0.01067 Item Value Threshold Converged? Maximum Force 0.004743 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.363624 0.001800 NO RMS Displacement 0.102376 0.001200 NO Predicted change in Energy=-4.121510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095797 0.014676 -0.043297 2 6 0 0.164497 0.003881 1.458652 3 6 0 1.184404 0.703570 2.117119 4 6 0 1.290579 0.641773 3.507726 5 6 0 0.385950 -0.121984 4.250593 6 6 0 -0.633915 -0.817177 3.596469 7 6 0 -0.744335 -0.754345 2.206261 8 1 0 -1.541574 -1.294742 1.698785 9 1 0 -1.349084 -1.403560 4.168769 10 1 0 0.469958 -0.167476 5.333919 11 1 0 2.079521 1.193534 4.013975 12 1 0 1.866936 1.313655 1.533189 13 6 0 0.944039 -1.114583 -0.653497 14 6 0 0.507977 -2.480291 -0.199974 15 6 0 -0.589190 -3.105206 -0.809555 16 6 0 -1.039013 -4.343138 -0.346726 17 6 0 -0.400419 -4.964556 0.729824 18 6 0 0.693739 -4.345001 1.339574 19 6 0 1.145778 -3.108312 0.877357 20 1 0 1.993798 -2.622526 1.356872 21 1 0 1.197575 -4.826869 2.174173 22 1 0 -0.751682 -5.928615 1.089775 23 1 0 -1.889436 -4.823202 -0.825559 24 1 0 -1.077122 -2.618680 -1.650605 25 8 0 0.784254 -0.931851 -2.071159 26 1 0 1.281203 -1.641680 -2.516169 27 1 0 1.990768 -0.930800 -0.364244 28 1 0 -0.943959 -0.150823 -0.373101 29 8 0 0.583478 1.262425 -0.522024 30 1 0 0.677693 1.138931 -1.486569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503558 0.000000 3 C 2.515361 1.401198 0.000000 4 C 3.798753 2.423566 1.396023 0.000000 5 C 4.305851 2.803536 2.422969 1.397687 0.000000 6 C 3.804255 2.425255 2.794178 2.416627 1.396887 7 C 2.521454 1.399929 2.419400 2.789952 2.420065 8 H 2.725878 2.157490 3.405762 3.878589 3.406234 9 H 4.673390 3.408306 3.881730 3.404142 2.158581 10 H 5.393295 3.891062 3.408366 2.159464 1.087531 11 H 4.667582 3.407678 2.153917 1.087730 2.157489 12 H 2.703625 2.149270 1.085830 2.163888 3.411548 13 C 1.538533 2.513925 3.322615 4.529973 5.034561 14 C 2.533634 3.006681 3.995429 4.909867 5.038258 15 C 3.284817 3.921636 5.120336 6.017666 5.954461 16 C 4.513358 4.858435 6.040147 6.718120 6.401874 17 C 5.063270 5.053285 6.046810 6.481292 6.038600 18 C 4.612662 4.382585 5.131608 5.470376 5.138349 19 C 3.420982 3.314598 4.008609 4.582897 4.568830 20 H 3.538039 3.202298 3.506567 3.971944 4.148675 21 H 5.437982 4.991529 5.530749 5.629659 5.206361 22 H 6.109402 6.014147 6.984966 7.292964 6.708348 23 H 5.287547 5.721625 6.975175 7.665234 7.283279 24 H 3.300567 4.252873 5.508866 6.545605 6.572534 25 O 2.341390 3.703951 4.514022 5.818643 6.385849 26 H 3.203716 4.444559 5.193932 6.442171 6.992855 27 H 2.141926 2.744421 3.078726 4.237382 4.952408 28 H 1.103292 2.146608 3.385427 4.547767 4.811240 29 O 1.422635 2.383812 2.763786 4.138126 4.973276 30 H 1.919788 3.197817 3.665087 5.056261 5.881330 6 7 8 9 10 6 C 0.000000 7 C 1.396001 0.000000 8 H 2.157109 1.088647 0.000000 9 H 1.087584 2.153750 2.479862 0.000000 10 H 2.158560 3.406049 4.304787 2.488854 0.000000 11 H 3.402940 3.877657 4.966281 4.303974 2.487025 12 H 3.879668 3.398291 4.295241 4.967124 4.311710 13 C 4.543192 3.340448 3.426946 5.347538 6.080371 14 C 4.299168 3.215143 3.035041 4.867642 5.997878 15 C 4.964889 3.826979 3.236755 5.315708 6.891613 16 C 5.305213 4.414070 3.705320 5.396939 7.209915 17 C 5.047071 4.474822 3.963415 5.040536 6.705761 18 C 4.393379 3.963839 3.798649 4.563939 5.784167 19 C 3.976201 3.298435 3.344494 4.468099 5.382025 20 H 3.896146 3.421832 3.791935 4.535140 4.915919 21 H 4.631945 4.511929 4.494981 4.709875 5.676563 22 H 5.694224 5.293361 4.740000 5.505744 7.259193 23 H 6.097451 5.201807 4.352396 6.076944 8.073519 24 H 5.565397 4.296733 3.631383 5.951101 7.562106 25 O 5.843489 4.545813 4.444507 6.611379 7.451056 26 H 6.458470 5.214549 5.084710 7.187733 8.028405 27 H 4.752802 3.757582 4.106822 5.650338 5.946814 28 H 4.037033 2.656538 2.440984 4.728854 5.879585 29 O 4.771664 3.643349 3.998368 5.731127 6.029061 30 H 5.602138 4.386759 4.581964 6.523414 6.947583 11 12 13 14 15 11 H 0.000000 12 H 2.492774 0.000000 13 C 5.329354 3.395537 0.000000 14 C 5.807246 4.386873 1.503659 0.000000 15 C 6.990538 5.572014 2.517484 1.402100 0.000000 16 C 7.706860 6.631585 3.801338 2.425883 1.396075 17 C 7.406607 6.723261 4.306209 2.803798 2.421262 18 C 6.304616 5.782237 3.804022 2.425255 2.793163 19 C 5.405195 4.528132 2.521739 1.400658 2.419875 20 H 4.650791 3.942170 2.723503 2.156772 3.405615 21 H 6.356725 6.210068 4.673443 3.408599 3.880630 22 H 8.203150 7.713900 5.393457 3.891161 3.406685 23 H 8.681868 7.571990 4.670336 3.410012 2.154625 24 H 7.522290 5.853827 2.709544 2.153143 1.087267 25 O 6.574483 4.382444 1.438293 2.444449 2.863820 26 H 7.163696 5.047216 1.964958 2.581842 2.924519 27 H 4.867183 2.941626 1.101402 2.150948 3.403312 28 H 5.495012 3.698616 2.138222 2.750367 3.007446 29 O 4.776838 2.423590 2.407791 3.757306 4.531449 30 H 5.676626 3.250194 2.417287 3.844854 4.480630 16 17 18 19 20 16 C 0.000000 17 C 1.397470 0.000000 18 C 2.417859 1.397436 0.000000 19 C 2.792218 2.420359 1.395487 0.000000 20 H 3.880811 3.407429 2.158095 1.088605 0.000000 21 H 3.404593 2.158399 1.087475 2.153568 2.482153 22 H 2.158665 1.087364 2.158582 3.405817 4.305721 23 H 1.087641 2.157863 3.404303 3.879858 4.968450 24 H 2.162246 3.409913 3.880375 3.401708 4.298312 25 O 4.234956 5.050908 4.826064 3.682584 4.009087 26 H 4.169863 4.940226 4.745505 3.699374 4.058362 27 H 4.563324 4.815180 4.030143 2.645211 2.413335 28 H 4.193475 4.968291 4.817307 3.831108 4.211002 29 O 5.838282 6.427323 5.909394 4.623613 4.540055 30 H 5.856569 6.582347 6.169348 4.883270 4.895493 21 22 23 24 25 21 H 0.000000 22 H 2.487844 0.000000 23 H 4.304422 2.486952 0.000000 24 H 4.967824 4.309439 2.490074 0.000000 25 O 5.776231 6.108867 4.882904 2.546955 0.000000 26 H 5.670250 5.959301 4.799291 2.695446 0.974090 27 H 4.717210 5.883313 5.515396 3.730365 2.090272 28 H 5.739354 5.963209 4.788505 2.782099 2.545609 29 O 6.687758 7.489434 6.575888 4.369699 2.693506 30 H 7.018695 7.657080 6.524885 4.150413 2.154353 26 27 28 29 30 26 H 0.000000 27 H 2.374787 0.000000 28 H 3.430269 3.036621 0.000000 29 O 3.591276 2.610670 2.086268 0.000000 30 H 3.025905 2.695842 2.352240 0.976972 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.600262 1.539068 0.514478 2 6 0 1.464932 0.316521 0.378787 3 6 0 2.546740 0.320402 -0.511736 4 6 0 3.311314 -0.834066 -0.689245 5 6 0 2.999658 -2.001089 0.013932 6 6 0 1.923981 -2.006004 0.905106 7 6 0 1.159894 -0.851916 1.086960 8 1 0 0.323700 -0.857214 1.784027 9 1 0 1.683024 -2.906663 1.465099 10 1 0 3.597599 -2.898786 -0.125101 11 1 0 4.154840 -0.822664 -1.375898 12 1 0 2.795687 1.238921 -1.034589 13 6 0 -0.546299 1.534022 -0.511413 14 6 0 -1.446234 0.337410 -0.372749 15 6 0 -2.450110 0.323800 0.605991 16 6 0 -3.243499 -0.811227 0.782840 17 6 0 -3.038596 -1.942009 -0.012313 18 6 0 -2.039355 -1.931973 -0.989166 19 6 0 -1.246315 -0.797809 -1.168457 20 1 0 -0.463352 -0.792569 -1.924765 21 1 0 -1.879402 -2.807375 -1.614217 22 1 0 -3.656869 -2.825675 0.126370 23 1 0 -4.021782 -0.814191 1.542597 24 1 0 -2.607855 1.209432 1.216665 25 8 0 -1.236182 2.770037 -0.256428 26 1 0 -1.997165 2.811669 -0.863076 27 1 0 -0.089367 1.555843 -1.513323 28 1 0 0.135698 1.561598 1.514941 29 8 0 1.397571 2.698181 0.303178 30 1 0 0.755890 3.431150 0.229184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7301121 0.4743751 0.3282287 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1826875497 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000516 0.003502 0.002485 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017113417 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270634400 words. Actual scratch disk usage= 1255586208 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048980938D+00 E2= -0.2896927719D+00 alpha-beta T2 = 0.5391585932D+00 E2= -0.1565741279D+01 beta-beta T2 = 0.1048980938D+00 E2= -0.2896927719D+00 ANorm= 0.1322480541D+01 E2 = -0.2145126823D+01 EUMP2 = -0.69016224023910D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.64D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.38D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.14D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.97D-06 Max=2.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.42D-06 Max=4.65D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.38D-07 Max=1.64D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.86D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.68D-08 Max=9.93D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-08 Max=2.38D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.34D-09 Max=9.47D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.49D-09 Max=3.67D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.95D-10 Max=1.37D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.17D-10 Max=8.38D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.79D-11 Max=1.90D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.59D-11 Max=6.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000654390 -0.001446609 0.000684751 2 6 0.001615824 0.000630112 0.000329021 3 6 -0.000757777 -0.000881141 -0.000128742 4 6 -0.000433143 -0.000231468 0.000192140 5 6 0.000425232 0.000076708 -0.000390324 6 6 -0.000206374 0.000299666 -0.000476737 7 6 -0.000028823 0.000096421 0.000260662 8 1 0.000018831 -0.000090817 0.000007887 9 1 0.000076745 -0.000137458 0.000031659 10 1 -0.000036781 0.000046999 0.000010283 11 1 0.000036867 0.000049062 -0.000002408 12 1 0.000305081 -0.000015363 -0.000046491 13 6 -0.001415015 -0.000083803 0.000089646 14 6 -0.000756886 -0.000598745 -0.000151944 15 6 0.000453904 0.000472689 0.000671526 16 6 0.000274386 -0.000042273 0.000230158 17 6 -0.000097584 0.000390849 -0.000084323 18 6 0.000204465 0.000101366 -0.000310733 19 6 -0.000404771 -0.000041080 -0.000406682 20 1 0.000029003 0.000072659 0.000141038 21 1 -0.000081530 0.000029764 0.000108013 22 1 0.000039182 -0.000055155 -0.000034800 23 1 -0.000025172 -0.000008773 -0.000042681 24 1 -0.000022924 0.000016627 -0.000157795 25 8 0.000132434 0.000160135 0.000176281 26 1 0.000414043 0.000516547 0.000225854 27 1 0.000002327 0.000308031 0.000382842 28 1 0.000102256 -0.000148508 -0.000098114 29 8 -0.000804232 0.000465873 -0.001448538 30 1 0.000286043 0.000047686 0.000238552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615824 RMS 0.000438762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001932452 RMS 0.000302160 Search for a local minimum. Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.28D-04 DEPred=-4.12D-04 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 1.2000D+00 7.3943D-01 Trust test= 7.97D-01 RLast= 2.46D-01 DXMaxT set to 7.39D-01 ITU= 1 0 -1 1 1 1 0 Eigenvalues --- 0.00316 0.00538 0.00859 0.01165 0.01604 Eigenvalues --- 0.01910 0.01970 0.02787 0.02819 0.02829 Eigenvalues --- 0.02835 0.02838 0.02847 0.02849 0.02856 Eigenvalues --- 0.02859 0.02860 0.02862 0.02864 0.02865 Eigenvalues --- 0.02866 0.02867 0.02907 0.04926 0.05318 Eigenvalues --- 0.05567 0.06214 0.07801 0.08225 0.15851 Eigenvalues --- 0.15938 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16047 Eigenvalues --- 0.16677 0.17165 0.17561 0.20052 0.21556 Eigenvalues --- 0.21986 0.22000 0.22003 0.22006 0.23439 Eigenvalues --- 0.23492 0.24138 0.24950 0.28506 0.30832 Eigenvalues --- 0.31430 0.31862 0.31928 0.33211 0.33234 Eigenvalues --- 0.33252 0.33257 0.33264 0.33279 0.33315 Eigenvalues --- 0.33325 0.33393 0.33575 0.44000 0.44293 Eigenvalues --- 0.50426 0.50467 0.50480 0.50631 0.54583 Eigenvalues --- 0.56194 0.56432 0.56524 0.56698 0.56749 Eigenvalues --- 0.56882 0.57170 0.59447 0.59918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.24572882D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84490 0.15510 Iteration 1 RMS(Cart)= 0.05008263 RMS(Int)= 0.00067137 Iteration 2 RMS(Cart)= 0.00206386 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00001039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84131 -0.00017 0.00070 -0.00431 -0.00360 2.83771 R2 2.90741 -0.00193 0.00093 -0.01242 -0.01150 2.89591 R3 2.08492 -0.00004 -0.00001 0.00095 0.00094 2.08586 R4 2.68839 0.00068 -0.00002 0.00139 0.00136 2.68975 R5 2.64788 -0.00088 0.00015 -0.00290 -0.00276 2.64512 R6 2.64548 -0.00007 0.00006 -0.00149 -0.00143 2.64405 R7 2.63810 -0.00011 0.00002 -0.00136 -0.00134 2.63676 R8 2.05192 0.00021 0.00023 0.00110 0.00133 2.05325 R9 2.64125 -0.00055 0.00013 -0.00195 -0.00182 2.63942 R10 2.05551 0.00005 0.00010 0.00057 0.00066 2.05618 R11 2.63973 -0.00010 0.00001 -0.00110 -0.00109 2.63864 R12 2.05514 0.00001 0.00011 0.00041 0.00052 2.05565 R13 2.63806 -0.00053 0.00014 -0.00203 -0.00189 2.63617 R14 2.05524 0.00004 0.00010 0.00053 0.00063 2.05586 R15 2.05724 0.00003 -0.00001 0.00096 0.00095 2.05819 R16 2.84150 -0.00021 0.00069 -0.00395 -0.00325 2.83825 R17 2.71798 -0.00037 -0.00026 0.00019 -0.00007 2.71791 R18 2.08135 0.00015 -0.00002 0.00132 0.00130 2.08265 R19 2.64958 -0.00088 0.00022 -0.00277 -0.00255 2.64704 R20 2.64686 -0.00049 0.00011 -0.00236 -0.00225 2.64461 R21 2.63820 -0.00014 0.00004 -0.00142 -0.00138 2.63682 R22 2.05464 0.00014 0.00012 0.00089 0.00101 2.05565 R23 2.64084 -0.00033 0.00010 -0.00152 -0.00142 2.63942 R24 2.05534 0.00004 0.00010 0.00056 0.00066 2.05601 R25 2.64077 -0.00021 0.00002 -0.00133 -0.00131 2.63946 R26 2.05482 0.00002 0.00011 0.00049 0.00060 2.05542 R27 2.63709 -0.00037 0.00012 -0.00162 -0.00150 2.63559 R28 2.05503 0.00003 0.00011 0.00049 0.00060 2.05563 R29 2.05717 0.00012 0.00001 0.00110 0.00111 2.05828 R30 1.84076 -0.00027 -0.00001 -0.00115 -0.00115 1.83961 R31 1.84621 -0.00021 0.00020 -0.00146 -0.00125 1.84496 A1 1.94521 -0.00094 0.00220 -0.01922 -0.01702 1.92819 A2 1.91834 0.00043 0.00019 0.00338 0.00354 1.92188 A3 1.90369 0.00074 -0.00077 0.00655 0.00579 1.90948 A4 1.86599 0.00017 0.00079 -0.00085 -0.00007 1.86592 A5 1.89789 0.00006 -0.00105 0.00710 0.00607 1.90396 A6 1.93268 -0.00049 -0.00138 0.00284 0.00143 1.93411 A7 2.09336 0.00056 -0.00086 0.00495 0.00409 2.09745 A8 2.10330 -0.00061 0.00127 -0.00640 -0.00513 2.09817 A9 2.08523 0.00005 -0.00031 0.00101 0.00069 2.08592 A10 2.09597 0.00002 0.00026 -0.00066 -0.00041 2.09556 A11 2.07760 0.00009 0.00013 0.00135 0.00148 2.07907 A12 2.10918 -0.00011 -0.00040 -0.00065 -0.00104 2.10814 A13 2.09948 0.00000 -0.00011 0.00015 0.00004 2.09952 A14 2.09015 -0.00003 0.00011 -0.00042 -0.00031 2.08984 A15 2.09355 0.00003 0.00000 0.00028 0.00028 2.09383 A16 2.08933 -0.00001 0.00001 0.00023 0.00024 2.08957 A17 2.09706 0.00000 -0.00005 0.00004 -0.00001 2.09705 A18 2.09675 0.00000 0.00003 -0.00025 -0.00022 2.09653 A19 2.09633 -0.00007 -0.00004 -0.00042 -0.00046 2.09587 A20 2.09672 0.00001 -0.00004 0.00000 -0.00003 2.09669 A21 2.09011 0.00006 0.00007 0.00044 0.00051 2.09062 A22 2.10000 0.00000 0.00018 -0.00029 -0.00011 2.09989 A23 2.08902 0.00003 -0.00010 0.00015 0.00005 2.08906 A24 2.09417 -0.00003 -0.00008 0.00015 0.00007 2.09423 A25 1.96832 -0.00022 0.00177 -0.01504 -0.01330 1.95502 A26 1.80948 -0.00006 -0.00087 0.00956 0.00872 1.81820 A27 1.87269 -0.00038 0.00116 -0.00650 -0.00538 1.86732 A28 1.96109 0.00050 -0.00066 0.00582 0.00519 1.96628 A29 1.92618 0.00033 0.00022 0.00187 0.00202 1.92820 A30 1.92115 -0.00025 -0.00168 0.00426 0.00258 1.92373 A31 2.09510 -0.00004 -0.00043 0.00149 0.00107 2.09617 A32 2.10270 -0.00017 0.00075 -0.00307 -0.00231 2.10039 A33 2.08390 0.00020 -0.00024 0.00125 0.00100 2.08491 A34 2.09810 -0.00006 0.00016 -0.00077 -0.00062 2.09748 A35 2.08064 0.00004 0.00001 0.00095 0.00095 2.08159 A36 2.10440 0.00002 -0.00016 -0.00021 -0.00038 2.10402 A37 2.09723 -0.00002 -0.00003 0.00002 -0.00001 2.09722 A38 2.09135 -0.00001 0.00008 -0.00023 -0.00016 2.09119 A39 2.09460 0.00003 -0.00004 0.00021 0.00017 2.09477 A40 2.09068 -0.00002 -0.00001 0.00028 0.00027 2.09095 A41 2.09629 0.00001 0.00000 -0.00006 -0.00007 2.09622 A42 2.09621 0.00001 0.00002 -0.00021 -0.00020 2.09601 A43 2.09671 -0.00012 0.00000 -0.00055 -0.00056 2.09616 A44 2.09576 0.00004 -0.00003 0.00013 0.00010 2.09585 A45 2.09071 0.00008 0.00003 0.00043 0.00046 2.09118 A46 2.09973 0.00002 0.00013 -0.00023 -0.00011 2.09962 A47 2.08684 0.00003 -0.00008 0.00032 0.00024 2.08708 A48 2.09660 -0.00005 -0.00006 -0.00009 -0.00015 2.09645 A49 1.87658 -0.00024 -0.00011 -0.00043 -0.00053 1.87604 A50 1.82804 0.00022 0.00082 -0.00159 -0.00077 1.82727 D1 1.53242 -0.00022 -0.00301 -0.05961 -0.06262 1.46980 D2 -1.55398 -0.00014 -0.00521 -0.05054 -0.05575 -1.60972 D3 -2.68523 -0.00032 -0.00050 -0.07049 -0.07100 -2.75623 D4 0.51155 -0.00025 -0.00270 -0.06141 -0.06412 0.44744 D5 -0.56328 -0.00019 -0.00257 -0.06068 -0.06324 -0.62652 D6 2.63351 -0.00011 -0.00477 -0.05160 -0.05636 2.57715 D7 1.03765 0.00010 0.01307 0.04962 0.06273 1.10038 D8 -3.11985 0.00055 0.01266 0.05464 0.06731 -3.05255 D9 -1.08704 0.00008 0.01085 0.06116 0.07199 -1.01505 D10 -1.05902 0.00002 0.01102 0.05718 0.06821 -0.99081 D11 1.06666 0.00047 0.01061 0.06219 0.07279 1.13945 D12 3.09947 -0.00001 0.00879 0.06871 0.07748 -3.10624 D13 3.13677 0.00047 0.01278 0.05043 0.06324 -3.08318 D14 -1.02074 0.00093 0.01238 0.05544 0.06781 -0.95293 D15 1.01208 0.00045 0.01056 0.06197 0.07250 1.08458 D16 2.95286 -0.00062 0.00287 -0.03801 -0.03514 2.91772 D17 0.82823 0.00003 0.00130 -0.02290 -0.02160 0.80663 D18 -1.21710 0.00008 0.00175 -0.02776 -0.02601 -1.24311 D19 -3.08622 0.00002 -0.00067 -0.00014 -0.00080 -3.08702 D20 0.08685 -0.00004 -0.00033 -0.00159 -0.00191 0.08494 D21 0.00075 -0.00008 0.00154 -0.00936 -0.00782 -0.00706 D22 -3.10936 -0.00013 0.00188 -0.01081 -0.00893 -3.11829 D23 3.08308 0.00001 0.00067 -0.00072 -0.00005 3.08303 D24 -0.06106 0.00003 0.00140 0.00032 0.00173 -0.05933 D25 -0.00358 0.00007 -0.00151 0.00819 0.00668 0.00310 D26 3.13547 0.00009 -0.00077 0.00923 0.00846 -3.13926 D27 0.00530 0.00006 -0.00077 0.00502 0.00425 0.00955 D28 -3.13298 0.00001 -0.00031 0.00242 0.00210 -3.13088 D29 3.11483 0.00012 -0.00111 0.00653 0.00542 3.12026 D30 -0.02345 0.00007 -0.00065 0.00392 0.00328 -0.02017 D31 -0.00850 -0.00003 -0.00005 0.00058 0.00053 -0.00797 D32 -3.14019 -0.00001 0.00018 -0.00156 -0.00138 -3.14157 D33 3.12977 0.00002 -0.00051 0.00319 0.00268 3.13245 D34 -0.00192 0.00003 -0.00028 0.00105 0.00077 -0.00115 D35 0.00567 0.00002 0.00009 -0.00177 -0.00169 0.00398 D36 -3.12827 -0.00008 0.00043 -0.00590 -0.00547 -3.13374 D37 3.13736 0.00000 -0.00014 0.00037 0.00022 3.13758 D38 0.00342 -0.00009 0.00020 -0.00376 -0.00356 -0.00014 D39 0.00036 -0.00004 0.00070 -0.00264 -0.00194 -0.00158 D40 -3.13868 -0.00006 -0.00004 -0.00369 -0.00373 3.14078 D41 3.13433 0.00006 0.00036 0.00146 0.00183 3.13616 D42 -0.00471 0.00004 -0.00038 0.00042 0.00004 -0.00467 D43 1.41270 0.00012 -0.00057 -0.00966 -0.01023 1.40247 D44 -1.67006 0.00019 -0.00239 -0.00334 -0.00573 -1.67579 D45 -0.62487 0.00000 -0.00019 -0.01569 -0.01587 -0.64074 D46 2.57556 0.00007 -0.00201 -0.00938 -0.01137 2.56418 D47 -2.77632 -0.00027 0.00228 -0.02674 -0.02447 -2.80078 D48 0.42411 -0.00021 0.00046 -0.02042 -0.01997 0.40414 D49 -3.11130 -0.00055 0.00601 -0.01263 -0.00662 -3.11792 D50 -0.98080 -0.00058 0.00723 -0.02157 -0.01432 -0.99512 D51 1.17346 0.00002 0.00584 -0.01190 -0.00606 1.16740 D52 -3.08511 0.00002 -0.00062 -0.00177 -0.00239 -3.08750 D53 0.06653 0.00009 -0.00062 0.00291 0.00229 0.06881 D54 -0.00171 -0.00006 0.00121 -0.00817 -0.00696 -0.00867 D55 -3.13326 0.00001 0.00121 -0.00349 -0.00228 -3.13554 D56 3.08356 -0.00002 0.00058 0.00058 0.00116 3.08472 D57 -0.05148 0.00002 0.00133 0.00141 0.00274 -0.04875 D58 0.00042 0.00005 -0.00123 0.00685 0.00562 0.00605 D59 -3.13462 0.00010 -0.00048 0.00768 0.00720 -3.12742 D60 0.00344 0.00005 -0.00059 0.00451 0.00393 0.00736 D61 -3.13943 0.00004 -0.00037 0.00411 0.00373 -3.13569 D62 3.13485 -0.00002 -0.00058 -0.00022 -0.00080 3.13405 D63 -0.00801 -0.00003 -0.00037 -0.00063 -0.00100 -0.00901 D64 -0.00385 -0.00002 -0.00003 0.00053 0.00049 -0.00336 D65 3.14129 0.00001 0.00012 -0.00025 -0.00012 3.14116 D66 3.13901 -0.00002 -0.00025 0.00094 0.00069 3.13970 D67 0.00097 0.00001 -0.00009 0.00016 0.00007 0.00104 D68 0.00256 0.00002 0.00002 -0.00186 -0.00184 0.00072 D69 -3.13579 -0.00007 0.00031 -0.00475 -0.00443 -3.14022 D70 3.14061 -0.00001 -0.00014 -0.00108 -0.00122 3.13939 D71 0.00226 -0.00010 0.00016 -0.00397 -0.00381 -0.00156 D72 -0.00085 -0.00003 0.00062 -0.00186 -0.00124 -0.00210 D73 3.13415 -0.00008 -0.00013 -0.00270 -0.00283 3.13132 D74 3.13751 0.00006 0.00032 0.00102 0.00134 3.13885 D75 -0.01067 0.00001 -0.00043 0.00019 -0.00024 -0.01091 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.197783 0.001800 NO RMS Displacement 0.050437 0.001200 NO Predicted change in Energy=-2.028612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056927 -0.007307 -0.035585 2 6 0 0.155141 0.000733 1.462830 3 6 0 1.198092 0.686868 2.095872 4 6 0 1.324912 0.638966 3.484583 5 6 0 0.420832 -0.101559 4.249500 6 6 0 -0.619152 -0.788203 3.619714 7 6 0 -0.750773 -0.737924 2.231846 8 1 0 -1.562111 -1.274720 1.742126 9 1 0 -1.331423 -1.361061 4.209686 10 1 0 0.521842 -0.137290 5.332015 11 1 0 2.131734 1.182496 3.971960 12 1 0 1.884926 1.276262 1.494685 13 6 0 0.945250 -1.108072 -0.625160 14 6 0 0.505374 -2.477847 -0.193832 15 6 0 -0.569352 -3.105439 -0.836635 16 6 0 -1.020766 -4.349834 -0.395393 17 6 0 -0.408865 -4.972021 0.695151 18 6 0 0.659941 -4.346699 1.341306 19 6 0 1.114285 -3.104321 0.899447 20 1 0 1.941499 -2.612045 1.409076 21 1 0 1.140689 -4.827733 2.190291 22 1 0 -0.761757 -5.941856 1.038571 23 1 0 -1.852441 -4.834532 -0.902453 24 1 0 -1.036699 -2.618360 -1.689664 25 8 0 0.846393 -0.916547 -2.047176 26 1 0 1.380105 -1.610079 -2.473588 27 1 0 1.974194 -0.908473 -0.284515 28 1 0 -0.978528 -0.229202 -0.346954 29 8 0 0.478816 1.253463 -0.543927 30 1 0 0.589128 1.109366 -1.503222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501651 0.000000 3 C 2.515401 1.399739 0.000000 4 C 3.796977 2.421404 1.395313 0.000000 5 C 4.301542 2.801177 2.421542 1.396723 0.000000 6 C 3.798433 2.423655 2.792903 2.415462 1.396309 7 C 2.515437 1.399172 2.417974 2.788126 2.418377 8 H 2.718065 2.157253 3.404656 3.877274 3.405187 9 H 4.667171 3.407282 3.880807 3.403233 2.158316 10 H 5.389264 3.888974 3.407223 2.158819 1.087804 11 H 4.666997 3.405762 2.153379 1.088081 2.157083 12 H 2.707555 2.149452 1.086533 2.163206 3.410421 13 C 1.532449 2.492674 3.269519 4.481772 5.005038 14 C 2.515892 3.001758 3.967117 4.890491 5.039554 15 C 3.260725 3.932014 5.109310 6.023432 5.989369 16 C 4.488700 4.874750 6.041366 6.741257 6.457638 17 C 5.039774 5.063173 6.047095 6.501545 6.086313 18 C 4.592360 4.378328 5.118180 5.467420 5.151309 19 C 3.403496 3.298291 3.976377 4.554064 4.551958 20 H 3.524672 3.165529 3.450676 3.906019 4.084481 21 H 5.419000 4.981424 5.515708 5.620848 5.205311 22 H 6.086289 6.027857 6.992772 7.324232 6.768874 23 H 5.263008 5.744975 6.984380 7.700704 7.356048 24 H 3.278657 4.268295 5.499918 6.554404 6.613045 25 O 2.344456 3.693152 4.456397 5.766192 6.363446 26 H 3.203675 4.426131 5.117525 6.368756 6.956706 27 H 2.133068 2.681198 2.968785 4.125801 4.860179 28 H 1.103792 2.147881 3.397684 4.554145 4.806443 29 O 1.423357 2.387712 2.794088 4.162017 4.981606 30 H 1.919416 3.196072 3.674618 5.063680 5.881197 6 7 8 9 10 6 C 0.000000 7 C 1.395002 0.000000 8 H 2.156666 1.089149 0.000000 9 H 1.087916 2.153439 2.479823 0.000000 10 H 2.158131 3.404608 4.303941 2.488338 0.000000 11 H 3.402220 3.876191 4.965336 4.303446 2.486632 12 H 3.879198 3.398127 4.295440 4.967052 4.310595 13 C 4.535265 3.343051 3.452343 5.350045 6.050589 14 C 4.320022 3.238697 3.077327 4.900204 6.001122 15 C 5.023058 3.879899 3.314681 5.393418 6.932016 16 C 5.382155 4.474503 3.783962 5.498729 7.275188 17 C 5.108975 4.517290 4.012002 5.122704 6.763234 18 C 4.414761 3.975731 3.812509 4.594254 5.802064 19 C 3.971028 3.294475 3.349722 4.469689 5.366742 20 H 3.843209 3.381954 3.764923 4.485576 4.850700 21 H 4.632288 4.506206 4.486633 4.712441 5.679230 22 H 5.765654 5.339001 4.787244 5.600372 7.333094 23 H 6.192236 5.274439 4.444137 6.202453 8.159038 24 H 5.631458 4.358444 3.722715 6.039039 7.608464 25 O 5.854737 4.570873 4.504219 6.639939 7.427317 26 H 6.465357 5.238550 5.151829 7.216685 7.989566 27 H 4.688594 3.713032 4.092293 5.597301 5.852303 28 H 4.021951 2.638349 2.407890 4.708355 5.874542 29 O 4.765485 3.630762 3.972799 5.719225 6.038439 30 H 5.595104 4.377049 4.565521 6.513743 6.948320 11 12 13 14 15 11 H 0.000000 12 H 2.491304 0.000000 13 C 5.271428 3.325926 0.000000 14 C 5.779012 4.341381 1.501937 0.000000 15 C 6.986046 5.536952 2.515594 1.400751 0.000000 16 C 7.721315 6.608207 3.798293 2.423648 1.395345 17 C 7.420929 6.703863 4.301971 2.801256 2.419970 18 C 6.297500 5.756892 3.799617 2.423458 2.792008 19 C 5.371437 4.487506 2.517540 1.399465 2.418391 20 H 4.582914 3.889661 2.718926 2.156334 3.404560 21 H 6.346602 6.188418 4.669136 3.407291 3.879795 22 H 8.230033 7.701571 5.389558 3.888933 3.405683 23 H 8.708512 7.553542 4.668026 3.408138 2.154162 24 H 7.519272 5.817564 2.709660 2.152962 1.087804 25 O 6.502928 4.293220 1.438257 2.447210 2.874195 26 H 7.064595 4.932849 1.964127 2.591421 2.952305 27 H 4.744949 2.818969 1.102092 2.151416 3.406043 28 H 5.506327 3.722556 2.133245 2.698484 2.946176 29 O 4.809408 2.476611 2.408529 3.747792 4.492701 30 H 5.688813 3.270228 2.411400 3.819635 4.421652 16 17 18 19 20 16 C 0.000000 17 C 1.396720 0.000000 18 C 2.416797 1.396743 0.000000 19 C 2.790404 2.418683 1.394693 0.000000 20 H 3.879566 3.406375 2.157779 1.089193 0.000000 21 H 3.403826 2.158096 1.087790 2.153398 2.482110 22 H 2.158210 1.087680 2.158101 3.404481 4.304940 23 H 1.087992 2.157581 3.403601 3.878394 4.967555 24 H 2.161804 3.408994 3.879758 3.400938 4.297894 25 O 4.242893 5.053999 4.825196 3.679770 4.002455 26 H 4.193964 4.954188 4.749857 3.698754 4.048972 27 H 4.563447 4.811564 4.023923 2.638742 2.402389 28 H 4.121133 4.889257 4.742213 3.768248 4.157901 29 O 5.802392 6.409364 5.911745 4.634375 4.571194 30 H 5.798441 6.543096 6.153454 4.878911 4.915210 21 22 23 24 25 21 H 0.000000 22 H 2.487374 0.000000 23 H 4.303944 2.486631 0.000000 24 H 4.967534 4.308652 2.489289 0.000000 25 O 5.774090 6.112423 4.893333 2.563205 0.000000 26 H 5.671189 5.973871 4.828553 2.733516 0.973480 27 H 4.709564 5.879705 5.517149 3.736795 2.092600 28 H 5.663495 5.882268 4.720315 2.741228 2.587187 29 O 6.700371 7.471006 6.528935 4.312831 2.665298 30 H 7.013943 7.616123 6.453845 4.071120 2.113385 26 27 28 29 30 26 H 0.000000 27 H 2.374286 0.000000 28 H 3.463025 3.030491 0.000000 29 O 3.568723 2.641480 2.088288 0.000000 30 H 2.993766 2.734105 2.363528 0.976309 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.572412 1.519951 0.536520 2 6 0 1.461696 0.319696 0.383163 3 6 0 2.521240 0.341325 -0.531259 4 6 0 3.305810 -0.797108 -0.719192 5 6 0 3.032622 -1.966617 -0.006135 6 6 0 1.974959 -1.990756 0.905153 7 6 0 1.192138 -0.852359 1.098220 8 1 0 0.367044 -0.873124 1.808877 9 1 0 1.760861 -2.895893 1.469467 10 1 0 3.645784 -2.852821 -0.154429 11 1 0 4.134340 -0.771290 -1.424027 12 1 0 2.738666 1.261251 -1.066998 13 6 0 -0.533474 1.506841 -0.524256 14 6 0 -1.442745 0.320773 -0.374977 15 6 0 -2.465241 0.335510 0.582305 16 6 0 -3.269631 -0.789620 0.766768 17 6 0 -3.053622 -1.939449 0.003840 18 6 0 -2.031806 -1.959043 -0.948209 19 6 0 -1.228997 -0.834127 -1.135911 20 1 0 -0.425953 -0.852366 -1.871526 21 1 0 -1.860371 -2.851671 -1.545799 22 1 0 -3.680951 -2.816107 0.148678 23 1 0 -4.065702 -0.769840 1.508122 24 1 0 -2.632353 1.236760 1.168085 25 8 0 -1.218244 2.757329 -0.334640 26 1 0 -1.950407 2.790039 -0.975366 27 1 0 -0.036227 1.490108 -1.507654 28 1 0 0.073368 1.499369 1.520841 29 8 0 1.347018 2.704651 0.386796 30 1 0 0.689548 3.419643 0.288307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7341007 0.4725205 0.3284056 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.9344957349 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001851 0.000396 -0.002974 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017146953 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1271191240 words. Actual scratch disk usage= 1256108744 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048632282D+00 E2= -0.2897703059D+00 alpha-beta T2 = 0.5387891802D+00 E2= -0.1565639848D+01 beta-beta T2 = 0.1048632282D+00 E2= -0.2897703059D+00 ANorm= 0.1322314500D+01 E2 = -0.2145180460D+01 EUMP2 = -0.69016232741313D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.35D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=5.51D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.14D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=5.93D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.97D-06 Max=2.08D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.42D-06 Max=4.71D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.35D-07 Max=1.42D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.39D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.74D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.42D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=4.54D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.33D-10 Max=1.68D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.31D-10 Max=7.15D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.06D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.66D-11 Max=6.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000464656 0.000710402 -0.000745147 2 6 -0.000860532 0.000335242 0.000202154 3 6 0.000070109 0.000112043 -0.000643777 4 6 0.000649093 0.000366228 0.000416586 5 6 0.000208219 -0.000215984 0.000603129 6 6 -0.000575221 -0.000359044 0.000400475 7 6 -0.000638506 -0.000216933 0.000128267 8 1 0.000202917 0.000308739 0.000105735 9 1 0.000182132 0.000054736 -0.000057559 10 1 -0.000058214 0.000103949 -0.000176636 11 1 -0.000133888 -0.000104892 -0.000087695 12 1 -0.000150705 0.000155630 -0.000000607 13 6 0.001191432 0.000228768 -0.000805048 14 6 0.000323721 -0.000618556 -0.000278114 15 6 -0.000086161 0.000474314 -0.000480994 16 6 -0.000471370 -0.000438230 -0.000297907 17 6 -0.000389587 -0.000503754 0.000320657 18 6 0.000386045 -0.000356811 0.000454676 19 6 0.000606297 0.000010625 0.000477229 20 1 -0.000170280 -0.000188412 -0.000208098 21 1 -0.000125600 0.000093061 -0.000109908 22 1 0.000090188 0.000132049 -0.000107320 23 1 0.000123899 0.000110035 0.000125271 24 1 0.000213030 -0.000101477 0.000064668 25 8 -0.000722085 -0.000458140 0.000927214 26 1 0.000433069 0.000090624 -0.000087181 27 1 0.000150603 -0.000469310 -0.000882338 28 1 0.000041809 0.000815469 0.000284052 29 8 -0.000597482 -0.000032380 0.000843950 30 1 0.000571724 -0.000037993 -0.000385736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191432 RMS 0.000419327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002674844 RMS 0.000409501 Search for a local minimum. Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.72D-05 DEPred=-2.03D-04 R= 4.30D-01 Trust test= 4.30D-01 RLast= 2.69D-01 DXMaxT set to 7.39D-01 ITU= 0 1 0 -1 1 1 1 0 Eigenvalues --- 0.00399 0.00556 0.00768 0.00983 0.01533 Eigenvalues --- 0.01911 0.01978 0.02814 0.02823 0.02831 Eigenvalues --- 0.02836 0.02845 0.02846 0.02848 0.02855 Eigenvalues --- 0.02858 0.02860 0.02862 0.02864 0.02865 Eigenvalues --- 0.02867 0.02869 0.02941 0.05094 0.05415 Eigenvalues --- 0.05579 0.06298 0.07734 0.08529 0.15856 Eigenvalues --- 0.15953 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16050 Eigenvalues --- 0.16655 0.17132 0.17558 0.20096 0.21988 Eigenvalues --- 0.21999 0.22002 0.22004 0.22388 0.23439 Eigenvalues --- 0.23505 0.24914 0.25604 0.30502 0.31027 Eigenvalues --- 0.31822 0.31865 0.33004 0.33211 0.33235 Eigenvalues --- 0.33253 0.33257 0.33273 0.33307 0.33325 Eigenvalues --- 0.33391 0.33543 0.34431 0.44260 0.44482 Eigenvalues --- 0.50350 0.50469 0.50508 0.50623 0.54704 Eigenvalues --- 0.56197 0.56524 0.56565 0.56737 0.56816 Eigenvalues --- 0.56888 0.57826 0.59473 0.60055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.05271204D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62569 0.36094 0.01337 Iteration 1 RMS(Cart)= 0.01796506 RMS(Int)= 0.00010525 Iteration 2 RMS(Cart)= 0.00032314 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83771 0.00082 0.00141 0.00046 0.00187 2.83958 R2 2.89591 0.00267 0.00438 0.00110 0.00549 2.90139 R3 2.08586 -0.00028 -0.00035 -0.00040 -0.00076 2.08511 R4 2.68975 -0.00023 -0.00051 0.00029 -0.00022 2.68953 R5 2.64512 0.00016 0.00104 -0.00145 -0.00041 2.64472 R6 2.64405 0.00069 0.00054 0.00018 0.00072 2.64477 R7 2.63676 0.00056 0.00050 0.00004 0.00054 2.63730 R8 2.05325 -0.00001 -0.00048 -0.00007 -0.00054 2.05271 R9 2.63942 0.00047 0.00069 -0.00076 -0.00007 2.63935 R10 2.05618 -0.00019 -0.00024 -0.00027 -0.00051 2.05567 R11 2.63864 0.00053 0.00041 0.00006 0.00047 2.63911 R12 2.05565 -0.00018 -0.00018 -0.00035 -0.00053 2.05512 R13 2.63617 0.00057 0.00072 -0.00063 0.00009 2.63626 R14 2.05586 -0.00018 -0.00023 -0.00026 -0.00048 2.05538 R15 2.05819 -0.00035 -0.00036 -0.00042 -0.00078 2.05742 R16 2.83825 0.00111 0.00128 0.00101 0.00229 2.84054 R17 2.71791 -0.00086 0.00000 -0.00152 -0.00151 2.71640 R18 2.08265 -0.00022 -0.00049 0.00011 -0.00037 2.08228 R19 2.64704 0.00024 0.00097 -0.00161 -0.00063 2.64640 R20 2.64461 0.00077 0.00085 -0.00024 0.00061 2.64522 R21 2.63682 0.00058 0.00052 0.00001 0.00053 2.63735 R22 2.05565 -0.00019 -0.00037 -0.00023 -0.00060 2.05505 R23 2.63942 0.00042 0.00054 -0.00051 0.00002 2.63944 R24 2.05601 -0.00020 -0.00024 -0.00031 -0.00055 2.05546 R25 2.63946 0.00048 0.00049 -0.00012 0.00038 2.63984 R26 2.05542 -0.00018 -0.00021 -0.00031 -0.00053 2.05489 R27 2.63559 0.00052 0.00057 -0.00047 0.00010 2.63569 R28 2.05563 -0.00018 -0.00021 -0.00030 -0.00051 2.05511 R29 2.05828 -0.00031 -0.00042 -0.00023 -0.00065 2.05763 R30 1.83961 0.00021 0.00043 -0.00038 0.00006 1.83967 R31 1.84496 0.00045 0.00049 -0.00065 -0.00017 1.84479 A1 1.92819 0.00138 0.00656 0.00072 0.00727 1.93546 A2 1.92188 -0.00046 -0.00131 0.00034 -0.00096 1.92092 A3 1.90948 -0.00075 -0.00223 0.00019 -0.00204 1.90744 A4 1.86592 0.00012 0.00009 0.00191 0.00200 1.86792 A5 1.90396 -0.00037 -0.00236 -0.00009 -0.00246 1.90150 A6 1.93411 0.00013 -0.00066 -0.00305 -0.00370 1.93041 A7 2.09745 -0.00094 -0.00160 0.00112 -0.00048 2.09696 A8 2.09817 0.00104 0.00203 -0.00160 0.00043 2.09860 A9 2.08592 -0.00009 -0.00029 0.00019 -0.00009 2.08582 A10 2.09556 0.00017 0.00017 0.00002 0.00020 2.09576 A11 2.07907 -0.00012 -0.00054 -0.00015 -0.00069 2.07838 A12 2.10814 -0.00005 0.00036 0.00018 0.00053 2.10868 A13 2.09952 -0.00006 -0.00002 0.00002 -0.00001 2.09951 A14 2.08984 0.00003 0.00013 -0.00018 -0.00006 2.08978 A15 2.09383 0.00003 -0.00010 0.00017 0.00006 2.09389 A16 2.08957 0.00002 -0.00009 -0.00003 -0.00012 2.08945 A17 2.09705 -0.00003 0.00000 0.00003 0.00003 2.09708 A18 2.09653 0.00002 0.00009 -0.00001 0.00007 2.09660 A19 2.09587 -0.00006 0.00017 -0.00007 0.00010 2.09597 A20 2.09669 -0.00002 0.00001 -0.00016 -0.00015 2.09653 A21 2.09062 0.00009 -0.00019 0.00024 0.00006 2.09068 A22 2.09989 0.00003 0.00006 -0.00014 -0.00008 2.09981 A23 2.08906 -0.00009 -0.00003 0.00020 0.00017 2.08924 A24 2.09423 0.00006 -0.00003 -0.00007 -0.00010 2.09413 A25 1.95502 0.00131 0.00513 0.00303 0.00816 1.96318 A26 1.81820 -0.00070 -0.00334 -0.00082 -0.00416 1.81404 A27 1.86732 0.00025 0.00211 -0.00082 0.00129 1.86861 A28 1.96628 -0.00046 -0.00200 0.00001 -0.00199 1.96429 A29 1.92820 -0.00044 -0.00074 0.00032 -0.00040 1.92780 A30 1.92373 0.00008 -0.00111 -0.00186 -0.00297 1.92076 A31 2.09617 -0.00046 -0.00044 -0.00002 -0.00046 2.09571 A32 2.10039 0.00058 0.00093 -0.00050 0.00043 2.10082 A33 2.08491 -0.00012 -0.00040 0.00032 -0.00007 2.08484 A34 2.09748 0.00010 0.00025 -0.00013 0.00011 2.09760 A35 2.08159 -0.00012 -0.00036 -0.00011 -0.00047 2.08112 A36 2.10402 0.00001 0.00013 0.00023 0.00036 2.10438 A37 2.09722 0.00002 0.00000 0.00010 0.00011 2.09733 A38 2.09119 -0.00001 0.00007 -0.00022 -0.00015 2.09104 A39 2.09477 -0.00001 -0.00007 0.00011 0.00004 2.09481 A40 2.09095 -0.00003 -0.00010 -0.00010 -0.00020 2.09074 A41 2.09622 0.00000 0.00003 0.00003 0.00005 2.09627 A42 2.09601 0.00003 0.00008 0.00007 0.00014 2.09616 A43 2.09616 -0.00001 0.00021 -0.00019 0.00002 2.09617 A44 2.09585 -0.00001 -0.00004 0.00005 0.00001 2.09586 A45 2.09118 0.00002 -0.00017 0.00014 -0.00003 2.09115 A46 2.09962 0.00003 0.00005 -0.00001 0.00004 2.09966 A47 2.08708 -0.00001 -0.00010 0.00046 0.00036 2.08745 A48 2.09645 -0.00002 0.00005 -0.00044 -0.00039 2.09606 A49 1.87604 0.00001 0.00019 -0.00053 -0.00034 1.87570 A50 1.82727 0.00030 0.00036 0.00048 0.00084 1.82811 D1 1.46980 -0.00028 0.02318 -0.00868 0.01450 1.48430 D2 -1.60972 -0.00030 0.02042 -0.00322 0.01720 -1.59253 D3 -2.75623 0.00043 0.02653 -0.00568 0.02085 -2.73538 D4 0.44744 0.00040 0.02377 -0.00023 0.02354 0.47098 D5 -0.62652 -0.00020 0.02345 -0.00913 0.01431 -0.61220 D6 2.57715 -0.00022 0.02068 -0.00368 0.01700 2.59415 D7 1.10038 0.00025 -0.02235 -0.00142 -0.02379 1.07660 D8 -3.05255 -0.00003 -0.02410 -0.00026 -0.02436 -3.07691 D9 -1.01505 -0.00015 -0.02601 -0.00311 -0.02911 -1.04416 D10 -0.99081 -0.00004 -0.02458 -0.00340 -0.02799 -1.01879 D11 1.13945 -0.00032 -0.02633 -0.00223 -0.02856 1.11088 D12 -3.10624 -0.00045 -0.02824 -0.00508 -0.03332 -3.13955 D13 -3.08318 -0.00006 -0.02257 -0.00080 -0.02337 -3.10655 D14 -0.95293 -0.00034 -0.02432 0.00037 -0.02395 -0.97687 D15 1.08458 -0.00046 -0.02623 -0.00248 -0.02870 1.05588 D16 2.91772 0.00037 0.01340 -0.02293 -0.00953 2.90819 D17 0.80663 -0.00063 0.00820 -0.02387 -0.01567 0.79096 D18 -1.24311 -0.00063 0.00989 -0.02435 -0.01446 -1.25757 D19 -3.08702 0.00008 0.00024 0.00406 0.00430 -3.08273 D20 0.08494 0.00010 0.00069 0.00203 0.00271 0.08765 D21 -0.00706 0.00014 0.00306 -0.00142 0.00164 -0.00542 D22 -3.11829 0.00016 0.00350 -0.00345 0.00006 -3.11823 D23 3.08303 -0.00013 0.00007 -0.00373 -0.00366 3.07937 D24 -0.05933 -0.00011 -0.00053 -0.00527 -0.00581 -0.06513 D25 0.00310 -0.00013 -0.00263 0.00166 -0.00097 0.00213 D26 -3.13926 -0.00011 -0.00323 0.00011 -0.00312 3.14081 D27 0.00955 -0.00005 -0.00166 0.00150 -0.00016 0.00939 D28 -3.13088 -0.00003 -0.00081 0.00000 -0.00081 -3.13169 D29 3.12026 -0.00007 -0.00213 0.00356 0.00143 3.12169 D30 -0.02017 -0.00005 -0.00128 0.00206 0.00078 -0.01939 D31 -0.00797 -0.00006 -0.00020 -0.00180 -0.00200 -0.00997 D32 -3.14157 0.00005 0.00053 0.00050 0.00103 -3.14054 D33 3.13245 -0.00008 -0.00105 -0.00029 -0.00134 3.13111 D34 -0.00115 0.00003 -0.00031 0.00200 0.00169 0.00054 D35 0.00398 0.00007 0.00064 0.00203 0.00267 0.00665 D36 -3.13374 0.00004 0.00208 -0.00125 0.00084 -3.13290 D37 3.13758 -0.00004 -0.00010 -0.00026 -0.00036 3.13722 D38 -0.00014 -0.00007 0.00135 -0.00354 -0.00219 -0.00233 D39 -0.00158 0.00002 0.00079 -0.00197 -0.00119 -0.00276 D40 3.14078 0.00000 0.00139 -0.00042 0.00097 -3.14144 D41 3.13616 0.00006 -0.00065 0.00129 0.00064 3.13680 D42 -0.00467 0.00003 -0.00005 0.00284 0.00279 -0.00188 D43 1.40247 -0.00037 0.00378 0.00393 0.00771 1.41018 D44 -1.67579 -0.00042 0.00194 0.00764 0.00958 -1.66622 D45 -0.64074 -0.00006 0.00592 0.00292 0.00884 -0.63190 D46 2.56418 -0.00011 0.00408 0.00662 0.01070 2.57488 D47 -2.80078 0.00050 0.00935 0.00509 0.01445 -2.78633 D48 0.40414 0.00045 0.00751 0.00880 0.01632 0.42046 D49 -3.11792 -0.00054 0.00300 -0.03919 -0.03619 3.12907 D50 -0.99512 0.00034 0.00598 -0.03603 -0.03005 -1.02517 D51 1.16740 -0.00050 0.00277 -0.03700 -0.03422 1.13317 D52 -3.08750 0.00003 0.00084 0.00219 0.00303 -3.08447 D53 0.06881 0.00005 -0.00091 0.00345 0.00253 0.07135 D54 -0.00867 0.00010 0.00271 -0.00151 0.00120 -0.00747 D55 -3.13554 0.00011 0.00096 -0.00026 0.00070 -3.13484 D56 3.08472 -0.00006 -0.00038 -0.00188 -0.00227 3.08245 D57 -0.04875 -0.00006 -0.00091 -0.00366 -0.00457 -0.05332 D58 0.00605 -0.00009 -0.00221 0.00181 -0.00040 0.00564 D59 -3.12742 -0.00009 -0.00274 0.00004 -0.00270 -3.13012 D60 0.00736 -0.00002 -0.00152 0.00147 -0.00005 0.00731 D61 -3.13569 -0.00004 -0.00143 0.00075 -0.00067 -3.13637 D62 3.13405 -0.00004 0.00025 0.00019 0.00044 3.13449 D63 -0.00901 -0.00006 0.00034 -0.00052 -0.00018 -0.00919 D64 -0.00336 -0.00006 -0.00019 -0.00170 -0.00189 -0.00525 D65 3.14116 0.00002 0.00006 0.00055 0.00061 -3.14142 D66 3.13970 -0.00005 -0.00028 -0.00099 -0.00127 3.13844 D67 0.00104 0.00004 -0.00003 0.00126 0.00123 0.00227 D68 0.00072 0.00007 0.00069 0.00200 0.00269 0.00341 D69 -3.14022 0.00003 0.00169 -0.00087 0.00082 -3.13940 D70 3.13939 -0.00001 0.00044 -0.00025 0.00019 3.13958 D71 -0.00156 -0.00005 0.00144 -0.00312 -0.00168 -0.00323 D72 -0.00210 0.00000 0.00052 -0.00206 -0.00154 -0.00364 D73 3.13132 0.00000 0.00105 -0.00027 0.00077 3.13210 D74 3.13885 0.00004 -0.00047 0.00080 0.00032 3.13917 D75 -0.01091 0.00004 0.00005 0.00258 0.00264 -0.00828 Item Value Threshold Converged? Maximum Force 0.002675 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.084456 0.001800 NO RMS Displacement 0.017912 0.001200 NO Predicted change in Energy=-7.730803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065421 0.002562 -0.038449 2 6 0 0.154807 0.005408 1.461527 3 6 0 1.195049 0.687972 2.102366 4 6 0 1.317368 0.631530 3.491450 5 6 0 0.411104 -0.114026 4.248788 6 6 0 -0.628088 -0.795268 3.611325 7 6 0 -0.754698 -0.737105 2.223250 8 1 0 -1.565577 -1.268734 1.728079 9 1 0 -1.342337 -1.371231 4.195380 10 1 0 0.507963 -0.155638 5.331189 11 1 0 2.122563 1.171731 3.984583 12 1 0 1.883963 1.279950 1.506642 13 6 0 0.938186 -1.109851 -0.636883 14 6 0 0.504220 -2.480188 -0.197213 15 6 0 -0.575193 -3.110706 -0.828465 16 6 0 -1.023437 -4.353136 -0.377663 17 6 0 -0.403318 -4.970268 0.711126 18 6 0 0.672110 -4.342863 1.344579 19 6 0 1.122521 -3.102220 0.893745 20 1 0 1.955074 -2.609193 1.393122 21 1 0 1.159770 -4.820021 2.191460 22 1 0 -0.753262 -5.938388 1.061445 23 1 0 -1.859215 -4.839620 -0.875559 24 1 0 -1.048920 -2.627329 -1.679673 25 8 0 0.813971 -0.921436 -2.056514 26 1 0 1.361645 -1.599359 -2.490328 27 1 0 1.974856 -0.913767 -0.319024 28 1 0 -0.972738 -0.195599 -0.355354 29 8 0 0.510584 1.258576 -0.538316 30 1 0 0.633820 1.115248 -1.496062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502640 0.000000 3 C 2.515737 1.399525 0.000000 4 C 3.797783 2.421603 1.395601 0.000000 5 C 4.302730 2.801566 2.421755 1.396685 0.000000 6 C 3.799782 2.423972 2.792989 2.415559 1.396556 7 C 2.516939 1.399552 2.418050 2.788360 2.418703 8 H 2.719738 2.157362 3.404386 3.877093 3.405083 9 H 4.668447 3.407422 3.880638 3.403029 2.158234 10 H 5.390166 3.889079 3.407208 2.158567 1.087523 11 H 4.667288 3.405611 2.153381 1.087813 2.156865 12 H 2.706680 2.148597 1.086245 2.163548 3.410549 13 C 1.535352 2.502162 3.286583 4.496590 5.013907 14 C 2.526222 3.008604 3.975241 4.893897 5.037292 15 C 3.275203 3.935370 5.114047 6.020614 5.977572 16 C 4.502531 4.875222 6.040281 6.730253 6.436770 17 C 5.050804 5.062802 6.042020 6.486224 6.063120 18 C 4.600387 4.380496 5.114392 5.456189 5.136692 19 C 3.409710 3.303967 3.978891 4.552683 4.548816 20 H 3.527244 3.175182 3.457161 3.913047 4.094451 21 H 5.424703 4.982722 5.508826 5.606623 5.190326 22 H 6.097122 6.026057 6.984846 7.304537 6.740778 23 H 5.277472 5.743915 6.982180 7.687323 7.331065 24 H 3.294192 4.271698 5.507307 6.554387 6.602652 25 O 2.342368 3.697317 4.475678 5.783167 6.369541 26 H 3.202820 4.432707 5.133466 6.384394 6.966019 27 H 2.136428 2.706995 3.006126 4.164125 4.893854 28 H 1.103391 2.147748 3.394169 4.552651 4.808305 29 O 1.423239 2.386709 2.786984 4.157294 4.980993 30 H 1.919839 3.195079 3.666909 5.057320 5.879117 6 7 8 9 10 6 C 0.000000 7 C 1.395051 0.000000 8 H 2.156310 1.088737 0.000000 9 H 1.087660 2.153308 2.479499 0.000000 10 H 2.158163 3.404659 4.303597 2.488240 0.000000 11 H 3.402130 3.876155 4.964882 4.303095 2.486401 12 H 3.878998 3.397729 4.294665 4.966597 4.310621 13 C 4.538662 3.344422 3.447771 5.349755 6.059167 14 C 4.315790 3.237569 3.075456 4.892282 5.997231 15 C 5.007574 3.870293 3.302975 5.371527 6.917152 16 C 5.359735 4.462359 3.773805 5.468654 7.249494 17 C 5.088448 4.508843 4.010785 5.096553 6.734692 18 C 4.406141 3.976095 3.821594 4.584283 5.783844 19 C 3.971385 3.299288 3.359115 4.469076 5.361990 20 H 3.857911 3.396570 3.782064 4.500902 4.860292 21 H 4.627212 4.509590 4.500431 4.708544 5.660320 22 H 5.741885 5.329459 4.786431 5.570231 7.298054 23 H 6.164787 5.258632 4.429039 6.165331 8.128157 24 H 5.614999 4.346530 3.704793 6.014992 7.595086 25 O 5.849774 4.561916 4.483973 6.628587 7.433589 26 H 6.468058 5.238340 5.145182 7.215418 7.999327 27 H 4.715613 3.734277 4.105034 5.620755 5.886547 28 H 4.026529 2.643855 2.417390 4.714647 5.876296 29 O 4.768058 3.634546 3.979233 5.723380 6.037475 30 H 5.597132 4.380921 4.573380 6.517690 6.945671 11 12 13 14 15 11 H 0.000000 12 H 2.491753 0.000000 13 C 5.288319 3.346691 0.000000 14 C 5.782989 4.352637 1.503150 0.000000 15 C 6.984454 5.547795 2.516037 1.400416 0.000000 16 C 7.710426 6.613262 3.799218 2.423681 1.395628 17 C 7.404036 6.702964 4.303439 2.801643 2.420300 18 C 6.283644 5.754205 3.801231 2.423813 2.792149 19 C 5.368428 4.489860 2.519194 1.399789 2.418329 20 H 4.586841 3.891449 2.720847 2.156568 3.404294 21 H 6.327982 6.180864 4.670545 3.407392 3.879665 22 H 8.207856 7.697893 5.390741 3.889039 3.405767 23 H 8.695510 7.558796 4.668361 3.407770 2.154083 24 H 7.521633 5.832772 2.709011 2.152111 1.087486 25 O 6.525996 4.322854 1.437457 2.445947 2.868935 26 H 7.083954 4.953686 1.963210 2.601810 2.966024 27 H 4.784574 2.855470 1.101893 2.152042 3.404236 28 H 5.503230 3.715510 2.136995 2.725025 2.979887 29 O 4.802357 2.463428 2.408735 3.754298 4.511511 30 H 5.679526 3.256718 2.404556 3.825044 4.445907 16 17 18 19 20 16 C 0.000000 17 C 1.396732 0.000000 18 C 2.416838 1.396941 0.000000 19 C 2.790414 2.418913 1.394746 0.000000 20 H 3.879246 3.406143 2.157305 1.088851 0.000000 21 H 3.403640 2.158056 1.087520 2.153205 2.481454 22 H 2.158020 1.087400 2.158136 3.404487 4.304490 23 H 1.087700 2.157377 3.403438 3.878112 4.966943 24 H 2.162010 3.409118 3.879575 3.400465 4.297252 25 O 4.239242 5.053184 4.826357 3.681719 4.006324 26 H 4.211325 4.972668 4.765374 3.710488 4.056243 27 H 4.563163 4.813743 4.027831 2.643220 2.409627 28 H 4.157906 4.925351 4.774421 3.794576 4.177881 29 O 5.819824 6.418320 5.911642 4.630530 4.558140 30 H 5.822417 6.555977 6.153185 4.872067 4.895361 21 22 23 24 25 21 H 0.000000 22 H 2.487442 0.000000 23 H 4.303633 2.486444 0.000000 24 H 4.967079 4.308625 2.489459 0.000000 25 O 5.776143 6.111276 4.888020 2.553907 0.000000 26 H 5.686172 5.992920 4.845690 2.743120 0.973509 27 H 4.714416 5.881763 5.515628 3.732410 2.089638 28 H 5.693780 5.919047 4.756405 2.770007 2.571598 29 O 6.694958 7.480163 6.551159 4.339932 2.673841 30 H 7.007272 7.630112 6.485422 4.107580 2.120057 26 27 28 29 30 26 H 0.000000 27 H 2.358098 0.000000 28 H 3.460925 3.034040 0.000000 29 O 3.564050 2.628927 2.085269 0.000000 30 H 2.981172 2.701980 2.366551 0.976221 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.583545 1.528521 0.530009 2 6 0 1.465763 0.320951 0.383744 3 6 0 2.526481 0.331837 -0.529179 4 6 0 3.301320 -0.813964 -0.714828 5 6 0 3.017011 -1.980065 -0.000609 6 6 0 1.959452 -1.992808 0.911408 7 6 0 1.186000 -0.847477 1.101555 8 1 0 0.362038 -0.859278 1.813100 9 1 0 1.737315 -2.894862 1.477057 10 1 0 3.622895 -2.871343 -0.146326 11 1 0 4.130227 -0.796505 -1.419061 12 1 0 2.751313 1.248754 -1.066433 13 6 0 -0.539133 1.516531 -0.517253 14 6 0 -1.445742 0.326103 -0.374417 15 6 0 -2.464363 0.331017 0.586600 16 6 0 -3.263589 -0.798672 0.767749 17 6 0 -3.045997 -1.943283 -0.002563 18 6 0 -2.029147 -1.952312 -0.960363 19 6 0 -1.231082 -0.823289 -1.143981 20 1 0 -0.432797 -0.833487 -1.884410 21 1 0 -1.856879 -2.840241 -1.564187 22 1 0 -3.669408 -2.822873 0.139282 23 1 0 -4.056192 -0.786468 1.512547 24 1 0 -2.632244 1.227968 1.178140 25 8 0 -1.225755 2.761090 -0.302997 26 1 0 -1.947780 2.812363 -0.953974 27 1 0 -0.057039 1.516724 -1.508088 28 1 0 0.100130 1.526170 1.521863 29 8 0 1.364893 2.705372 0.356444 30 1 0 0.712206 3.422826 0.245690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319017 0.4734517 0.3283907 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.6205953841 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.47D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000249 -0.000171 0.000923 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017464680 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1271104408 words. Actual scratch disk usage= 1256021912 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048478352D+00 E2= -0.2897113774D+00 alpha-beta T2 = 0.5387867924D+00 E2= -0.1565526850D+01 beta-beta T2 = 0.1048478352D+00 E2= -0.2897113774D+00 ANorm= 0.1322301956D+01 E2 = -0.2144949604D+01 EUMP2 = -0.69016241428491D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.04D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.14D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.02D-06 Max=2.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.68D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.36D-07 Max=1.41D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=3.33D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.64D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=2.42D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.38D-09 Max=9.22D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.52D-09 Max=3.98D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.15D-10 Max=1.55D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.25D-10 Max=7.89D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.94D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.62D-11 Max=5.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000056757 0.000255385 -0.000267078 2 6 -0.000376075 -0.000363131 -0.000278837 3 6 0.000199399 -0.000076092 -0.000343460 4 6 0.000426594 0.000285884 0.000164458 5 6 0.000018039 -0.000130166 0.000298207 6 6 -0.000324571 -0.000195910 0.000267132 7 6 -0.000343533 0.000066873 0.000099580 8 1 0.000055079 0.000064385 -0.000041957 9 1 0.000041482 -0.000022169 0.000023241 10 1 -0.000018891 0.000045277 0.000015181 11 1 0.000005731 -0.000008756 -0.000002261 12 1 -0.000019878 0.000226086 -0.000020968 13 6 0.000355148 0.000238591 -0.000014080 14 6 0.000130683 0.000258447 0.000135973 15 6 -0.000301696 0.000228450 -0.000295551 16 6 -0.000226913 -0.000205598 -0.000237742 17 6 -0.000155026 -0.000252167 0.000185303 18 6 0.000179383 -0.000238787 0.000236070 19 6 0.000395908 0.000027398 0.000167927 20 1 -0.000048797 0.000004350 -0.000037897 21 1 -0.000027084 0.000004169 0.000024013 22 1 0.000015564 -0.000026965 -0.000017874 23 1 -0.000031386 0.000014664 0.000031039 24 1 0.000102717 -0.000039850 -0.000066483 25 8 -0.000374539 -0.000027303 0.000065326 26 1 0.000324871 0.000042474 -0.000143849 27 1 0.000006284 -0.000227701 -0.000109907 28 1 0.000001356 0.000020649 0.000170775 29 8 -0.000124149 0.000160118 0.000551614 30 1 0.000171058 -0.000128604 -0.000557894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557894 RMS 0.000202173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000643352 RMS 0.000157878 Search for a local minimum. Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.69D-05 DEPred=-7.73D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.2436D+00 3.5281D-01 Trust test= 1.12D+00 RLast= 1.18D-01 DXMaxT set to 7.39D-01 ITU= 1 0 1 0 -1 1 1 1 0 Eigenvalues --- 0.00435 0.00504 0.00674 0.00981 0.01569 Eigenvalues --- 0.01912 0.02020 0.02815 0.02820 0.02827 Eigenvalues --- 0.02835 0.02845 0.02848 0.02851 0.02854 Eigenvalues --- 0.02857 0.02860 0.02862 0.02862 0.02864 Eigenvalues --- 0.02866 0.02867 0.02957 0.05019 0.05380 Eigenvalues --- 0.05571 0.06307 0.07796 0.08477 0.15863 Eigenvalues --- 0.15960 0.15992 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16053 Eigenvalues --- 0.16735 0.17187 0.17702 0.20158 0.21994 Eigenvalues --- 0.22001 0.22003 0.22004 0.22900 0.23471 Eigenvalues --- 0.23545 0.24935 0.25435 0.30426 0.31059 Eigenvalues --- 0.31835 0.31874 0.32591 0.33211 0.33235 Eigenvalues --- 0.33252 0.33257 0.33269 0.33298 0.33325 Eigenvalues --- 0.33364 0.33393 0.33679 0.44230 0.44692 Eigenvalues --- 0.50449 0.50475 0.50511 0.50613 0.55665 Eigenvalues --- 0.56195 0.56501 0.56527 0.56696 0.56747 Eigenvalues --- 0.56882 0.57221 0.59463 0.59934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.86712957D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30474 -0.21341 -0.12150 0.03018 Iteration 1 RMS(Cart)= 0.01070653 RMS(Int)= 0.00005487 Iteration 2 RMS(Cart)= 0.00006955 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83958 0.00016 0.00038 -0.00023 0.00015 2.83972 R2 2.90139 0.00037 0.00080 0.00019 0.00100 2.90239 R3 2.08511 -0.00005 -0.00015 -0.00024 -0.00038 2.08472 R4 2.68953 0.00004 0.00005 0.00036 0.00041 2.68994 R5 2.64472 0.00030 -0.00035 0.00066 0.00031 2.64503 R6 2.64477 0.00039 0.00010 0.00077 0.00088 2.64564 R7 2.63730 0.00035 0.00005 0.00073 0.00078 2.63808 R8 2.05271 0.00012 0.00000 0.00040 0.00040 2.05311 R9 2.63935 0.00043 -0.00016 0.00102 0.00086 2.64021 R10 2.05567 0.00000 -0.00008 -0.00008 -0.00016 2.05551 R11 2.63911 0.00037 0.00004 0.00085 0.00089 2.64000 R12 2.05512 0.00001 -0.00009 -0.00003 -0.00013 2.05499 R13 2.63626 0.00043 -0.00012 0.00097 0.00086 2.63712 R14 2.05538 0.00000 -0.00007 -0.00009 -0.00017 2.05521 R15 2.05742 -0.00005 -0.00015 -0.00017 -0.00033 2.05709 R16 2.84054 0.00023 0.00054 0.00014 0.00068 2.84122 R17 2.71640 0.00008 -0.00052 0.00069 0.00017 2.71657 R18 2.08228 -0.00007 0.00000 -0.00032 -0.00031 2.08196 R19 2.64640 0.00041 -0.00038 0.00098 0.00060 2.64700 R20 2.64522 0.00043 0.00000 0.00090 0.00090 2.64612 R21 2.63735 0.00036 0.00004 0.00077 0.00081 2.63816 R22 2.05505 -0.00001 -0.00007 -0.00009 -0.00016 2.05489 R23 2.63944 0.00037 -0.00010 0.00085 0.00074 2.64019 R24 2.05546 0.00000 -0.00009 -0.00006 -0.00015 2.05531 R25 2.63984 0.00035 0.00000 0.00079 0.00079 2.64062 R26 2.05489 0.00001 -0.00008 -0.00003 -0.00012 2.05477 R27 2.63569 0.00042 -0.00008 0.00095 0.00086 2.63655 R28 2.05511 0.00000 -0.00008 -0.00007 -0.00015 2.05497 R29 2.05763 -0.00005 -0.00009 -0.00020 -0.00030 2.05733 R30 1.83967 0.00022 -0.00009 0.00055 0.00046 1.84013 R31 1.84479 0.00059 -0.00013 0.00133 0.00121 1.84600 A1 1.93546 0.00019 0.00109 -0.00243 -0.00134 1.93413 A2 1.92092 -0.00010 0.00007 -0.00058 -0.00051 1.92041 A3 1.90744 -0.00006 -0.00024 -0.00038 -0.00063 1.90681 A4 1.86792 0.00008 0.00076 0.00090 0.00166 1.86958 A5 1.90150 -0.00018 -0.00040 0.00017 -0.00023 1.90127 A6 1.93041 0.00007 -0.00127 0.00236 0.00109 1.93149 A7 2.09696 -0.00061 0.00006 -0.00287 -0.00281 2.09415 A8 2.09860 0.00064 -0.00009 0.00287 0.00278 2.10138 A9 2.08582 -0.00004 -0.00003 0.00007 0.00005 2.08587 A10 2.09576 0.00008 0.00007 0.00019 0.00027 2.09603 A11 2.07838 -0.00001 -0.00005 0.00003 -0.00002 2.07836 A12 2.10868 -0.00008 -0.00001 -0.00031 -0.00032 2.10836 A13 2.09951 -0.00007 -0.00002 -0.00037 -0.00039 2.09912 A14 2.08978 0.00003 -0.00003 0.00014 0.00012 2.08990 A15 2.09389 0.00003 0.00005 0.00023 0.00027 2.09416 A16 2.08945 0.00004 -0.00001 0.00037 0.00035 2.08981 A17 2.09708 -0.00003 0.00000 -0.00027 -0.00027 2.09681 A18 2.09660 -0.00001 0.00001 -0.00012 -0.00011 2.09649 A19 2.09597 -0.00005 -0.00002 -0.00030 -0.00032 2.09566 A20 2.09653 -0.00001 -0.00006 -0.00012 -0.00018 2.09635 A21 2.09068 0.00006 0.00008 0.00042 0.00050 2.09118 A22 2.09981 0.00003 0.00000 0.00003 0.00003 2.09984 A23 2.08924 -0.00009 0.00004 -0.00081 -0.00077 2.08847 A24 2.09413 0.00006 -0.00004 0.00078 0.00074 2.09488 A25 1.96318 0.00016 0.00162 -0.00192 -0.00030 1.96288 A26 1.81404 -0.00018 -0.00064 0.00000 -0.00064 1.81340 A27 1.86861 0.00010 0.00013 0.00124 0.00137 1.86998 A28 1.96429 0.00000 -0.00026 0.00022 -0.00004 1.96425 A29 1.92780 -0.00009 0.00011 -0.00039 -0.00028 1.92752 A30 1.92076 0.00001 -0.00100 0.00095 -0.00004 1.92072 A31 2.09571 -0.00026 -0.00013 -0.00122 -0.00135 2.09436 A32 2.10082 0.00028 0.00007 0.00111 0.00118 2.10200 A33 2.08484 -0.00002 0.00002 0.00020 0.00022 2.08506 A34 2.09760 0.00001 0.00001 -0.00010 -0.00009 2.09751 A35 2.08112 -0.00004 -0.00005 -0.00027 -0.00033 2.08079 A36 2.10438 0.00002 0.00004 0.00034 0.00038 2.10476 A37 2.09733 0.00000 0.00002 -0.00006 -0.00003 2.09730 A38 2.09104 0.00001 -0.00005 0.00006 0.00001 2.09105 A39 2.09481 0.00000 0.00002 0.00000 0.00002 2.09483 A40 2.09074 0.00002 -0.00004 0.00016 0.00012 2.09086 A41 2.09627 -0.00001 0.00001 -0.00009 -0.00008 2.09619 A42 2.09616 -0.00001 0.00003 -0.00008 -0.00005 2.09611 A43 2.09617 0.00000 -0.00005 0.00000 -0.00005 2.09613 A44 2.09586 -0.00001 0.00000 -0.00010 -0.00010 2.09576 A45 2.09115 0.00001 0.00004 0.00010 0.00014 2.09129 A46 2.09966 -0.00002 0.00003 -0.00020 -0.00017 2.09949 A47 2.08745 -0.00002 0.00012 -0.00030 -0.00018 2.08726 A48 2.09606 0.00004 -0.00014 0.00049 0.00035 2.09641 A49 1.87570 0.00010 -0.00017 0.00087 0.00070 1.87640 A50 1.82811 -0.00003 0.00035 -0.00080 -0.00045 1.82766 D1 1.48430 -0.00013 -0.00189 -0.01333 -0.01522 1.46908 D2 -1.59253 -0.00017 -0.00086 -0.01464 -0.01550 -1.60803 D3 -2.73538 0.00003 -0.00023 -0.01408 -0.01431 -2.74968 D4 0.47098 -0.00002 0.00079 -0.01539 -0.01459 0.45639 D5 -0.61220 0.00001 -0.00191 -0.01178 -0.01369 -0.62590 D6 2.59415 -0.00004 -0.00089 -0.01308 -0.01398 2.58018 D7 1.07660 0.00009 0.00102 0.00091 0.00193 1.07853 D8 -3.07691 0.00007 0.00119 0.00012 0.00130 -3.07560 D9 -1.04416 0.00004 -0.00019 0.00173 0.00155 -1.04261 D10 -1.01879 0.00005 -0.00016 0.00245 0.00230 -1.01650 D11 1.11088 0.00003 0.00001 0.00166 0.00167 1.11255 D12 -3.13955 -0.00001 -0.00137 0.00327 0.00191 -3.13765 D13 -3.10655 0.00002 0.00114 -0.00096 0.00018 -3.10637 D14 -0.97687 0.00000 0.00130 -0.00175 -0.00045 -0.97732 D15 1.05588 -0.00003 -0.00007 -0.00014 -0.00021 1.05567 D16 2.90819 0.00001 -0.00556 -0.00797 -0.01352 2.89466 D17 0.79096 -0.00008 -0.00649 -0.00487 -0.01136 0.77960 D18 -1.25757 -0.00011 -0.00644 -0.00744 -0.01388 -1.27145 D19 -3.08273 -0.00001 0.00111 0.00020 0.00131 -3.08142 D20 0.08765 0.00006 0.00059 0.00348 0.00407 0.09172 D21 -0.00542 0.00006 0.00009 0.00160 0.00169 -0.00373 D22 -3.11823 0.00013 -0.00043 0.00488 0.00445 -3.11378 D23 3.07937 -0.00004 -0.00099 -0.00080 -0.00179 3.07758 D24 -0.06513 -0.00001 -0.00134 0.00071 -0.00063 -0.06576 D25 0.00213 -0.00006 0.00002 -0.00199 -0.00197 0.00016 D26 3.14081 -0.00003 -0.00033 -0.00048 -0.00080 3.14001 D27 0.00939 -0.00002 0.00019 -0.00016 0.00003 0.00942 D28 -3.13169 0.00000 -0.00012 0.00053 0.00042 -3.13128 D29 3.12169 -0.00009 0.00072 -0.00349 -0.00277 3.11892 D30 -0.01939 -0.00007 0.00041 -0.00280 -0.00239 -0.02178 D31 -0.00997 -0.00002 -0.00057 -0.00092 -0.00149 -0.01147 D32 -3.14054 0.00002 0.00022 0.00075 0.00097 -3.13957 D33 3.13111 -0.00005 -0.00026 -0.00161 -0.00188 3.12923 D34 0.00054 0.00000 0.00053 0.00005 0.00058 0.00112 D35 0.00665 0.00003 0.00068 0.00054 0.00122 0.00787 D36 -3.13290 0.00001 -0.00016 -0.00004 -0.00020 -3.13310 D37 3.13722 -0.00002 -0.00012 -0.00113 -0.00124 3.13598 D38 -0.00233 -0.00004 -0.00096 -0.00170 -0.00266 -0.00499 D39 -0.00276 0.00002 -0.00040 0.00092 0.00052 -0.00225 D40 -3.14144 -0.00001 -0.00005 -0.00059 -0.00065 3.14110 D41 3.13680 0.00003 0.00043 0.00150 0.00193 3.13873 D42 -0.00188 0.00001 0.00078 -0.00002 0.00076 -0.00111 D43 1.41018 -0.00007 0.00131 0.00103 0.00233 1.41252 D44 -1.66622 -0.00012 0.00193 -0.00047 0.00146 -1.66475 D45 -0.63190 0.00004 0.00121 0.00217 0.00338 -0.62852 D46 2.57488 0.00000 0.00183 0.00068 0.00251 2.57740 D47 -2.78633 0.00010 0.00261 0.00106 0.00368 -2.78265 D48 0.42046 0.00006 0.00324 -0.00043 0.00281 0.42326 D49 3.12907 -0.00018 -0.01046 -0.01094 -0.02141 3.10766 D50 -1.02517 -0.00010 -0.00906 -0.01315 -0.02221 -1.04738 D51 1.13317 -0.00021 -0.00985 -0.01279 -0.02264 1.11054 D52 -3.08447 -0.00002 0.00058 -0.00088 -0.00030 -3.08477 D53 0.07135 0.00003 0.00086 0.00165 0.00251 0.07386 D54 -0.00747 0.00003 -0.00004 0.00063 0.00060 -0.00687 D55 -3.13484 0.00008 0.00024 0.00317 0.00341 -3.13143 D56 3.08245 0.00000 -0.00047 0.00029 -0.00018 3.08227 D57 -0.05332 0.00002 -0.00088 0.00153 0.00064 -0.05268 D58 0.00564 -0.00004 0.00015 -0.00114 -0.00098 0.00466 D59 -3.13012 -0.00001 -0.00026 0.00010 -0.00016 -3.13029 D60 0.00731 0.00000 0.00023 0.00054 0.00077 0.00808 D61 -3.13637 -0.00001 0.00006 -0.00031 -0.00025 -3.13662 D62 3.13449 -0.00005 -0.00005 -0.00204 -0.00209 3.13240 D63 -0.00919 -0.00006 -0.00022 -0.00289 -0.00311 -0.01229 D64 -0.00525 -0.00003 -0.00054 -0.00121 -0.00175 -0.00700 D65 -3.14142 0.00000 0.00020 -0.00005 0.00014 -3.14127 D66 3.13844 -0.00002 -0.00037 -0.00036 -0.00073 3.13771 D67 0.00227 0.00002 0.00036 0.00080 0.00116 0.00343 D68 0.00341 0.00003 0.00065 0.00071 0.00136 0.00477 D69 -3.13940 0.00000 -0.00009 -0.00013 -0.00022 -3.13963 D70 3.13958 -0.00001 -0.00008 -0.00045 -0.00053 3.13905 D71 -0.00323 -0.00003 -0.00083 -0.00129 -0.00211 -0.00535 D72 -0.00364 0.00001 -0.00046 0.00047 0.00000 -0.00364 D73 3.13210 -0.00002 -0.00005 -0.00077 -0.00082 3.13127 D74 3.13917 0.00003 0.00028 0.00130 0.00159 3.14076 D75 -0.00828 0.00001 0.00070 0.00006 0.00076 -0.00752 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037729 0.001800 NO RMS Displacement 0.010710 0.001200 NO Predicted change in Energy=-1.474986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057484 0.001467 -0.037807 2 6 0 0.148501 0.004547 1.462147 3 6 0 1.198515 0.677181 2.097888 4 6 0 1.326187 0.621604 3.486939 5 6 0 0.414900 -0.113703 4.249091 6 6 0 -0.635394 -0.783839 3.617038 7 6 0 -0.767141 -0.725945 2.228973 8 1 0 -1.585541 -1.248769 1.737190 9 1 0 -1.352850 -1.351504 4.205109 10 1 0 0.515285 -0.153981 5.331154 11 1 0 2.138725 1.154383 3.975903 12 1 0 1.889754 1.263318 1.498701 13 6 0 0.934984 -1.108282 -0.635616 14 6 0 0.504697 -2.480289 -0.196311 15 6 0 -0.570673 -3.114007 -0.831951 16 6 0 -1.016835 -4.358357 -0.383058 17 6 0 -0.399192 -4.973633 0.708690 18 6 0 0.673030 -4.343543 1.345822 19 6 0 1.121712 -3.101158 0.896650 20 1 0 1.950841 -2.605591 1.398857 21 1 0 1.158307 -4.819164 2.194834 22 1 0 -0.747334 -5.942960 1.057271 23 1 0 -1.849349 -4.847143 -0.883988 24 1 0 -1.040746 -2.632756 -1.686275 25 8 0 0.810512 -0.919874 -2.055316 26 1 0 1.376100 -1.583001 -2.489563 27 1 0 1.970988 -0.909781 -0.317660 28 1 0 -0.980358 -0.199958 -0.352989 29 8 0 0.499132 1.259075 -0.537399 30 1 0 0.633973 1.112696 -1.493770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502717 0.000000 3 C 2.513908 1.399690 0.000000 4 C 3.797106 2.422289 1.396013 0.000000 5 C 4.303313 2.802143 2.422235 1.397138 0.000000 6 C 3.801931 2.424788 2.793854 2.416608 1.397029 7 C 2.519410 1.400015 2.418626 2.789335 2.419285 8 H 2.722725 2.157163 3.404461 3.877896 3.405846 9 H 4.671392 3.408338 3.881418 3.403845 2.158478 10 H 5.390686 3.889585 3.407586 2.158755 1.087456 11 H 4.665903 3.406183 2.153754 1.087730 2.157370 12 H 2.703764 2.148907 1.086459 2.163908 3.411162 13 C 1.535879 2.501510 3.275571 4.487873 5.011989 14 C 2.526705 3.008616 3.964133 4.884969 5.036903 15 C 3.275885 3.937699 5.107552 6.017116 5.982488 16 C 4.503490 4.878291 6.034858 6.728049 6.443893 17 C 5.051478 5.064577 6.034421 6.480917 6.067628 18 C 4.601352 4.381158 5.103862 5.446438 5.136842 19 C 3.410582 3.303381 3.965440 4.539864 4.545693 20 H 3.527826 3.172578 3.439655 3.894235 4.085639 21 H 5.425402 4.982441 5.497347 5.594611 5.187869 22 H 6.097798 6.028207 6.978215 7.300430 6.746758 23 H 5.278357 5.747578 6.978483 7.687407 7.340353 24 H 3.295859 4.275774 5.503623 6.554036 6.610076 25 O 2.342277 3.696669 4.466568 5.775696 6.368042 26 H 3.203185 4.432079 5.117095 6.370349 6.963634 27 H 2.137800 2.706505 2.991661 4.151612 4.889823 28 H 1.103189 2.147292 3.394651 4.554136 4.809711 29 O 1.423455 2.386413 2.787916 4.157606 4.980171 30 H 1.920155 3.193920 3.661746 5.052504 5.876436 6 7 8 9 10 6 C 0.000000 7 C 1.395505 0.000000 8 H 2.157028 1.088565 0.000000 9 H 1.087573 2.153948 2.480993 0.000000 10 H 2.158466 3.405185 4.304487 2.488366 0.000000 11 H 3.403120 3.877042 4.965595 4.303847 2.486781 12 H 3.880023 3.398464 4.294780 4.967536 4.311102 13 C 4.544933 3.353995 3.464533 5.359660 6.057159 14 C 4.326590 3.252276 3.102283 4.908882 5.997057 15 C 5.022686 3.887248 3.333100 5.393532 6.922783 16 C 5.378053 4.481012 3.806366 5.495939 7.257851 17 C 5.105747 4.526532 4.042258 5.123887 6.740363 18 C 4.420621 3.992626 3.851226 4.607820 5.784478 19 C 3.982197 3.314285 3.386306 4.486718 5.358958 20 H 3.863640 3.407284 3.802819 4.512444 4.851203 21 H 4.639383 4.523600 4.526131 4.729881 5.658083 22 H 5.760335 5.347010 4.816670 5.599732 7.305652 23 H 6.184122 5.276928 4.459649 6.193941 8.139119 24 H 5.630980 4.363480 3.732604 6.037170 7.603281 25 O 5.855318 4.569653 4.498037 6.637722 7.431937 26 H 6.478838 5.252867 5.171892 7.233214 7.996669 27 H 4.721328 3.743860 4.121434 5.630138 5.882126 28 H 4.027534 2.643605 2.415594 4.716043 5.877800 29 O 4.766550 3.632708 3.976040 5.721568 6.036299 30 H 5.597186 4.382070 4.576227 6.518970 6.942488 11 12 13 14 15 11 H 0.000000 12 H 2.492064 0.000000 13 C 5.275865 3.330371 0.000000 14 C 5.769598 4.336593 1.503510 0.000000 15 C 6.976779 5.535938 2.515648 1.400735 0.000000 16 C 7.703792 6.602462 3.799523 2.424268 1.396056 17 C 7.393800 6.690511 4.304431 2.802285 2.420989 18 C 6.268395 5.739397 3.802845 2.424505 2.793072 19 C 5.350303 4.472247 2.520765 1.400267 2.419172 20 H 4.562222 3.870678 2.722679 2.156755 3.404853 21 H 6.310046 6.165728 4.672469 3.408096 3.880511 22 H 8.198782 7.686321 5.391676 3.889619 3.406368 23 H 8.691467 7.549558 4.668328 3.408288 2.154410 24 H 7.517428 5.823341 2.707659 2.152123 1.087401 25 O 6.514775 4.308378 1.437546 2.446287 2.866795 26 H 7.062373 4.926623 1.963940 2.612178 2.980198 27 H 4.766927 2.833394 1.101727 2.152030 3.403402 28 H 5.504745 3.715840 2.138566 2.725774 2.981430 29 O 4.803033 2.465674 2.409147 3.754892 4.511661 30 H 5.673036 3.248777 2.399954 3.822258 4.444569 16 17 18 19 20 16 C 0.000000 17 C 1.397126 0.000000 18 C 2.417621 1.397358 0.000000 19 C 2.791341 2.419637 1.395204 0.000000 20 H 3.880015 3.406848 2.157798 1.088694 0.000000 21 H 3.404279 2.158308 1.087443 2.153641 2.482256 22 H 2.158274 1.087339 2.158432 3.405139 4.305213 23 H 1.087622 2.157678 3.404124 3.878961 4.967634 24 H 2.162555 3.409861 3.880391 3.401048 4.297485 25 O 4.237783 5.053323 4.827851 3.683604 4.009152 26 H 4.226831 4.987672 4.777560 3.719670 4.061506 27 H 4.563337 4.815189 4.030210 2.645364 2.413008 28 H 4.158668 4.924722 4.773777 3.794371 4.177075 29 O 5.820440 6.419219 5.913213 4.632033 4.559845 30 H 5.821621 6.554514 6.151045 4.869143 4.891532 21 22 23 24 25 21 H 0.000000 22 H 2.487657 0.000000 23 H 4.304175 2.486712 0.000000 24 H 4.967819 4.309360 2.490183 0.000000 25 O 5.778339 6.111176 4.885725 2.548983 0.000000 26 H 5.697698 6.008181 4.861688 2.754705 0.973754 27 H 4.717664 5.883247 5.515299 3.729919 2.089558 28 H 5.692306 5.918210 4.757461 2.774853 2.573599 29 O 6.696611 7.481040 6.551442 4.340218 2.673733 30 H 7.004833 7.628768 6.485245 4.107329 2.116091 26 27 28 29 30 26 H 0.000000 27 H 2.350378 0.000000 28 H 3.468523 3.035710 0.000000 29 O 3.557725 2.630319 2.086066 0.000000 30 H 2.968019 2.694672 2.372868 0.976859 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.580491 1.528457 0.533297 2 6 0 1.464849 0.322422 0.386501 3 6 0 2.514906 0.333409 -0.538913 4 6 0 3.292742 -0.810200 -0.728604 5 6 0 3.021429 -1.974414 -0.005423 6 6 0 1.975480 -1.987034 0.920602 7 6 0 1.199531 -0.843503 1.114695 8 1 0 0.384414 -0.854285 1.836111 9 1 0 1.763969 -2.887543 1.492581 10 1 0 3.629907 -2.863448 -0.153524 11 1 0 4.113438 -0.792349 -1.442254 12 1 0 2.731298 1.249641 -1.081210 13 6 0 -0.540194 1.514615 -0.516845 14 6 0 -1.445820 0.322876 -0.374928 15 6 0 -2.467946 0.330126 0.582810 16 6 0 -3.267554 -0.799753 0.764397 17 6 0 -3.046136 -1.947015 -0.001582 18 6 0 -2.026482 -1.957971 -0.956986 19 6 0 -1.228277 -0.828613 -1.141411 20 1 0 -0.427581 -0.840144 -1.878979 21 1 0 -1.851332 -2.847840 -1.556976 22 1 0 -3.669732 -2.826361 0.140491 23 1 0 -4.062515 -0.785923 1.506535 24 1 0 -2.639612 1.229653 1.169174 25 8 0 -1.228624 2.758458 -0.303640 26 1 0 -1.937412 2.818744 -0.968607 27 1 0 -0.057298 1.515107 -1.507104 28 1 0 0.096607 1.523798 1.524690 29 8 0 1.360753 2.706424 0.360642 30 1 0 0.706711 3.421474 0.237404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7312767 0.4729359 0.3284227 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.3061600490 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000398 -0.000417 -0.000788 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017383841 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270525860 words. Actual scratch disk usage= 1255409572 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048718572D+00 E2= -0.2897068651D+00 alpha-beta T2 = 0.5389649071D+00 E2= -0.1565634740D+01 beta-beta T2 = 0.1048718572D+00 E2= -0.2897068651D+00 ANorm= 0.1322387470D+01 E2 = -0.2145048470D+01 EUMP2 = -0.69016243231155D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.31D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.14D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.03D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.01D-06 Max=2.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.71D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.33D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=2.51D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.40D-09 Max=9.43D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.53D-09 Max=4.14D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.20D-10 Max=1.59D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.26D-10 Max=7.67D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.96D-11 Max=1.92D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.63D-11 Max=5.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000306443 0.000144715 0.000023851 2 6 -0.000379224 -0.000292147 0.000090602 3 6 0.000180406 -0.000003138 0.000154799 4 6 0.000011170 0.000058085 -0.000112276 5 6 -0.000095868 -0.000033246 -0.000080298 6 6 0.000117068 0.000059086 -0.000016258 7 6 0.000193118 0.000190961 0.000006136 8 1 -0.000047219 -0.000049659 -0.000052837 9 1 -0.000038498 -0.000005604 0.000021378 10 1 0.000008183 -0.000015020 0.000058296 11 1 0.000043835 -0.000006925 0.000040172 12 1 -0.000047437 0.000061540 0.000038960 13 6 -0.000065764 0.000130599 0.000040108 14 6 -0.000001056 0.000001030 0.000096702 15 6 -0.000110002 -0.000130843 0.000029944 16 6 0.000104908 0.000060887 -0.000026449 17 6 0.000047050 0.000081505 -0.000005438 18 6 -0.000081575 0.000027971 -0.000092867 19 6 -0.000082265 -0.000024605 -0.000044253 20 1 0.000041725 0.000029599 0.000040296 21 1 0.000036473 -0.000024312 0.000031830 22 1 -0.000012115 -0.000049478 0.000018983 23 1 -0.000059473 -0.000019189 0.000000617 24 1 0.000015344 -0.000005777 -0.000023145 25 8 -0.000057923 -0.000086152 -0.000112261 26 1 0.000102321 0.000109661 0.000012304 27 1 0.000016376 -0.000079180 -0.000015185 28 1 -0.000021450 -0.000025377 -0.000065251 29 8 -0.000051782 -0.000055154 0.000015197 30 1 -0.000072770 -0.000049836 -0.000073658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379224 RMS 0.000092015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000228576 RMS 0.000047380 Search for a local minimum. Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.80D-05 DEPred=-1.47D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.2436D+00 1.7709D-01 Trust test= 1.22D+00 RLast= 5.90D-02 DXMaxT set to 7.39D-01 ITU= 1 1 0 1 0 -1 1 1 1 0 Eigenvalues --- 0.00369 0.00443 0.00626 0.01013 0.01687 Eigenvalues --- 0.01911 0.02016 0.02799 0.02817 0.02829 Eigenvalues --- 0.02834 0.02843 0.02847 0.02849 0.02855 Eigenvalues --- 0.02860 0.02861 0.02862 0.02864 0.02866 Eigenvalues --- 0.02866 0.02877 0.02921 0.05022 0.05452 Eigenvalues --- 0.05665 0.06303 0.07848 0.08568 0.15862 Eigenvalues --- 0.15938 0.15988 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16072 Eigenvalues --- 0.16707 0.17177 0.17657 0.20222 0.21970 Eigenvalues --- 0.22001 0.22003 0.22016 0.22492 0.23466 Eigenvalues --- 0.23508 0.24931 0.25618 0.30609 0.31019 Eigenvalues --- 0.31745 0.31868 0.32055 0.33212 0.33235 Eigenvalues --- 0.33252 0.33257 0.33272 0.33321 0.33325 Eigenvalues --- 0.33392 0.33538 0.33842 0.44385 0.44793 Eigenvalues --- 0.50462 0.50529 0.50543 0.50748 0.55275 Eigenvalues --- 0.56213 0.56522 0.56603 0.56742 0.56856 Eigenvalues --- 0.56895 0.58471 0.59436 0.60417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.00810537D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06382 0.10165 -0.08023 -0.09537 0.01013 Iteration 1 RMS(Cart)= 0.00385564 RMS(Int)= 0.00002008 Iteration 2 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83972 0.00015 0.00006 0.00044 0.00049 2.84022 R2 2.90239 -0.00006 0.00005 0.00012 0.00017 2.90256 R3 2.08472 0.00004 -0.00007 0.00016 0.00009 2.08481 R4 2.68994 -0.00011 0.00010 -0.00037 -0.00027 2.68967 R5 2.64503 0.00023 -0.00027 0.00048 0.00021 2.64524 R6 2.64564 -0.00021 0.00006 -0.00039 -0.00033 2.64531 R7 2.63808 -0.00008 0.00003 -0.00009 -0.00007 2.63802 R8 2.05311 -0.00002 0.00006 -0.00014 -0.00007 2.05304 R9 2.64021 0.00001 -0.00010 0.00007 -0.00004 2.64017 R10 2.05551 0.00005 -0.00003 0.00014 0.00011 2.05562 R11 2.64000 -0.00008 0.00004 -0.00013 -0.00008 2.63992 R12 2.05499 0.00006 -0.00004 0.00020 0.00015 2.05514 R13 2.63712 -0.00001 -0.00008 -0.00001 -0.00009 2.63703 R14 2.05521 0.00004 -0.00003 0.00012 0.00009 2.05531 R15 2.05709 0.00008 -0.00007 0.00028 0.00021 2.05730 R16 2.84122 0.00009 0.00019 0.00030 0.00049 2.84171 R17 2.71657 0.00010 -0.00026 0.00041 0.00014 2.71671 R18 2.08196 0.00000 0.00003 -0.00003 0.00000 2.08196 R19 2.64700 0.00010 -0.00027 0.00023 -0.00004 2.64696 R20 2.64612 -0.00005 -0.00003 -0.00002 -0.00005 2.64607 R21 2.63816 -0.00007 0.00002 -0.00010 -0.00008 2.63809 R22 2.05489 0.00001 -0.00002 -0.00003 -0.00005 2.05484 R23 2.64019 -0.00003 -0.00006 -0.00005 -0.00011 2.64007 R24 2.05531 0.00005 -0.00004 0.00017 0.00013 2.05544 R25 2.64062 -0.00006 0.00000 -0.00009 -0.00009 2.64054 R26 2.05477 0.00005 -0.00004 0.00017 0.00014 2.05491 R27 2.63655 -0.00003 -0.00005 -0.00005 -0.00010 2.63645 R28 2.05497 0.00005 -0.00004 0.00016 0.00013 2.05509 R29 2.05733 0.00006 -0.00003 0.00019 0.00016 2.05749 R30 1.84013 -0.00002 -0.00006 -0.00001 -0.00007 1.84006 R31 1.84600 0.00007 -0.00004 0.00013 0.00009 1.84609 A1 1.93413 0.00001 -0.00019 0.00045 0.00026 1.93439 A2 1.92041 0.00001 0.00012 -0.00025 -0.00012 1.92028 A3 1.90681 0.00008 0.00006 0.00090 0.00096 1.90777 A4 1.86958 -0.00003 0.00048 -0.00089 -0.00041 1.86917 A5 1.90127 -0.00002 0.00003 0.00005 0.00008 1.90135 A6 1.93149 -0.00005 -0.00051 -0.00029 -0.00080 1.93069 A7 2.09415 -0.00002 0.00003 -0.00024 -0.00020 2.09395 A8 2.10138 0.00007 -0.00011 0.00036 0.00026 2.10164 A9 2.08587 -0.00005 0.00003 -0.00012 -0.00009 2.08578 A10 2.09603 0.00002 0.00003 0.00012 0.00016 2.09618 A11 2.07836 0.00001 0.00002 -0.00007 -0.00005 2.07831 A12 2.10836 -0.00004 -0.00005 -0.00009 -0.00013 2.10823 A13 2.09912 -0.00005 -0.00003 -0.00016 -0.00019 2.09893 A14 2.08990 0.00005 -0.00002 0.00024 0.00022 2.09012 A15 2.09416 0.00000 0.00005 -0.00008 -0.00003 2.09413 A16 2.08981 0.00000 0.00002 -0.00001 0.00002 2.08982 A17 2.09681 0.00000 -0.00002 0.00005 0.00003 2.09684 A18 2.09649 -0.00001 -0.00001 -0.00005 -0.00006 2.09643 A19 2.09566 0.00004 -0.00005 0.00016 0.00011 2.09577 A20 2.09635 -0.00002 -0.00004 -0.00006 -0.00010 2.09625 A21 2.09118 -0.00002 0.00009 -0.00010 -0.00001 2.09116 A22 2.09984 0.00003 -0.00001 0.00000 -0.00001 2.09983 A23 2.08847 -0.00003 -0.00002 -0.00012 -0.00014 2.08833 A24 2.09488 0.00000 0.00003 0.00012 0.00015 2.09502 A25 1.96288 -0.00004 0.00031 -0.00007 0.00025 1.96313 A26 1.81340 0.00004 -0.00004 0.00036 0.00031 1.81371 A27 1.86998 0.00001 -0.00008 0.00013 0.00005 1.87003 A28 1.96425 0.00002 0.00007 0.00004 0.00011 1.96436 A29 1.92752 0.00001 0.00010 -0.00049 -0.00039 1.92713 A30 1.92072 -0.00004 -0.00038 0.00009 -0.00030 1.92042 A31 2.09436 0.00005 -0.00010 0.00027 0.00017 2.09453 A32 2.10200 -0.00001 0.00000 -0.00017 -0.00017 2.10183 A33 2.08506 -0.00003 0.00007 -0.00008 -0.00001 2.08505 A34 2.09751 0.00001 -0.00003 0.00005 0.00002 2.09753 A35 2.08079 -0.00001 -0.00002 -0.00012 -0.00013 2.08066 A36 2.10476 0.00000 0.00004 0.00006 0.00010 2.10485 A37 2.09730 -0.00001 0.00001 -0.00002 -0.00001 2.09729 A38 2.09105 0.00001 -0.00003 0.00008 0.00005 2.09110 A39 2.09483 -0.00001 0.00002 -0.00006 -0.00004 2.09479 A40 2.09086 0.00000 0.00000 -0.00003 -0.00003 2.09083 A41 2.09619 0.00000 0.00000 0.00005 0.00005 2.09624 A42 2.09611 -0.00001 0.00001 -0.00002 -0.00002 2.09609 A43 2.09613 0.00003 -0.00005 0.00014 0.00009 2.09621 A44 2.09576 -0.00001 0.00000 0.00000 0.00000 2.09576 A45 2.09129 -0.00002 0.00005 -0.00013 -0.00009 2.09121 A46 2.09949 0.00000 0.00000 -0.00006 -0.00007 2.09942 A47 2.08726 0.00001 0.00006 0.00009 0.00016 2.08742 A48 2.09641 -0.00001 -0.00006 -0.00003 -0.00008 2.09632 A49 1.87640 0.00000 -0.00006 0.00025 0.00019 1.87659 A50 1.82766 -0.00011 0.00010 -0.00106 -0.00096 1.82670 D1 1.46908 0.00003 -0.00411 0.00279 -0.00132 1.46777 D2 -1.60803 0.00002 -0.00324 0.00268 -0.00056 -1.60859 D3 -2.74968 0.00000 -0.00355 0.00181 -0.00174 -2.75142 D4 0.45639 -0.00001 -0.00268 0.00170 -0.00098 0.45541 D5 -0.62590 -0.00001 -0.00406 0.00187 -0.00219 -0.62809 D6 2.58018 -0.00001 -0.00319 0.00176 -0.00144 2.57874 D7 1.07853 -0.00001 0.00239 -0.00094 0.00145 1.07999 D8 -3.07560 0.00002 0.00262 -0.00069 0.00192 -3.07368 D9 -1.04261 0.00000 0.00213 -0.00037 0.00176 -1.04086 D10 -1.01650 -0.00001 0.00205 -0.00034 0.00171 -1.01479 D11 1.11255 0.00002 0.00228 -0.00010 0.00218 1.11473 D12 -3.13765 0.00000 0.00179 0.00022 0.00201 -3.13563 D13 -3.10637 0.00008 0.00237 0.00049 0.00286 -3.10351 D14 -0.97732 0.00011 0.00260 0.00073 0.00333 -0.97399 D15 1.05567 0.00009 0.00211 0.00105 0.00316 1.05883 D16 2.89466 0.00005 -0.00525 0.00222 -0.00303 2.89164 D17 0.77960 0.00000 -0.00507 0.00109 -0.00399 0.77562 D18 -1.27145 0.00008 -0.00538 0.00231 -0.00307 -1.27451 D19 -3.08142 0.00000 0.00068 0.00023 0.00091 -3.08050 D20 0.09172 0.00003 0.00052 0.00154 0.00206 0.09378 D21 -0.00373 0.00001 -0.00019 0.00036 0.00018 -0.00355 D22 -3.11378 0.00004 -0.00034 0.00167 0.00132 -3.11246 D23 3.07758 0.00000 -0.00068 -0.00010 -0.00078 3.07680 D24 -0.06576 0.00001 -0.00076 -0.00032 -0.00109 -0.06685 D25 0.00016 -0.00001 0.00018 -0.00020 -0.00002 0.00014 D26 3.14001 0.00000 0.00010 -0.00043 -0.00033 3.13968 D27 0.00942 0.00000 0.00029 -0.00014 0.00014 0.00956 D28 -3.13128 -0.00001 0.00005 -0.00030 -0.00025 -3.13153 D29 3.11892 -0.00004 0.00045 -0.00147 -0.00102 3.11790 D30 -0.02178 -0.00004 0.00021 -0.00162 -0.00141 -0.02319 D31 -0.01147 0.00000 -0.00038 -0.00024 -0.00062 -0.01209 D32 -3.13957 0.00000 0.00013 -0.00005 0.00007 -3.13950 D33 3.12923 0.00000 -0.00015 -0.00008 -0.00023 3.12900 D34 0.00112 0.00000 0.00036 0.00010 0.00047 0.00159 D35 0.00787 0.00000 0.00038 0.00040 0.00078 0.00865 D36 -3.13310 0.00001 -0.00031 0.00055 0.00024 -3.13286 D37 3.13598 0.00001 -0.00013 0.00021 0.00009 3.13606 D38 -0.00499 0.00001 -0.00082 0.00037 -0.00046 -0.00545 D39 -0.00225 0.00000 -0.00028 -0.00018 -0.00046 -0.00271 D40 3.14110 -0.00001 -0.00020 0.00005 -0.00015 3.14095 D41 3.13873 0.00000 0.00041 -0.00033 0.00008 3.13881 D42 -0.00111 -0.00001 0.00049 -0.00010 0.00039 -0.00072 D43 1.41252 0.00003 0.00052 0.00199 0.00251 1.41503 D44 -1.66475 0.00002 0.00103 0.00154 0.00257 -1.66218 D45 -0.62852 -0.00001 0.00031 0.00156 0.00187 -0.62665 D46 2.57740 -0.00001 0.00083 0.00110 0.00193 2.57933 D47 -2.78265 0.00003 0.00069 0.00178 0.00247 -2.78018 D48 0.42326 0.00002 0.00121 0.00132 0.00253 0.42579 D49 3.10766 -0.00008 -0.00753 -0.00953 -0.01706 3.09060 D50 -1.04738 -0.00009 -0.00714 -0.00936 -0.01650 -1.06388 D51 1.11054 -0.00010 -0.00724 -0.00991 -0.01715 1.09339 D52 -3.08477 -0.00001 0.00024 -0.00070 -0.00047 -3.08523 D53 0.07386 0.00000 0.00073 -0.00015 0.00059 0.07445 D54 -0.00687 -0.00001 -0.00028 -0.00025 -0.00053 -0.00740 D55 -3.13143 0.00001 0.00022 0.00030 0.00052 -3.13091 D56 3.08227 0.00002 -0.00025 0.00084 0.00059 3.08286 D57 -0.05268 0.00001 -0.00040 0.00004 -0.00036 -0.05303 D58 0.00466 0.00001 0.00027 0.00038 0.00065 0.00531 D59 -3.13029 0.00000 0.00012 -0.00043 -0.00031 -3.13059 D60 0.00808 0.00000 0.00034 0.00015 0.00049 0.00857 D61 -3.13662 -0.00001 0.00017 -0.00036 -0.00019 -3.13681 D62 3.13240 -0.00001 -0.00017 -0.00042 -0.00058 3.13182 D63 -0.01229 -0.00002 -0.00034 -0.00092 -0.00126 -0.01356 D64 -0.00700 0.00000 -0.00038 -0.00017 -0.00055 -0.00755 D65 -3.14127 0.00000 0.00011 0.00004 0.00015 -3.14112 D66 3.13771 0.00001 -0.00021 0.00034 0.00013 3.13783 D67 0.00343 0.00001 0.00028 0.00055 0.00083 0.00426 D68 0.00477 0.00000 0.00038 0.00029 0.00067 0.00544 D69 -3.13963 0.00001 -0.00024 0.00049 0.00025 -3.13937 D70 3.13905 0.00000 -0.00012 0.00008 -0.00003 3.13902 D71 -0.00535 0.00001 -0.00073 0.00028 -0.00045 -0.00580 D72 -0.00364 0.00000 -0.00032 -0.00040 -0.00072 -0.00436 D73 3.13127 0.00000 -0.00017 0.00041 0.00024 3.13151 D74 3.14076 -0.00001 0.00029 -0.00059 -0.00030 3.14045 D75 -0.00752 0.00000 0.00044 0.00022 0.00065 -0.00687 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.022171 0.001800 NO RMS Displacement 0.003855 0.001200 NO Predicted change in Energy=-3.360449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055792 0.000955 -0.037043 2 6 0 0.147780 0.005167 1.463112 3 6 0 1.198924 0.677601 2.097441 4 6 0 1.328478 0.622422 3.486299 5 6 0 0.417951 -0.112507 4.249684 6 6 0 -0.633676 -0.781889 3.619148 7 6 0 -0.767130 -0.724501 2.231275 8 1 0 -1.586586 -1.246909 1.740564 9 1 0 -1.350655 -1.349072 4.208354 10 1 0 0.519573 -0.152568 5.331720 11 1 0 2.141985 1.154820 3.974198 12 1 0 1.888952 1.264175 1.497357 13 6 0 0.933417 -1.108733 -0.635014 14 6 0 0.503128 -2.481235 -0.196366 15 6 0 -0.570046 -3.116218 -0.834402 16 6 0 -1.015747 -4.361058 -0.386535 17 6 0 -0.400244 -4.975318 0.706915 18 6 0 0.669815 -4.343997 1.346358 19 6 0 1.117996 -3.101066 0.898359 20 1 0 1.945672 -2.604739 1.402393 21 1 0 1.153649 -4.818957 2.196649 22 1 0 -0.747926 -5.945183 1.054684 23 1 0 -1.846721 -4.850803 -0.889229 24 1 0 -1.038030 -2.635894 -1.690362 25 8 0 0.810091 -0.919814 -2.054823 26 1 0 1.387832 -1.572585 -2.488676 27 1 0 1.969326 -0.910625 -0.316510 28 1 0 -0.982144 -0.201675 -0.351302 29 8 0 0.495093 1.258287 -0.538990 30 1 0 0.631667 1.108950 -1.494705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502978 0.000000 3 C 2.514085 1.399802 0.000000 4 C 3.797353 2.422465 1.395978 0.000000 5 C 4.303494 2.802111 2.422053 1.397118 0.000000 6 C 3.802097 2.424587 2.793586 2.416565 1.396985 7 C 2.519673 1.399839 2.418506 2.789420 2.419283 8 H 2.722949 2.157011 3.404433 3.878091 3.405983 9 H 4.671623 3.408170 3.881199 3.403807 2.158418 10 H 5.390944 3.889633 3.407530 2.158823 1.087536 11 H 4.666225 3.406480 2.153907 1.087790 2.157384 12 H 2.703809 2.148942 1.086420 2.163763 3.410924 13 C 1.535970 2.502025 3.275331 4.487559 5.011831 14 C 2.527204 3.010370 3.965341 4.886298 5.038401 15 C 3.277839 3.941686 5.110580 6.020821 5.987182 16 C 4.505274 4.882510 6.038459 6.732704 6.449822 17 C 5.052201 5.067286 6.037085 6.484454 6.071868 18 C 4.601025 4.381937 5.104951 5.447797 5.137922 19 C 3.409661 3.302869 3.965182 4.539394 4.544549 20 H 3.526083 3.169812 3.437220 3.890779 4.080713 21 H 5.424594 4.982170 5.497640 5.594852 5.187184 22 H 6.098720 6.031232 6.981320 7.304631 6.751844 23 H 5.280657 5.752564 6.982794 7.693070 7.347695 24 H 3.298922 4.280858 5.507329 6.558567 6.616004 25 O 2.342695 3.697311 4.465895 5.775054 6.368071 26 H 3.203259 4.432116 5.111898 6.365682 6.962614 27 H 2.137918 2.706244 2.990509 4.149973 4.888138 28 H 1.103236 2.147466 3.395074 4.554700 4.810124 29 O 1.423313 2.387331 2.789864 4.159544 4.981609 30 H 1.919391 3.193926 3.662152 5.052985 5.876703 6 7 8 9 10 6 C 0.000000 7 C 1.395455 0.000000 8 H 2.157165 1.088676 0.000000 9 H 1.087621 2.153934 2.481147 0.000000 10 H 2.158456 3.405213 4.304636 2.488237 0.000000 11 H 3.403116 3.877187 4.965850 4.303817 2.486836 12 H 3.879694 3.398270 4.294654 4.967254 4.310998 13 C 4.545383 3.354863 3.465960 5.360313 6.057015 14 C 4.328770 3.254706 3.105183 4.911197 5.998558 15 C 5.028643 3.893267 3.340377 5.400142 6.927594 16 C 5.385343 4.487681 3.814227 5.504291 7.264092 17 C 5.110816 4.530753 4.046834 5.129620 6.744909 18 C 4.421908 3.993574 3.852102 4.609000 5.785650 19 C 3.981159 3.313371 3.385553 4.485508 5.357839 20 H 3.858734 3.403181 3.799330 4.507315 4.846289 21 H 4.638529 4.522738 4.525088 4.728487 5.657376 22 H 5.766206 5.351659 4.821572 5.606527 7.311223 23 H 6.192980 5.284830 4.468952 6.204317 8.146961 24 H 5.638416 4.371047 3.741851 6.045535 7.609381 25 O 5.856401 4.571258 4.500667 6.639312 7.431963 26 H 6.482068 5.257475 5.180704 7.238748 7.995556 27 H 4.720339 3.743534 4.121789 5.629290 5.880386 28 H 4.027723 2.643725 2.415319 4.716225 5.878291 29 O 4.767237 3.633046 3.975646 5.722096 6.037909 30 H 5.597129 4.381906 4.575771 6.518923 6.942916 11 12 13 14 15 11 H 0.000000 12 H 2.492133 0.000000 13 C 5.275333 3.330277 0.000000 14 C 5.770645 4.337891 1.503769 0.000000 15 C 6.979936 5.538196 2.515980 1.400713 0.000000 16 C 7.707929 6.605268 3.799816 2.424228 1.396015 17 C 7.397070 6.693018 4.304638 2.802222 2.420897 18 C 6.269753 5.741140 3.802927 2.424390 2.792921 19 C 5.349944 4.473086 2.520851 1.400241 2.419127 20 H 4.559276 3.870495 2.722815 2.156899 3.404952 21 H 6.310507 6.167185 4.672534 3.408026 3.880426 22 H 8.202755 7.689208 5.391961 3.889627 3.406365 23 H 8.696563 7.552748 4.668714 3.408329 2.154458 24 H 7.521253 5.825746 2.707875 2.152002 1.087377 25 O 6.513611 4.307171 1.437622 2.446655 2.866775 26 H 7.055226 4.918006 1.964107 2.619738 2.992109 27 H 4.765086 2.833078 1.101725 2.151972 3.403126 28 H 5.505471 3.716107 2.138369 2.725148 2.982913 29 O 4.805395 2.467708 2.409177 3.755194 4.511994 30 H 5.673805 3.249199 2.397548 3.819899 4.442090 16 17 18 19 20 16 C 0.000000 17 C 1.397066 0.000000 18 C 2.417504 1.397311 0.000000 19 C 2.791306 2.419613 1.395151 0.000000 20 H 3.880067 3.406854 2.157770 1.088778 0.000000 21 H 3.404230 2.158318 1.087509 2.153596 2.482117 22 H 2.158307 1.087411 2.158439 3.405159 4.305222 23 H 1.087691 2.157655 3.404065 3.878995 4.967754 24 H 2.162557 3.409782 3.880209 3.400928 4.297509 25 O 4.237810 5.053635 4.828327 3.684284 4.010094 26 H 4.239313 4.998761 4.785787 3.725731 4.064104 27 H 4.563009 4.814975 4.030124 2.645506 2.413547 28 H 4.159668 4.924032 4.771776 3.791927 4.173999 29 O 5.820904 6.419637 5.913599 4.632271 4.560276 30 H 5.819192 6.552120 6.148798 4.866981 4.889915 21 22 23 24 25 21 H 0.000000 22 H 2.487661 0.000000 23 H 4.304169 2.486727 0.000000 24 H 4.967703 4.309389 2.490305 0.000000 25 O 5.778958 6.111529 4.885687 2.548198 0.000000 26 H 5.704914 6.019674 4.875170 2.766358 0.973717 27 H 4.717664 5.883061 5.515000 3.729371 2.089411 28 H 5.689724 5.917730 4.759333 2.778781 2.574842 29 O 6.697037 7.481636 6.551927 4.340596 2.672283 30 H 7.002759 7.626496 6.482875 4.104878 2.112214 26 27 28 29 30 26 H 0.000000 27 H 2.344063 0.000000 28 H 3.473406 3.035621 0.000000 29 O 3.551351 2.631927 2.085413 0.000000 30 H 2.958106 2.693725 2.372656 0.976906 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.579881 1.527852 0.533862 2 6 0 1.465803 0.322632 0.387136 3 6 0 2.515297 0.334706 -0.539073 4 6 0 3.293996 -0.808105 -0.729773 5 6 0 3.023950 -1.972750 -0.006853 6 6 0 1.979045 -1.986258 0.920271 7 6 0 1.202167 -0.843557 1.115181 8 1 0 0.387659 -0.855042 1.837441 9 1 0 1.768752 -2.887152 1.492185 10 1 0 3.633067 -2.861346 -0.155538 11 1 0 4.114098 -0.789543 -1.444178 12 1 0 2.731234 1.251559 -1.080425 13 6 0 -0.540526 1.513367 -0.516701 14 6 0 -1.446609 0.321674 -0.374563 15 6 0 -2.471125 0.330602 0.580573 16 6 0 -3.271367 -0.798812 0.761945 17 6 0 -3.047863 -1.947476 -0.001212 18 6 0 -2.025892 -1.960056 -0.954048 19 6 0 -1.226926 -0.831258 -1.138213 20 1 0 -0.424539 -0.844149 -1.874044 21 1 0 -1.849220 -2.851021 -1.552082 22 1 0 -3.672074 -2.826523 0.140566 23 1 0 -4.068133 -0.783769 1.502221 24 1 0 -2.644646 1.231454 1.164308 25 8 0 -1.228894 2.757639 -0.305290 26 1 0 -1.927327 2.824643 -0.980439 27 1 0 -0.057355 1.512869 -1.506824 28 1 0 0.095266 1.522060 1.524945 29 8 0 1.357930 2.707404 0.363227 30 1 0 0.701943 3.420243 0.237178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7314863 0.4725176 0.3281882 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1794113833 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000068 -0.000199 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -688.017409705 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270525860 words. Actual scratch disk usage= 1255409572 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048685983D+00 E2= -0.2897007989D+00 alpha-beta T2 = 0.5389611491D+00 E2= -0.1565624591D+01 beta-beta T2 = 0.1048685983D+00 E2= -0.2897007989D+00 ANorm= 0.1322383585D+01 E2 = -0.2145026189D+01 EUMP2 = -0.69016243589350D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.14D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.04D-06 Max=2.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.67D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.29D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=2.58D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.42D-09 Max=9.55D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.55D-09 Max=4.29D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.23D-10 Max=1.60D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.27D-10 Max=7.32D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.97D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.63D-11 Max=5.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000036686 0.000066296 -0.000019546 2 6 -0.000166935 -0.000193099 -0.000103081 3 6 0.000119403 0.000027989 0.000104234 4 6 0.000027281 0.000065699 -0.000101898 5 6 -0.000106742 -0.000026522 0.000011323 6 6 0.000070325 -0.000001320 0.000064420 7 6 0.000052406 0.000090974 -0.000069415 8 1 0.000009785 -0.000027636 -0.000003012 9 1 -0.000021035 0.000013629 0.000000509 10 1 0.000008781 -0.000017698 0.000002828 11 1 0.000010107 -0.000014546 0.000005155 12 1 0.000003044 0.000039604 -0.000002385 13 6 0.000070273 0.000030891 0.000134338 14 6 0.000012524 0.000115137 0.000056245 15 6 -0.000079885 -0.000083848 -0.000007267 16 6 0.000017223 0.000051205 -0.000048126 17 6 0.000047221 -0.000008705 0.000025803 18 6 -0.000051584 -0.000024820 0.000007867 19 6 0.000003002 0.000011344 -0.000046468 20 1 -0.000007628 0.000015540 0.000016254 21 1 0.000012183 -0.000007795 0.000000600 22 1 -0.000000682 -0.000002849 0.000005807 23 1 -0.000014412 0.000001636 0.000007920 24 1 0.000006750 0.000001458 -0.000021686 25 8 -0.000069457 -0.000010271 -0.000071986 26 1 0.000030470 0.000029407 0.000023814 27 1 0.000004645 -0.000046625 -0.000006184 28 1 -0.000039615 -0.000059363 -0.000010397 29 8 0.000086971 -0.000041196 0.000116451 30 1 -0.000071105 0.000005485 -0.000072116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193099 RMS 0.000056439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000142531 RMS 0.000028413 Search for a local minimum. Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -3.58D-06 DEPred=-3.36D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 1.2436D+00 9.5457D-02 Trust test= 1.07D+00 RLast= 3.18D-02 DXMaxT set to 7.39D-01 ITU= 1 1 1 0 1 0 -1 1 1 1 0 Eigenvalues --- 0.00348 0.00453 0.00636 0.00997 0.01563 Eigenvalues --- 0.01913 0.01984 0.02736 0.02817 0.02829 Eigenvalues --- 0.02833 0.02842 0.02848 0.02849 0.02855 Eigenvalues --- 0.02858 0.02861 0.02862 0.02864 0.02865 Eigenvalues --- 0.02866 0.02884 0.02931 0.05022 0.05481 Eigenvalues --- 0.05753 0.06648 0.07829 0.08606 0.15855 Eigenvalues --- 0.15905 0.15991 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16015 0.16089 Eigenvalues --- 0.16632 0.17258 0.17777 0.20225 0.21906 Eigenvalues --- 0.22000 0.22003 0.22021 0.22351 0.23471 Eigenvalues --- 0.23593 0.24832 0.25518 0.30561 0.31024 Eigenvalues --- 0.31833 0.31884 0.33209 0.33235 0.33252 Eigenvalues --- 0.33253 0.33265 0.33274 0.33325 0.33392 Eigenvalues --- 0.33486 0.33674 0.33828 0.44420 0.44774 Eigenvalues --- 0.50354 0.50463 0.50535 0.50670 0.54322 Eigenvalues --- 0.56213 0.56520 0.56610 0.56749 0.56892 Eigenvalues --- 0.56954 0.58684 0.59422 0.60459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.06117319D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35351 -0.32397 -0.14683 0.07081 0.04648 Iteration 1 RMS(Cart)= 0.00201304 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84022 -0.00009 0.00013 -0.00036 -0.00024 2.83998 R2 2.90256 -0.00009 -0.00002 -0.00010 -0.00012 2.90245 R3 2.08481 0.00005 0.00007 0.00012 0.00019 2.08500 R4 2.68967 -0.00004 -0.00012 -0.00006 -0.00018 2.68949 R5 2.64524 0.00014 0.00026 0.00010 0.00036 2.64560 R6 2.64531 -0.00009 -0.00011 -0.00014 -0.00025 2.64506 R7 2.63802 -0.00006 0.00000 -0.00013 -0.00013 2.63789 R8 2.05304 0.00002 -0.00001 0.00006 0.00005 2.05309 R9 2.64017 0.00007 0.00010 0.00006 0.00016 2.64033 R10 2.05562 0.00000 0.00006 -0.00006 0.00000 2.05563 R11 2.63992 -0.00005 -0.00001 -0.00012 -0.00012 2.63979 R12 2.05514 0.00000 0.00009 -0.00007 0.00002 2.05516 R13 2.63703 0.00004 0.00007 0.00001 0.00008 2.63711 R14 2.05531 0.00001 0.00005 -0.00004 0.00002 2.05532 R15 2.05730 0.00001 0.00011 -0.00008 0.00003 2.05733 R16 2.84171 -0.00005 0.00008 -0.00008 -0.00001 2.84171 R17 2.71671 0.00005 0.00024 -0.00011 0.00013 2.71684 R18 2.08196 -0.00001 -0.00003 -0.00002 -0.00005 2.08191 R19 2.64696 0.00008 0.00020 -0.00002 0.00017 2.64714 R20 2.64607 -0.00002 0.00004 -0.00007 -0.00003 2.64605 R21 2.63809 -0.00004 0.00000 -0.00008 -0.00008 2.63800 R22 2.05484 0.00001 0.00000 0.00002 0.00002 2.05487 R23 2.64007 0.00004 0.00004 0.00002 0.00007 2.64014 R24 2.05544 0.00001 0.00008 -0.00006 0.00002 2.05546 R25 2.64054 -0.00003 0.00001 -0.00008 -0.00007 2.64046 R26 2.05491 0.00000 0.00008 -0.00007 0.00001 2.05492 R27 2.63645 0.00003 0.00005 0.00000 0.00005 2.63650 R28 2.05509 0.00001 0.00007 -0.00004 0.00003 2.05513 R29 2.05749 0.00001 0.00007 -0.00004 0.00003 2.05752 R30 1.84006 -0.00001 0.00004 -0.00007 -0.00004 1.84002 R31 1.84609 0.00006 0.00014 -0.00001 0.00013 1.84622 A1 1.93439 -0.00005 -0.00001 -0.00014 -0.00015 1.93424 A2 1.92028 0.00002 -0.00011 0.00005 -0.00006 1.92022 A3 1.90777 -0.00001 0.00029 -0.00044 -0.00015 1.90762 A4 1.86917 -0.00001 -0.00033 0.00014 -0.00019 1.86899 A5 1.90135 0.00004 0.00003 0.00014 0.00017 1.90151 A6 1.93069 0.00001 0.00012 0.00027 0.00039 1.93107 A7 2.09395 -0.00004 -0.00029 -0.00003 -0.00032 2.09363 A8 2.10164 0.00004 0.00036 0.00000 0.00036 2.10199 A9 2.08578 0.00000 -0.00005 0.00005 0.00000 2.08578 A10 2.09618 -0.00001 0.00006 -0.00008 -0.00003 2.09616 A11 2.07831 0.00002 -0.00001 0.00003 0.00002 2.07833 A12 2.10823 0.00000 -0.00007 0.00005 -0.00002 2.10821 A13 2.09893 -0.00001 -0.00008 0.00005 -0.00003 2.09890 A14 2.09012 0.00001 0.00010 -0.00002 0.00009 2.09021 A15 2.09413 0.00000 -0.00002 -0.00003 -0.00005 2.09408 A16 2.08982 0.00000 0.00002 -0.00001 0.00001 2.08984 A17 2.09684 0.00000 0.00000 0.00003 0.00003 2.09687 A18 2.09643 -0.00001 -0.00002 -0.00002 -0.00004 2.09639 A19 2.09577 0.00001 0.00004 0.00000 0.00004 2.09581 A20 2.09625 0.00000 -0.00002 0.00005 0.00003 2.09629 A21 2.09116 -0.00001 -0.00002 -0.00005 -0.00007 2.09109 A22 2.09983 0.00001 0.00001 0.00000 0.00001 2.09984 A23 2.08833 0.00000 -0.00009 0.00011 0.00001 2.08834 A24 2.09502 -0.00001 0.00008 -0.00011 -0.00002 2.09500 A25 1.96313 -0.00007 -0.00026 0.00005 -0.00021 1.96291 A26 1.81371 0.00001 0.00017 -0.00043 -0.00026 1.81345 A27 1.87003 0.00004 0.00016 0.00038 0.00054 1.87057 A28 1.96436 0.00002 0.00003 -0.00020 -0.00017 1.96419 A29 1.92713 0.00001 -0.00019 0.00021 0.00002 1.92715 A30 1.92042 0.00000 0.00012 -0.00001 0.00011 1.92053 A31 2.09453 0.00002 0.00002 0.00007 0.00010 2.09463 A32 2.10183 -0.00001 0.00003 -0.00005 -0.00002 2.10181 A33 2.08505 -0.00001 -0.00003 -0.00002 -0.00005 2.08500 A34 2.09753 0.00000 0.00002 -0.00003 0.00000 2.09752 A35 2.08066 0.00000 -0.00005 -0.00003 -0.00008 2.08058 A36 2.10485 0.00001 0.00002 0.00006 0.00008 2.10493 A37 2.09729 0.00000 -0.00002 0.00005 0.00003 2.09732 A38 2.09110 0.00000 0.00004 -0.00003 0.00001 2.09111 A39 2.09479 -0.00001 -0.00003 -0.00002 -0.00004 2.09475 A40 2.09083 0.00000 0.00000 -0.00002 -0.00001 2.09081 A41 2.09624 0.00000 0.00001 0.00003 0.00004 2.09628 A42 2.09609 -0.00001 -0.00001 -0.00001 -0.00003 2.09607 A43 2.09621 0.00000 0.00005 -0.00004 0.00001 2.09623 A44 2.09576 0.00000 -0.00001 0.00003 0.00002 2.09578 A45 2.09121 0.00000 -0.00004 0.00001 -0.00003 2.09118 A46 2.09942 0.00001 -0.00003 0.00006 0.00003 2.09945 A47 2.08742 -0.00001 0.00000 0.00000 0.00000 2.08742 A48 2.09632 0.00000 0.00003 -0.00006 -0.00003 2.09629 A49 1.87659 -0.00004 0.00015 -0.00043 -0.00028 1.87631 A50 1.82670 -0.00001 -0.00042 0.00028 -0.00014 1.82656 D1 1.46777 0.00003 0.00030 0.00059 0.00089 1.46866 D2 -1.60859 0.00002 -0.00008 0.00025 0.00017 -1.60841 D3 -2.75142 0.00000 -0.00018 0.00071 0.00053 -2.75090 D4 0.45541 -0.00001 -0.00056 0.00037 -0.00019 0.45522 D5 -0.62809 0.00002 0.00008 0.00079 0.00087 -0.62722 D6 2.57874 0.00001 -0.00030 0.00045 0.00015 2.57889 D7 1.07999 0.00002 0.00045 0.00050 0.00095 1.08093 D8 -3.07368 0.00000 0.00045 0.00001 0.00046 -3.07323 D9 -1.04086 0.00002 0.00073 -0.00004 0.00069 -1.04017 D10 -1.01479 0.00003 0.00078 0.00044 0.00122 -1.01357 D11 1.11473 0.00002 0.00079 -0.00005 0.00073 1.11546 D12 -3.13563 0.00003 0.00107 -0.00011 0.00097 -3.13467 D13 -3.10351 -0.00001 0.00082 -0.00004 0.00078 -3.10273 D14 -0.97399 -0.00002 0.00082 -0.00053 0.00029 -0.97371 D15 1.05883 0.00000 0.00111 -0.00058 0.00053 1.05935 D16 2.89164 0.00003 0.00128 0.00160 0.00288 2.89452 D17 0.77562 0.00007 0.00110 0.00195 0.00305 0.77867 D18 -1.27451 0.00005 0.00141 0.00155 0.00296 -1.27156 D19 -3.08050 -0.00002 -0.00010 -0.00049 -0.00059 -3.08110 D20 0.09378 0.00000 0.00062 -0.00038 0.00024 0.09402 D21 -0.00355 0.00000 0.00028 -0.00015 0.00013 -0.00342 D22 -3.11246 0.00001 0.00101 -0.00004 0.00096 -3.11149 D23 3.07680 0.00001 0.00010 0.00045 0.00056 3.07736 D24 -0.06685 0.00002 0.00020 0.00056 0.00076 -0.06609 D25 0.00014 0.00000 -0.00026 0.00012 -0.00014 0.00000 D26 3.13968 0.00001 -0.00017 0.00022 0.00005 3.13973 D27 0.00956 0.00000 -0.00013 0.00010 -0.00003 0.00953 D28 -3.13153 0.00000 -0.00008 -0.00025 -0.00033 -3.13185 D29 3.11790 -0.00002 -0.00086 -0.00002 -0.00088 3.11702 D30 -0.02319 -0.00002 -0.00081 -0.00036 -0.00117 -0.02437 D31 -0.01209 0.00000 -0.00005 0.00000 -0.00006 -0.01214 D32 -3.13950 -0.00001 0.00000 -0.00032 -0.00032 -3.13982 D33 3.12900 0.00001 -0.00010 0.00034 0.00024 3.12924 D34 0.00159 0.00000 -0.00005 0.00002 -0.00003 0.00156 D35 0.00865 0.00000 0.00008 -0.00003 0.00004 0.00869 D36 -3.13286 0.00000 0.00023 0.00015 0.00038 -3.13248 D37 3.13606 0.00001 0.00003 0.00028 0.00031 3.13637 D38 -0.00545 0.00002 0.00018 0.00047 0.00065 -0.00480 D39 -0.00271 0.00000 0.00008 -0.00002 0.00006 -0.00265 D40 3.14095 -0.00001 -0.00001 -0.00013 -0.00014 3.14081 D41 3.13881 -0.00001 -0.00008 -0.00020 -0.00028 3.13853 D42 -0.00072 -0.00001 -0.00017 -0.00031 -0.00048 -0.00120 D43 1.41503 0.00000 0.00053 0.00082 0.00134 1.41637 D44 -1.66218 0.00000 0.00009 0.00084 0.00093 -1.66125 D45 -0.62665 0.00003 0.00046 0.00147 0.00193 -0.62472 D46 2.57933 0.00002 0.00003 0.00149 0.00152 2.58085 D47 -2.78018 0.00001 0.00042 0.00147 0.00190 -2.77829 D48 0.42579 0.00001 -0.00001 0.00149 0.00149 0.42728 D49 3.09060 0.00001 -0.00211 -0.00291 -0.00502 3.08559 D50 -1.06388 -0.00005 -0.00230 -0.00324 -0.00554 -1.06942 D51 1.09339 -0.00003 -0.00243 -0.00312 -0.00555 1.08784 D52 -3.08523 -0.00001 -0.00042 0.00000 -0.00042 -3.08565 D53 0.07445 0.00000 -0.00012 0.00016 0.00004 0.07448 D54 -0.00740 0.00000 0.00001 -0.00003 -0.00001 -0.00741 D55 -3.13091 0.00001 0.00031 0.00013 0.00044 -3.13046 D56 3.08286 0.00001 0.00042 -0.00001 0.00041 3.08327 D57 -0.05303 0.00002 0.00030 0.00021 0.00051 -0.05252 D58 0.00531 0.00000 -0.00002 0.00001 -0.00001 0.00530 D59 -3.13059 0.00001 -0.00013 0.00022 0.00009 -3.13050 D60 0.00857 0.00000 0.00002 -0.00001 0.00001 0.00857 D61 -3.13681 0.00000 -0.00017 -0.00010 -0.00027 -3.13708 D62 3.13182 -0.00001 -0.00028 -0.00017 -0.00046 3.13136 D63 -0.01356 -0.00001 -0.00047 -0.00026 -0.00073 -0.01429 D64 -0.00755 0.00000 -0.00005 0.00006 0.00001 -0.00754 D65 -3.14112 0.00000 -0.00001 0.00000 -0.00001 -3.14114 D66 3.13783 0.00001 0.00014 0.00015 0.00029 3.13812 D67 0.00426 0.00000 0.00018 0.00009 0.00027 0.00452 D68 0.00544 -0.00001 0.00005 -0.00008 -0.00003 0.00541 D69 -3.13937 0.00000 0.00019 -0.00001 0.00018 -3.13919 D70 3.13902 0.00000 0.00001 -0.00001 -0.00001 3.13901 D71 -0.00580 0.00001 0.00015 0.00005 0.00021 -0.00559 D72 -0.00436 0.00000 -0.00002 0.00004 0.00003 -0.00433 D73 3.13151 0.00000 0.00010 -0.00017 -0.00007 3.13144 D74 3.14045 0.00000 -0.00016 -0.00002 -0.00018 3.14027 D75 -0.00687 -0.00001 -0.00004 -0.00024 -0.00028 -0.00715 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006634 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-6.868931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055707 0.000319 -0.036496 2 6 0 0.148175 0.004682 1.463503 3 6 0 1.199071 0.678534 2.097159 4 6 0 1.329061 0.624357 3.485948 5 6 0 0.419287 -0.110899 4.250071 6 6 0 -0.631941 -0.781466 3.620275 7 6 0 -0.765872 -0.725079 2.232365 8 1 0 -1.585011 -1.248572 1.742249 9 1 0 -1.348516 -1.348597 4.210039 10 1 0 0.521372 -0.150468 5.332089 11 1 0 2.142397 1.157491 3.973333 12 1 0 1.887972 1.265969 1.496576 13 6 0 0.933433 -1.109230 -0.634421 14 6 0 0.502540 -2.481695 -0.196260 15 6 0 -0.569543 -3.117049 -0.835960 16 6 0 -1.015436 -4.362045 -0.388857 17 6 0 -0.401327 -4.976215 0.705473 18 6 0 0.667523 -4.344582 1.346542 19 6 0 1.115963 -3.101443 0.899304 20 1 0 1.942681 -2.604861 1.404688 21 1 0 1.150396 -4.819517 2.197414 22 1 0 -0.749171 -5.946234 1.052674 23 1 0 -1.845669 -4.851948 -0.892643 24 1 0 -1.036116 -2.636950 -1.692830 25 8 0 0.810003 -0.919938 -2.054240 26 1 0 1.391343 -1.569577 -2.487947 27 1 0 1.969417 -0.911693 -0.315902 28 1 0 -0.982321 -0.202980 -0.350369 29 8 0 0.494529 1.257699 -0.538465 30 1 0 0.628265 1.109015 -1.494757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502853 0.000000 3 C 2.513910 1.399993 0.000000 4 C 3.797165 2.422555 1.395910 0.000000 5 C 4.303396 2.802110 2.422044 1.397203 0.000000 6 C 3.802107 2.424515 2.793579 2.416591 1.396919 7 C 2.519707 1.399707 2.418556 2.789479 2.419288 8 H 2.723164 2.156914 3.404529 3.878166 3.405977 9 H 4.671667 3.408065 3.881201 3.403862 2.158385 10 H 5.390852 3.889641 3.407534 2.158924 1.087544 11 H 4.666052 3.406631 2.153901 1.087791 2.157430 12 H 2.703586 2.149148 1.086446 2.163712 3.410944 13 C 1.535909 2.501743 3.275392 4.487682 5.011913 14 C 2.526969 3.010392 3.966355 4.887673 5.039589 15 C 3.278424 3.943077 5.112498 6.023429 5.990194 16 C 4.505743 4.884008 6.040841 6.736096 6.453706 17 C 5.052256 5.068126 6.039392 6.487811 6.075268 18 C 4.600573 4.381723 5.106630 5.450234 5.139667 19 C 3.408927 3.301961 3.966105 4.540674 4.544926 20 H 3.524860 3.167558 3.437027 3.890504 4.078821 21 H 5.423976 4.981563 5.499180 5.597142 5.188353 22 H 6.098820 6.032197 6.983849 7.308388 6.755721 23 H 5.281355 5.754450 6.985384 7.696810 7.352215 24 H 3.300107 4.282897 5.509312 6.561244 6.619456 25 O 2.342462 3.696953 4.465491 5.774769 6.368009 26 H 3.202828 4.431446 5.110203 6.364326 6.962293 27 H 2.138251 2.706095 2.990839 4.150128 4.887973 28 H 1.103336 2.147388 3.394986 4.554591 4.810096 29 O 1.423216 2.387026 2.788966 4.158542 4.980843 30 H 1.919259 3.193954 3.662375 5.053061 5.876641 6 7 8 9 10 6 C 0.000000 7 C 1.395497 0.000000 8 H 2.157200 1.088690 0.000000 9 H 1.087630 2.153937 2.481113 0.000000 10 H 2.158379 3.405212 4.304607 2.488171 0.000000 11 H 3.403109 3.877250 4.965928 4.303833 2.486905 12 H 3.879697 3.398316 4.294751 4.967262 4.311039 13 C 4.545356 3.354650 3.465623 5.360353 6.057084 14 C 4.329407 3.254657 3.104236 4.911801 5.999802 15 C 5.031587 3.895469 3.342086 5.403362 6.930767 16 C 5.388947 4.490057 3.815723 5.508326 7.268314 17 C 5.113235 4.531716 4.046151 5.132131 6.748688 18 C 4.422021 3.992507 3.849126 4.608683 5.787620 19 C 3.980093 3.311414 3.382151 4.484094 5.358300 20 H 3.855162 3.399249 3.794480 4.503352 4.844445 21 H 4.637576 4.520811 4.521203 4.726786 5.658788 22 H 5.768981 5.352794 4.821013 5.609495 7.315639 23 H 6.197450 5.287975 4.471567 6.209508 8.151938 24 H 5.642274 4.374407 3.745484 6.049902 7.613006 25 O 5.856492 4.571251 4.500825 6.639589 7.431908 26 H 6.482682 5.258146 5.182305 7.240074 7.995229 27 H 4.719906 3.743033 4.121096 5.628828 5.880145 28 H 4.027831 2.643851 2.415688 4.716339 5.878280 29 O 4.766786 3.632839 3.975870 5.721703 6.037141 30 H 5.596926 4.381661 4.575480 6.518605 6.942878 11 12 13 14 15 11 H 0.000000 12 H 2.492152 0.000000 13 C 5.275510 3.330745 0.000000 14 C 5.772201 4.339366 1.503766 0.000000 15 C 6.982521 5.539942 2.516127 1.400804 0.000000 16 C 7.711412 6.607510 3.799895 2.424265 1.395971 17 C 7.400797 6.695641 4.304704 2.802273 2.420911 18 C 6.272806 5.743718 3.802950 2.424419 2.792934 19 C 5.351797 4.475156 2.520821 1.400227 2.419155 20 H 4.559947 3.872307 2.722767 2.156898 3.405012 21 H 6.313682 6.169954 4.672536 3.408050 3.880456 22 H 8.206967 7.692038 5.392036 3.889685 3.406389 23 H 8.700330 7.554956 4.668836 3.408392 2.154434 24 H 7.523704 5.827125 2.708004 2.152043 1.087388 25 O 6.513265 4.306798 1.437690 2.446570 2.866121 26 H 7.053305 4.915627 1.963965 2.621785 2.994796 27 H 4.765393 2.834417 1.101698 2.151964 3.402995 28 H 5.505373 3.715858 2.138245 2.724171 2.982949 29 O 4.804355 2.466404 2.409190 3.755028 4.512114 30 H 5.674059 3.249549 2.398732 3.820353 4.441664 16 17 18 19 20 16 C 0.000000 17 C 1.397101 0.000000 18 C 2.417491 1.397273 0.000000 19 C 2.791297 2.419610 1.395176 0.000000 20 H 3.880071 3.406846 2.157786 1.088793 0.000000 21 H 3.404248 2.158307 1.087526 2.153614 2.482102 22 H 2.158370 1.087419 2.158395 3.405155 4.305201 23 H 1.087700 2.157669 3.404042 3.878995 4.967769 24 H 2.162574 3.409835 3.880229 3.400935 4.297544 25 O 4.237196 5.053387 4.828437 3.684562 4.010749 26 H 4.242244 5.001678 4.788305 3.727722 4.065512 27 H 4.562850 4.814975 4.030307 2.645773 2.414117 28 H 4.159375 4.923021 4.770153 3.790193 4.171918 29 O 5.820988 6.419628 5.913437 4.632006 4.559864 30 H 5.818700 6.552183 6.149491 4.867990 4.891558 21 22 23 24 25 21 H 0.000000 22 H 2.487624 0.000000 23 H 4.304173 2.486770 0.000000 24 H 4.967739 4.309465 2.490360 0.000000 25 O 5.779199 6.111267 4.884936 2.546940 0.000000 26 H 5.707256 6.022700 4.878237 2.768402 0.973698 27 H 4.717906 5.883054 5.514810 3.729032 2.089529 28 H 5.687890 5.916744 4.759447 2.780163 2.574807 29 O 6.696846 7.481655 6.552080 4.340936 2.671928 30 H 7.003730 7.626485 6.481973 4.103858 2.112511 26 27 28 29 30 26 H 0.000000 27 H 2.341957 0.000000 28 H 3.474350 3.035823 0.000000 29 O 3.549401 2.632697 2.085677 0.000000 30 H 2.956953 2.696599 2.371696 0.976978 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.579576 1.527157 0.533909 2 6 0 1.465654 0.322229 0.387004 3 6 0 2.516101 0.335613 -0.538394 4 6 0 3.295694 -0.806505 -0.729099 5 6 0 3.025748 -1.971816 -0.007051 6 6 0 1.980134 -1.986536 0.919155 7 6 0 1.202296 -0.844446 1.114116 8 1 0 0.387118 -0.856981 1.835625 9 1 0 1.770130 -2.887788 1.490629 10 1 0 3.635367 -2.860048 -0.155918 11 1 0 4.116251 -0.787136 -1.442962 12 1 0 2.732413 1.253189 -1.078421 13 6 0 -0.540407 1.512685 -0.517017 14 6 0 -1.446839 0.321310 -0.374468 15 6 0 -2.472719 0.331541 0.579324 16 6 0 -3.273583 -0.797376 0.760702 17 6 0 -3.049466 -1.946917 -0.001019 18 6 0 -2.026218 -1.960819 -0.952408 19 6 0 -1.226580 -0.832476 -1.136634 20 1 0 -0.423144 -0.846461 -1.871321 21 1 0 -1.849147 -2.852389 -1.549451 22 1 0 -3.674173 -2.825619 0.140767 23 1 0 -4.071200 -0.781426 1.500056 24 1 0 -2.646925 1.233216 1.161602 25 8 0 -1.228572 2.757153 -0.305638 26 1 0 -1.923746 2.826287 -0.983903 27 1 0 -0.057419 1.511848 -1.507199 28 1 0 0.094380 1.520675 1.524814 29 8 0 1.357609 2.706697 0.363930 30 1 0 0.701451 3.419956 0.240625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319068 0.4722564 0.3280525 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1565159711 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000070 -0.000017 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(RHF) = -688.017396719 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270504152 words. Actual scratch disk usage= 1255387864 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048694761D+00 E2= -0.2897032595D+00 alpha-beta T2 = 0.5389652894D+00 E2= -0.1565633612D+01 beta-beta T2 = 0.1048694761D+00 E2= -0.2897032595D+00 ANorm= 0.1322385814D+01 E2 = -0.2145040131D+01 EUMP2 = -0.69016243685007D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.06D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.64D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.28D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.69D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-09 Max=9.91D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=4.55D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.28D-10 Max=1.64D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.29D-10 Max=7.08D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.00D-11 Max=1.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.63D-11 Max=6.05D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000004161 0.000000444 0.000009771 2 6 -0.000013249 -0.000012495 -0.000009197 3 6 0.000011640 0.000014110 0.000039028 4 6 0.000003386 0.000005980 -0.000039143 5 6 -0.000041180 -0.000006505 0.000008999 6 6 0.000028606 -0.000012151 0.000039226 7 6 0.000002753 0.000030061 -0.000030521 8 1 0.000010100 -0.000014721 0.000003434 9 1 -0.000007273 0.000006739 -0.000001171 10 1 0.000005723 -0.000002653 -0.000001775 11 1 0.000002044 -0.000001671 0.000001557 12 1 0.000005816 -0.000006013 0.000001162 13 6 -0.000006611 0.000027219 0.000037397 14 6 -0.000004821 0.000026044 0.000014227 15 6 -0.000008978 -0.000016643 -0.000002553 16 6 -0.000003653 0.000021326 -0.000008184 17 6 0.000019696 -0.000008799 0.000008805 18 6 -0.000016216 -0.000012348 0.000015783 19 6 0.000006231 0.000007521 -0.000025389 20 1 -0.000007544 0.000006182 0.000007519 21 1 0.000002474 -0.000000565 -0.000003324 22 1 -0.000002429 0.000000878 -0.000000641 23 1 -0.000000847 -0.000000281 0.000000519 24 1 0.000003274 -0.000001817 -0.000000822 25 8 0.000000710 -0.000018574 -0.000049369 26 1 0.000005504 0.000005961 -0.000014797 27 1 -0.000006587 -0.000006663 -0.000000988 28 1 0.000012253 -0.000014695 -0.000012845 29 8 0.000034682 -0.000019978 0.000008713 30 1 -0.000031344 0.000004108 0.000004580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049369 RMS 0.000016055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000061174 RMS 0.000010476 Search for a local minimum. Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -9.57D-07 DEPred=-6.87D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.20D-02 DXMaxT set to 7.39D-01 ITU= 0 1 1 1 0 1 0 -1 1 1 1 0 Eigenvalues --- 0.00331 0.00446 0.00669 0.01019 0.01205 Eigenvalues --- 0.01913 0.01968 0.02728 0.02817 0.02830 Eigenvalues --- 0.02834 0.02842 0.02848 0.02852 0.02855 Eigenvalues --- 0.02859 0.02861 0.02862 0.02864 0.02866 Eigenvalues --- 0.02868 0.02898 0.02943 0.05068 0.05495 Eigenvalues --- 0.05787 0.06611 0.07806 0.08638 0.15866 Eigenvalues --- 0.15938 0.15989 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16014 0.16230 Eigenvalues --- 0.16659 0.17288 0.17770 0.20303 0.21991 Eigenvalues --- 0.22003 0.22006 0.22077 0.22517 0.23471 Eigenvalues --- 0.23607 0.24884 0.25977 0.30571 0.31157 Eigenvalues --- 0.31829 0.31893 0.33185 0.33219 0.33236 Eigenvalues --- 0.33252 0.33259 0.33273 0.33326 0.33392 Eigenvalues --- 0.33438 0.33674 0.33809 0.44154 0.44699 Eigenvalues --- 0.50433 0.50463 0.50581 0.50613 0.53708 Eigenvalues --- 0.56211 0.56517 0.56613 0.56750 0.56886 Eigenvalues --- 0.56990 0.58239 0.59506 0.60315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.61822840D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26933 -0.25224 -0.04953 0.03474 -0.00230 Iteration 1 RMS(Cart)= 0.00067681 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83998 0.00001 -0.00006 0.00011 0.00006 2.84004 R2 2.90245 -0.00002 -0.00005 0.00000 -0.00004 2.90240 R3 2.08500 -0.00001 0.00006 -0.00007 0.00000 2.08500 R4 2.68949 -0.00002 -0.00007 -0.00002 -0.00008 2.68940 R5 2.64560 0.00002 0.00009 0.00002 0.00011 2.64571 R6 2.64506 -0.00001 -0.00010 0.00005 -0.00005 2.64501 R7 2.63789 -0.00002 -0.00006 0.00000 -0.00006 2.63783 R8 2.05309 0.00000 0.00000 0.00000 -0.00001 2.05308 R9 2.64033 0.00002 0.00001 0.00005 0.00007 2.64040 R10 2.05563 0.00000 0.00001 -0.00001 0.00000 2.05563 R11 2.63979 -0.00002 -0.00006 -0.00001 -0.00007 2.63973 R12 2.05516 0.00000 0.00001 -0.00002 -0.00001 2.05515 R13 2.63711 0.00003 -0.00001 0.00008 0.00008 2.63718 R14 2.05532 0.00000 0.00001 -0.00001 0.00000 2.05532 R15 2.05733 0.00000 0.00002 -0.00003 -0.00001 2.05732 R16 2.84171 -0.00001 -0.00001 -0.00001 -0.00002 2.84169 R17 2.71684 0.00006 0.00003 0.00015 0.00018 2.71702 R18 2.08191 -0.00001 0.00000 -0.00004 -0.00005 2.08186 R19 2.64714 0.00001 0.00002 0.00002 0.00004 2.64718 R20 2.64605 -0.00001 -0.00004 0.00002 -0.00001 2.64603 R21 2.63800 -0.00001 -0.00005 0.00002 -0.00003 2.63797 R22 2.05487 0.00000 0.00001 -0.00002 -0.00001 2.05486 R23 2.64014 0.00001 -0.00001 0.00005 0.00004 2.64018 R24 2.05546 0.00000 0.00001 -0.00001 0.00000 2.05546 R25 2.64046 -0.00001 -0.00005 0.00002 -0.00002 2.64044 R26 2.05492 0.00000 0.00001 -0.00001 0.00000 2.05492 R27 2.63650 0.00001 -0.00002 0.00006 0.00004 2.63654 R28 2.05513 0.00000 0.00001 -0.00002 0.00000 2.05512 R29 2.05752 0.00000 0.00002 -0.00002 0.00000 2.05752 R30 1.84002 0.00001 -0.00003 0.00004 0.00001 1.84003 R31 1.84622 -0.00001 0.00000 0.00000 0.00000 1.84622 A1 1.93424 0.00001 0.00002 0.00016 0.00018 1.93442 A2 1.92022 0.00000 0.00000 0.00004 0.00004 1.92026 A3 1.90762 -0.00001 -0.00001 -0.00003 -0.00004 1.90759 A4 1.86899 -0.00001 -0.00011 -0.00012 -0.00023 1.86876 A5 1.90151 0.00000 0.00005 -0.00007 -0.00002 1.90149 A6 1.93107 0.00001 0.00005 0.00002 0.00006 1.93113 A7 2.09363 0.00002 0.00000 0.00002 0.00002 2.09365 A8 2.10199 -0.00001 0.00001 0.00005 0.00006 2.10205 A9 2.08578 -0.00001 0.00000 -0.00006 -0.00007 2.08571 A10 2.09616 0.00000 -0.00001 0.00001 0.00000 2.09616 A11 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 A12 2.10821 0.00000 0.00000 -0.00001 0.00000 2.10820 A13 2.09890 0.00001 0.00000 0.00005 0.00005 2.09894 A14 2.09021 0.00000 0.00002 -0.00002 0.00000 2.09021 A15 2.09408 -0.00001 -0.00002 -0.00002 -0.00005 2.09404 A16 2.08984 0.00000 -0.00001 -0.00002 -0.00003 2.08981 A17 2.09687 0.00000 0.00002 -0.00002 0.00000 2.09687 A18 2.09639 0.00001 -0.00001 0.00005 0.00004 2.09643 A19 2.09581 0.00000 0.00002 -0.00004 -0.00001 2.09579 A20 2.09629 0.00001 0.00001 0.00003 0.00004 2.09632 A21 2.09109 0.00000 -0.00003 0.00001 -0.00003 2.09107 A22 2.09984 0.00001 0.00000 0.00006 0.00006 2.09990 A23 2.08834 0.00000 0.00003 -0.00001 0.00001 2.08836 A24 2.09500 -0.00001 -0.00003 -0.00005 -0.00008 2.09492 A25 1.96291 -0.00004 -0.00002 -0.00010 -0.00013 1.96279 A26 1.81345 0.00004 -0.00005 0.00019 0.00014 1.81359 A27 1.87057 0.00000 0.00010 -0.00008 0.00002 1.87059 A28 1.96419 0.00000 -0.00005 0.00005 0.00000 1.96419 A29 1.92715 0.00001 0.00001 -0.00005 -0.00004 1.92710 A30 1.92053 -0.00001 0.00002 0.00000 0.00002 1.92055 A31 2.09463 0.00001 0.00007 -0.00001 0.00006 2.09469 A32 2.10181 -0.00001 -0.00005 0.00001 -0.00003 2.10178 A33 2.08500 0.00000 -0.00002 -0.00001 -0.00003 2.08497 A34 2.09752 0.00000 0.00000 -0.00001 -0.00001 2.09752 A35 2.08058 0.00000 -0.00001 -0.00001 -0.00003 2.08055 A36 2.10493 0.00000 0.00001 0.00002 0.00003 2.10496 A37 2.09732 0.00000 0.00001 0.00002 0.00003 2.09735 A38 2.09111 0.00000 0.00000 -0.00001 -0.00001 2.09111 A39 2.09475 0.00000 -0.00001 -0.00001 -0.00002 2.09472 A40 2.09081 0.00000 -0.00001 0.00000 -0.00001 2.09080 A41 2.09628 0.00000 0.00001 -0.00002 -0.00001 2.09627 A42 2.09607 0.00000 -0.00001 0.00002 0.00002 2.09609 A43 2.09623 -0.00001 0.00001 -0.00003 -0.00002 2.09621 A44 2.09578 0.00000 0.00001 0.00001 0.00002 2.09580 A45 2.09118 0.00000 -0.00001 0.00001 0.00000 2.09118 A46 2.09945 0.00001 0.00001 0.00003 0.00004 2.09949 A47 2.08742 0.00000 0.00001 -0.00003 -0.00002 2.08740 A48 2.09629 0.00000 -0.00002 0.00000 -0.00002 2.09627 A49 1.87631 0.00003 -0.00009 0.00025 0.00015 1.87646 A50 1.82656 -0.00001 -0.00004 -0.00003 -0.00007 1.82649 D1 1.46866 0.00001 0.00074 -0.00030 0.00045 1.46911 D2 -1.60841 0.00001 0.00058 -0.00038 0.00020 -1.60822 D3 -2.75090 0.00000 0.00062 -0.00032 0.00031 -2.75059 D4 0.45522 0.00000 0.00046 -0.00040 0.00006 0.45527 D5 -0.62722 0.00000 0.00067 -0.00029 0.00039 -0.62683 D6 2.57889 0.00000 0.00051 -0.00037 0.00014 2.57903 D7 1.08093 0.00000 0.00016 -0.00056 -0.00040 1.08054 D8 -3.07323 0.00000 0.00006 -0.00043 -0.00037 -3.07360 D9 -1.04017 0.00001 0.00010 -0.00038 -0.00028 -1.04044 D10 -1.01357 0.00000 0.00022 -0.00063 -0.00041 -1.01398 D11 1.11546 0.00000 0.00011 -0.00050 -0.00039 1.11507 D12 -3.13467 0.00001 0.00016 -0.00045 -0.00029 -3.13496 D13 -3.10273 0.00000 0.00020 -0.00054 -0.00034 -3.10307 D14 -0.97371 0.00000 0.00009 -0.00041 -0.00032 -0.97402 D15 1.05935 0.00001 0.00014 -0.00036 -0.00022 1.05913 D16 2.89452 0.00002 0.00114 0.00084 0.00198 2.89650 D17 0.77867 0.00001 0.00109 0.00071 0.00179 0.78046 D18 -1.27156 0.00002 0.00116 0.00088 0.00205 -1.26951 D19 -3.08110 0.00000 -0.00018 -0.00012 -0.00030 -3.08140 D20 0.09402 -0.00001 -0.00003 -0.00025 -0.00028 0.09374 D21 -0.00342 0.00000 -0.00001 -0.00003 -0.00005 -0.00347 D22 -3.11149 0.00000 0.00014 -0.00016 -0.00003 -3.11152 D23 3.07736 0.00000 0.00019 0.00008 0.00027 3.07762 D24 -0.06609 0.00001 0.00019 0.00034 0.00053 -0.06556 D25 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D26 3.13973 0.00001 0.00003 0.00025 0.00028 3.14001 D27 0.00953 0.00000 -0.00001 -0.00004 -0.00005 0.00948 D28 -3.13185 0.00000 -0.00011 -0.00001 -0.00012 -3.13197 D29 3.11702 0.00000 -0.00016 0.00009 -0.00007 3.11695 D30 -0.02437 0.00000 -0.00026 0.00012 -0.00014 -0.02451 D31 -0.01214 0.00000 0.00002 0.00015 0.00017 -0.01197 D32 -3.13982 0.00000 -0.00011 0.00000 -0.00012 -3.13994 D33 3.12924 0.00001 0.00012 0.00013 0.00025 3.12949 D34 0.00156 0.00000 -0.00001 -0.00003 -0.00004 0.00152 D35 0.00869 -0.00001 -0.00001 -0.00019 -0.00020 0.00849 D36 -3.13248 0.00000 0.00011 -0.00004 0.00008 -3.13241 D37 3.13637 0.00000 0.00012 -0.00004 0.00009 3.13646 D38 -0.00480 0.00001 0.00025 0.00012 0.00036 -0.00444 D39 -0.00265 0.00000 -0.00001 0.00012 0.00011 -0.00254 D40 3.14081 0.00000 -0.00002 -0.00014 -0.00015 3.14066 D41 3.13853 0.00000 -0.00013 -0.00003 -0.00017 3.13836 D42 -0.00120 -0.00001 -0.00014 -0.00029 -0.00043 -0.00163 D43 1.41637 0.00002 0.00035 0.00080 0.00114 1.41751 D44 -1.66125 0.00002 0.00027 0.00082 0.00109 -1.66016 D45 -0.62472 0.00000 0.00046 0.00058 0.00105 -0.62367 D46 2.58085 0.00000 0.00039 0.00061 0.00100 2.58184 D47 -2.77829 0.00000 0.00047 0.00059 0.00106 -2.77723 D48 0.42728 0.00000 0.00039 0.00062 0.00101 0.42828 D49 3.08559 0.00001 -0.00103 -0.00036 -0.00139 3.08419 D50 -1.06942 -0.00002 -0.00112 -0.00033 -0.00145 -1.07087 D51 1.08784 -0.00001 -0.00113 -0.00036 -0.00149 1.08634 D52 -3.08565 0.00000 -0.00010 0.00011 0.00000 -3.08565 D53 0.07448 0.00000 -0.00006 0.00013 0.00008 0.07456 D54 -0.00741 0.00000 -0.00003 0.00008 0.00005 -0.00736 D55 -3.13046 0.00000 0.00002 0.00011 0.00013 -3.13034 D56 3.08327 0.00000 0.00012 -0.00013 -0.00001 3.08326 D57 -0.05252 0.00001 0.00010 0.00016 0.00026 -0.05227 D58 0.00530 0.00000 0.00004 -0.00010 -0.00006 0.00524 D59 -3.13050 0.00001 0.00002 0.00019 0.00021 -3.13029 D60 0.00857 0.00000 -0.00001 -0.00007 -0.00008 0.00849 D61 -3.13708 0.00000 -0.00007 0.00000 -0.00007 -3.13714 D62 3.13136 0.00000 -0.00006 -0.00009 -0.00016 3.13120 D63 -0.01429 0.00000 -0.00012 -0.00002 -0.00014 -0.01443 D64 -0.00754 0.00000 0.00005 0.00008 0.00012 -0.00741 D65 -3.14114 0.00000 0.00000 0.00001 0.00001 -3.14113 D66 3.13812 0.00000 0.00010 0.00000 0.00010 3.13823 D67 0.00452 0.00000 0.00005 -0.00006 -0.00001 0.00451 D68 0.00541 0.00000 -0.00004 -0.00010 -0.00013 0.00528 D69 -3.13919 0.00000 0.00006 -0.00006 0.00001 -3.13919 D70 3.13901 0.00000 0.00002 -0.00003 -0.00001 3.13900 D71 -0.00559 0.00000 0.00011 0.00001 0.00012 -0.00547 D72 -0.00433 0.00000 -0.00001 0.00011 0.00010 -0.00423 D73 3.13144 0.00000 0.00001 -0.00018 -0.00017 3.13127 D74 3.14027 0.00000 -0.00011 0.00007 -0.00004 3.14023 D75 -0.00715 -0.00001 -0.00008 -0.00022 -0.00030 -0.00745 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002640 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-1.236278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055991 0.000295 -0.036439 2 6 0 0.148555 0.004418 1.463584 3 6 0 1.199384 0.678395 2.097345 4 6 0 1.329238 0.624279 3.486118 5 6 0 0.419415 -0.110968 4.250256 6 6 0 -0.631597 -0.781743 3.620402 7 6 0 -0.765422 -0.725387 2.232440 8 1 0 -1.584349 -1.249195 1.742318 9 1 0 -1.348269 -1.348816 4.210105 10 1 0 0.521504 -0.150547 5.332271 11 1 0 2.142555 1.157397 3.973553 12 1 0 1.888292 1.265871 1.496814 13 6 0 0.933318 -1.109284 -0.634832 14 6 0 0.502361 -2.481651 -0.196456 15 6 0 -0.569267 -3.117453 -0.836520 16 6 0 -1.015177 -4.362343 -0.389188 17 6 0 -0.401517 -4.976062 0.705676 18 6 0 0.666822 -4.343986 1.347132 19 6 0 1.115294 -3.100924 0.899643 20 1 0 1.941515 -2.603922 1.405426 21 1 0 1.149364 -4.818533 2.198405 22 1 0 -0.749400 -5.946010 1.053030 23 1 0 -1.845081 -4.852560 -0.893211 24 1 0 -1.035382 -2.637780 -1.693873 25 8 0 0.809389 -0.920015 -2.054708 26 1 0 1.391436 -1.568833 -2.488707 27 1 0 1.969436 -0.911958 -0.316700 28 1 0 -0.982064 -0.202847 -0.350321 29 8 0 0.495001 1.257649 -0.538184 30 1 0 0.626868 1.109543 -1.494826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502882 0.000000 3 C 2.514002 1.400050 0.000000 4 C 3.797225 2.422578 1.395879 0.000000 5 C 4.303512 2.802181 2.422080 1.397238 0.000000 6 C 3.802216 2.424572 2.793599 2.416569 1.396882 7 C 2.519751 1.399681 2.418536 2.789428 2.419283 8 H 2.723218 2.156894 3.404529 3.878109 3.405933 9 H 4.671743 3.408093 3.881221 3.403867 2.158376 10 H 5.390965 3.889710 3.407552 2.158952 1.087541 11 H 4.666119 3.406661 2.153873 1.087792 2.157435 12 H 2.703678 2.149198 1.086444 2.163680 3.410972 13 C 1.535885 2.501907 3.275879 4.488232 5.012467 14 C 2.526837 3.010224 3.966517 4.887931 5.039867 15 C 3.278937 3.943580 5.113136 6.024125 5.990971 16 C 4.506045 4.884223 6.041206 6.736518 6.454198 17 C 5.052146 5.067759 6.039248 6.487695 6.075123 18 C 4.600017 4.380728 5.105953 5.449561 5.138850 19 C 3.408215 3.300873 3.965453 4.540128 4.544304 20 H 3.523652 3.165680 3.435567 3.889145 4.077336 21 H 5.423200 4.980205 5.498085 5.595960 5.186915 22 H 6.098700 6.031788 6.983631 7.308170 6.755450 23 H 5.281887 5.754937 6.985962 7.697440 7.352951 24 H 3.301155 4.283976 5.510402 6.562375 6.620716 25 O 2.342645 3.697250 4.466157 5.775451 6.368611 26 H 3.202997 4.431757 5.110655 6.364914 6.963032 27 H 2.138229 2.706430 2.991624 4.151060 4.888889 28 H 1.103334 2.147443 3.395051 4.554615 4.810186 29 O 1.423171 2.386983 2.788853 4.158378 4.980761 30 H 1.919173 3.194100 3.662971 5.053573 5.876959 6 7 8 9 10 6 C 0.000000 7 C 1.395537 0.000000 8 H 2.157185 1.088685 0.000000 9 H 1.087631 2.153958 2.481054 0.000000 10 H 2.158367 3.405227 4.304580 2.488204 0.000000 11 H 3.403072 3.877200 4.965874 4.303825 2.486893 12 H 3.879715 3.398301 4.294772 4.967279 4.311042 13 C 4.545686 3.354750 3.465410 5.360637 6.057647 14 C 4.329428 3.254424 3.103571 4.911815 6.000102 15 C 5.032254 3.896020 3.342332 5.404012 6.931544 16 C 5.389307 4.490296 3.815621 5.508701 7.268817 17 C 5.112815 4.531189 4.045152 5.131693 6.748551 18 C 4.420772 3.991160 3.847294 4.607413 5.786828 19 C 3.979040 3.310079 3.380395 4.483100 5.357752 20 H 3.853228 3.397111 3.792163 4.501578 4.843098 21 H 4.635685 4.519006 4.519002 4.724833 5.657333 22 H 5.768443 5.352212 4.819993 5.608918 7.315360 23 H 6.198128 5.288565 4.471939 6.210224 8.152685 24 H 5.643530 4.375621 3.746591 6.051139 7.614258 25 O 5.856828 4.571383 4.500638 6.639822 7.432524 26 H 6.483315 5.258580 5.182570 7.240750 7.995999 27 H 4.720497 3.743310 4.121003 5.629384 5.881082 28 H 4.027975 2.643981 2.415932 4.716443 5.878376 29 O 4.766778 3.632829 3.976009 5.721673 6.037048 30 H 5.596986 4.381546 4.575175 6.518507 6.943211 11 12 13 14 15 11 H 0.000000 12 H 2.492118 0.000000 13 C 5.276107 3.331254 0.000000 14 C 5.772510 4.339572 1.503758 0.000000 15 C 6.983203 5.540539 2.516184 1.400826 0.000000 16 C 7.711828 6.607868 3.799917 2.424267 1.395956 17 C 7.400719 6.695584 4.304732 2.802307 2.420937 18 C 6.272247 5.743247 3.802959 2.424459 2.792962 19 C 5.351400 4.474711 2.520785 1.400220 2.419149 20 H 4.558861 3.871238 2.722693 2.156882 3.405006 21 H 6.312632 6.169135 4.672520 3.408077 3.880482 22 H 8.206780 7.691917 5.392062 3.889718 3.406403 23 H 8.700932 7.555494 4.668873 3.408396 2.154417 24 H 7.524783 5.828108 2.708071 2.152043 1.087383 25 O 6.514054 4.307602 1.437786 2.446646 2.865904 26 H 7.053886 4.915973 1.964155 2.622614 2.995379 27 H 4.766389 2.835199 1.101674 2.151906 3.402856 28 H 5.505397 3.715909 2.138052 2.723993 2.983575 29 O 4.804191 2.466281 2.409115 3.754889 4.512558 30 H 5.674748 3.250467 2.399311 3.820725 4.442027 16 17 18 19 20 16 C 0.000000 17 C 1.397124 0.000000 18 C 2.417492 1.397260 0.000000 19 C 2.791266 2.419603 1.395197 0.000000 20 H 3.880040 3.406831 2.157791 1.088792 0.000000 21 H 3.404260 2.158307 1.087524 2.153631 2.482101 22 H 2.158386 1.087417 2.158394 3.405161 4.305201 23 H 1.087701 2.157677 3.404033 3.878965 4.967737 24 H 2.162574 3.409865 3.880251 3.400916 4.297524 25 O 4.237053 5.053467 4.828707 3.684852 4.011207 26 H 4.243049 5.002796 4.789592 3.728869 4.066726 27 H 4.562710 4.814936 4.030378 2.645868 2.414381 28 H 4.159809 4.922981 4.769612 3.789481 4.170746 29 O 5.821266 6.419508 5.912888 4.631335 4.558701 30 H 5.818959 6.552432 6.149739 4.868272 4.891787 21 22 23 24 25 21 H 0.000000 22 H 2.487648 0.000000 23 H 4.304178 2.486766 0.000000 24 H 4.967759 4.309483 2.490366 0.000000 25 O 5.779533 6.111340 4.884690 2.546389 0.000000 26 H 5.708605 6.023848 4.878884 2.768366 0.973704 27 H 4.718008 5.883018 5.514639 3.728806 2.089604 28 H 5.687139 5.916709 4.760185 2.781524 2.574601 29 O 6.696051 7.481523 6.552608 4.341896 2.672247 30 H 7.003931 7.626697 6.482218 4.104282 2.113265 26 27 28 29 30 26 H 0.000000 27 H 2.341620 0.000000 28 H 3.474495 3.035675 0.000000 29 O 3.549244 2.632529 2.085680 0.000000 30 H 2.957374 2.697580 2.370849 0.976979 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.579173 1.527306 0.533760 2 6 0 1.465419 0.322469 0.386819 3 6 0 2.516145 0.336117 -0.538345 4 6 0 3.296083 -0.805767 -0.728812 5 6 0 3.026349 -1.971175 -0.006771 6 6 0 1.980438 -1.986220 0.919038 7 6 0 1.202234 -0.844296 1.113800 8 1 0 0.386730 -0.857197 1.834925 9 1 0 1.770586 -2.887467 1.490578 10 1 0 3.636210 -2.859247 -0.155572 11 1 0 4.116749 -0.786227 -1.442547 12 1 0 2.732358 1.253739 -1.078328 13 6 0 -0.541008 1.512865 -0.516921 14 6 0 -1.446955 0.321123 -0.374444 15 6 0 -2.473481 0.331181 0.578687 16 6 0 -3.273860 -0.798078 0.759963 17 6 0 -3.048726 -1.947792 -0.001238 18 6 0 -2.024828 -1.961550 -0.951912 19 6 0 -1.225663 -0.832831 -1.136046 20 1 0 -0.421618 -0.846754 -1.870067 21 1 0 -1.846943 -2.853220 -1.548560 22 1 0 -3.673084 -2.826749 0.140492 23 1 0 -4.071931 -0.782283 1.498831 24 1 0 -2.648565 1.233018 1.160440 25 8 0 -1.229645 2.757112 -0.305132 26 1 0 -1.924157 2.826876 -0.984018 27 1 0 -0.058257 1.512383 -1.507191 28 1 0 0.093956 1.520773 1.524653 29 8 0 1.357058 2.706879 0.363709 30 1 0 0.700740 3.420315 0.242281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319319 0.4722843 0.3280298 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1585544279 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000045 -0.000129 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(RHF) = -688.017393169 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Estimated scratch disk usage= 1270504152 words. Actual scratch disk usage= 1255387864 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048700609D+00 E2= -0.2897034780D+00 alpha-beta T2 = 0.5389687146D+00 E2= -0.1565636856D+01 beta-beta T2 = 0.1048700609D+00 E2= -0.2897034780D+00 ANorm= 0.1322387552D+01 E2 = -0.2145043812D+01 EUMP2 = -0.69016243698095D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.06D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=4.63D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.30D-10 Max=1.66D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.30D-10 Max=7.12D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.02D-11 Max=1.88D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.64D-11 Max=6.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000013905 -0.000023357 -0.000001787 2 6 0.000025754 0.000015054 -0.000005661 3 6 -0.000023371 0.000002097 -0.000003710 4 6 0.000002032 -0.000011028 -0.000002804 5 6 -0.000004200 0.000004241 -0.000003561 6 6 0.000006526 -0.000005693 0.000001546 7 6 -0.000010905 0.000007829 -0.000003474 8 1 0.000001651 -0.000007118 -0.000000405 9 1 -0.000002104 0.000001007 -0.000002209 10 1 0.000002745 0.000001989 0.000000142 11 1 -0.000000729 0.000003601 0.000000130 12 1 0.000008279 -0.000005894 0.000000139 13 6 0.000013475 -0.000005884 -0.000000991 14 6 -0.000016379 -0.000011293 -0.000010094 15 6 0.000013711 0.000002131 0.000003553 16 6 -0.000003555 0.000001699 0.000008367 17 6 0.000003033 0.000000334 -0.000004990 18 6 -0.000004158 0.000004819 0.000002610 19 6 0.000002982 -0.000001256 -0.000004902 20 1 -0.000000212 0.000000525 0.000003009 21 1 0.000001872 0.000000194 -0.000000926 22 1 -0.000002434 -0.000000356 -0.000000534 23 1 0.000001003 -0.000002063 -0.000001966 24 1 -0.000001830 0.000000340 0.000001939 25 8 -0.000010171 0.000010817 0.000015762 26 1 -0.000000866 0.000000800 0.000010493 27 1 0.000004249 0.000003908 -0.000004150 28 1 -0.000000681 -0.000001617 0.000001481 29 8 0.000012477 0.000010797 -0.000009973 30 1 -0.000004291 0.000003372 0.000012965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025754 RMS 0.000007627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023447 RMS 0.000004907 Search for a local minimum. Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.31D-07 DEPred=-1.24D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.26D-03 DXMaxT set to 7.39D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 1 1 0 Eigenvalues --- 0.00322 0.00446 0.00607 0.01016 0.01140 Eigenvalues --- 0.01913 0.01969 0.02696 0.02813 0.02819 Eigenvalues --- 0.02831 0.02838 0.02848 0.02848 0.02856 Eigenvalues --- 0.02857 0.02861 0.02863 0.02863 0.02865 Eigenvalues --- 0.02866 0.02879 0.02930 0.05104 0.05520 Eigenvalues --- 0.05850 0.06647 0.07911 0.08662 0.15853 Eigenvalues --- 0.15910 0.15953 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16012 0.16017 0.16373 Eigenvalues --- 0.16627 0.17344 0.17675 0.20597 0.21950 Eigenvalues --- 0.22000 0.22006 0.22051 0.22936 0.23447 Eigenvalues --- 0.23611 0.24887 0.25627 0.30588 0.31355 Eigenvalues --- 0.31848 0.31893 0.33183 0.33217 0.33236 Eigenvalues --- 0.33253 0.33261 0.33275 0.33326 0.33390 Eigenvalues --- 0.33438 0.33696 0.33917 0.44497 0.46069 Eigenvalues --- 0.50462 0.50540 0.50585 0.50880 0.54581 Eigenvalues --- 0.56207 0.56519 0.56615 0.56742 0.56818 Eigenvalues --- 0.56907 0.57738 0.59483 0.60332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.92662 0.13527 -0.08579 0.01712 0.00678 Iteration 1 RMS(Cart)= 0.00015242 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84004 -0.00002 -0.00003 -0.00002 -0.00005 2.83999 R2 2.90240 -0.00001 -0.00001 -0.00003 -0.00004 2.90236 R3 2.08500 0.00000 0.00001 -0.00001 0.00000 2.08500 R4 2.68940 0.00001 0.00000 0.00002 0.00002 2.68943 R5 2.64571 -0.00002 0.00001 -0.00003 -0.00002 2.64569 R6 2.64501 0.00000 -0.00001 0.00001 0.00000 2.64501 R7 2.63783 0.00000 -0.00001 -0.00001 -0.00001 2.63782 R8 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R9 2.64040 0.00000 0.00000 0.00000 0.00000 2.64039 R10 2.05563 0.00000 0.00000 0.00001 0.00001 2.05563 R11 2.63973 0.00000 -0.00001 0.00000 -0.00001 2.63972 R12 2.05515 0.00000 0.00000 0.00000 0.00000 2.05516 R13 2.63718 0.00000 0.00000 0.00001 0.00000 2.63719 R14 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R15 2.05732 0.00000 0.00000 0.00001 0.00001 2.05733 R16 2.84169 0.00001 -0.00002 0.00003 0.00001 2.84170 R17 2.71702 -0.00002 -0.00001 -0.00002 -0.00003 2.71699 R18 2.08186 0.00000 0.00000 0.00001 0.00001 2.08187 R19 2.64718 -0.00001 0.00000 -0.00002 -0.00002 2.64716 R20 2.64603 0.00000 -0.00001 0.00000 0.00000 2.64603 R21 2.63797 0.00000 -0.00001 0.00000 0.00000 2.63797 R22 2.05486 0.00000 0.00000 -0.00001 0.00000 2.05485 R23 2.64018 0.00000 0.00000 0.00000 -0.00001 2.64018 R24 2.05546 0.00000 0.00000 0.00001 0.00001 2.05546 R25 2.64044 0.00000 -0.00001 0.00000 0.00000 2.64044 R26 2.05492 0.00000 0.00000 0.00001 0.00000 2.05493 R27 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R28 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R29 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R30 1.84003 -0.00001 0.00000 0.00000 -0.00001 1.84002 R31 1.84622 -0.00001 0.00000 -0.00002 -0.00002 1.84620 A1 1.93442 0.00001 -0.00002 0.00006 0.00004 1.93447 A2 1.92026 0.00000 0.00000 0.00000 0.00000 1.92026 A3 1.90759 -0.00001 -0.00003 -0.00003 -0.00005 1.90753 A4 1.86876 0.00000 0.00000 -0.00001 -0.00001 1.86875 A5 1.90149 0.00000 0.00001 -0.00002 -0.00001 1.90148 A6 1.93113 0.00000 0.00003 0.00000 0.00003 1.93117 A7 2.09365 0.00001 0.00000 0.00003 0.00004 2.09369 A8 2.10205 -0.00001 -0.00001 -0.00003 -0.00004 2.10201 A9 2.08571 0.00000 0.00001 0.00000 0.00001 2.08572 A10 2.09616 0.00000 -0.00001 0.00000 -0.00001 2.09615 A11 2.07833 0.00000 0.00000 0.00002 0.00002 2.07835 A12 2.10820 0.00000 0.00000 -0.00002 -0.00001 2.10819 A13 2.09894 0.00000 0.00000 0.00001 0.00001 2.09895 A14 2.09021 0.00000 0.00000 -0.00001 -0.00001 2.09020 A15 2.09404 0.00000 0.00000 0.00000 0.00000 2.09403 A16 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A17 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09685 A18 2.09643 0.00000 0.00000 0.00003 0.00002 2.09645 A19 2.09579 0.00000 0.00000 -0.00001 0.00000 2.09579 A20 2.09632 0.00000 0.00000 0.00002 0.00002 2.09635 A21 2.09107 0.00000 -0.00001 -0.00001 -0.00002 2.09105 A22 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A23 2.08836 0.00000 0.00001 0.00001 0.00002 2.08837 A24 2.09492 0.00000 0.00000 -0.00001 -0.00001 2.09491 A25 1.96279 0.00001 -0.00001 0.00002 0.00001 1.96280 A26 1.81359 -0.00002 -0.00003 -0.00009 -0.00012 1.81347 A27 1.87059 0.00000 0.00002 0.00001 0.00003 1.87062 A28 1.96419 0.00001 -0.00001 0.00003 0.00001 1.96420 A29 1.92710 0.00000 0.00002 0.00005 0.00006 1.92716 A30 1.92055 0.00000 0.00001 -0.00001 0.00000 1.92055 A31 2.09469 0.00001 0.00001 0.00002 0.00003 2.09472 A32 2.10178 -0.00001 0.00000 -0.00003 -0.00003 2.10175 A33 2.08497 0.00000 0.00000 0.00000 0.00000 2.08496 A34 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A35 2.08055 0.00000 0.00000 0.00000 0.00000 2.08056 A36 2.10496 0.00000 0.00000 0.00000 -0.00001 2.10495 A37 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A38 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A39 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A40 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A41 2.09627 0.00000 0.00000 -0.00001 -0.00001 2.09626 A42 2.09609 0.00000 0.00000 0.00002 0.00002 2.09610 A43 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A44 2.09580 0.00000 0.00000 0.00001 0.00001 2.09581 A45 2.09118 0.00000 0.00000 -0.00001 -0.00001 2.09117 A46 2.09949 0.00000 0.00000 0.00000 0.00000 2.09950 A47 2.08740 0.00000 0.00000 0.00001 0.00001 2.08741 A48 2.09627 0.00000 0.00000 -0.00001 -0.00001 2.09626 A49 1.87646 -0.00002 -0.00004 -0.00004 -0.00008 1.87638 A50 1.82649 0.00000 0.00002 -0.00002 0.00000 1.82649 D1 1.46911 0.00000 0.00016 -0.00011 0.00005 1.46916 D2 -1.60822 0.00000 0.00011 -0.00012 -0.00001 -1.60823 D3 -2.75059 0.00000 0.00015 -0.00009 0.00006 -2.75053 D4 0.45527 0.00000 0.00011 -0.00010 0.00000 0.45528 D5 -0.62683 0.00000 0.00017 -0.00010 0.00007 -0.62677 D6 2.57903 0.00000 0.00013 -0.00012 0.00001 2.57904 D7 1.08054 0.00000 0.00004 -0.00013 -0.00009 1.08045 D8 -3.07360 0.00000 0.00000 -0.00015 -0.00015 -3.07374 D9 -1.04044 0.00000 0.00001 -0.00020 -0.00019 -1.04063 D10 -1.01398 0.00000 0.00005 -0.00016 -0.00011 -1.01409 D11 1.11507 0.00000 0.00001 -0.00018 -0.00017 1.11491 D12 -3.13496 0.00000 0.00002 -0.00023 -0.00021 -3.13517 D13 -3.10307 0.00000 0.00000 -0.00014 -0.00014 -3.10321 D14 -0.97402 0.00000 -0.00004 -0.00016 -0.00019 -0.97421 D15 1.05913 -0.00001 -0.00003 -0.00021 -0.00024 1.05889 D16 2.89650 0.00000 0.00020 0.00015 0.00034 2.89684 D17 0.78046 0.00000 0.00023 0.00010 0.00033 0.78079 D18 -1.26951 0.00000 0.00020 0.00012 0.00032 -1.26919 D19 -3.08140 0.00000 -0.00005 0.00000 -0.00005 -3.08145 D20 0.09374 0.00000 -0.00004 -0.00015 -0.00020 0.09354 D21 -0.00347 0.00000 0.00000 0.00001 0.00001 -0.00346 D22 -3.11152 0.00000 0.00000 -0.00014 -0.00014 -3.11166 D23 3.07762 0.00000 0.00005 0.00001 0.00005 3.07768 D24 -0.06556 0.00000 0.00004 0.00013 0.00017 -0.06539 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 3.14001 0.00000 0.00000 0.00012 0.00011 3.14012 D27 0.00948 0.00000 0.00000 -0.00005 -0.00006 0.00943 D28 -3.13197 0.00000 -0.00001 0.00002 0.00001 -3.13197 D29 3.11695 0.00000 -0.00001 0.00010 0.00009 3.11704 D30 -0.02451 0.00001 -0.00001 0.00017 0.00016 -0.02435 D31 -0.01197 0.00000 0.00001 0.00010 0.00011 -0.01186 D32 -3.13994 0.00000 -0.00002 0.00004 0.00002 -3.13992 D33 3.12949 0.00000 0.00002 0.00003 0.00004 3.12953 D34 0.00152 0.00000 -0.00001 -0.00003 -0.00004 0.00148 D35 0.00849 0.00000 -0.00001 -0.00010 -0.00011 0.00838 D36 -3.13241 0.00000 0.00001 -0.00004 -0.00003 -3.13243 D37 3.13646 0.00000 0.00002 -0.00004 -0.00002 3.13644 D38 -0.00444 0.00000 0.00004 0.00002 0.00006 -0.00438 D39 -0.00254 0.00000 0.00000 0.00005 0.00006 -0.00248 D40 3.14066 0.00000 0.00001 -0.00007 -0.00006 3.14059 D41 3.13836 0.00000 -0.00002 0.00000 -0.00002 3.13833 D42 -0.00163 0.00000 -0.00001 -0.00013 -0.00014 -0.00178 D43 1.41751 -0.00001 -0.00008 0.00008 0.00001 1.41752 D44 -1.66016 -0.00001 -0.00009 0.00014 0.00005 -1.66011 D45 -0.62367 0.00001 -0.00002 0.00017 0.00014 -0.62353 D46 2.58184 0.00001 -0.00004 0.00023 0.00018 2.58203 D47 -2.77723 0.00000 -0.00004 0.00013 0.00009 -2.77714 D48 0.42828 0.00000 -0.00006 0.00019 0.00013 0.42841 D49 3.08419 0.00000 0.00034 -0.00033 0.00001 3.08421 D50 -1.07087 0.00000 0.00031 -0.00036 -0.00005 -1.07092 D51 1.08634 0.00000 0.00033 -0.00029 0.00004 1.08638 D52 -3.08565 0.00000 -0.00001 0.00007 0.00006 -3.08559 D53 0.07456 0.00000 -0.00003 0.00003 0.00000 0.07456 D54 -0.00736 0.00000 0.00000 0.00002 0.00002 -0.00734 D55 -3.13034 0.00000 -0.00002 -0.00003 -0.00004 -3.13038 D56 3.08326 0.00000 0.00001 -0.00007 -0.00006 3.08321 D57 -0.05227 0.00000 0.00002 0.00000 0.00001 -0.05225 D58 0.00524 0.00000 0.00000 -0.00001 -0.00002 0.00522 D59 -3.13029 0.00000 0.00000 0.00005 0.00005 -3.13024 D60 0.00849 0.00000 -0.00001 -0.00003 -0.00004 0.00845 D61 -3.13714 0.00000 -0.00001 0.00002 0.00002 -3.13712 D62 3.13120 0.00000 0.00001 0.00001 0.00002 3.13123 D63 -0.01443 0.00000 0.00002 0.00007 0.00008 -0.01435 D64 -0.00741 0.00000 0.00002 0.00005 0.00006 -0.00735 D65 -3.14113 0.00000 -0.00001 0.00001 0.00001 -3.14112 D66 3.13823 0.00000 0.00001 -0.00001 0.00000 3.13823 D67 0.00451 0.00000 -0.00001 -0.00004 -0.00005 0.00446 D68 0.00528 0.00000 -0.00002 -0.00004 -0.00006 0.00522 D69 -3.13919 0.00000 0.00001 -0.00001 0.00000 -3.13919 D70 3.13900 0.00000 0.00001 -0.00001 -0.00001 3.13899 D71 -0.00547 0.00000 0.00003 0.00002 0.00005 -0.00542 D72 -0.00423 0.00000 0.00001 0.00003 0.00004 -0.00419 D73 3.13127 0.00000 0.00001 -0.00004 -0.00003 3.13124 D74 3.14023 0.00000 -0.00001 0.00000 -0.00002 3.14022 D75 -0.00745 0.00000 -0.00002 -0.00007 -0.00009 -0.00754 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.186622D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5029 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5359 -DE/DX = 0.0 ! ! R3 R(1,28) 1.1033 -DE/DX = 0.0 ! ! R4 R(1,29) 1.4232 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4001 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3955 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0876 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0887 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5038 -DE/DX = 0.0 ! ! R17 R(13,25) 1.4378 -DE/DX = 0.0 ! ! R18 R(13,27) 1.1017 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4008 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4002 -DE/DX = 0.0 ! ! R21 R(15,16) 1.396 -DE/DX = 0.0 ! ! R22 R(15,24) 1.0874 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3971 -DE/DX = 0.0 ! ! R24 R(16,23) 1.0877 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3973 -DE/DX = 0.0 ! ! R26 R(17,22) 1.0874 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3952 -DE/DX = 0.0 ! ! R28 R(18,21) 1.0875 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0888 -DE/DX = 0.0 ! ! R30 R(25,26) 0.9737 -DE/DX = 0.0 ! ! R31 R(29,30) 0.977 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.8343 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.0229 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.2967 -DE/DX = 0.0 ! ! A4 A(13,1,28) 107.072 -DE/DX = 0.0 ! ! A5 A(13,1,29) 108.9474 -DE/DX = 0.0 ! ! A6 A(28,1,29) 110.6459 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9575 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4386 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5024 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1009 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.0795 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.7912 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2605 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.76 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.9794 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7372 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1416 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1166 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0802 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1105 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8093 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3157 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.6541 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0302 -DE/DX = 0.0 ! ! A25 A(1,13,14) 112.4595 -DE/DX = 0.0 ! ! A26 A(1,13,25) 103.9112 -DE/DX = 0.0 ! ! A27 A(1,13,27) 107.1768 -DE/DX = 0.0 ! ! A28 A(14,13,25) 112.5398 -DE/DX = 0.0 ! ! A29 A(14,13,27) 110.4148 -DE/DX = 0.0 ! ! A30 A(25,13,27) 110.0392 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.0169 -DE/DX = 0.0 ! ! A32 A(13,14,19) 120.4229 -DE/DX = 0.0 ! ! A33 A(15,14,19) 119.4598 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.179 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.207 -DE/DX = 0.0 ! ! A36 A(16,15,24) 120.6053 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.1691 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.8116 -DE/DX = 0.0 ! ! A39 A(17,16,23) 120.0189 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.794 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.1077 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.0968 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1038 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.0804 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.8156 -DE/DX = 0.0 ! ! A46 A(14,19,18) 120.2921 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.5995 -DE/DX = 0.0 ! ! A48 A(18,19,20) 120.1075 -DE/DX = 0.0 ! ! A49 A(13,25,26) 107.5132 -DE/DX = 0.0 ! ! A50 A(1,29,30) 104.6503 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 84.1736 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -92.144 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -157.5972 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 26.0853 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -35.915 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 147.7675 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 61.9103 -DE/DX = 0.0 ! ! D8 D(2,1,13,25) -176.104 -DE/DX = 0.0 ! ! D9 D(2,1,13,27) -59.613 -DE/DX = 0.0 ! ! D10 D(28,1,13,14) -58.0967 -DE/DX = 0.0 ! ! D11 D(28,1,13,25) 63.889 -DE/DX = 0.0 ! ! D12 D(28,1,13,27) -179.62 -DE/DX = 0.0 ! ! D13 D(29,1,13,14) -177.793 -DE/DX = 0.0 ! ! D14 D(29,1,13,25) -55.8073 -DE/DX = 0.0 ! ! D15 D(29,1,13,27) 60.6837 -DE/DX = 0.0 ! ! D16 D(2,1,29,30) 165.957 -DE/DX = 0.0 ! ! D17 D(13,1,29,30) 44.717 -DE/DX = 0.0 ! ! D18 D(28,1,29,30) -72.7376 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -176.551 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 5.3709 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.1988 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) -178.2769 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) 176.3349 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) -3.7565 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.0006 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.9092 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.5434 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) -179.4489 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) 178.5882 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) -1.4042 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.6859 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.9052 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 179.3064 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.0871 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 0.4863 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.4737 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) 179.7058 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.2542 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.1454 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 179.9463 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.8147 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -0.0935 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) 81.2175 -DE/DX = 0.0 ! ! D44 D(1,13,14,19) -95.12 -DE/DX = 0.0 ! ! D45 D(25,13,14,15) -35.7337 -DE/DX = 0.0 ! ! D46 D(25,13,14,19) 147.9288 -DE/DX = 0.0 ! ! D47 D(27,13,14,15) -159.1236 -DE/DX = 0.0 ! ! D48 D(27,13,14,19) 24.5388 -DE/DX = 0.0 ! ! D49 D(1,13,25,26) 176.7113 -DE/DX = 0.0 ! ! D50 D(14,13,25,26) -61.3562 -DE/DX = 0.0 ! ! D51 D(27,13,25,26) 62.2429 -DE/DX = 0.0 ! ! D52 D(13,14,15,16) -176.7947 -DE/DX = 0.0 ! ! D53 D(13,14,15,24) 4.272 -DE/DX = 0.0 ! ! D54 D(19,14,15,16) -0.4219 -DE/DX = 0.0 ! ! D55 D(19,14,15,24) -179.3552 -DE/DX = 0.0 ! ! D56 D(13,14,19,18) 176.658 -DE/DX = 0.0 ! ! D57 D(13,14,19,20) -2.9947 -DE/DX = 0.0 ! ! D58 D(15,14,19,18) 0.3002 -DE/DX = 0.0 ! ! D59 D(15,14,19,20) -179.3525 -DE/DX = 0.0 ! ! D60 D(14,15,16,17) 0.4865 -DE/DX = 0.0 ! ! D61 D(14,15,16,23) -179.745 -DE/DX = 0.0 ! ! D62 D(24,15,16,17) 179.4048 -DE/DX = 0.0 ! ! D63 D(24,15,16,23) -0.8268 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -0.4248 -DE/DX = 0.0 ! ! D65 D(15,16,17,22) -179.9735 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) 179.8073 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) 0.2585 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) 0.3025 -DE/DX = 0.0 ! ! D69 D(16,17,18,21) -179.8622 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) 179.8513 -DE/DX = 0.0 ! ! D71 D(22,17,18,21) -0.3134 -DE/DX = 0.0 ! ! D72 D(17,18,19,14) -0.2421 -DE/DX = 0.0 ! ! D73 D(17,18,19,20) 179.4088 -DE/DX = 0.0 ! ! D74 D(21,18,19,14) 179.9221 -DE/DX = 0.0 ! ! D75 D(21,18,19,20) -0.427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055991 0.000295 -0.036439 2 6 0 0.148555 0.004418 1.463584 3 6 0 1.199384 0.678395 2.097345 4 6 0 1.329238 0.624279 3.486118 5 6 0 0.419415 -0.110968 4.250256 6 6 0 -0.631597 -0.781743 3.620402 7 6 0 -0.765422 -0.725387 2.232440 8 1 0 -1.584349 -1.249195 1.742318 9 1 0 -1.348269 -1.348816 4.210105 10 1 0 0.521504 -0.150547 5.332271 11 1 0 2.142555 1.157397 3.973553 12 1 0 1.888292 1.265871 1.496814 13 6 0 0.933318 -1.109284 -0.634832 14 6 0 0.502361 -2.481651 -0.196456 15 6 0 -0.569267 -3.117453 -0.836520 16 6 0 -1.015177 -4.362343 -0.389188 17 6 0 -0.401517 -4.976062 0.705676 18 6 0 0.666822 -4.343986 1.347132 19 6 0 1.115294 -3.100924 0.899643 20 1 0 1.941515 -2.603922 1.405426 21 1 0 1.149364 -4.818533 2.198405 22 1 0 -0.749400 -5.946010 1.053030 23 1 0 -1.845081 -4.852560 -0.893211 24 1 0 -1.035382 -2.637780 -1.693873 25 8 0 0.809389 -0.920015 -2.054708 26 1 0 1.391436 -1.568833 -2.488707 27 1 0 1.969436 -0.911958 -0.316700 28 1 0 -0.982064 -0.202847 -0.350321 29 8 0 0.495001 1.257649 -0.538184 30 1 0 0.626868 1.109543 -1.494826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502882 0.000000 3 C 2.514002 1.400050 0.000000 4 C 3.797225 2.422578 1.395879 0.000000 5 C 4.303512 2.802181 2.422080 1.397238 0.000000 6 C 3.802216 2.424572 2.793599 2.416569 1.396882 7 C 2.519751 1.399681 2.418536 2.789428 2.419283 8 H 2.723218 2.156894 3.404529 3.878109 3.405933 9 H 4.671743 3.408093 3.881221 3.403867 2.158376 10 H 5.390965 3.889710 3.407552 2.158952 1.087541 11 H 4.666119 3.406661 2.153873 1.087792 2.157435 12 H 2.703678 2.149198 1.086444 2.163680 3.410972 13 C 1.535885 2.501907 3.275879 4.488232 5.012467 14 C 2.526837 3.010224 3.966517 4.887931 5.039867 15 C 3.278937 3.943580 5.113136 6.024125 5.990971 16 C 4.506045 4.884223 6.041206 6.736518 6.454198 17 C 5.052146 5.067759 6.039248 6.487695 6.075123 18 C 4.600017 4.380728 5.105953 5.449561 5.138850 19 C 3.408215 3.300873 3.965453 4.540128 4.544304 20 H 3.523652 3.165680 3.435567 3.889145 4.077336 21 H 5.423200 4.980205 5.498085 5.595960 5.186915 22 H 6.098700 6.031788 6.983631 7.308170 6.755450 23 H 5.281887 5.754937 6.985962 7.697440 7.352951 24 H 3.301155 4.283976 5.510402 6.562375 6.620716 25 O 2.342645 3.697250 4.466157 5.775451 6.368611 26 H 3.202997 4.431757 5.110655 6.364914 6.963032 27 H 2.138229 2.706430 2.991624 4.151060 4.888889 28 H 1.103334 2.147443 3.395051 4.554615 4.810186 29 O 1.423171 2.386983 2.788853 4.158378 4.980761 30 H 1.919173 3.194100 3.662971 5.053573 5.876959 6 7 8 9 10 6 C 0.000000 7 C 1.395537 0.000000 8 H 2.157185 1.088685 0.000000 9 H 1.087631 2.153958 2.481054 0.000000 10 H 2.158367 3.405227 4.304580 2.488204 0.000000 11 H 3.403072 3.877200 4.965874 4.303825 2.486893 12 H 3.879715 3.398301 4.294772 4.967279 4.311042 13 C 4.545686 3.354750 3.465410 5.360637 6.057647 14 C 4.329428 3.254424 3.103571 4.911815 6.000102 15 C 5.032254 3.896020 3.342332 5.404012 6.931544 16 C 5.389307 4.490296 3.815621 5.508701 7.268817 17 C 5.112815 4.531189 4.045152 5.131693 6.748551 18 C 4.420772 3.991160 3.847294 4.607413 5.786828 19 C 3.979040 3.310079 3.380395 4.483100 5.357752 20 H 3.853228 3.397111 3.792163 4.501578 4.843098 21 H 4.635685 4.519006 4.519002 4.724833 5.657333 22 H 5.768443 5.352212 4.819993 5.608918 7.315360 23 H 6.198128 5.288565 4.471939 6.210224 8.152685 24 H 5.643530 4.375621 3.746591 6.051139 7.614258 25 O 5.856828 4.571383 4.500638 6.639822 7.432524 26 H 6.483315 5.258580 5.182570 7.240750 7.995999 27 H 4.720497 3.743310 4.121003 5.629384 5.881082 28 H 4.027975 2.643981 2.415932 4.716443 5.878376 29 O 4.766778 3.632829 3.976009 5.721673 6.037048 30 H 5.596986 4.381546 4.575175 6.518507 6.943211 11 12 13 14 15 11 H 0.000000 12 H 2.492118 0.000000 13 C 5.276107 3.331254 0.000000 14 C 5.772510 4.339572 1.503758 0.000000 15 C 6.983203 5.540539 2.516184 1.400826 0.000000 16 C 7.711828 6.607868 3.799917 2.424267 1.395956 17 C 7.400719 6.695584 4.304732 2.802307 2.420937 18 C 6.272247 5.743247 3.802959 2.424459 2.792962 19 C 5.351400 4.474711 2.520785 1.400220 2.419149 20 H 4.558861 3.871238 2.722693 2.156882 3.405006 21 H 6.312632 6.169135 4.672520 3.408077 3.880482 22 H 8.206780 7.691917 5.392062 3.889718 3.406403 23 H 8.700932 7.555494 4.668873 3.408396 2.154417 24 H 7.524783 5.828108 2.708071 2.152043 1.087383 25 O 6.514054 4.307602 1.437786 2.446646 2.865904 26 H 7.053886 4.915973 1.964155 2.622614 2.995379 27 H 4.766389 2.835199 1.101674 2.151906 3.402856 28 H 5.505397 3.715909 2.138052 2.723993 2.983575 29 O 4.804191 2.466281 2.409115 3.754889 4.512558 30 H 5.674748 3.250467 2.399311 3.820725 4.442027 16 17 18 19 20 16 C 0.000000 17 C 1.397124 0.000000 18 C 2.417492 1.397260 0.000000 19 C 2.791266 2.419603 1.395197 0.000000 20 H 3.880040 3.406831 2.157791 1.088792 0.000000 21 H 3.404260 2.158307 1.087524 2.153631 2.482101 22 H 2.158386 1.087417 2.158394 3.405161 4.305201 23 H 1.087701 2.157677 3.404033 3.878965 4.967737 24 H 2.162574 3.409865 3.880251 3.400916 4.297524 25 O 4.237053 5.053467 4.828707 3.684852 4.011207 26 H 4.243049 5.002796 4.789592 3.728869 4.066726 27 H 4.562710 4.814936 4.030378 2.645868 2.414381 28 H 4.159809 4.922981 4.769612 3.789481 4.170746 29 O 5.821266 6.419508 5.912888 4.631335 4.558701 30 H 5.818959 6.552432 6.149739 4.868272 4.891787 21 22 23 24 25 21 H 0.000000 22 H 2.487648 0.000000 23 H 4.304178 2.486766 0.000000 24 H 4.967759 4.309483 2.490366 0.000000 25 O 5.779533 6.111340 4.884690 2.546389 0.000000 26 H 5.708605 6.023848 4.878884 2.768366 0.973704 27 H 4.718008 5.883018 5.514639 3.728806 2.089604 28 H 5.687139 5.916709 4.760185 2.781524 2.574601 29 O 6.696051 7.481523 6.552608 4.341896 2.672247 30 H 7.003931 7.626697 6.482218 4.104282 2.113265 26 27 28 29 30 26 H 0.000000 27 H 2.341620 0.000000 28 H 3.474495 3.035675 0.000000 29 O 3.549244 2.632529 2.085680 0.000000 30 H 2.957374 2.697580 2.370849 0.976979 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.579173 1.527306 0.533760 2 6 0 1.465419 0.322469 0.386819 3 6 0 2.516145 0.336117 -0.538345 4 6 0 3.296083 -0.805767 -0.728812 5 6 0 3.026349 -1.971175 -0.006771 6 6 0 1.980438 -1.986220 0.919038 7 6 0 1.202234 -0.844296 1.113800 8 1 0 0.386730 -0.857197 1.834925 9 1 0 1.770586 -2.887467 1.490578 10 1 0 3.636210 -2.859247 -0.155572 11 1 0 4.116749 -0.786227 -1.442547 12 1 0 2.732358 1.253739 -1.078328 13 6 0 -0.541008 1.512865 -0.516921 14 6 0 -1.446955 0.321123 -0.374444 15 6 0 -2.473481 0.331181 0.578687 16 6 0 -3.273860 -0.798078 0.759963 17 6 0 -3.048726 -1.947792 -0.001238 18 6 0 -2.024828 -1.961550 -0.951912 19 6 0 -1.225663 -0.832831 -1.136046 20 1 0 -0.421618 -0.846754 -1.870067 21 1 0 -1.846943 -2.853220 -1.548560 22 1 0 -3.673084 -2.826749 0.140492 23 1 0 -4.071931 -0.782283 1.498831 24 1 0 -2.648565 1.233018 1.160440 25 8 0 -1.229645 2.757112 -0.305132 26 1 0 -1.924157 2.826876 -0.984018 27 1 0 -0.058257 1.512383 -1.507191 28 1 0 0.093956 1.520773 1.524653 29 8 0 1.357058 2.706879 0.363709 30 1 0 0.700740 3.420315 0.242281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319319 0.4722843 0.3280298 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58171 -20.55375 -11.29280 -11.28326 -11.24232 Alpha occ. eigenvalues -- -11.24066 -11.23992 -11.23925 -11.23847 -11.23797 Alpha occ. eigenvalues -- -11.23195 -11.23070 -11.22989 -11.22911 -11.22853 Alpha occ. eigenvalues -- -11.22574 -1.38171 -1.34221 -1.15549 -1.14199 Alpha occ. eigenvalues -- -1.06096 -1.01959 -1.01418 -1.00375 -0.95529 Alpha occ. eigenvalues -- -0.86573 -0.82926 -0.81923 -0.80823 -0.77351 Alpha occ. eigenvalues -- -0.72571 -0.70286 -0.68055 -0.66476 -0.65704 Alpha occ. eigenvalues -- -0.62536 -0.62133 -0.61665 -0.60008 -0.58966 Alpha occ. eigenvalues -- -0.58541 -0.57443 -0.56695 -0.54152 -0.52713 Alpha occ. eigenvalues -- -0.50874 -0.49872 -0.49044 -0.48839 -0.48240 Alpha occ. eigenvalues -- -0.46891 -0.45958 -0.43569 -0.33909 -0.33154 Alpha occ. eigenvalues -- -0.32240 -0.31640 Alpha virt. eigenvalues -- 0.13111 0.13616 0.14549 0.15051 0.22177 Alpha virt. eigenvalues -- 0.23885 0.24542 0.26206 0.28407 0.29248 Alpha virt. eigenvalues -- 0.30066 0.30970 0.31260 0.32137 0.33336 Alpha virt. eigenvalues -- 0.33823 0.34486 0.35199 0.35486 0.36227 Alpha virt. eigenvalues -- 0.41417 0.42749 0.43704 0.45724 0.46493 Alpha virt. eigenvalues -- 0.47558 0.48491 0.50451 0.50849 0.52644 Alpha virt. eigenvalues -- 0.52893 0.54831 0.56223 0.66514 0.68316 Alpha virt. eigenvalues -- 0.68862 0.72226 0.74947 0.75832 0.76212 Alpha virt. eigenvalues -- 0.76934 0.77422 0.78398 0.79460 0.80374 Alpha virt. eigenvalues -- 0.81312 0.81915 0.82211 0.83079 0.83516 Alpha virt. eigenvalues -- 0.83671 0.84546 0.84732 0.85427 0.86310 Alpha virt. eigenvalues -- 0.87321 0.89044 0.90881 0.91986 0.92516 Alpha virt. eigenvalues -- 0.94644 0.97279 0.99323 0.99688 1.02397 Alpha virt. eigenvalues -- 1.04411 1.05886 1.08307 1.09717 1.10634 Alpha virt. eigenvalues -- 1.10796 1.11227 1.11456 1.11683 1.12412 Alpha virt. eigenvalues -- 1.13025 1.13959 1.15348 1.16668 1.17800 Alpha virt. eigenvalues -- 1.18510 1.18654 1.19283 1.19947 1.20831 Alpha virt. eigenvalues -- 1.22247 1.23350 1.24776 1.26501 1.26962 Alpha virt. eigenvalues -- 1.31740 1.33242 1.34673 1.36098 1.37100 Alpha virt. eigenvalues -- 1.38465 1.41282 1.42656 1.43339 1.45470 Alpha virt. eigenvalues -- 1.46186 1.48614 1.49586 1.50767 1.54451 Alpha virt. eigenvalues -- 1.59252 1.60561 1.64087 1.67003 1.67363 Alpha virt. eigenvalues -- 1.69515 1.70859 1.72393 1.72723 1.74332 Alpha virt. eigenvalues -- 1.75624 1.76992 1.77419 1.78043 1.79095 Alpha virt. eigenvalues -- 1.80162 1.81713 1.82330 1.94287 1.95363 Alpha virt. eigenvalues -- 1.97159 2.02239 2.06549 2.08283 2.11069 Alpha virt. eigenvalues -- 2.12149 2.14567 2.15218 2.15785 2.18018 Alpha virt. eigenvalues -- 2.18483 2.20758 2.23186 2.23774 2.26701 Alpha virt. eigenvalues -- 2.28631 2.30973 2.31108 2.32785 2.35218 Alpha virt. eigenvalues -- 2.36873 2.39427 2.40382 2.44602 2.44832 Alpha virt. eigenvalues -- 2.45911 2.47172 2.47539 2.48140 2.49106 Alpha virt. eigenvalues -- 2.49731 2.50407 2.53441 2.56334 2.60792 Alpha virt. eigenvalues -- 2.61490 2.62842 2.63768 2.64426 2.65048 Alpha virt. eigenvalues -- 2.68710 2.73153 2.77726 2.81696 2.84531 Alpha virt. eigenvalues -- 2.85510 2.89525 2.91682 2.92460 2.93242 Alpha virt. eigenvalues -- 2.95487 2.99326 3.00691 3.02042 3.06798 Alpha virt. eigenvalues -- 3.08175 3.09235 3.09880 3.10807 3.12559 Alpha virt. eigenvalues -- 3.17212 3.19372 3.20921 3.29314 3.33333 Alpha virt. eigenvalues -- 3.36507 3.45070 3.46227 3.78668 3.79880 Alpha virt. eigenvalues -- 4.23587 4.32582 4.51028 4.51901 4.52959 Alpha virt. eigenvalues -- 4.56732 4.58398 4.64526 4.71857 4.75821 Alpha virt. eigenvalues -- 4.80876 4.85813 4.87896 5.06356 5.14668 Alpha virt. eigenvalues -- 5.16096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770144 0.342013 -0.038035 0.002262 0.000125 0.002958 2 C 0.342013 4.914478 0.551484 -0.042689 -0.028884 -0.040508 3 C -0.038035 0.551484 4.926714 0.533106 -0.045551 -0.034589 4 C 0.002262 -0.042689 0.533106 4.914069 0.548670 -0.043146 5 C 0.000125 -0.028884 -0.045551 0.548670 4.898701 0.551177 6 C 0.002958 -0.040508 -0.034589 -0.043146 0.551177 4.898090 7 C -0.040171 0.551995 -0.038419 -0.034825 -0.046413 0.542499 8 H -0.001965 -0.033982 0.002757 0.000097 0.002394 -0.027548 9 H -0.000098 0.001956 0.000239 0.002418 -0.030396 0.381309 10 H 0.000005 0.000222 0.002284 -0.030447 0.382204 -0.030302 11 H -0.000098 0.001985 -0.029776 0.382052 -0.030609 0.002416 12 H -0.003605 -0.027356 0.377488 -0.029899 0.002153 0.000071 13 C 0.371594 -0.063688 -0.005717 -0.000033 0.000023 -0.000168 14 C -0.063515 -0.007351 -0.000181 0.000014 0.000039 0.000120 15 C -0.005295 -0.000546 0.000018 -0.000001 0.000002 0.000008 16 C -0.000036 0.000019 -0.000001 0.000000 0.000000 0.000003 17 C 0.000016 0.000039 0.000002 0.000000 0.000000 -0.000026 18 C -0.000111 0.000117 0.000007 0.000004 -0.000025 0.000005 19 C -0.002320 -0.000224 -0.000307 -0.000119 -0.000100 0.000344 20 H -0.000121 0.000483 0.001669 0.000534 0.000065 -0.000249 21 H 0.000002 -0.000008 -0.000003 -0.000001 0.000002 0.000019 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000154 0.000048 0.000001 0.000000 0.000000 0.000000 25 O -0.056323 0.002852 -0.000010 0.000000 0.000000 0.000000 26 H 0.006461 -0.000200 -0.000002 0.000000 0.000000 0.000000 27 H -0.043002 -0.002249 0.003059 -0.000006 -0.000003 -0.000015 28 H 0.410692 -0.060255 0.003972 -0.000007 -0.000004 0.000205 29 O 0.210781 -0.050813 -0.001575 0.000316 0.000001 -0.000041 30 H -0.029648 0.006313 -0.000145 0.000003 0.000000 0.000002 7 8 9 10 11 12 1 C -0.040171 -0.001965 -0.000098 0.000005 -0.000098 -0.003605 2 C 0.551995 -0.033982 0.001956 0.000222 0.001985 -0.027356 3 C -0.038419 0.002757 0.000239 0.002284 -0.029776 0.377488 4 C -0.034825 0.000097 0.002418 -0.030447 0.382052 -0.029899 5 C -0.046413 0.002394 -0.030396 0.382204 -0.030609 0.002153 6 C 0.542499 -0.027548 0.381309 -0.030302 0.002416 0.000071 7 C 4.917704 0.378677 -0.028881 0.002478 0.000260 0.002821 8 H 0.378677 0.467492 -0.001419 -0.000101 0.000010 -0.000102 9 H -0.028881 -0.001419 0.476864 -0.001451 -0.000105 0.000009 10 H 0.002478 -0.000101 -0.001451 0.478215 -0.001464 -0.000093 11 H 0.000260 0.000010 -0.000105 -0.001464 0.477553 -0.001172 12 H 0.002821 -0.000102 0.000009 -0.000093 -0.001172 0.441343 13 C -0.003831 -0.000106 0.000002 0.000000 -0.000001 0.000081 14 C -0.001392 0.000247 -0.000007 0.000000 0.000000 0.000069 15 C -0.000509 0.001850 -0.000003 0.000000 0.000000 0.000002 16 C -0.000141 0.000613 -0.000001 0.000000 0.000000 0.000000 17 C -0.000075 0.000074 0.000002 0.000000 0.000000 0.000000 18 C 0.000204 -0.000237 0.000021 0.000000 0.000000 0.000000 19 C -0.001552 -0.001016 0.000006 -0.000001 0.000000 -0.000014 20 H -0.000848 -0.000009 0.000001 0.000000 0.000000 0.000015 21 H 0.000002 0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.000003 0.000020 0.000000 0.000000 0.000000 0.000000 25 O -0.000008 -0.000008 0.000000 0.000000 0.000000 -0.000025 26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000868 0.000025 0.000000 0.000000 0.000001 0.000950 28 H 0.001268 0.002658 -0.000006 0.000000 0.000002 0.000185 29 O 0.000795 0.000023 0.000000 0.000000 -0.000003 0.006817 30 H -0.000096 -0.000002 0.000000 0.000000 0.000000 -0.000184 13 14 15 16 17 18 1 C 0.371594 -0.063515 -0.005295 -0.000036 0.000016 -0.000111 2 C -0.063688 -0.007351 -0.000546 0.000019 0.000039 0.000117 3 C -0.005717 -0.000181 0.000018 -0.000001 0.000002 0.000007 4 C -0.000033 0.000014 -0.000001 0.000000 0.000000 0.000004 5 C 0.000023 0.000039 0.000002 0.000000 0.000000 -0.000025 6 C -0.000168 0.000120 0.000008 0.000003 -0.000026 0.000005 7 C -0.003831 -0.001392 -0.000509 -0.000141 -0.000075 0.000204 8 H -0.000106 0.000247 0.001850 0.000613 0.000074 -0.000237 9 H 0.000002 -0.000007 -0.000003 -0.000001 0.000002 0.000021 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000081 0.000069 0.000002 0.000000 0.000000 0.000000 13 C 4.878300 0.318107 -0.044122 0.001849 0.000072 0.002678 14 C 0.318107 4.985512 0.540748 -0.042518 -0.030541 -0.039011 15 C -0.044122 0.540748 4.950549 0.533762 -0.044863 -0.034458 16 C 0.001849 -0.042518 0.533762 4.908465 0.548545 -0.042692 17 C 0.000072 -0.030541 -0.044863 0.548545 4.898338 0.548848 18 C 0.002678 -0.039011 -0.034458 -0.042692 0.548848 4.897056 19 C -0.039406 0.542896 -0.038976 -0.034345 -0.045445 0.541585 20 H -0.001898 -0.034494 0.002761 0.000091 0.002382 -0.026532 21 H -0.000083 0.001973 0.000197 0.002441 -0.030071 0.381427 22 H 0.000004 0.000201 0.002363 -0.030219 0.382182 -0.029872 23 H -0.000088 0.002108 -0.030104 0.382213 -0.029892 0.002398 24 H -0.004292 -0.030550 0.378024 -0.027873 0.002245 0.000055 25 O 0.181917 -0.043671 -0.003644 0.000356 0.000000 -0.000046 26 H -0.020482 0.000261 0.000980 -0.000094 -0.000010 -0.000015 27 H 0.408521 -0.060880 0.004643 0.000000 -0.000006 0.000195 28 H -0.052695 -0.000968 0.003746 -0.000005 -0.000001 -0.000007 29 O -0.044900 0.004470 -0.000007 0.000000 0.000000 0.000000 30 H -0.009470 0.000618 0.000012 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.002320 -0.000121 0.000002 0.000000 -0.000001 -0.000154 2 C -0.000224 0.000483 -0.000008 0.000000 0.000000 0.000048 3 C -0.000307 0.001669 -0.000003 0.000000 0.000000 0.000001 4 C -0.000119 0.000534 -0.000001 0.000000 0.000000 0.000000 5 C -0.000100 0.000065 0.000002 0.000000 0.000000 0.000000 6 C 0.000344 -0.000249 0.000019 0.000000 0.000000 0.000000 7 C -0.001552 -0.000848 0.000002 -0.000001 0.000000 -0.000003 8 H -0.001016 -0.000009 0.000001 0.000000 0.000001 0.000020 9 H 0.000006 0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000014 0.000015 0.000000 0.000000 0.000000 0.000000 13 C -0.039406 -0.001898 -0.000083 0.000004 -0.000088 -0.004292 14 C 0.542896 -0.034494 0.001973 0.000201 0.002108 -0.030550 15 C -0.038976 0.002761 0.000197 0.002363 -0.030104 0.378024 16 C -0.034345 0.000091 0.002441 -0.030219 0.382213 -0.027873 17 C -0.045445 0.002382 -0.030071 0.382182 -0.029892 0.002245 18 C 0.541585 -0.026532 0.381427 -0.029872 0.002398 0.000055 19 C 4.917950 0.378601 -0.028443 0.002470 0.000229 0.002875 20 H 0.378601 0.460475 -0.001401 -0.000098 0.000009 -0.000097 21 H -0.028443 -0.001401 0.470302 -0.001420 -0.000102 0.000009 22 H 0.002470 -0.000098 -0.001420 0.472398 -0.001434 -0.000093 23 H 0.000229 0.000009 -0.000102 -0.001434 0.472298 -0.001205 24 H 0.002875 -0.000097 0.000009 -0.000093 -0.001205 0.447746 25 O 0.002018 0.000018 0.000000 0.000000 0.000000 0.007474 26 H 0.000148 -0.000008 0.000000 0.000000 0.000001 -0.000429 27 H 0.000502 0.002799 -0.000005 0.000000 0.000001 0.000192 28 H 0.000674 0.000025 0.000000 0.000000 0.000000 0.001069 29 O -0.000005 0.000002 0.000000 0.000000 0.000000 -0.000013 30 H -0.000019 0.000000 0.000000 0.000000 0.000000 0.000002 25 26 27 28 29 30 1 C -0.056323 0.006461 -0.043002 0.410692 0.210781 -0.029648 2 C 0.002852 -0.000200 -0.002249 -0.060255 -0.050813 0.006313 3 C -0.000010 -0.000002 0.003059 0.003972 -0.001575 -0.000145 4 C 0.000000 0.000000 -0.000006 -0.000007 0.000316 0.000003 5 C 0.000000 0.000000 -0.000003 -0.000004 0.000001 0.000000 6 C 0.000000 0.000000 -0.000015 0.000205 -0.000041 0.000002 7 C -0.000008 -0.000002 0.000868 0.001268 0.000795 -0.000096 8 H -0.000008 0.000000 0.000025 0.002658 0.000023 -0.000002 9 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000001 0.000002 -0.000003 0.000000 12 H -0.000025 0.000000 0.000950 0.000185 0.006817 -0.000184 13 C 0.181917 -0.020482 0.408521 -0.052695 -0.044900 -0.009470 14 C -0.043671 0.000261 -0.060880 -0.000968 0.004470 0.000618 15 C -0.003644 0.000980 0.004643 0.003746 -0.000007 0.000012 16 C 0.000356 -0.000094 0.000000 -0.000005 0.000000 0.000000 17 C 0.000000 -0.000010 -0.000006 -0.000001 0.000000 0.000000 18 C -0.000046 -0.000015 0.000195 -0.000007 0.000000 0.000000 19 C 0.002018 0.000148 0.000502 0.000674 -0.000005 -0.000019 20 H 0.000018 -0.000008 0.002799 0.000025 0.000002 0.000000 21 H 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 24 H 0.007474 -0.000429 0.000192 0.001069 -0.000013 0.000002 25 O 8.461672 0.254835 -0.032246 0.000106 -0.005456 0.016562 26 H 0.254835 0.314428 -0.003906 -0.000317 -0.000020 -0.000525 27 H -0.032246 -0.003906 0.534768 0.004842 0.001832 0.000066 28 H 0.000106 -0.000317 0.004842 0.542768 -0.032265 -0.000795 29 O -0.005456 -0.000020 0.001832 -0.032265 8.425611 0.257758 30 H 0.016562 -0.000525 0.000066 -0.000795 0.257758 0.292182 Mulliken charges: 1 1 C 0.167448 2 C -0.015250 3 C -0.208489 4 C -0.202372 5 C -0.203572 6 C -0.202633 7 C -0.202402 8 H 0.209560 9 H 0.199542 10 H 0.198452 11 H 0.198949 12 H 0.230447 13 C 0.127831 14 C -0.042304 15 C -0.217134 16 C -0.200434 17 C -0.201814 18 C -0.201592 19 C -0.198005 20 H 0.215826 21 H 0.205162 22 H 0.203520 23 H 0.203568 24 H 0.224951 25 O -0.786375 26 H 0.448896 27 H 0.179054 28 H 0.175113 29 O -0.773308 30 H 0.467364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342561 2 C -0.015250 3 C 0.021958 4 C -0.003423 5 C -0.005119 6 C -0.003092 7 C 0.007158 13 C 0.306885 14 C -0.042304 15 C 0.007817 16 C 0.003134 17 C 0.001705 18 C 0.003570 19 C 0.017822 25 O -0.337478 29 O -0.305944 Electronic spatial extent (au): = 3455.8502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4426 Y= -1.3756 Z= -1.4301 Tot= 3.1470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.4656 YY= -89.6123 ZZ= -90.7094 XY= -5.5775 XZ= -5.3373 YZ= -3.8859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5365 YY= 1.3168 ZZ= 0.2197 XY= -5.5775 XZ= -5.3373 YZ= -3.8859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4778 YYY= 10.1919 ZZZ= -2.7458 XYY= -16.9659 XXY= -10.4084 XXZ= -7.7716 XZZ= -5.4418 YZZ= 12.7606 YYZ= -11.3520 XYZ= 2.1294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2634.0548 YYYY= -1441.5882 ZZZZ= -415.2879 XXXY= -36.7672 XXXZ= -124.2301 YYYX= -32.2207 YYYZ= -27.8572 ZZZX= -13.2496 ZZZY= -6.8053 XXYY= -647.9391 XXZZ= -510.7773 YYZZ= -306.3414 XXYZ= -23.4402 YYXZ= 20.1500 ZZXY= -11.3346 N-N= 1.062158554428D+03 E-N=-3.732669271523D+03 KE= 6.865551556431D+02 B after Tr= -0.096119 -0.028784 -0.005724 Rot= 0.999744 0.000945 0.007860 -0.021209 Ang= 2.59 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,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 C,14,B14,13,A13,1,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 H,19,B19,18,A18,17,D17,0 H,18,B20,17,A19,16,D18,0 H,17,B21,16,A20,15,D19,0 H,16,B22,15,A21,14,D20,0 H,15,B23,14,A22,13,D21,0 O,13,B24,1,A23,2,D22,0 H,25,B25,13,A24,1,D23,0 H,13,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 O,1,B28,2,A27,3,D26,0 H,29,B29,1,A28,2,D27,0 Variables: B1=1.50288237 B2=1.40005017 B3=1.39587944 B4=1.39723831 B5=1.39688247 B6=1.39968119 B7=1.08868509 B8=1.08763063 B9=1.08754078 B10=1.087792 B11=1.08644369 B12=1.53588522 B13=1.50375824 B14=1.40082631 B15=1.39595605 B16=1.39712415 B17=1.39726005 B18=1.39519729 B19=1.0887925 B20=1.08752379 B21=1.08741725 B22=1.08770063 B23=1.08738313 B24=1.43778587 B25=0.97370368 B26=1.10167358 B27=1.10333428 B28=1.4231711 B29=0.97697909 A1=119.95751842 A2=120.10094951 A3=120.26054465 A4=119.73716771 A5=119.50235054 A6=119.65409426 A7=120.11052281 A8=120.11664922 A9=119.97942001 A10=120.79121211 A11=110.83430765 A12=112.45950406 A13=120.01688778 A14=120.17899364 A15=120.16913038 A16=119.7939565 A17=120.10384238 A18=120.10754542 A19=120.08037553 A20=120.10765663 A21=119.81159101 A22=119.206957 A23=103.91118528 A24=107.51323573 A25=107.17683256 A26=110.02288482 A27=109.29671778 A28=104.65027189 D1=-176.55097323 D2=0.54344335 D3=-0.68592361 D4=-0.19881525 D5=179.90922423 D6=-179.47368191 D7=179.70581539 D8=179.30641366 D9=178.58818161 D10=84.17358375 D11=61.9102695 D12=81.21749454 D13=-176.7947286 D14=0.48653345 D15=-0.42475279 D16=0.30245839 D17=179.40877814 D18=-179.86217371 D19=-179.97351096 D20=-179.7450004 D21=4.2719559 D22=-176.10402246 D23=176.71132662 D24=-59.61300745 D25=-157.59717034 D26=-35.91495726 D27=165.95704203 1\1\GINC-COMPUTE-0-1\FOpt\RMP2-FC\6-31G(d)\C14H14O2\ZDANOVSKAIA\17-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\R,R Hydrobenzoin\ \0,1\C,0.1022387709,0.015041943,-0.0289133182\C,0.1948029005,0.0191647 809,1.4711101114\C,1.2456320258,0.6931423336,2.1048710237\C,1.37548603 99,0.6390263346,3.4936434321\C,0.4656624875,-0.0962208081,4.2577819186 \C,-0.5853488966,-0.766996108,3.627927804\C,-0.7191742893,-0.710639489 4,2.2399656705\H,-1.5381007975,-1.2344480452,1.7498440588\H,-1.3020214 953,-1.3340688144,4.2176305483\H,0.5677520714,-0.135799724,5.339796787 7\H,2.1888028,1.1721435641,3.9810788696\H,1.9345399019,1.2806180871,1. 5043395441\C,0.9795663439,-1.0945369825,-0.6273064486\C,0.5486094123,- 2.4669038394,-0.1889297096\C,-0.5230189624,-3.102705786,-0.8289944385\ C,-0.968929469,-4.3475955499,-0.3816616754\C,-0.3552693207,-4.96131475 84,0.713201714\C,0.7130703123,-4.3292386308,1.354657745\C,1.1615419427 ,-3.0861770499,0.9071685572\H,1.987763348,-2.5891752987,1.4129516678\H ,1.195611643,-4.803786428,2.2059310547\H,-0.7031515933,-5.9312629819,1 .0605554739\H,-1.7988329034,-4.8378129574,-0.8856853387\H,-0.989133684 2,-2.6230333965,-1.6863470693\O,0.8556366608,-0.9052678156,-2.04718208 75\H,1.4376836642,-1.5540862803,-2.4811806453\H,2.0156835412,-0.897211 4516,-0.3091736649\H,-0.9358162335,-0.188100204,-0.3427948542\O,0.5412 491609,1.2723956551,-0.5306577742\H,0.6731162386,1.124290104,-1.487299 7965\\Version=EM64L-G09RevD.01\State=1-A\HF=-688.0173932\MP2=-690.1624 37\RMSD=4.598e-09\RMSF=7.627e-06\Dipole=0.3493797,-1.0874187,-0.162909 9\PG=C01 [X(C14H14O2)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 2 hours 56 minutes 32.6 seconds. File lengths (MBytes): RWF= 9659 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 15:49:40 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.chk" ---------------- R,R Hydrobenzoin ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0559908423,0.0002949285,-0.0364391987 C,0,0.1485549719,0.0044177664,1.4635842308 C,0,1.1993840973,0.6783953191,2.0973451432 C,0,1.3292381113,0.6242793201,3.4861175516 C,0,0.419414559,-0.1109678227,4.250256038 C,0,-0.6315968252,-0.7817431225,3.6204019235 C,0,-0.7654222179,-0.7253865039,2.23243979 H,0,-1.5843487261,-1.2491950597,1.7423181782 H,0,-1.3482694239,-1.3488158289,4.2101046678 H,0,0.5215041428,-0.1505467385,5.3322709071 H,0,2.1425548714,1.1573965496,3.973552989 H,0,1.8882919733,1.2658710726,1.4968136635 C,0,0.9333184153,-1.109283997,-0.6348323291 C,0,0.5023614837,-2.481650854,-0.1964555902 C,0,-0.569266891,-3.1174528005,-0.8365203191 C,0,-1.0151773976,-4.3623425644,-0.389187556 C,0,-0.4015172493,-4.9760617729,0.7056758335 C,0,0.6668223837,-4.3439856454,1.3471318645 C,0,1.1152940141,-3.1009240644,0.8996426767 H,0,1.9415154194,-2.6039223132,1.4054257873 H,0,1.1493637144,-4.8185334425,2.1984051742 H,0,-0.7493995219,-5.9460099964,1.0530295934 H,0,-1.845080832,-4.8525599719,-0.8932112193 H,0,-1.0353816128,-2.637780411,-1.6938729498 O,0,0.8093887322,-0.9200148301,-2.0547079681 H,0,1.3914357357,-1.5688332948,-2.4887065258 H,0,1.9694356126,-0.9119584661,-0.3166995454 H,0,-0.9820641621,-0.2028472185,-0.3503207348 O,0,0.4950012324,1.2576486406,-0.5381836548 H,0,0.62686831,1.1095430895,-1.494825677 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5029 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5359 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.1033 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.4232 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4001 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3997 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3959 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3969 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0876 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5038 calculate D2E/DX2 analytically ! ! R17 R(13,25) 1.4378 calculate D2E/DX2 analytically ! ! R18 R(13,27) 1.1017 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4008 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.4002 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.396 calculate D2E/DX2 analytically ! ! R22 R(15,24) 1.0874 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3971 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.0877 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.3973 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.0874 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.3952 calculate D2E/DX2 analytically ! ! R28 R(18,21) 1.0875 calculate D2E/DX2 analytically ! ! R29 R(19,20) 1.0888 calculate D2E/DX2 analytically ! ! R30 R(25,26) 0.9737 calculate D2E/DX2 analytically ! ! R31 R(29,30) 0.977 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.8343 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 110.0229 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 109.2967 calculate D2E/DX2 analytically ! ! A4 A(13,1,28) 107.072 calculate D2E/DX2 analytically ! ! A5 A(13,1,29) 108.9474 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 110.6459 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9575 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.4386 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5024 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.1009 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.0795 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.7912 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2605 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.76 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 119.9794 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7372 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1416 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.1166 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0802 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1105 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8093 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.3157 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.6541 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.0302 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 112.4595 calculate D2E/DX2 analytically ! ! A26 A(1,13,25) 103.9112 calculate D2E/DX2 analytically ! ! A27 A(1,13,27) 107.1768 calculate D2E/DX2 analytically ! ! A28 A(14,13,25) 112.5398 calculate D2E/DX2 analytically ! ! A29 A(14,13,27) 110.4148 calculate D2E/DX2 analytically ! ! A30 A(25,13,27) 110.0392 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 120.0169 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 120.4229 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 119.4598 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 120.179 calculate D2E/DX2 analytically ! ! A35 A(14,15,24) 119.207 calculate D2E/DX2 analytically ! ! A36 A(16,15,24) 120.6053 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 120.1691 calculate D2E/DX2 analytically ! ! A38 A(15,16,23) 119.8116 calculate D2E/DX2 analytically ! ! A39 A(17,16,23) 120.0189 calculate D2E/DX2 analytically ! ! A40 A(16,17,18) 119.794 calculate D2E/DX2 analytically ! ! A41 A(16,17,22) 120.1077 calculate D2E/DX2 analytically ! ! A42 A(18,17,22) 120.0968 calculate D2E/DX2 analytically ! ! A43 A(17,18,19) 120.1038 calculate D2E/DX2 analytically ! ! A44 A(17,18,21) 120.0804 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 119.8156 calculate D2E/DX2 analytically ! ! A46 A(14,19,18) 120.2921 calculate D2E/DX2 analytically ! ! A47 A(14,19,20) 119.5995 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 120.1075 calculate D2E/DX2 analytically ! ! A49 A(13,25,26) 107.5132 calculate D2E/DX2 analytically ! ! A50 A(1,29,30) 104.6503 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 84.1736 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -92.144 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -157.5972 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 26.0853 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -35.915 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) 147.7675 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 61.9103 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,25) -176.104 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,27) -59.613 calculate D2E/DX2 analytically ! ! D10 D(28,1,13,14) -58.0967 calculate D2E/DX2 analytically ! ! D11 D(28,1,13,25) 63.889 calculate D2E/DX2 analytically ! ! D12 D(28,1,13,27) -179.62 calculate D2E/DX2 analytically ! ! D13 D(29,1,13,14) -177.793 calculate D2E/DX2 analytically ! ! D14 D(29,1,13,25) -55.8073 calculate D2E/DX2 analytically ! ! D15 D(29,1,13,27) 60.6837 calculate D2E/DX2 analytically ! ! D16 D(2,1,29,30) 165.957 calculate D2E/DX2 analytically ! ! D17 D(13,1,29,30) 44.717 calculate D2E/DX2 analytically ! ! D18 D(28,1,29,30) -72.7376 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -176.551 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 5.3709 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -0.1988 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,12) -178.2769 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,6) 176.3349 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,8) -3.7565 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,6) 0.0006 calculate D2E/DX2 analytically ! ! D26 D(3,2,7,8) 179.9092 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 0.5434 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) -179.4489 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,5) 178.5882 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,11) -1.4042 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -0.6859 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) -179.9052 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) 179.3064 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) 0.0871 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) 0.4863 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,9) -179.4737 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,7) 179.7058 calculate D2E/DX2 analytically ! ! D38 D(10,5,6,9) -0.2542 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,2) -0.1454 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 179.9463 calculate D2E/DX2 analytically ! ! D41 D(9,6,7,2) 179.8147 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,8) -0.0935 calculate D2E/DX2 analytically ! ! D43 D(1,13,14,15) 81.2175 calculate D2E/DX2 analytically ! ! D44 D(1,13,14,19) -95.12 calculate D2E/DX2 analytically ! ! D45 D(25,13,14,15) -35.7337 calculate D2E/DX2 analytically ! ! D46 D(25,13,14,19) 147.9288 calculate D2E/DX2 analytically ! ! D47 D(27,13,14,15) -159.1236 calculate D2E/DX2 analytically ! ! D48 D(27,13,14,19) 24.5388 calculate D2E/DX2 analytically ! ! D49 D(1,13,25,26) 176.7113 calculate D2E/DX2 analytically ! ! D50 D(14,13,25,26) -61.3562 calculate D2E/DX2 analytically ! ! D51 D(27,13,25,26) 62.2429 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,16) -176.7947 calculate D2E/DX2 analytically ! ! D53 D(13,14,15,24) 4.272 calculate D2E/DX2 analytically ! ! D54 D(19,14,15,16) -0.4219 calculate D2E/DX2 analytically ! ! D55 D(19,14,15,24) -179.3552 calculate D2E/DX2 analytically ! ! D56 D(13,14,19,18) 176.658 calculate D2E/DX2 analytically ! ! D57 D(13,14,19,20) -2.9947 calculate D2E/DX2 analytically ! ! D58 D(15,14,19,18) 0.3002 calculate D2E/DX2 analytically ! ! D59 D(15,14,19,20) -179.3525 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,17) 0.4865 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,23) -179.745 calculate D2E/DX2 analytically ! ! D62 D(24,15,16,17) 179.4048 calculate D2E/DX2 analytically ! ! D63 D(24,15,16,23) -0.8268 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,18) -0.4248 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,22) -179.9735 calculate D2E/DX2 analytically ! ! D66 D(23,16,17,18) 179.8073 calculate D2E/DX2 analytically ! ! D67 D(23,16,17,22) 0.2585 calculate D2E/DX2 analytically ! ! D68 D(16,17,18,19) 0.3025 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,21) -179.8622 calculate D2E/DX2 analytically ! ! D70 D(22,17,18,19) 179.8513 calculate D2E/DX2 analytically ! ! D71 D(22,17,18,21) -0.3134 calculate D2E/DX2 analytically ! ! D72 D(17,18,19,14) -0.2421 calculate D2E/DX2 analytically ! ! D73 D(17,18,19,20) 179.4088 calculate D2E/DX2 analytically ! ! D74 D(21,18,19,14) 179.9221 calculate D2E/DX2 analytically ! ! D75 D(21,18,19,20) -0.427 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055991 0.000295 -0.036439 2 6 0 0.148555 0.004418 1.463584 3 6 0 1.199384 0.678395 2.097345 4 6 0 1.329238 0.624279 3.486118 5 6 0 0.419415 -0.110968 4.250256 6 6 0 -0.631597 -0.781743 3.620402 7 6 0 -0.765422 -0.725387 2.232440 8 1 0 -1.584349 -1.249195 1.742318 9 1 0 -1.348269 -1.348816 4.210105 10 1 0 0.521504 -0.150547 5.332271 11 1 0 2.142555 1.157397 3.973553 12 1 0 1.888292 1.265871 1.496814 13 6 0 0.933318 -1.109284 -0.634832 14 6 0 0.502361 -2.481651 -0.196456 15 6 0 -0.569267 -3.117453 -0.836520 16 6 0 -1.015177 -4.362343 -0.389188 17 6 0 -0.401517 -4.976062 0.705676 18 6 0 0.666822 -4.343986 1.347132 19 6 0 1.115294 -3.100924 0.899643 20 1 0 1.941515 -2.603922 1.405426 21 1 0 1.149364 -4.818533 2.198405 22 1 0 -0.749400 -5.946010 1.053030 23 1 0 -1.845081 -4.852560 -0.893211 24 1 0 -1.035382 -2.637780 -1.693873 25 8 0 0.809389 -0.920015 -2.054708 26 1 0 1.391436 -1.568833 -2.488707 27 1 0 1.969436 -0.911958 -0.316700 28 1 0 -0.982064 -0.202847 -0.350321 29 8 0 0.495001 1.257649 -0.538184 30 1 0 0.626868 1.109543 -1.494826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502882 0.000000 3 C 2.514002 1.400050 0.000000 4 C 3.797225 2.422578 1.395879 0.000000 5 C 4.303512 2.802181 2.422080 1.397238 0.000000 6 C 3.802216 2.424572 2.793599 2.416569 1.396882 7 C 2.519751 1.399681 2.418536 2.789428 2.419283 8 H 2.723218 2.156894 3.404529 3.878109 3.405933 9 H 4.671743 3.408093 3.881221 3.403867 2.158376 10 H 5.390965 3.889710 3.407552 2.158952 1.087541 11 H 4.666119 3.406661 2.153873 1.087792 2.157435 12 H 2.703678 2.149198 1.086444 2.163680 3.410972 13 C 1.535885 2.501907 3.275879 4.488232 5.012467 14 C 2.526837 3.010224 3.966517 4.887931 5.039867 15 C 3.278937 3.943580 5.113136 6.024125 5.990971 16 C 4.506045 4.884223 6.041206 6.736518 6.454198 17 C 5.052146 5.067759 6.039248 6.487695 6.075123 18 C 4.600017 4.380728 5.105953 5.449561 5.138850 19 C 3.408215 3.300873 3.965453 4.540128 4.544304 20 H 3.523652 3.165680 3.435567 3.889145 4.077336 21 H 5.423200 4.980205 5.498085 5.595960 5.186915 22 H 6.098700 6.031788 6.983631 7.308170 6.755450 23 H 5.281887 5.754937 6.985962 7.697440 7.352951 24 H 3.301155 4.283976 5.510402 6.562375 6.620716 25 O 2.342645 3.697250 4.466157 5.775451 6.368611 26 H 3.202997 4.431757 5.110655 6.364914 6.963032 27 H 2.138229 2.706430 2.991624 4.151060 4.888889 28 H 1.103334 2.147443 3.395051 4.554615 4.810186 29 O 1.423171 2.386983 2.788853 4.158378 4.980761 30 H 1.919173 3.194100 3.662971 5.053573 5.876959 6 7 8 9 10 6 C 0.000000 7 C 1.395537 0.000000 8 H 2.157185 1.088685 0.000000 9 H 1.087631 2.153958 2.481054 0.000000 10 H 2.158367 3.405227 4.304580 2.488204 0.000000 11 H 3.403072 3.877200 4.965874 4.303825 2.486893 12 H 3.879715 3.398301 4.294772 4.967279 4.311042 13 C 4.545686 3.354750 3.465410 5.360637 6.057647 14 C 4.329428 3.254424 3.103571 4.911815 6.000102 15 C 5.032254 3.896020 3.342332 5.404012 6.931544 16 C 5.389307 4.490296 3.815621 5.508701 7.268817 17 C 5.112815 4.531189 4.045152 5.131693 6.748551 18 C 4.420772 3.991160 3.847294 4.607413 5.786828 19 C 3.979040 3.310079 3.380395 4.483100 5.357752 20 H 3.853228 3.397111 3.792163 4.501578 4.843098 21 H 4.635685 4.519006 4.519002 4.724833 5.657333 22 H 5.768443 5.352212 4.819993 5.608918 7.315360 23 H 6.198128 5.288565 4.471939 6.210224 8.152685 24 H 5.643530 4.375621 3.746591 6.051139 7.614258 25 O 5.856828 4.571383 4.500638 6.639822 7.432524 26 H 6.483315 5.258580 5.182570 7.240750 7.995999 27 H 4.720497 3.743310 4.121003 5.629384 5.881082 28 H 4.027975 2.643981 2.415932 4.716443 5.878376 29 O 4.766778 3.632829 3.976009 5.721673 6.037048 30 H 5.596986 4.381546 4.575175 6.518507 6.943211 11 12 13 14 15 11 H 0.000000 12 H 2.492118 0.000000 13 C 5.276107 3.331254 0.000000 14 C 5.772510 4.339572 1.503758 0.000000 15 C 6.983203 5.540539 2.516184 1.400826 0.000000 16 C 7.711828 6.607868 3.799917 2.424267 1.395956 17 C 7.400719 6.695584 4.304732 2.802307 2.420937 18 C 6.272247 5.743247 3.802959 2.424459 2.792962 19 C 5.351400 4.474711 2.520785 1.400220 2.419149 20 H 4.558861 3.871238 2.722693 2.156882 3.405006 21 H 6.312632 6.169135 4.672520 3.408077 3.880482 22 H 8.206780 7.691917 5.392062 3.889718 3.406403 23 H 8.700932 7.555494 4.668873 3.408396 2.154417 24 H 7.524783 5.828108 2.708071 2.152043 1.087383 25 O 6.514054 4.307602 1.437786 2.446646 2.865904 26 H 7.053886 4.915973 1.964155 2.622614 2.995379 27 H 4.766389 2.835199 1.101674 2.151906 3.402856 28 H 5.505397 3.715909 2.138052 2.723993 2.983575 29 O 4.804191 2.466281 2.409115 3.754889 4.512558 30 H 5.674748 3.250467 2.399311 3.820725 4.442027 16 17 18 19 20 16 C 0.000000 17 C 1.397124 0.000000 18 C 2.417492 1.397260 0.000000 19 C 2.791266 2.419603 1.395197 0.000000 20 H 3.880040 3.406831 2.157791 1.088792 0.000000 21 H 3.404260 2.158307 1.087524 2.153631 2.482101 22 H 2.158386 1.087417 2.158394 3.405161 4.305201 23 H 1.087701 2.157677 3.404033 3.878965 4.967737 24 H 2.162574 3.409865 3.880251 3.400916 4.297524 25 O 4.237053 5.053467 4.828707 3.684852 4.011207 26 H 4.243049 5.002796 4.789592 3.728869 4.066726 27 H 4.562710 4.814936 4.030378 2.645868 2.414381 28 H 4.159809 4.922981 4.769612 3.789481 4.170746 29 O 5.821266 6.419508 5.912888 4.631335 4.558701 30 H 5.818959 6.552432 6.149739 4.868272 4.891787 21 22 23 24 25 21 H 0.000000 22 H 2.487648 0.000000 23 H 4.304178 2.486766 0.000000 24 H 4.967759 4.309483 2.490366 0.000000 25 O 5.779533 6.111340 4.884690 2.546389 0.000000 26 H 5.708605 6.023848 4.878884 2.768366 0.973704 27 H 4.718008 5.883018 5.514639 3.728806 2.089604 28 H 5.687139 5.916709 4.760185 2.781524 2.574601 29 O 6.696051 7.481523 6.552608 4.341896 2.672247 30 H 7.003931 7.626697 6.482218 4.104282 2.113265 26 27 28 29 30 26 H 0.000000 27 H 2.341620 0.000000 28 H 3.474495 3.035675 0.000000 29 O 3.549244 2.632529 2.085680 0.000000 30 H 2.957374 2.697580 2.370849 0.976979 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.579173 1.527306 0.533760 2 6 0 1.465419 0.322469 0.386819 3 6 0 2.516145 0.336117 -0.538345 4 6 0 3.296083 -0.805767 -0.728812 5 6 0 3.026349 -1.971175 -0.006771 6 6 0 1.980438 -1.986220 0.919038 7 6 0 1.202234 -0.844296 1.113800 8 1 0 0.386730 -0.857197 1.834925 9 1 0 1.770586 -2.887467 1.490578 10 1 0 3.636210 -2.859247 -0.155572 11 1 0 4.116749 -0.786227 -1.442547 12 1 0 2.732358 1.253739 -1.078328 13 6 0 -0.541008 1.512865 -0.516921 14 6 0 -1.446955 0.321123 -0.374444 15 6 0 -2.473481 0.331181 0.578687 16 6 0 -3.273860 -0.798078 0.759963 17 6 0 -3.048726 -1.947792 -0.001238 18 6 0 -2.024828 -1.961550 -0.951912 19 6 0 -1.225663 -0.832831 -1.136046 20 1 0 -0.421618 -0.846754 -1.870067 21 1 0 -1.846943 -2.853220 -1.548560 22 1 0 -3.673084 -2.826749 0.140492 23 1 0 -4.071931 -0.782283 1.498831 24 1 0 -2.648565 1.233018 1.160440 25 8 0 -1.229645 2.757112 -0.305132 26 1 0 -1.924157 2.826876 -0.984018 27 1 0 -0.058257 1.512383 -1.507191 28 1 0 0.093956 1.520773 1.524653 29 8 0 1.357058 2.706879 0.363709 30 1 0 0.700740 3.420315 0.242281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7319319 0.4722843 0.3280298 Standard basis: 6-31G(d) (6D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 268 symmetry adapted basis functions of A symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1062.1585544279 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 268 RedAO= T EigKep= 4.49D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Initial guess from the checkpoint file: "/scratch/webmo-13362/200541/Gau-29732.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(RHF) = -688.017393169 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0021 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 268 NBasis= 268 NAE= 57 NBE= 57 NFC= 16 NFV= 0 NROrb= 252 NOA= 41 NOB= 41 NVA= 211 NVB= 211 Disk-based method using ON**2 memory for 41 occupieds at a time. Permanent disk used for amplitudes= 180008109 words. Estimated scratch disk usage= 1322534548 words. Actual scratch disk usage= 1309797012 words. JobTyp=1 Pass 1: I= 17 to 57 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048700606D+00 E2= -0.2897034772D+00 alpha-beta T2 = 0.5389687129D+00 E2= -0.1565636852D+01 beta-beta T2 = 0.1048700606D+00 E2= -0.2897034772D+00 ANorm= 0.1322387551D+01 E2 = -0.2145043806D+01 EUMP2 = -0.69016243697486D+03 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. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 93. 90 vectors produced by pass 0 Test12= 1.29D-14 1.08D-09 XBig12= 5.70D+01 2.94D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.29D-14 1.08D-09 XBig12= 2.87D+00 1.58D-01. 90 vectors produced by pass 2 Test12= 1.29D-14 1.08D-09 XBig12= 4.43D-02 1.89D-02. 90 vectors produced by pass 3 Test12= 1.29D-14 1.08D-09 XBig12= 3.80D-04 1.64D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.08D-09 XBig12= 2.36D-06 1.17D-04. 90 vectors produced by pass 5 Test12= 1.29D-14 1.08D-09 XBig12= 1.51D-08 9.01D-06. 90 vectors produced by pass 6 Test12= 1.29D-14 1.08D-09 XBig12= 9.04D-11 6.48D-07. 7 vectors produced by pass 7 Test12= 1.29D-14 1.08D-09 XBig12= 4.74D-13 5.35D-08. 3 vectors produced by pass 8 Test12= 1.29D-14 1.08D-09 XBig12= 2.66D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 640 with 93 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 289297458 In DefCFB: NBatch= 1 ICI= 57 ICA=211 LFMax= 15 Large arrays: LIAPS= 3455308992 LIARS= 338439780 words. Semi-Direct transformation. ModeAB= 4 MOrb= 57 LenV= 31818979 LASXX= 466935792 LTotXX= 466935792 LenRXX= 940164441 LTotAB= 473228649 MaxLAS= 489259728 LenRXY= 0 NonZer= 1407100233 LenScr= 2134400000 LnRSAI= 489259728 LnScr1= 747220992 LExtra= 0 Total= 4311045161 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 57. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1048700606D+00 E2= -0.2897034772D+00 alpha-beta T2 = 0.5389687129D+00 E2= -0.1565636852D+01 beta-beta T2 = 0.1048700606D+00 E2= -0.2897034772D+00 ANorm= 0.1870138409D+01 E2 = -0.2145043806D+01 EUMP2 = -0.69016243697486D+03 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.14D-03 Max=5.26D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.05D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.39D-04 Max=5.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.00D-04 Max=3.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=6.06D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-06 Max=2.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.43D-06 Max=4.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.37D-07 Max=1.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.65D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=2.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.56D-09 Max=4.63D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.30D-10 Max=1.66D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.30D-10 Max=7.12D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.02D-11 Max=1.88D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.64D-11 Max=6.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. 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. 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. Would need an additional 1275528660 words for in-memory AO integral storage. DD1Dir will call FoFJK 8 times, MxPair= 414 NAB= 1653 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 414 IRICut= 517 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 414 NMatS0= 0 NMatT0= 207 NMatD0= 414 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 4.44% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58171 -20.55375 -11.29280 -11.28326 -11.24232 Alpha occ. eigenvalues -- -11.24066 -11.23992 -11.23925 -11.23847 -11.23797 Alpha occ. eigenvalues -- -11.23195 -11.23070 -11.22989 -11.22911 -11.22853 Alpha occ. eigenvalues -- -11.22574 -1.38171 -1.34221 -1.15549 -1.14199 Alpha occ. eigenvalues -- -1.06096 -1.01959 -1.01418 -1.00375 -0.95529 Alpha occ. eigenvalues -- -0.86573 -0.82926 -0.81923 -0.80823 -0.77351 Alpha occ. eigenvalues -- -0.72571 -0.70286 -0.68055 -0.66476 -0.65704 Alpha occ. eigenvalues -- -0.62536 -0.62133 -0.61665 -0.60008 -0.58966 Alpha occ. eigenvalues -- -0.58541 -0.57443 -0.56695 -0.54152 -0.52713 Alpha occ. eigenvalues -- -0.50874 -0.49872 -0.49044 -0.48839 -0.48240 Alpha occ. eigenvalues -- -0.46891 -0.45958 -0.43569 -0.33909 -0.33154 Alpha occ. eigenvalues -- -0.32240 -0.31640 Alpha virt. eigenvalues -- 0.13111 0.13616 0.14549 0.15051 0.22177 Alpha virt. eigenvalues -- 0.23885 0.24542 0.26206 0.28407 0.29248 Alpha virt. eigenvalues -- 0.30066 0.30970 0.31260 0.32137 0.33336 Alpha virt. eigenvalues -- 0.33823 0.34486 0.35199 0.35486 0.36227 Alpha virt. eigenvalues -- 0.41417 0.42749 0.43704 0.45724 0.46493 Alpha virt. eigenvalues -- 0.47558 0.48491 0.50451 0.50849 0.52644 Alpha virt. eigenvalues -- 0.52893 0.54831 0.56223 0.66514 0.68316 Alpha virt. eigenvalues -- 0.68862 0.72226 0.74947 0.75832 0.76212 Alpha virt. eigenvalues -- 0.76934 0.77422 0.78398 0.79460 0.80374 Alpha virt. eigenvalues -- 0.81312 0.81915 0.82211 0.83079 0.83516 Alpha virt. eigenvalues -- 0.83671 0.84546 0.84732 0.85427 0.86310 Alpha virt. eigenvalues -- 0.87321 0.89044 0.90881 0.91986 0.92516 Alpha virt. eigenvalues -- 0.94644 0.97279 0.99323 0.99688 1.02397 Alpha virt. eigenvalues -- 1.04411 1.05886 1.08307 1.09717 1.10634 Alpha virt. eigenvalues -- 1.10796 1.11227 1.11456 1.11683 1.12412 Alpha virt. eigenvalues -- 1.13025 1.13959 1.15348 1.16668 1.17800 Alpha virt. eigenvalues -- 1.18510 1.18654 1.19283 1.19947 1.20831 Alpha virt. eigenvalues -- 1.22247 1.23350 1.24776 1.26501 1.26962 Alpha virt. eigenvalues -- 1.31740 1.33242 1.34673 1.36098 1.37100 Alpha virt. eigenvalues -- 1.38465 1.41282 1.42656 1.43339 1.45470 Alpha virt. eigenvalues -- 1.46186 1.48614 1.49586 1.50767 1.54451 Alpha virt. eigenvalues -- 1.59252 1.60561 1.64087 1.67003 1.67363 Alpha virt. eigenvalues -- 1.69515 1.70859 1.72393 1.72723 1.74332 Alpha virt. eigenvalues -- 1.75624 1.76992 1.77419 1.78043 1.79095 Alpha virt. eigenvalues -- 1.80162 1.81713 1.82330 1.94287 1.95363 Alpha virt. eigenvalues -- 1.97159 2.02239 2.06549 2.08283 2.11069 Alpha virt. eigenvalues -- 2.12149 2.14567 2.15218 2.15785 2.18018 Alpha virt. eigenvalues -- 2.18483 2.20758 2.23186 2.23774 2.26701 Alpha virt. eigenvalues -- 2.28631 2.30973 2.31108 2.32785 2.35218 Alpha virt. eigenvalues -- 2.36873 2.39427 2.40382 2.44602 2.44832 Alpha virt. eigenvalues -- 2.45911 2.47172 2.47539 2.48140 2.49106 Alpha virt. eigenvalues -- 2.49731 2.50407 2.53441 2.56334 2.60792 Alpha virt. eigenvalues -- 2.61490 2.62842 2.63768 2.64426 2.65048 Alpha virt. eigenvalues -- 2.68710 2.73153 2.77726 2.81696 2.84531 Alpha virt. eigenvalues -- 2.85510 2.89525 2.91682 2.92460 2.93242 Alpha virt. eigenvalues -- 2.95487 2.99326 3.00691 3.02042 3.06798 Alpha virt. eigenvalues -- 3.08175 3.09235 3.09880 3.10807 3.12559 Alpha virt. eigenvalues -- 3.17212 3.19372 3.20921 3.29314 3.33333 Alpha virt. eigenvalues -- 3.36507 3.45070 3.46227 3.78668 3.79880 Alpha virt. eigenvalues -- 4.23587 4.32582 4.51028 4.51901 4.52959 Alpha virt. eigenvalues -- 4.56732 4.58398 4.64526 4.71857 4.75821 Alpha virt. eigenvalues -- 4.80876 4.85813 4.87896 5.06356 5.14668 Alpha virt. eigenvalues -- 5.16096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770144 0.342013 -0.038035 0.002262 0.000125 0.002958 2 C 0.342013 4.914477 0.551484 -0.042689 -0.028884 -0.040508 3 C -0.038035 0.551484 4.926714 0.533106 -0.045551 -0.034589 4 C 0.002262 -0.042689 0.533106 4.914069 0.548670 -0.043146 5 C 0.000125 -0.028884 -0.045551 0.548670 4.898701 0.551178 6 C 0.002958 -0.040508 -0.034589 -0.043146 0.551178 4.898090 7 C -0.040171 0.551995 -0.038419 -0.034825 -0.046413 0.542499 8 H -0.001965 -0.033982 0.002757 0.000097 0.002394 -0.027548 9 H -0.000098 0.001956 0.000239 0.002418 -0.030396 0.381309 10 H 0.000005 0.000222 0.002284 -0.030447 0.382204 -0.030302 11 H -0.000098 0.001985 -0.029776 0.382052 -0.030609 0.002416 12 H -0.003605 -0.027356 0.377488 -0.029899 0.002153 0.000071 13 C 0.371594 -0.063688 -0.005717 -0.000033 0.000023 -0.000168 14 C -0.063515 -0.007351 -0.000181 0.000014 0.000039 0.000120 15 C -0.005295 -0.000546 0.000018 -0.000001 0.000002 0.000008 16 C -0.000036 0.000019 -0.000001 0.000000 0.000000 0.000003 17 C 0.000016 0.000039 0.000002 0.000000 0.000000 -0.000026 18 C -0.000111 0.000117 0.000007 0.000004 -0.000025 0.000005 19 C -0.002320 -0.000224 -0.000307 -0.000119 -0.000100 0.000344 20 H -0.000121 0.000483 0.001669 0.000534 0.000065 -0.000249 21 H 0.000002 -0.000008 -0.000003 -0.000001 0.000002 0.000019 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000154 0.000048 0.000001 0.000000 0.000000 0.000000 25 O -0.056323 0.002852 -0.000010 0.000000 0.000000 0.000000 26 H 0.006461 -0.000200 -0.000002 0.000000 0.000000 0.000000 27 H -0.043002 -0.002249 0.003059 -0.000006 -0.000003 -0.000015 28 H 0.410692 -0.060255 0.003972 -0.000007 -0.000004 0.000205 29 O 0.210781 -0.050813 -0.001575 0.000316 0.000001 -0.000041 30 H -0.029648 0.006313 -0.000145 0.000003 0.000000 0.000002 7 8 9 10 11 12 1 C -0.040171 -0.001965 -0.000098 0.000005 -0.000098 -0.003605 2 C 0.551995 -0.033982 0.001956 0.000222 0.001985 -0.027356 3 C -0.038419 0.002757 0.000239 0.002284 -0.029776 0.377488 4 C -0.034825 0.000097 0.002418 -0.030447 0.382052 -0.029899 5 C -0.046413 0.002394 -0.030396 0.382204 -0.030609 0.002153 6 C 0.542499 -0.027548 0.381309 -0.030302 0.002416 0.000071 7 C 4.917704 0.378677 -0.028881 0.002478 0.000260 0.002821 8 H 0.378677 0.467492 -0.001419 -0.000101 0.000010 -0.000102 9 H -0.028881 -0.001419 0.476864 -0.001451 -0.000105 0.000009 10 H 0.002478 -0.000101 -0.001451 0.478214 -0.001464 -0.000093 11 H 0.000260 0.000010 -0.000105 -0.001464 0.477553 -0.001172 12 H 0.002821 -0.000102 0.000009 -0.000093 -0.001172 0.441343 13 C -0.003831 -0.000106 0.000002 0.000000 -0.000001 0.000081 14 C -0.001392 0.000247 -0.000007 0.000000 0.000000 0.000069 15 C -0.000509 0.001850 -0.000003 0.000000 0.000000 0.000002 16 C -0.000141 0.000613 -0.000001 0.000000 0.000000 0.000000 17 C -0.000075 0.000074 0.000002 0.000000 0.000000 0.000000 18 C 0.000204 -0.000237 0.000021 0.000000 0.000000 0.000000 19 C -0.001552 -0.001016 0.000006 -0.000001 0.000000 -0.000014 20 H -0.000848 -0.000009 0.000001 0.000000 0.000000 0.000015 21 H 0.000002 0.000001 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.000003 0.000020 0.000000 0.000000 0.000000 0.000000 25 O -0.000008 -0.000008 0.000000 0.000000 0.000000 -0.000025 26 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000868 0.000025 0.000000 0.000000 0.000001 0.000950 28 H 0.001268 0.002658 -0.000006 0.000000 0.000002 0.000185 29 O 0.000795 0.000023 0.000000 0.000000 -0.000003 0.006817 30 H -0.000096 -0.000002 0.000000 0.000000 0.000000 -0.000184 13 14 15 16 17 18 1 C 0.371594 -0.063515 -0.005295 -0.000036 0.000016 -0.000111 2 C -0.063688 -0.007351 -0.000546 0.000019 0.000039 0.000117 3 C -0.005717 -0.000181 0.000018 -0.000001 0.000002 0.000007 4 C -0.000033 0.000014 -0.000001 0.000000 0.000000 0.000004 5 C 0.000023 0.000039 0.000002 0.000000 0.000000 -0.000025 6 C -0.000168 0.000120 0.000008 0.000003 -0.000026 0.000005 7 C -0.003831 -0.001392 -0.000509 -0.000141 -0.000075 0.000204 8 H -0.000106 0.000247 0.001850 0.000613 0.000074 -0.000237 9 H 0.000002 -0.000007 -0.000003 -0.000001 0.000002 0.000021 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000081 0.000069 0.000002 0.000000 0.000000 0.000000 13 C 4.878300 0.318107 -0.044122 0.001849 0.000072 0.002678 14 C 0.318107 4.985512 0.540748 -0.042518 -0.030541 -0.039011 15 C -0.044122 0.540748 4.950549 0.533762 -0.044863 -0.034458 16 C 0.001849 -0.042518 0.533762 4.908466 0.548545 -0.042692 17 C 0.000072 -0.030541 -0.044863 0.548545 4.898338 0.548848 18 C 0.002678 -0.039011 -0.034458 -0.042692 0.548848 4.897056 19 C -0.039406 0.542896 -0.038976 -0.034345 -0.045445 0.541585 20 H -0.001898 -0.034494 0.002761 0.000091 0.002382 -0.026532 21 H -0.000083 0.001973 0.000197 0.002441 -0.030071 0.381427 22 H 0.000004 0.000201 0.002363 -0.030219 0.382182 -0.029872 23 H -0.000088 0.002108 -0.030104 0.382213 -0.029892 0.002398 24 H -0.004292 -0.030550 0.378024 -0.027873 0.002245 0.000055 25 O 0.181917 -0.043671 -0.003644 0.000356 0.000000 -0.000046 26 H -0.020482 0.000261 0.000980 -0.000094 -0.000010 -0.000015 27 H 0.408521 -0.060880 0.004643 0.000000 -0.000006 0.000195 28 H -0.052695 -0.000968 0.003746 -0.000005 -0.000001 -0.000007 29 O -0.044900 0.004470 -0.000007 0.000000 0.000000 0.000000 30 H -0.009470 0.000618 0.000012 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.002320 -0.000121 0.000002 0.000000 -0.000001 -0.000154 2 C -0.000224 0.000483 -0.000008 0.000000 0.000000 0.000048 3 C -0.000307 0.001669 -0.000003 0.000000 0.000000 0.000001 4 C -0.000119 0.000534 -0.000001 0.000000 0.000000 0.000000 5 C -0.000100 0.000065 0.000002 0.000000 0.000000 0.000000 6 C 0.000344 -0.000249 0.000019 0.000000 0.000000 0.000000 7 C -0.001552 -0.000848 0.000002 -0.000001 0.000000 -0.000003 8 H -0.001016 -0.000009 0.000001 0.000000 0.000001 0.000020 9 H 0.000006 0.000001 0.000000 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.000014 0.000015 0.000000 0.000000 0.000000 0.000000 13 C -0.039406 -0.001898 -0.000083 0.000004 -0.000088 -0.004292 14 C 0.542896 -0.034494 0.001973 0.000201 0.002108 -0.030550 15 C -0.038976 0.002761 0.000197 0.002363 -0.030104 0.378024 16 C -0.034345 0.000091 0.002441 -0.030219 0.382213 -0.027873 17 C -0.045445 0.002382 -0.030071 0.382182 -0.029892 0.002245 18 C 0.541585 -0.026532 0.381427 -0.029872 0.002398 0.000055 19 C 4.917949 0.378601 -0.028443 0.002470 0.000229 0.002875 20 H 0.378601 0.460475 -0.001401 -0.000098 0.000009 -0.000097 21 H -0.028443 -0.001401 0.470302 -0.001420 -0.000102 0.000009 22 H 0.002470 -0.000098 -0.001420 0.472398 -0.001434 -0.000093 23 H 0.000229 0.000009 -0.000102 -0.001434 0.472298 -0.001205 24 H 0.002875 -0.000097 0.000009 -0.000093 -0.001205 0.447746 25 O 0.002018 0.000018 0.000000 0.000000 0.000000 0.007474 26 H 0.000148 -0.000008 0.000000 0.000000 0.000001 -0.000429 27 H 0.000502 0.002799 -0.000005 0.000000 0.000001 0.000192 28 H 0.000674 0.000025 0.000000 0.000000 0.000000 0.001069 29 O -0.000005 0.000002 0.000000 0.000000 0.000000 -0.000013 30 H -0.000019 0.000000 0.000000 0.000000 0.000000 0.000002 25 26 27 28 29 30 1 C -0.056323 0.006461 -0.043002 0.410692 0.210781 -0.029648 2 C 0.002852 -0.000200 -0.002249 -0.060255 -0.050813 0.006313 3 C -0.000010 -0.000002 0.003059 0.003972 -0.001575 -0.000145 4 C 0.000000 0.000000 -0.000006 -0.000007 0.000316 0.000003 5 C 0.000000 0.000000 -0.000003 -0.000004 0.000001 0.000000 6 C 0.000000 0.000000 -0.000015 0.000205 -0.000041 0.000002 7 C -0.000008 -0.000002 0.000868 0.001268 0.000795 -0.000096 8 H -0.000008 0.000000 0.000025 0.002658 0.000023 -0.000002 9 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000001 0.000002 -0.000003 0.000000 12 H -0.000025 0.000000 0.000950 0.000185 0.006817 -0.000184 13 C 0.181917 -0.020482 0.408521 -0.052695 -0.044900 -0.009470 14 C -0.043671 0.000261 -0.060880 -0.000968 0.004470 0.000618 15 C -0.003644 0.000980 0.004643 0.003746 -0.000007 0.000012 16 C 0.000356 -0.000094 0.000000 -0.000005 0.000000 0.000000 17 C 0.000000 -0.000010 -0.000006 -0.000001 0.000000 0.000000 18 C -0.000046 -0.000015 0.000195 -0.000007 0.000000 0.000000 19 C 0.002018 0.000148 0.000502 0.000674 -0.000005 -0.000019 20 H 0.000018 -0.000008 0.002799 0.000025 0.000002 0.000000 21 H 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000001 0.000001 0.000000 0.000000 0.000000 24 H 0.007474 -0.000429 0.000192 0.001069 -0.000013 0.000002 25 O 8.461672 0.254835 -0.032246 0.000106 -0.005456 0.016562 26 H 0.254835 0.314428 -0.003906 -0.000317 -0.000020 -0.000525 27 H -0.032246 -0.003906 0.534768 0.004842 0.001832 0.000066 28 H 0.000106 -0.000317 0.004842 0.542768 -0.032265 -0.000795 29 O -0.005456 -0.000020 0.001832 -0.032265 8.425611 0.257758 30 H 0.016562 -0.000525 0.000066 -0.000795 0.257758 0.292182 Mulliken charges: 1 1 C 0.167448 2 C -0.015250 3 C -0.208489 4 C -0.202372 5 C -0.203572 6 C -0.202633 7 C -0.202401 8 H 0.209560 9 H 0.199542 10 H 0.198452 11 H 0.198949 12 H 0.230447 13 C 0.127832 14 C -0.042304 15 C -0.217134 16 C -0.200434 17 C -0.201814 18 C -0.201592 19 C -0.198005 20 H 0.215826 21 H 0.205162 22 H 0.203520 23 H 0.203568 24 H 0.224951 25 O -0.786375 26 H 0.448896 27 H 0.179054 28 H 0.175113 29 O -0.773308 30 H 0.467364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342561 2 C -0.015250 3 C 0.021958 4 C -0.003423 5 C -0.005119 6 C -0.003092 7 C 0.007159 13 C 0.306885 14 C -0.042304 15 C 0.007817 16 C 0.003134 17 C 0.001705 18 C 0.003570 19 C 0.017822 25 O -0.337478 29 O -0.305944 APT charges: 1 1 C 0.503667 2 C -0.027543 3 C -0.066086 4 C -0.010905 5 C -0.031889 6 C -0.023790 7 C -0.055135 8 H 0.038208 9 H 0.027062 10 H 0.027160 11 H 0.023057 12 H 0.069789 13 C 0.455366 14 C -0.069065 15 C -0.070711 16 C -0.009376 17 C -0.033172 18 C -0.018041 19 C -0.053563 20 H 0.041813 21 H 0.030243 22 H 0.030971 23 H 0.026350 24 H 0.063437 25 O -0.671170 26 H 0.272426 27 H -0.056122 28 H -0.061850 29 O -0.675626 30 H 0.324493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.441817 2 C -0.027543 3 C 0.003703 4 C 0.012152 5 C -0.004729 6 C 0.003272 7 C -0.016927 13 C 0.399244 14 C -0.069065 15 C -0.007274 16 C 0.016974 17 C -0.002201 18 C 0.012202 19 C -0.011750 25 O -0.398744 29 O -0.351133 Electronic spatial extent (au): = 3455.8503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4426 Y= -1.3756 Z= -1.4301 Tot= 3.1470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.4656 YY= -89.6123 ZZ= -90.7094 XY= -5.5775 XZ= -5.3373 YZ= -3.8859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5365 YY= 1.3168 ZZ= 0.2197 XY= -5.5775 XZ= -5.3373 YZ= -3.8859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4778 YYY= 10.1918 ZZZ= -2.7458 XYY= -16.9659 XXY= -10.4084 XXZ= -7.7716 XZZ= -5.4418 YZZ= 12.7606 YYZ= -11.3520 XYZ= 2.1294 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2634.0549 YYYY= -1441.5882 ZZZZ= -415.2879 XXXY= -36.7672 XXXZ= -124.2300 YYYX= -32.2207 YYYZ= -27.8572 ZZZX= -13.2496 ZZZY= -6.8054 XXYY= -647.9391 XXZZ= -510.7773 YYZZ= -306.3414 XXYZ= -23.4402 YYXZ= 20.1500 ZZXY= -11.3346 N-N= 1.062158554428D+03 E-N=-3.732669269924D+03 KE= 6.865551554731D+02 Exact polarizability: 143.783 -0.274 157.225 -34.773 -0.435 102.694 Approx polarizability: 126.803 0.278 152.584 -37.328 0.261 113.408 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4647 -0.0010 -0.0009 -0.0004 1.0180 1.5316 Low frequencies --- 36.8303 41.6419 56.2755 Diagonal vibrational polarizability: 27.1426378 31.3519080 34.6779695 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 -- 36.8303 41.6419 56.2755 Red. masses -- 4.4703 4.0682 4.1177 Frc consts -- 0.0036 0.0042 0.0077 IR Inten -- 0.1808 0.1862 0.1805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 0.01 -0.04 0.04 0.01 -0.02 -0.01 2 6 0.03 -0.03 -0.02 0.03 -0.01 0.01 0.02 -0.01 -0.01 3 6 0.15 0.08 0.11 -0.04 0.00 -0.07 -0.05 -0.05 -0.09 4 6 0.22 0.12 0.13 -0.02 0.03 -0.11 -0.01 -0.03 -0.03 5 6 0.17 0.06 0.01 0.08 0.03 -0.06 0.11 0.03 0.11 6 6 0.05 -0.04 -0.12 0.16 0.02 0.02 0.17 0.06 0.18 7 6 -0.02 -0.09 -0.14 0.13 -0.01 0.06 0.13 0.04 0.12 8 1 -0.10 -0.17 -0.24 0.19 -0.02 0.13 0.18 0.07 0.18 9 1 0.01 -0.09 -0.22 0.24 0.02 0.06 0.26 0.11 0.28 10 1 0.23 0.10 0.03 0.10 0.05 -0.09 0.15 0.05 0.15 11 1 0.31 0.21 0.24 -0.08 0.04 -0.18 -0.06 -0.06 -0.09 12 1 0.18 0.12 0.20 -0.12 0.00 -0.11 -0.13 -0.09 -0.18 13 6 0.00 -0.06 -0.03 0.02 -0.03 0.03 -0.01 -0.02 0.01 14 6 -0.04 -0.03 0.00 -0.01 -0.02 0.03 -0.01 -0.02 0.01 15 6 -0.01 0.03 0.03 -0.14 0.07 -0.12 0.05 -0.06 0.08 16 6 -0.06 0.07 0.06 -0.20 0.11 -0.15 0.01 -0.03 0.03 17 6 -0.15 0.06 0.05 -0.12 0.05 -0.04 -0.12 0.03 -0.11 18 6 -0.18 0.00 0.02 0.02 -0.05 0.11 -0.18 0.07 -0.17 19 6 -0.12 -0.04 0.00 0.07 -0.08 0.14 -0.12 0.04 -0.11 20 1 -0.15 -0.08 -0.03 0.17 -0.16 0.25 -0.18 0.07 -0.17 21 1 -0.24 -0.01 0.02 0.08 -0.10 0.21 -0.27 0.12 -0.28 22 1 -0.19 0.09 0.07 -0.17 0.08 -0.06 -0.16 0.06 -0.16 23 1 -0.04 0.11 0.08 -0.30 0.18 -0.27 0.06 -0.06 0.08 24 1 0.05 0.04 0.03 -0.19 0.12 -0.20 0.13 -0.10 0.17 25 8 0.02 -0.04 -0.07 0.03 -0.02 0.01 -0.01 -0.02 0.04 26 1 0.02 -0.05 -0.07 0.05 -0.01 -0.01 -0.04 -0.04 0.07 27 1 0.00 -0.10 -0.03 0.03 -0.05 0.04 -0.03 -0.01 0.00 28 1 -0.02 -0.08 -0.02 0.00 -0.07 0.04 0.03 -0.01 0.00 29 8 -0.04 -0.03 0.01 -0.01 -0.02 0.08 0.01 -0.02 -0.04 30 1 -0.05 -0.05 -0.01 -0.02 -0.03 0.07 0.01 -0.02 -0.02 4 5 6 A A A Frequencies -- 85.6252 107.5417 208.9687 Red. masses -- 5.5615 4.7408 4.2020 Frc consts -- 0.0240 0.0323 0.1081 IR Inten -- 1.3461 1.3412 0.4591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.08 0.08 0.09 0.06 0.01 0.00 -0.06 2 6 -0.04 -0.01 0.08 0.11 0.11 0.11 0.06 0.04 -0.10 3 6 -0.11 0.03 0.01 0.08 0.08 0.09 0.08 -0.03 -0.08 4 6 -0.11 0.05 -0.08 -0.04 0.01 -0.03 0.04 -0.09 0.00 5 6 -0.04 0.03 -0.09 -0.15 -0.02 -0.12 -0.03 -0.04 0.05 6 6 0.04 -0.01 0.00 -0.10 0.03 -0.06 -0.05 0.04 0.02 7 6 0.03 -0.03 0.08 0.03 0.10 0.06 0.00 0.08 -0.06 8 1 0.08 -0.06 0.14 0.05 0.13 0.09 -0.01 0.16 -0.07 9 1 0.10 -0.02 0.00 -0.17 0.01 -0.12 -0.11 0.08 0.06 10 1 -0.04 0.04 -0.16 -0.27 -0.08 -0.23 -0.06 -0.07 0.11 11 1 -0.17 0.07 -0.15 -0.07 -0.02 -0.06 0.06 -0.16 0.03 12 1 -0.17 0.04 0.01 0.13 0.09 0.13 0.14 -0.07 -0.13 13 6 0.08 -0.04 -0.09 0.08 -0.09 0.07 0.01 0.01 -0.06 14 6 0.04 -0.01 -0.09 0.11 -0.11 0.11 0.09 -0.05 -0.11 15 6 0.12 0.03 0.00 0.08 -0.08 0.08 0.12 0.04 -0.09 16 6 0.12 0.04 0.09 -0.04 -0.02 -0.03 0.05 0.11 0.00 17 6 0.04 0.03 0.09 -0.14 0.02 -0.11 -0.04 0.07 0.04 18 6 -0.05 0.00 0.00 -0.09 -0.02 -0.06 -0.05 -0.04 0.03 19 6 -0.04 -0.02 -0.09 0.04 -0.09 0.06 0.03 -0.11 -0.05 20 1 -0.10 -0.05 -0.15 0.06 -0.12 0.09 0.02 -0.20 -0.07 21 1 -0.12 -0.02 0.00 -0.16 0.00 -0.12 -0.12 -0.09 0.08 22 1 0.04 0.04 0.17 -0.25 0.08 -0.22 -0.09 0.11 0.09 23 1 0.19 0.07 0.16 -0.07 0.01 -0.06 0.08 0.20 0.02 24 1 0.18 0.04 -0.01 0.13 -0.10 0.12 0.20 0.08 -0.13 25 8 0.08 -0.01 -0.28 0.00 -0.11 -0.08 -0.13 -0.11 0.17 26 1 0.15 -0.06 -0.35 -0.01 -0.24 -0.08 -0.28 -0.16 0.31 27 1 0.21 -0.13 -0.02 0.11 -0.16 0.08 -0.03 0.19 -0.09 28 1 -0.22 -0.14 0.02 0.10 0.16 0.08 -0.05 -0.16 -0.09 29 8 -0.09 -0.01 0.29 0.00 0.12 -0.07 -0.10 0.09 0.16 30 1 -0.09 -0.03 0.17 -0.04 0.07 -0.17 -0.15 0.05 0.28 7 8 9 A A A Frequencies -- 230.2505 245.0527 294.9507 Red. masses -- 4.5532 4.9896 4.0921 Frc consts -- 0.1422 0.1765 0.2097 IR Inten -- 0.4888 3.1722 12.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.03 0.00 0.02 0.07 0.03 0.02 2 6 0.13 0.04 0.09 -0.10 -0.05 0.15 0.00 0.06 -0.04 3 6 0.16 0.03 0.12 -0.13 0.07 0.13 -0.05 0.06 -0.09 4 6 0.03 -0.04 0.00 -0.08 0.14 0.01 -0.04 0.07 -0.02 5 6 -0.08 -0.08 -0.11 -0.01 0.08 -0.06 -0.03 0.12 0.08 6 6 0.03 -0.01 0.02 0.04 -0.03 -0.01 -0.09 0.10 0.00 7 6 0.16 0.06 0.13 -0.03 -0.09 0.11 -0.10 0.09 -0.06 8 1 0.20 0.09 0.18 -0.02 -0.19 0.12 -0.13 0.14 -0.10 9 1 0.00 -0.01 0.00 0.12 -0.09 -0.07 -0.10 0.10 0.00 10 1 -0.22 -0.16 -0.26 0.02 0.12 -0.15 0.02 0.14 0.17 11 1 0.00 -0.07 -0.04 -0.11 0.23 -0.03 -0.02 0.02 0.00 12 1 0.21 0.04 0.15 -0.21 0.12 0.20 -0.08 0.05 -0.11 13 6 -0.01 -0.03 -0.01 0.02 0.00 -0.02 0.07 -0.02 0.02 14 6 -0.11 0.03 -0.11 0.08 -0.04 -0.13 0.01 -0.06 -0.04 15 6 -0.14 0.04 -0.14 0.11 0.06 -0.11 -0.03 -0.07 -0.08 16 6 -0.03 -0.02 0.00 0.07 0.12 -0.01 -0.03 -0.07 -0.01 17 6 0.07 -0.08 0.12 0.01 0.07 0.05 -0.05 -0.12 0.06 18 6 -0.04 -0.02 -0.01 -0.03 -0.02 0.01 -0.10 -0.11 0.00 19 6 -0.16 0.04 -0.14 0.03 -0.08 -0.09 -0.09 -0.10 -0.05 20 1 -0.21 0.06 -0.20 0.01 -0.15 -0.11 -0.11 -0.17 -0.08 21 1 -0.02 -0.04 0.02 -0.10 -0.07 0.05 -0.11 -0.11 0.00 22 1 0.21 -0.16 0.28 -0.01 0.10 0.12 -0.02 -0.13 0.14 23 1 0.01 -0.03 0.04 0.10 0.19 0.02 -0.01 -0.01 0.00 24 1 -0.18 0.06 -0.18 0.18 0.10 -0.16 -0.06 -0.05 -0.11 25 8 0.07 0.01 0.09 -0.08 -0.09 0.14 0.17 0.02 0.09 26 1 0.15 0.17 0.02 -0.14 -0.10 0.20 0.48 0.37 -0.19 27 1 0.00 0.02 0.00 0.07 0.15 0.00 0.07 -0.01 0.02 28 1 0.00 -0.02 0.00 -0.05 0.20 0.01 0.07 0.03 0.02 29 8 -0.09 0.04 -0.05 0.11 -0.12 -0.18 0.16 -0.02 0.07 30 1 -0.16 -0.03 -0.08 0.20 -0.03 -0.12 0.21 0.04 0.13 10 11 12 A A A Frequencies -- 309.1358 340.9525 347.0154 Red. masses -- 1.6685 2.5325 3.7103 Frc consts -- 0.0939 0.1735 0.2632 IR Inten -- 56.8592 64.2993 13.9258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.02 -0.01 0.05 -0.08 -0.07 -0.13 2 6 -0.01 -0.01 0.01 0.01 0.00 0.04 -0.04 -0.01 -0.04 3 6 -0.02 -0.02 -0.01 -0.07 -0.02 -0.05 0.04 0.06 0.06 4 6 -0.01 -0.01 0.00 -0.03 0.01 -0.02 0.01 0.05 0.03 5 6 0.02 -0.01 0.01 0.04 0.04 0.06 -0.09 0.02 -0.06 6 6 0.01 -0.02 0.00 -0.03 -0.02 -0.02 0.00 0.04 0.04 7 6 -0.01 -0.03 -0.01 -0.06 -0.04 -0.04 0.03 0.05 0.07 8 1 -0.02 -0.05 -0.01 -0.09 -0.05 -0.07 0.06 0.09 0.10 9 1 0.01 -0.03 -0.01 -0.03 -0.03 -0.04 0.03 0.04 0.05 10 1 0.04 0.00 0.02 0.11 0.07 0.13 -0.16 -0.02 -0.15 11 1 -0.01 0.00 0.00 -0.05 0.00 -0.04 0.03 0.05 0.06 12 1 -0.04 -0.02 -0.01 -0.12 -0.02 -0.08 0.05 0.08 0.10 13 6 0.00 -0.01 0.01 0.07 -0.07 0.04 -0.05 0.03 -0.14 14 6 0.02 -0.01 -0.02 0.01 0.00 0.01 -0.04 0.02 -0.06 15 6 0.06 0.00 0.02 -0.01 0.02 -0.01 0.08 -0.07 0.08 16 6 0.03 0.02 0.01 -0.01 0.02 -0.02 0.02 -0.04 0.02 17 6 -0.01 0.04 -0.03 0.04 0.00 0.02 -0.10 0.01 -0.09 18 6 0.01 0.00 0.00 0.02 0.01 0.00 0.02 -0.05 0.05 19 6 0.05 -0.02 0.02 -0.02 0.02 -0.04 0.05 -0.07 0.07 20 1 0.06 -0.04 0.04 -0.03 0.05 -0.05 0.09 -0.10 0.11 21 1 -0.01 -0.01 0.00 0.02 0.00 0.01 0.07 -0.07 0.09 22 1 -0.06 0.06 -0.06 0.07 -0.01 0.05 -0.20 0.06 -0.19 23 1 0.04 0.03 0.02 -0.03 0.02 -0.04 0.05 -0.04 0.05 24 1 0.07 0.02 0.00 0.02 0.01 0.02 0.14 -0.11 0.16 25 8 0.04 0.01 0.08 0.19 -0.02 0.02 0.19 0.13 0.05 26 1 0.60 0.49 -0.45 -0.41 -0.36 0.60 -0.26 0.10 0.50 27 1 0.01 0.03 0.02 0.10 -0.12 0.05 -0.14 0.04 -0.19 28 1 -0.01 -0.02 0.01 0.03 0.00 0.06 -0.18 -0.11 -0.18 29 8 -0.14 0.04 -0.06 -0.14 0.08 -0.06 -0.05 -0.10 0.00 30 1 -0.25 -0.07 -0.19 -0.24 -0.04 -0.21 -0.01 -0.04 0.11 13 14 15 A A A Frequencies -- 396.2106 396.6432 415.8454 Red. masses -- 3.4198 3.3673 5.8465 Frc consts -- 0.3163 0.3121 0.5957 IR Inten -- 0.4461 1.1231 5.2862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 -0.19 -0.02 2 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.02 -0.12 3 6 0.14 0.06 0.16 0.04 0.02 0.04 0.09 0.12 -0.04 4 6 -0.14 -0.08 -0.16 -0.03 -0.01 -0.04 -0.01 0.07 -0.03 5 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.14 0.11 0.00 6 6 0.15 0.06 0.15 0.03 0.02 0.04 -0.06 0.13 0.09 7 6 -0.14 -0.08 -0.17 -0.03 -0.01 -0.04 -0.05 0.11 -0.02 8 1 -0.27 -0.16 -0.32 -0.07 -0.02 -0.08 -0.07 0.25 -0.04 9 1 0.26 0.12 0.29 0.07 0.04 0.08 0.00 0.15 0.14 10 1 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.19 0.07 0.00 11 1 -0.27 -0.14 -0.31 -0.06 -0.03 -0.07 0.03 -0.04 0.01 12 1 0.26 0.11 0.30 0.07 0.04 0.08 0.11 0.15 0.04 13 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.02 -0.18 0.02 14 6 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.03 -0.02 0.10 15 6 -0.03 0.01 -0.04 0.15 -0.08 0.15 -0.06 0.11 0.05 16 6 0.03 -0.03 0.04 -0.14 0.08 -0.15 0.01 0.07 0.02 17 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.13 0.10 0.00 18 6 -0.04 0.01 -0.03 0.14 -0.07 0.15 0.06 0.11 -0.07 19 6 0.03 -0.03 0.04 -0.14 0.08 -0.16 0.05 0.10 0.01 20 1 0.07 -0.06 0.08 -0.28 0.15 -0.31 0.07 0.23 0.03 21 1 -0.06 0.02 -0.06 0.26 -0.14 0.29 0.02 0.13 -0.11 22 1 -0.02 -0.01 0.00 0.00 0.01 0.00 0.17 0.08 -0.01 23 1 0.07 -0.04 0.08 -0.27 0.15 -0.30 -0.03 -0.02 -0.02 24 1 -0.06 0.02 -0.06 0.26 -0.13 0.28 -0.08 0.14 -0.02 25 8 0.01 0.02 0.00 -0.02 -0.01 0.00 0.03 -0.23 0.02 26 1 -0.05 -0.01 0.06 0.10 0.06 -0.11 0.24 -0.09 -0.17 27 1 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.24 0.02 28 1 -0.01 0.04 -0.01 0.01 0.00 0.00 0.00 -0.26 -0.01 29 8 0.00 0.03 0.00 0.01 -0.01 0.01 -0.05 -0.24 -0.02 30 1 0.00 0.02 -0.02 0.01 -0.01 -0.01 -0.02 -0.21 0.05 16 17 18 A A A Frequencies -- 476.9463 491.3963 501.9380 Red. masses -- 5.6893 3.8248 1.3868 Frc consts -- 0.7625 0.5442 0.2059 IR Inten -- 1.8821 7.3602 90.3376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.02 0.01 0.08 -0.01 -0.02 0.02 2 6 0.12 0.05 0.10 -0.02 -0.01 -0.04 0.00 0.00 -0.03 3 6 0.08 0.04 0.05 -0.06 -0.03 -0.09 0.04 0.02 0.02 4 6 -0.12 -0.06 -0.16 0.10 0.04 0.11 -0.03 -0.02 -0.05 5 6 0.16 0.09 0.20 -0.12 -0.05 -0.13 0.03 0.03 0.05 6 6 -0.14 -0.05 -0.15 0.09 0.06 0.11 -0.05 -0.01 -0.04 7 6 0.06 0.05 0.06 -0.06 -0.02 -0.08 0.03 0.03 0.03 8 1 -0.11 -0.01 -0.13 0.06 0.05 0.05 0.01 0.04 0.00 9 1 -0.19 -0.07 -0.19 0.08 0.06 0.12 -0.02 0.01 -0.01 10 1 0.10 0.06 0.15 -0.05 -0.02 -0.04 0.00 0.01 0.03 11 1 -0.16 -0.11 -0.21 0.11 0.04 0.12 0.00 -0.02 -0.01 12 1 -0.07 -0.04 -0.14 0.06 0.03 0.05 0.03 0.01 0.00 13 6 -0.02 -0.03 -0.02 0.02 -0.01 0.08 -0.02 0.02 0.01 14 6 -0.12 0.05 -0.09 -0.02 0.00 -0.03 0.00 0.00 -0.02 15 6 -0.08 0.04 -0.04 -0.07 0.04 -0.09 0.02 -0.01 0.01 16 6 0.12 -0.07 0.16 0.11 -0.05 0.12 -0.02 0.01 -0.03 17 6 -0.15 0.10 -0.19 -0.13 0.07 -0.14 0.02 -0.01 0.03 18 6 0.15 -0.06 0.14 0.11 -0.07 0.12 -0.03 0.01 -0.02 19 6 -0.06 0.05 -0.06 -0.07 0.03 -0.09 0.02 -0.02 0.01 20 1 0.10 0.00 0.12 0.06 -0.05 0.05 0.00 -0.02 -0.01 21 1 0.19 -0.08 0.19 0.10 -0.07 0.13 -0.02 0.00 -0.01 22 1 -0.11 0.08 -0.15 -0.06 0.03 -0.05 0.00 0.00 0.02 23 1 0.16 -0.11 0.20 0.12 -0.05 0.13 0.00 0.02 -0.01 24 1 0.08 -0.04 0.13 0.06 -0.03 0.05 0.02 0.00 -0.01 25 8 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 -0.02 0.04 0.00 26 1 0.04 -0.03 -0.07 -0.02 -0.11 0.00 -0.07 -0.01 0.04 27 1 0.03 -0.02 0.00 0.10 -0.01 0.12 -0.02 0.03 0.01 28 1 -0.01 -0.01 0.02 0.10 0.01 0.12 -0.02 -0.04 0.02 29 8 0.02 -0.06 -0.02 0.02 0.02 0.04 0.01 -0.04 0.06 30 1 0.04 0.01 0.25 0.03 -0.10 -0.72 0.06 -0.16 -0.96 19 20 21 A A A Frequencies -- 528.5550 561.5796 604.9524 Red. masses -- 4.0549 5.6629 3.6883 Frc consts -- 0.6674 1.0522 0.7953 IR Inten -- 41.1796 1.7283 34.4271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.23 0.01 -0.02 0.04 -0.10 -0.01 -0.03 2 6 0.02 0.02 -0.07 0.23 0.13 0.25 0.14 0.13 0.19 3 6 0.06 0.04 -0.05 -0.07 -0.05 -0.12 -0.03 -0.04 -0.03 4 6 0.01 -0.02 0.00 0.08 0.02 0.06 0.04 -0.02 0.04 5 6 -0.02 -0.01 0.02 -0.04 -0.02 -0.05 0.02 -0.04 -0.01 6 6 -0.02 0.02 0.01 0.06 0.06 0.06 0.04 0.05 0.00 7 6 0.04 0.05 -0.05 -0.08 -0.01 -0.11 -0.02 0.03 -0.07 8 1 0.05 0.11 -0.04 -0.12 -0.03 -0.16 -0.11 -0.05 -0.18 9 1 -0.04 0.06 0.06 -0.20 -0.06 -0.21 -0.23 -0.03 -0.23 10 1 -0.03 -0.02 0.04 0.03 0.01 0.07 0.00 -0.06 0.00 11 1 0.05 -0.07 0.04 -0.15 -0.10 -0.21 -0.18 -0.10 -0.22 12 1 0.12 0.02 -0.06 -0.12 -0.09 -0.20 -0.10 -0.12 -0.20 13 6 -0.03 0.06 0.23 -0.01 -0.03 -0.07 -0.09 0.01 -0.04 14 6 0.00 0.00 -0.10 -0.24 0.14 -0.24 0.14 -0.13 0.18 15 6 0.08 -0.05 -0.04 0.07 -0.05 0.12 -0.03 0.04 -0.03 16 6 0.00 0.03 -0.02 -0.08 0.02 -0.06 0.04 0.01 0.04 17 6 -0.01 0.00 0.04 0.05 -0.02 0.04 0.02 0.04 -0.01 18 6 -0.04 -0.02 -0.01 -0.05 0.06 -0.06 0.04 -0.05 0.00 19 6 0.05 -0.06 -0.03 0.08 -0.02 0.11 -0.02 -0.02 -0.07 20 1 0.05 -0.13 -0.03 0.11 -0.02 0.16 -0.11 0.06 -0.17 21 1 -0.03 -0.07 0.08 0.20 -0.06 0.19 -0.23 0.05 -0.22 22 1 -0.04 0.02 0.04 -0.03 0.02 -0.08 0.00 0.06 0.01 23 1 0.07 0.06 0.05 0.15 -0.12 0.20 -0.19 0.10 -0.21 24 1 0.14 -0.04 -0.04 0.11 -0.08 0.18 -0.10 0.12 -0.17 25 8 -0.04 0.17 -0.08 -0.04 -0.07 0.01 -0.01 0.12 0.00 26 1 -0.12 -0.14 -0.03 0.01 -0.03 -0.03 -0.07 0.18 0.06 27 1 0.25 0.07 0.37 0.05 0.02 -0.04 -0.20 0.00 -0.08 28 1 0.23 -0.08 0.37 -0.09 0.05 -0.01 -0.22 0.00 -0.08 29 8 -0.08 -0.15 -0.12 0.04 -0.04 0.02 -0.03 -0.13 0.00 30 1 -0.05 -0.03 0.43 0.09 -0.03 -0.17 0.10 -0.03 -0.08 22 23 24 A A A Frequencies -- 631.7155 632.0799 633.6402 Red. masses -- 6.3826 5.5967 6.0178 Frc consts -- 1.5007 1.3174 1.4235 IR Inten -- 0.0777 6.6482 5.3461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.10 0.11 0.07 0.09 -0.09 -0.01 2 6 0.03 0.04 -0.04 -0.19 0.07 -0.02 0.05 -0.14 0.08 3 6 -0.01 0.14 -0.05 -0.03 -0.18 0.13 0.05 -0.17 0.02 4 6 -0.13 0.04 0.10 0.08 -0.12 -0.05 0.22 -0.01 -0.18 5 6 -0.03 -0.04 0.05 0.13 -0.10 -0.07 -0.02 0.15 -0.05 6 6 0.01 -0.15 0.06 0.03 0.22 -0.16 -0.05 0.17 -0.02 7 6 0.12 -0.04 -0.09 -0.06 0.14 0.02 -0.21 -0.01 0.18 8 1 0.12 0.04 -0.10 0.04 -0.04 0.13 -0.24 -0.02 0.15 9 1 -0.06 -0.11 0.10 0.09 0.31 0.01 0.10 0.03 -0.17 10 1 0.08 0.06 -0.09 0.01 -0.20 0.11 -0.17 0.02 0.13 11 1 -0.11 -0.03 0.12 0.14 0.15 0.02 0.18 -0.03 -0.23 12 1 0.06 0.10 -0.10 0.09 -0.18 0.16 -0.14 -0.07 0.10 13 6 0.00 0.00 0.00 -0.09 -0.10 0.06 0.08 0.08 0.01 14 6 -0.08 0.06 0.07 -0.15 -0.08 -0.02 0.06 0.11 0.05 15 6 0.03 0.25 0.11 -0.02 0.09 0.09 0.05 0.09 -0.01 16 6 0.23 0.08 -0.18 0.02 0.08 -0.01 0.15 -0.01 -0.12 17 6 0.07 -0.06 -0.09 0.10 0.10 -0.04 -0.04 -0.12 -0.03 18 6 -0.02 -0.28 -0.12 0.03 -0.13 -0.12 -0.04 -0.09 0.01 19 6 -0.21 -0.08 0.16 -0.01 -0.10 -0.02 -0.14 0.02 0.12 20 1 -0.17 0.05 0.19 0.08 0.02 0.07 -0.17 0.00 0.09 21 1 0.12 -0.23 -0.17 0.04 -0.22 0.03 0.06 0.02 -0.11 22 1 -0.12 0.12 0.18 0.05 0.15 0.06 -0.12 -0.05 0.09 23 1 0.21 -0.07 -0.20 0.07 -0.12 0.05 0.11 0.05 -0.16 24 1 -0.06 0.18 0.20 0.11 0.11 0.10 -0.11 0.02 0.06 25 8 -0.01 0.01 0.01 0.08 -0.04 0.01 -0.08 0.05 -0.01 26 1 -0.02 0.00 0.01 0.03 0.07 0.08 -0.05 -0.10 -0.07 27 1 0.00 -0.01 0.01 -0.03 -0.18 0.09 0.09 0.14 0.01 28 1 0.01 0.01 0.03 -0.06 0.18 0.08 0.10 -0.14 0.00 29 8 0.01 0.00 -0.01 0.05 0.01 0.02 -0.07 -0.03 -0.02 30 1 0.02 0.01 -0.01 0.18 0.13 0.06 -0.18 -0.12 0.02 25 26 27 A A A Frequencies -- 666.1309 735.3078 742.8704 Red. masses -- 5.9668 1.1982 1.2810 Frc consts -- 1.5599 0.3817 0.4165 IR Inten -- 13.7057 11.9026 117.3455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.06 0.01 0.00 0.02 0.00 0.01 0.02 2 6 -0.11 0.14 -0.01 0.03 0.01 0.04 -0.05 -0.02 -0.05 3 6 -0.06 -0.02 0.07 -0.01 0.00 -0.02 0.01 0.00 0.02 4 6 -0.07 -0.07 0.08 -0.02 -0.01 -0.03 0.02 0.01 0.03 5 6 0.10 -0.15 -0.02 -0.02 -0.01 -0.02 0.02 0.01 0.02 6 6 0.05 0.10 -0.10 -0.03 -0.02 -0.03 0.03 0.02 0.03 7 6 0.07 0.12 -0.10 -0.02 -0.01 -0.02 0.02 0.01 0.02 8 1 0.11 0.00 -0.06 0.18 0.09 0.21 -0.17 -0.09 -0.20 9 1 -0.09 0.22 0.04 0.19 0.09 0.22 -0.18 -0.08 -0.21 10 1 0.08 -0.16 0.00 0.26 0.13 0.31 -0.28 -0.14 -0.32 11 1 -0.07 0.10 0.08 0.19 0.08 0.21 -0.17 -0.08 -0.19 12 1 0.11 -0.10 0.00 0.15 0.07 0.17 -0.13 -0.07 -0.16 13 6 0.16 0.05 -0.07 -0.01 0.00 -0.02 0.00 -0.01 0.02 14 6 0.13 0.17 0.01 -0.03 0.02 -0.03 -0.05 0.02 -0.05 15 6 0.07 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.00 0.01 16 6 0.07 -0.08 -0.09 0.02 -0.01 0.03 0.03 -0.01 0.03 17 6 -0.12 -0.17 0.02 0.02 -0.01 0.02 0.02 -0.01 0.02 18 6 -0.05 0.11 0.12 0.03 -0.02 0.03 0.03 -0.02 0.03 19 6 -0.07 0.14 0.13 0.02 -0.01 0.02 0.02 -0.01 0.02 20 1 -0.13 0.00 0.07 -0.18 0.10 -0.20 -0.18 0.10 -0.20 21 1 0.11 0.25 -0.03 -0.19 0.10 -0.21 -0.19 0.09 -0.20 22 1 -0.10 -0.19 -0.01 -0.26 0.14 -0.29 -0.28 0.15 -0.31 23 1 0.08 0.12 -0.09 -0.19 0.09 -0.20 -0.18 0.09 -0.19 24 1 -0.13 -0.12 0.00 -0.15 0.08 -0.17 -0.14 0.08 -0.16 25 8 0.03 -0.14 0.04 0.00 0.00 0.00 0.01 -0.02 0.00 26 1 0.09 -0.09 -0.02 -0.02 0.00 0.01 0.00 -0.04 0.01 27 1 0.30 0.08 0.00 0.02 0.01 -0.01 0.06 -0.01 0.04 28 1 -0.27 0.07 0.00 -0.02 0.01 0.01 0.06 0.00 0.04 29 8 -0.05 -0.14 -0.04 0.00 0.00 0.00 0.01 0.02 0.00 30 1 0.10 -0.01 -0.08 0.00 0.00 0.01 0.00 0.01 -0.02 28 29 30 A A A Frequencies -- 837.0790 838.8948 856.3474 Red. masses -- 1.2491 1.2448 4.0133 Frc consts -- 0.5157 0.5161 1.7340 IR Inten -- 0.2545 0.0143 24.5707 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.24 -0.15 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 3 6 0.03 0.02 0.05 0.01 0.01 0.01 -0.10 -0.02 0.11 4 6 0.04 0.02 0.05 0.02 0.00 0.01 -0.16 0.02 0.13 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.05 -0.08 -0.03 6 6 -0.04 -0.02 -0.05 -0.01 -0.01 -0.01 0.03 0.14 -0.09 7 6 -0.05 -0.02 -0.06 -0.01 -0.01 -0.01 0.02 0.08 -0.04 8 1 0.36 0.18 0.40 0.07 0.04 0.08 0.00 0.02 -0.07 9 1 0.25 0.13 0.29 0.07 0.02 0.07 -0.11 0.21 -0.03 10 1 -0.05 -0.03 -0.07 -0.02 -0.01 -0.02 0.13 -0.03 0.02 11 1 -0.32 -0.14 -0.37 -0.07 -0.04 -0.09 -0.23 0.23 0.07 12 1 -0.26 -0.13 -0.30 -0.06 -0.03 -0.08 -0.11 -0.04 0.09 13 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.15 0.06 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 15 6 -0.01 0.00 -0.02 0.04 -0.02 0.05 -0.06 0.01 0.05 16 6 0.00 0.01 -0.01 0.04 -0.02 0.05 -0.08 -0.01 0.07 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.04 0.03 0.00 18 6 0.01 0.00 0.01 -0.04 0.02 -0.04 0.01 -0.07 -0.05 19 6 0.01 0.00 0.02 -0.05 0.03 -0.06 0.00 -0.04 -0.03 20 1 -0.09 0.05 -0.10 0.37 -0.20 0.41 0.04 -0.04 0.01 21 1 -0.04 0.03 -0.05 0.24 -0.13 0.26 -0.04 -0.12 0.01 22 1 0.01 -0.01 0.01 -0.06 0.03 -0.07 -0.02 0.05 -0.08 23 1 0.08 -0.03 0.07 -0.33 0.17 -0.35 -0.14 -0.11 0.01 24 1 0.06 -0.03 0.06 -0.26 0.14 -0.29 -0.04 0.01 0.06 25 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.08 0.00 26 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.20 -0.11 27 1 -0.02 -0.01 0.00 0.00 0.01 0.00 0.08 0.19 -0.05 28 1 0.01 -0.01 0.00 -0.02 0.01 0.00 0.29 -0.33 -0.07 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 30 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.30 -0.26 0.01 31 32 33 A A A Frequencies -- 870.5644 873.3666 876.5635 Red. masses -- 1.3317 1.3286 2.3945 Frc consts -- 0.5946 0.5971 1.0840 IR Inten -- 3.8542 1.6721 8.3353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.08 0.05 0.06 2 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 3 6 -0.02 -0.01 -0.04 -0.01 0.00 0.00 0.03 0.01 -0.04 4 6 -0.01 -0.01 -0.03 -0.02 0.00 -0.01 0.07 0.00 -0.02 5 6 0.06 0.03 0.07 0.02 0.00 0.02 -0.02 0.02 0.01 6 6 0.02 0.01 0.03 0.02 0.01 0.01 -0.03 -0.05 0.00 7 6 -0.05 -0.03 -0.06 -0.02 -0.01 -0.02 0.01 -0.01 0.02 8 1 0.38 0.18 0.43 0.17 0.08 0.19 -0.14 -0.07 -0.15 9 1 -0.22 -0.12 -0.25 -0.15 -0.06 -0.16 0.24 0.04 0.25 10 1 -0.30 -0.14 -0.33 -0.05 -0.03 -0.06 -0.09 -0.02 -0.06 11 1 0.08 0.02 0.07 0.01 0.03 0.03 0.03 -0.10 -0.07 12 1 0.25 0.12 0.29 0.06 0.04 0.11 0.03 0.00 -0.07 13 6 0.04 0.02 -0.04 -0.04 -0.03 0.02 0.16 0.10 -0.09 14 6 0.01 0.01 0.00 -0.01 -0.01 0.01 0.03 0.03 0.00 15 6 -0.01 0.00 0.03 -0.01 0.01 -0.05 -0.08 0.03 0.06 16 6 -0.02 -0.01 0.03 0.01 0.01 -0.05 -0.12 -0.01 0.06 17 6 -0.01 0.02 -0.02 0.05 -0.04 0.07 0.06 0.02 0.02 18 6 0.00 -0.02 -0.02 0.02 0.01 0.04 0.04 -0.10 -0.02 19 6 0.01 -0.02 0.01 -0.04 0.03 -0.04 -0.03 -0.02 -0.05 20 1 -0.09 0.04 -0.10 0.35 -0.17 0.39 0.25 -0.15 0.25 21 1 0.03 -0.06 0.04 -0.20 0.15 -0.23 -0.31 0.01 -0.29 22 1 0.12 -0.05 0.10 -0.30 0.14 -0.30 -0.03 0.06 -0.12 23 1 -0.05 -0.04 0.00 0.09 0.02 0.03 -0.08 -0.19 0.11 24 1 -0.10 0.05 -0.07 0.29 -0.15 0.28 0.07 -0.06 0.25 25 8 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.02 26 1 -0.01 0.00 0.00 0.00 0.02 -0.01 0.03 -0.05 -0.02 27 1 0.08 0.06 -0.02 -0.10 -0.06 0.00 0.31 0.21 -0.02 28 1 -0.06 0.02 0.00 0.04 -0.02 -0.01 -0.21 0.10 0.00 29 8 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.03 -0.04 -0.02 30 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.06 0.05 -0.03 34 35 36 A A A Frequencies -- 889.2428 892.1242 895.6010 Red. masses -- 1.2587 1.2663 1.1637 Frc consts -- 0.5864 0.5938 0.5500 IR Inten -- 0.7974 1.6728 0.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.04 0.02 0.04 -0.01 0.00 0.00 0.02 0.01 0.02 3 6 -0.06 -0.02 -0.05 0.01 0.00 0.00 0.04 0.02 0.05 4 6 0.00 0.01 0.02 0.01 0.00 -0.01 -0.04 -0.02 -0.05 5 6 0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 -0.05 0.00 -0.01 0.01 0.02 0.01 0.03 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.02 -0.03 8 1 -0.17 -0.08 -0.20 0.02 0.00 0.02 0.04 0.02 0.04 9 1 0.39 0.21 0.45 -0.03 -0.03 -0.04 0.01 0.00 0.01 10 1 -0.39 -0.20 -0.45 0.02 0.02 0.03 -0.14 -0.07 -0.16 11 1 0.09 0.07 0.13 0.01 -0.02 -0.01 0.42 0.20 0.49 12 1 0.13 0.07 0.18 0.00 0.00 -0.02 -0.40 -0.21 -0.51 13 6 -0.03 -0.02 0.01 0.03 0.02 -0.01 0.01 0.00 0.00 14 6 0.00 -0.01 0.01 0.04 -0.01 0.03 0.00 0.00 0.00 15 6 0.01 0.00 -0.02 -0.06 0.03 -0.05 0.00 0.00 0.01 16 6 0.02 0.00 -0.02 0.00 -0.01 0.03 -0.01 0.00 0.00 17 6 0.00 -0.01 0.01 0.04 -0.01 0.04 0.00 0.00 0.00 18 6 -0.01 0.02 0.01 -0.04 0.01 -0.06 0.00 -0.01 0.00 19 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 20 1 -0.02 0.02 -0.02 -0.19 0.10 -0.22 0.01 -0.01 0.01 21 1 0.06 0.00 0.06 0.42 -0.24 0.46 0.00 -0.01 0.00 22 1 -0.06 0.02 -0.05 -0.35 0.19 -0.39 -0.02 0.01 -0.03 23 1 0.04 0.02 0.00 -0.01 -0.03 0.02 0.04 -0.03 0.06 24 1 0.04 -0.01 0.01 0.19 -0.11 0.24 -0.05 0.02 -0.05 25 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.02 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 27 1 -0.07 -0.04 -0.01 0.04 0.03 0.00 0.00 0.01 0.00 28 1 0.03 -0.01 -0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 29 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 30 1 -0.02 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 895.8783 1023.0265 1023.8085 Red. masses -- 1.1377 6.2187 6.2218 Frc consts -- 0.5380 3.8346 3.8424 IR Inten -- 0.1225 1.2447 0.5122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.09 0.33 -0.22 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 0.05 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.21 -0.31 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.30 -0.02 0.26 8 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.28 -0.06 0.30 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.03 -0.05 10 1 0.02 0.01 0.02 0.01 -0.01 0.00 0.21 -0.33 -0.04 11 1 -0.05 -0.02 -0.06 0.00 0.00 -0.01 -0.03 -0.06 0.03 12 1 0.04 0.02 0.05 0.00 0.01 -0.01 0.11 0.32 -0.25 13 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 -0.01 14 6 0.02 -0.01 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 15 6 0.03 -0.02 0.03 -0.07 0.32 0.23 0.00 -0.01 -0.01 16 6 -0.04 0.02 -0.05 0.04 -0.01 -0.05 0.00 0.00 0.00 17 6 0.01 0.00 0.01 -0.21 -0.31 0.05 0.01 0.01 0.00 18 6 0.02 -0.01 0.02 -0.02 0.06 0.04 0.00 0.00 0.00 19 6 -0.03 0.02 -0.03 0.29 -0.02 -0.27 -0.01 0.00 0.01 20 1 0.02 -0.01 0.02 0.26 -0.06 -0.32 -0.02 0.01 0.00 21 1 0.07 -0.04 0.07 -0.03 0.02 0.06 0.01 0.00 0.00 22 1 -0.22 0.12 -0.24 -0.21 -0.32 0.04 0.01 0.01 -0.01 23 1 0.44 -0.23 0.48 0.04 -0.06 -0.03 0.00 0.00 0.00 24 1 -0.37 0.20 -0.43 -0.13 0.32 0.24 0.02 -0.01 -0.01 25 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 26 1 -0.01 -0.01 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.01 27 1 -0.01 0.00 0.00 0.04 0.04 0.02 -0.01 -0.01 -0.01 28 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.05 -0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1039.5306 1064.7008 1068.4917 Red. masses -- 3.1693 2.6783 2.1825 Frc consts -- 2.0179 1.7888 1.4681 IR Inten -- 7.0412 15.2591 10.8989 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.27 0.00 0.02 -0.03 -0.05 0.00 -0.03 2 6 -0.02 -0.06 -0.03 -0.02 0.02 0.00 0.01 -0.02 0.00 3 6 0.01 0.01 0.00 -0.03 0.01 0.02 0.06 -0.01 -0.05 4 6 -0.01 -0.01 0.03 0.05 0.03 -0.06 -0.10 -0.06 0.12 5 6 -0.03 0.01 0.01 0.03 -0.05 -0.01 -0.07 0.11 0.02 6 6 0.01 0.07 -0.03 -0.04 -0.06 0.06 0.08 0.10 -0.11 7 6 0.03 0.00 -0.02 0.00 0.03 -0.01 -0.01 -0.07 0.03 8 1 0.01 -0.08 -0.05 -0.04 0.16 -0.05 0.07 -0.35 0.11 9 1 -0.02 0.08 -0.04 -0.15 0.00 0.12 0.34 -0.06 -0.28 10 1 -0.06 -0.02 0.08 0.05 -0.05 -0.02 -0.08 0.12 0.02 11 1 -0.02 -0.09 0.02 0.03 0.17 -0.10 -0.04 -0.40 0.19 12 1 -0.04 -0.01 -0.05 -0.13 0.06 0.07 0.32 -0.15 -0.18 13 6 -0.05 -0.07 -0.26 0.10 -0.08 0.01 0.03 0.00 0.04 14 6 0.02 -0.06 0.03 -0.03 -0.04 -0.01 -0.01 0.00 0.00 15 6 -0.02 0.02 0.01 -0.05 -0.01 0.05 -0.02 -0.01 0.02 16 6 0.01 -0.01 -0.03 0.10 -0.06 -0.12 0.04 -0.03 -0.05 17 6 0.03 0.00 -0.01 0.08 0.11 -0.03 0.03 0.05 -0.01 18 6 -0.01 0.07 0.03 -0.07 0.13 0.13 -0.03 0.04 0.05 19 6 -0.03 0.00 0.01 -0.01 -0.07 -0.02 0.00 -0.03 -0.01 20 1 0.00 -0.08 0.05 -0.11 -0.36 -0.11 -0.03 -0.14 -0.05 21 1 0.03 0.08 0.05 -0.30 0.00 0.27 -0.14 -0.03 0.12 22 1 0.06 -0.03 -0.10 0.12 0.10 -0.07 0.03 0.05 0.00 23 1 0.01 -0.10 -0.02 0.03 -0.40 -0.21 0.01 -0.16 -0.09 24 1 0.03 0.00 0.05 -0.27 -0.13 0.16 -0.13 -0.07 0.08 25 8 -0.05 0.02 -0.01 -0.04 0.08 0.03 0.00 0.01 0.01 26 1 -0.24 0.63 0.25 0.03 -0.14 -0.07 0.05 -0.13 -0.05 27 1 0.09 -0.06 -0.19 0.09 -0.05 0.00 0.04 0.02 0.04 28 1 0.08 0.02 0.27 -0.08 0.03 -0.07 -0.10 0.02 -0.06 29 8 0.04 0.04 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 30 1 -0.22 -0.17 0.03 0.02 0.01 0.01 0.07 0.07 -0.01 43 44 45 A A A Frequencies -- 1082.7338 1106.0312 1128.8516 Red. masses -- 3.4154 2.7237 1.7252 Frc consts -- 2.3590 1.9631 1.2952 IR Inten -- 68.7185 56.1124 3.1478 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 0.16 0.19 0.01 0.05 0.05 0.02 2 6 0.03 -0.01 0.01 -0.02 0.08 -0.05 -0.03 0.00 0.00 3 6 -0.01 -0.01 0.01 0.03 -0.08 0.01 0.00 0.03 -0.01 4 6 -0.01 0.01 0.00 -0.05 0.01 0.04 0.02 -0.01 -0.01 5 6 0.02 -0.02 -0.01 0.03 0.05 -0.05 -0.02 -0.01 0.01 6 6 -0.01 0.00 0.01 0.02 -0.09 0.03 0.00 0.01 -0.01 7 6 -0.01 0.01 0.00 -0.08 0.03 0.06 0.02 -0.02 -0.01 8 1 -0.02 0.07 -0.01 -0.15 0.21 0.01 0.04 -0.12 0.00 9 1 -0.03 0.02 0.04 0.24 -0.25 -0.12 -0.03 0.03 0.01 10 1 0.02 -0.01 -0.03 0.25 0.25 -0.32 -0.07 -0.06 0.09 11 1 -0.01 0.09 -0.01 -0.09 0.13 0.01 0.04 -0.09 0.00 12 1 -0.05 0.03 0.05 0.37 -0.29 -0.19 -0.06 0.05 0.01 13 6 -0.18 0.27 0.00 -0.01 -0.02 -0.03 0.05 -0.06 -0.03 14 6 0.05 0.07 0.03 -0.01 0.00 -0.01 -0.03 0.03 0.03 15 6 -0.05 -0.03 0.03 0.00 0.01 0.00 -0.03 -0.10 -0.02 16 6 0.05 -0.03 -0.07 0.00 0.00 0.00 0.06 0.02 -0.04 17 6 0.03 0.08 0.02 0.00 -0.01 0.00 -0.05 0.04 0.06 18 6 -0.05 -0.03 0.03 0.00 0.01 0.00 0.00 -0.07 -0.04 19 6 0.05 -0.03 -0.07 0.00 0.00 0.00 0.08 0.06 -0.04 20 1 0.05 -0.15 -0.07 -0.01 -0.02 0.00 0.17 0.41 0.04 21 1 -0.31 -0.20 0.21 0.01 0.02 -0.01 -0.16 -0.18 0.06 22 1 -0.07 0.17 0.14 0.02 -0.02 -0.02 -0.26 0.24 0.37 23 1 0.03 -0.19 -0.10 -0.01 -0.01 0.00 0.12 0.27 0.01 24 1 -0.37 -0.21 0.22 0.04 0.03 -0.03 -0.33 -0.28 0.16 25 8 0.10 -0.19 -0.06 -0.01 -0.01 -0.01 -0.03 0.03 0.01 26 1 -0.01 0.19 0.11 -0.07 0.18 0.08 -0.01 0.01 -0.01 27 1 -0.12 0.27 0.02 -0.08 -0.07 -0.07 -0.07 -0.14 -0.09 28 1 0.25 -0.11 0.14 0.22 0.15 0.05 -0.08 0.13 -0.05 29 8 -0.01 -0.01 0.00 -0.09 -0.14 0.03 -0.02 -0.03 0.01 30 1 -0.06 -0.06 -0.03 0.00 -0.07 0.01 -0.05 -0.06 0.02 46 47 48 A A A Frequencies -- 1139.5354 1214.4719 1215.3844 Red. masses -- 2.0514 1.0692 1.0699 Frc consts -- 1.5695 0.9292 0.9311 IR Inten -- 21.3165 0.8148 0.1784 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.13 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.05 -0.02 -0.04 0.00 0.04 -0.01 0.00 0.00 0.00 5 6 -0.04 -0.03 0.05 -0.03 -0.03 0.04 0.00 0.00 0.00 6 6 0.01 0.05 -0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 7 6 0.06 -0.06 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.14 -0.43 0.05 -0.02 0.11 -0.03 0.00 0.00 0.00 9 1 -0.10 0.12 0.04 0.33 -0.21 -0.20 -0.01 0.01 0.01 10 1 -0.25 -0.21 0.30 -0.37 -0.33 0.46 0.01 0.01 -0.01 11 1 0.11 -0.27 0.02 -0.10 0.49 -0.12 0.00 -0.01 0.00 12 1 -0.28 0.23 0.12 0.19 -0.10 -0.11 0.00 0.00 0.00 13 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 17 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.03 0.04 18 6 0.00 0.02 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 19 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.00 20 1 -0.07 -0.18 -0.03 0.00 -0.01 0.00 -0.02 -0.10 -0.03 21 1 0.04 0.06 -0.02 0.01 0.00 -0.01 0.33 0.21 -0.21 22 1 0.10 -0.09 -0.14 -0.01 0.01 0.01 -0.35 0.33 0.48 23 1 -0.05 -0.11 -0.01 0.00 -0.01 0.00 -0.12 -0.49 -0.13 24 1 0.14 0.12 -0.08 0.01 0.00 0.00 0.17 0.09 -0.11 25 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 27 1 -0.20 0.01 -0.06 -0.03 0.01 -0.01 -0.01 0.02 -0.01 28 1 0.13 0.21 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 29 8 -0.07 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 -0.07 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1227.4014 1228.9947 1231.5224 Red. masses -- 1.1422 1.1311 1.1703 Frc consts -- 1.0139 1.0066 1.0458 IR Inten -- 14.4647 2.1475 13.7595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 0.00 0.00 0.01 -0.02 0.00 -0.09 2 6 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.05 0.00 3 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.01 -0.03 0.01 0.00 0.00 -0.02 0.00 0.01 7 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.03 0.01 8 1 -0.09 0.39 -0.09 -0.02 0.10 -0.02 0.08 -0.38 0.11 9 1 0.36 -0.21 -0.22 0.06 -0.03 -0.04 -0.14 0.08 0.10 10 1 -0.05 -0.05 0.06 0.00 -0.01 0.01 -0.03 -0.02 0.03 11 1 0.06 -0.30 0.08 0.01 -0.04 0.01 -0.02 0.16 -0.04 12 1 -0.40 0.22 0.23 -0.07 0.04 0.04 0.11 -0.06 -0.07 13 6 0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 -0.02 0.00 14 6 0.00 -0.01 0.00 -0.02 -0.03 0.01 0.00 -0.03 -0.01 15 6 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.01 0.00 0.01 16 6 0.00 0.01 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.05 0.01 0.00 0.01 0.01 20 1 -0.01 -0.02 0.00 0.13 0.51 0.13 0.03 0.15 0.05 21 1 0.06 0.04 -0.04 -0.38 -0.23 0.25 -0.02 -0.01 0.02 22 1 -0.02 0.02 0.02 0.02 -0.03 -0.03 -0.02 0.02 0.03 23 1 0.01 0.05 0.01 -0.08 -0.35 -0.10 0.00 -0.04 -0.01 24 1 -0.08 -0.04 0.04 0.38 0.22 -0.23 -0.01 0.01 -0.01 25 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 26 1 -0.07 0.20 0.08 0.01 -0.04 -0.02 -0.13 0.35 0.15 27 1 0.27 -0.05 0.12 -0.02 0.07 -0.02 0.53 -0.03 0.25 28 1 0.18 -0.05 0.06 -0.01 0.00 0.01 0.37 -0.22 0.09 29 8 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 30 1 0.12 0.11 -0.02 0.03 0.03 0.00 0.09 0.07 -0.03 52 53 54 A A A Frequencies -- 1251.4286 1253.6452 1283.0223 Red. masses -- 2.2597 2.1238 1.1669 Frc consts -- 2.0851 1.9666 1.1317 IR Inten -- 55.3136 17.0600 33.5284 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.00 -0.01 -0.04 -0.02 0.01 -0.02 -0.05 2 6 -0.14 0.21 0.04 -0.04 0.05 0.02 -0.02 -0.04 0.03 3 6 -0.04 0.05 0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 4 6 0.07 -0.04 -0.04 0.02 -0.01 -0.01 0.00 0.01 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.08 0.02 0.01 -0.02 0.00 0.01 0.00 -0.01 7 6 -0.03 0.05 0.00 -0.01 0.02 0.00 0.02 0.00 -0.01 8 1 0.01 -0.16 0.06 0.00 -0.01 0.01 -0.03 0.21 -0.06 9 1 0.26 -0.24 -0.13 0.06 -0.06 -0.03 -0.05 0.04 0.02 10 1 0.01 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 11 1 0.16 -0.43 0.04 0.04 -0.11 0.01 0.01 -0.04 0.01 12 1 0.10 -0.02 -0.06 0.05 -0.02 -0.03 0.11 -0.05 -0.07 13 6 0.00 0.03 -0.02 -0.02 -0.09 0.05 -0.01 0.02 0.06 14 6 -0.03 -0.06 0.01 0.12 0.21 -0.02 -0.01 -0.03 -0.01 15 6 -0.01 -0.01 0.00 0.04 0.04 -0.02 0.00 0.00 0.00 16 6 0.01 0.01 -0.01 -0.06 -0.04 0.04 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.02 0.01 -0.01 -0.07 -0.02 0.00 0.01 0.01 19 6 -0.01 -0.01 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.00 20 1 0.01 0.09 0.03 -0.04 -0.28 -0.10 0.01 0.08 0.03 21 1 0.05 0.05 -0.02 -0.24 -0.22 0.11 0.03 0.03 -0.01 22 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 23 1 0.03 0.06 0.00 -0.14 -0.34 -0.03 0.01 0.00 -0.01 24 1 0.02 0.01 -0.01 -0.02 0.01 0.02 0.00 0.01 0.00 25 8 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 -0.02 -0.02 26 1 0.05 -0.19 -0.07 -0.11 0.31 0.11 -0.10 0.24 0.11 27 1 -0.03 0.24 -0.03 -0.12 -0.58 0.01 0.30 0.13 0.21 28 1 0.12 -0.30 0.03 -0.05 -0.02 -0.04 -0.27 0.55 -0.19 29 8 0.06 0.02 -0.01 0.03 0.02 0.00 0.03 -0.01 0.02 30 1 -0.37 -0.35 0.03 -0.16 -0.14 0.03 -0.37 -0.35 0.05 55 56 57 A A A Frequencies -- 1345.0977 1361.6081 1373.5417 Red. masses -- 1.5550 1.2565 1.2616 Frc consts -- 1.6576 1.3725 1.4024 IR Inten -- 29.5249 13.7967 26.0964 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.04 -0.02 -0.03 0.03 0.01 0.00 2 6 0.00 0.01 0.00 -0.02 -0.03 0.04 -0.05 -0.04 0.06 3 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.05 0.04 0.02 4 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.02 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.02 -0.03 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.02 7 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.04 0.00 8 1 0.00 -0.02 0.01 -0.04 0.23 -0.05 -0.09 0.42 -0.11 9 1 0.02 -0.01 -0.01 -0.11 0.08 0.07 -0.22 0.15 0.13 10 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.14 -0.13 0.17 11 1 0.00 0.00 0.00 0.04 -0.15 0.03 0.09 -0.34 0.06 12 1 -0.01 0.01 0.01 0.19 -0.10 -0.12 0.35 -0.19 -0.20 13 6 0.10 0.10 0.04 -0.02 0.01 -0.07 0.02 0.01 0.03 14 6 -0.11 -0.01 0.07 -0.02 0.03 0.05 0.01 -0.02 -0.02 15 6 -0.03 -0.04 0.01 -0.02 -0.02 0.01 0.01 0.01 0.00 16 6 0.03 -0.02 -0.03 0.00 -0.02 -0.01 0.00 0.01 0.00 17 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 18 6 0.02 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 19 6 0.02 -0.01 -0.02 0.01 0.02 0.00 -0.01 -0.02 0.00 20 1 -0.06 -0.31 -0.10 -0.05 -0.26 -0.07 0.03 0.15 0.04 21 1 -0.10 -0.05 0.06 -0.13 -0.09 0.08 0.08 0.06 -0.05 22 1 -0.06 0.06 0.08 -0.06 0.06 0.09 0.04 -0.04 -0.06 23 1 0.11 0.32 0.04 0.05 0.17 0.04 -0.02 -0.09 -0.02 24 1 0.38 0.20 -0.24 0.19 0.10 -0.12 -0.10 -0.06 0.06 25 8 -0.02 -0.03 -0.02 0.00 0.02 0.03 0.00 -0.01 -0.01 26 1 -0.12 0.32 0.13 0.10 -0.28 -0.10 -0.05 0.15 0.05 27 1 -0.05 -0.38 -0.04 0.12 -0.15 -0.01 -0.10 -0.04 -0.03 28 1 -0.27 -0.27 -0.12 0.53 0.34 0.24 -0.07 -0.35 -0.04 29 8 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.00 -0.01 30 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.18 0.18 -0.03 58 59 60 A A A Frequencies -- 1398.0713 1417.1671 1464.2990 Red. masses -- 1.4123 1.3924 1.8715 Frc consts -- 1.6265 1.6477 2.3642 IR Inten -- 3.5753 2.0026 68.0725 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 0.08 0.01 0.02 -0.10 0.17 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.08 0.01 -0.05 3 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.03 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.05 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.10 0.04 8 1 -0.02 0.03 -0.01 0.00 -0.01 0.00 -0.06 0.18 -0.02 9 1 -0.03 0.01 0.02 0.00 0.00 0.00 -0.13 0.10 0.08 10 1 -0.03 -0.03 0.04 -0.01 -0.01 0.01 -0.10 -0.08 0.12 11 1 0.02 -0.07 0.01 0.00 -0.01 0.00 -0.04 0.04 0.02 12 1 0.03 -0.02 -0.02 -0.02 0.00 0.00 -0.08 0.04 0.06 13 6 -0.08 -0.11 -0.01 -0.11 0.06 -0.06 -0.01 -0.02 -0.01 14 6 0.03 0.04 0.02 0.00 0.00 0.02 0.00 0.01 0.00 15 6 -0.03 -0.01 0.02 0.02 0.01 -0.02 0.01 0.01 0.00 16 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 6 0.03 -0.02 -0.04 -0.02 0.01 0.02 0.00 0.00 0.00 18 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 0.01 0.06 0.02 0.00 -0.03 -0.01 0.00 0.00 0.00 20 1 -0.08 -0.31 -0.07 0.03 0.07 0.02 -0.01 -0.01 0.00 21 1 -0.20 -0.14 0.12 0.05 0.03 -0.03 -0.03 -0.02 0.02 22 1 -0.12 0.11 0.16 0.05 -0.05 -0.07 -0.01 0.01 0.02 23 1 0.04 0.18 0.06 -0.02 -0.07 -0.02 0.00 0.01 0.01 24 1 0.16 0.09 -0.08 -0.02 -0.02 0.01 -0.01 0.00 0.01 25 8 0.01 0.01 -0.01 0.01 0.02 0.05 0.01 0.01 0.01 26 1 0.01 -0.05 -0.02 0.13 -0.38 -0.14 0.04 -0.15 -0.04 27 1 0.25 0.59 0.16 0.51 -0.54 0.22 0.02 0.03 0.00 28 1 -0.31 -0.20 -0.16 -0.33 -0.12 -0.17 0.03 -0.47 0.07 29 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.07 -0.02 -0.01 30 1 0.14 0.13 -0.02 0.03 0.03 -0.01 -0.53 -0.51 0.06 61 62 63 A A A Frequencies -- 1479.9834 1481.5027 1508.9234 Red. masses -- 6.2967 5.4760 2.1856 Frc consts -- 8.1260 7.0814 2.9319 IR Inten -- 2.6932 3.5327 5.4387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 -0.04 0.12 -0.02 0.01 0.03 -0.01 2 6 -0.05 -0.07 0.08 -0.10 -0.12 0.15 -0.05 -0.05 0.07 3 6 0.10 -0.06 -0.06 0.19 -0.12 -0.11 -0.02 0.07 -0.01 4 6 -0.03 0.11 -0.02 -0.06 0.22 -0.04 0.06 -0.07 -0.02 5 6 -0.06 -0.05 0.08 -0.12 -0.10 0.15 -0.05 -0.04 0.06 6 6 0.09 -0.05 -0.06 0.18 -0.10 -0.12 -0.05 0.08 0.01 7 6 -0.03 0.09 -0.02 -0.05 0.18 -0.03 0.05 -0.04 -0.03 8 1 -0.01 0.02 0.01 -0.01 -0.01 0.02 0.02 0.15 -0.08 9 1 -0.09 0.07 0.05 -0.17 0.12 0.10 0.20 -0.06 -0.15 10 1 0.03 0.03 -0.04 0.05 0.05 -0.07 0.23 0.20 -0.29 11 1 0.00 -0.03 0.01 0.01 -0.09 0.03 0.00 0.23 -0.09 12 1 -0.09 0.05 0.05 -0.16 0.08 0.09 0.13 0.00 -0.10 13 6 -0.02 0.05 0.01 -0.01 -0.04 -0.01 -0.01 0.03 0.01 14 6 0.14 -0.14 -0.19 -0.06 0.06 0.08 0.05 -0.06 -0.08 15 6 -0.19 -0.11 0.12 0.09 0.06 -0.05 0.03 0.08 0.01 16 6 0.05 0.23 0.06 -0.03 -0.12 -0.03 -0.06 -0.08 0.02 17 6 0.14 -0.13 -0.19 -0.06 0.06 0.08 0.05 -0.05 -0.07 18 6 -0.19 -0.10 0.12 0.09 0.05 -0.06 0.06 0.09 -0.01 19 6 0.06 0.23 0.06 -0.03 -0.10 -0.02 -0.06 -0.04 0.04 20 1 -0.02 -0.08 -0.02 0.00 0.04 0.01 -0.02 0.16 0.09 21 1 0.08 0.07 -0.05 -0.08 -0.05 0.05 -0.23 -0.08 0.18 22 1 -0.11 0.11 0.16 0.02 -0.02 -0.04 -0.25 0.22 0.33 23 1 -0.03 -0.10 -0.02 0.02 0.07 0.02 0.01 0.26 0.11 24 1 0.09 0.05 -0.05 -0.06 -0.03 0.04 -0.15 -0.01 0.12 25 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.04 -0.14 -0.04 0.01 -0.05 -0.01 0.01 -0.03 -0.01 27 1 -0.04 -0.43 -0.01 0.09 0.21 0.04 -0.05 -0.19 -0.01 28 1 -0.01 -0.33 0.01 0.14 -0.53 0.07 0.04 -0.16 0.01 29 8 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 30 1 -0.19 -0.18 0.02 -0.22 -0.21 0.03 -0.01 -0.01 0.00 64 65 66 A A A Frequencies -- 1510.6050 1552.6210 1556.5289 Red. masses -- 2.1617 2.2819 2.3741 Frc consts -- 2.9063 3.2410 3.3890 IR Inten -- 12.9454 7.6486 7.5565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.02 0.00 0.01 0.00 -0.04 0.06 0.00 2 6 0.06 0.06 -0.08 0.01 -0.02 0.00 0.10 -0.13 -0.02 3 6 0.02 -0.07 0.02 -0.01 0.00 0.01 -0.08 0.00 0.07 4 6 -0.06 0.07 0.02 0.00 0.02 -0.01 -0.01 0.16 -0.05 5 6 0.05 0.05 -0.07 0.01 -0.01 0.00 0.06 -0.09 -0.01 6 6 0.05 -0.09 -0.01 -0.02 0.01 0.01 -0.12 0.05 0.09 7 6 -0.06 0.04 0.03 0.00 0.01 -0.01 0.02 0.10 -0.06 8 1 -0.02 -0.18 0.09 0.02 -0.06 0.01 0.14 -0.41 0.06 9 1 -0.21 0.06 0.16 0.05 -0.04 -0.03 0.34 -0.25 -0.19 10 1 -0.25 -0.22 0.32 0.01 -0.02 0.00 0.07 -0.11 -0.01 11 1 0.00 -0.26 0.10 0.02 -0.07 0.01 0.13 -0.47 0.08 12 1 -0.13 0.00 0.11 0.05 -0.04 -0.02 0.30 -0.24 -0.14 13 6 0.00 0.04 0.02 0.03 0.03 0.00 -0.01 -0.01 0.00 14 6 0.05 -0.06 -0.07 -0.09 -0.12 0.02 0.01 0.02 -0.01 15 6 0.02 0.07 0.01 0.09 0.00 -0.08 -0.01 0.00 0.01 16 6 -0.05 -0.06 0.02 0.01 0.15 0.06 0.00 -0.02 -0.01 17 6 0.04 -0.04 -0.06 -0.06 -0.08 0.02 0.01 0.01 0.00 18 6 0.05 0.08 -0.01 0.12 0.04 -0.09 -0.02 -0.01 0.01 19 6 -0.05 -0.03 0.03 -0.01 0.10 0.06 0.00 -0.02 -0.01 20 1 -0.02 0.14 0.08 -0.15 -0.43 -0.07 0.02 0.07 0.01 21 1 -0.20 -0.06 0.15 -0.34 -0.26 0.19 0.05 0.04 -0.03 22 1 -0.21 0.19 0.29 -0.07 -0.11 0.00 0.01 0.02 0.00 23 1 0.01 0.21 0.10 -0.15 -0.46 -0.09 0.02 0.07 0.01 24 1 -0.13 -0.01 0.11 -0.31 -0.24 0.15 0.04 0.04 -0.02 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 27 1 -0.07 -0.20 -0.02 0.04 0.02 0.00 0.00 -0.01 0.00 28 1 -0.08 0.24 -0.03 -0.01 -0.01 0.00 -0.02 -0.04 0.02 29 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.04 0.03 0.00 -0.01 -0.01 0.00 -0.10 -0.09 0.01 67 68 69 A A A Frequencies -- 1658.9904 1660.2790 1677.4157 Red. masses -- 5.7817 5.8250 5.7493 Frc consts -- 9.3755 9.4604 9.5311 IR Inten -- 0.4198 0.6284 0.8446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.01 0.00 2 6 -0.03 -0.03 0.04 0.18 0.15 -0.22 0.01 -0.02 0.00 3 6 0.03 0.00 -0.03 -0.17 0.00 0.15 -0.02 0.02 0.01 4 6 -0.01 -0.03 0.02 0.08 0.14 -0.13 0.01 -0.03 0.00 5 6 0.04 0.03 -0.04 -0.20 -0.17 0.25 -0.01 0.01 0.00 6 6 -0.03 -0.01 0.03 0.16 0.03 -0.16 0.02 -0.02 -0.01 7 6 0.01 0.03 -0.02 -0.06 -0.16 0.12 -0.01 0.03 0.00 8 1 0.03 -0.04 -0.01 -0.15 0.22 0.04 0.00 -0.04 0.01 9 1 0.02 -0.04 0.00 -0.12 0.23 0.01 -0.02 0.01 0.02 10 1 -0.05 -0.04 0.06 0.25 0.24 -0.32 -0.01 0.01 0.00 11 1 -0.03 0.03 0.01 0.16 -0.15 -0.08 0.00 0.03 -0.01 12 1 -0.03 0.04 0.01 0.18 -0.22 -0.05 0.03 -0.01 -0.02 13 6 -0.02 0.02 0.02 0.00 0.01 0.01 -0.02 -0.04 0.00 14 6 0.17 -0.14 -0.23 0.03 -0.03 -0.04 0.13 0.19 -0.02 15 6 -0.17 0.00 0.15 -0.03 0.00 0.03 -0.21 -0.20 0.09 16 6 0.07 -0.14 -0.13 0.01 -0.03 -0.02 0.12 0.26 0.02 17 6 -0.19 0.17 0.26 -0.03 0.03 0.05 -0.07 -0.12 0.01 18 6 0.16 -0.03 -0.16 0.03 -0.01 -0.03 0.19 0.19 -0.08 19 6 -0.05 0.16 0.12 -0.01 0.03 0.02 -0.12 -0.29 -0.03 20 1 -0.15 -0.22 0.03 -0.03 -0.04 0.01 0.04 0.38 0.15 21 1 -0.12 -0.23 0.01 -0.02 -0.04 0.00 -0.25 -0.07 0.20 22 1 0.24 -0.23 -0.33 0.04 -0.04 -0.06 -0.10 -0.12 0.04 23 1 0.16 0.15 -0.08 0.03 0.03 -0.01 -0.02 -0.31 -0.13 24 1 0.18 0.22 -0.05 0.04 0.04 -0.01 0.30 0.09 -0.22 25 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 -0.09 -0.19 -0.02 -0.03 -0.05 -0.01 -0.03 0.02 0.00 28 1 0.00 -0.02 0.00 -0.09 0.19 -0.02 0.02 0.00 0.01 29 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.01 -0.01 0.00 70 71 72 A A A Frequencies -- 1679.6703 3037.0315 3060.9520 Red. masses -- 5.7804 1.0836 1.0867 Frc consts -- 9.6086 5.8884 5.9989 IR Inten -- 0.5695 11.8315 40.9226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 -0.03 0.00 0.07 0.01 0.00 -0.02 2 6 0.13 -0.20 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.21 0.20 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.11 -0.26 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.18 -0.19 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.12 0.30 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.39 0.14 -0.01 0.00 0.01 0.01 0.00 0.00 9 1 -0.24 0.06 0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.31 -0.09 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 -0.07 14 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.04 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 -0.01 0.01 -0.14 0.00 0.28 -0.41 -0.01 0.85 28 1 -0.03 -0.04 0.01 0.40 -0.01 -0.85 -0.13 0.00 0.29 29 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.05 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3213.2765 3214.0572 3220.9399 Red. masses -- 1.0871 1.0878 1.0887 Frc consts -- 6.6135 6.6205 6.6548 IR Inten -- 2.7954 4.1109 1.5696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 0.04 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 -0.01 6 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.05 0.00 0.04 -0.01 0.00 0.00 0.03 0.00 -0.03 8 1 0.56 0.01 -0.50 0.06 0.00 -0.05 -0.37 -0.01 0.32 9 1 -0.10 -0.41 0.26 -0.01 -0.06 0.04 -0.01 -0.05 0.03 10 1 -0.18 0.26 0.04 -0.03 0.04 0.01 -0.30 0.43 0.07 11 1 0.18 0.00 -0.16 0.03 0.00 -0.03 0.49 0.01 -0.43 12 1 -0.01 -0.06 0.03 0.00 -0.01 0.00 -0.03 -0.14 0.08 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 -0.05 0.00 0.05 0.00 0.00 0.00 20 1 -0.08 0.00 0.07 0.59 -0.01 -0.54 0.03 0.00 -0.02 21 1 0.01 -0.04 -0.03 -0.08 0.37 0.25 0.00 -0.02 -0.01 22 1 0.02 0.02 0.00 -0.15 -0.22 0.03 0.04 0.05 -0.01 23 1 -0.01 0.00 0.01 0.15 0.00 -0.14 -0.06 0.00 0.06 24 1 0.00 -0.01 -0.01 -0.02 0.08 0.05 0.01 -0.03 -0.02 25 8 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 0.00 -0.01 0.00 0.00 0.00 28 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 29 8 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 76 77 78 A A A Frequencies -- 3221.6803 3230.9576 3231.3714 Red. masses -- 1.0881 1.0932 1.0920 Frc consts -- 6.6537 6.7236 6.7181 IR Inten -- 0.3311 18.8276 13.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.05 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 8 1 -0.05 0.00 0.04 0.27 0.00 -0.24 -0.02 0.00 0.02 9 1 0.00 0.00 0.00 0.12 0.51 -0.32 -0.01 -0.02 0.02 10 1 -0.03 0.05 0.01 0.19 -0.29 -0.05 -0.01 0.02 0.00 11 1 0.06 0.00 -0.05 0.42 0.01 -0.37 -0.02 0.00 0.02 12 1 0.00 -0.02 0.01 -0.04 -0.17 0.10 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.03 0.02 16 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.03 0.00 -0.02 17 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 19 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.02 20 1 -0.31 0.01 0.28 -0.01 0.00 0.01 -0.24 0.00 0.22 21 1 -0.01 0.07 0.04 -0.01 0.03 0.02 -0.09 0.48 0.32 22 1 -0.28 -0.39 0.06 -0.01 -0.02 0.00 -0.26 -0.37 0.06 23 1 0.50 -0.01 -0.46 -0.02 0.00 0.02 -0.29 0.01 0.27 24 1 -0.05 0.27 0.17 0.00 -0.02 -0.01 0.07 -0.35 -0.23 25 8 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 79 80 81 A A A Frequencies -- 3240.0595 3242.2647 3246.3967 Red. masses -- 1.0947 1.0976 1.0993 Frc consts -- 6.7709 6.7981 6.8260 IR Inten -- 12.4006 17.7499 12.0135 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 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.05 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.04 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.16 0.00 -0.14 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.12 0.49 -0.31 0.00 0.01 0.00 10 1 0.01 -0.01 0.00 -0.38 0.55 0.09 -0.01 0.01 0.00 11 1 0.01 0.00 -0.01 -0.20 -0.01 0.17 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.06 0.23 -0.14 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.03 0.02 16 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 0.03 17 6 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.03 -0.04 0.01 18 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.03 -0.02 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.13 0.00 0.12 0.00 0.00 0.00 -0.09 0.00 0.08 21 1 -0.08 0.42 0.28 0.00 0.01 0.00 -0.07 0.35 0.24 22 1 0.20 0.28 -0.05 0.00 0.00 0.00 0.34 0.48 -0.08 23 1 -0.19 0.00 0.18 -0.01 0.00 0.01 0.37 -0.01 -0.34 24 1 -0.12 0.59 0.38 0.00 0.02 0.01 0.07 -0.36 -0.23 25 8 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 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 8 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 -- 3252.6124 3711.8454 3755.8526 Red. masses -- 1.0949 1.0647 1.0663 Frc consts -- 6.8248 8.6428 8.8624 IR Inten -- 3.8846 69.3053 43.8502 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 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 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 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.25 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 0.78 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 0.00 0.00 0.00 0.00 0.00 0.00 25 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 26 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.71 -0.08 0.69 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.04 -0.05 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.65 0.75 -0.12 -0.01 0.01 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 214.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2465.722911 3821.302438 5501.760233 X 0.999909 -0.007128 -0.011477 Y 0.007088 0.999969 -0.003499 Z 0.011502 0.003417 0.999928 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03513 0.02267 0.01574 Rotational constants (GHZ): 0.73193 0.47228 0.32803 Zero-point vibrational energy 652167.5 (Joules/Mol) 155.87178 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.99 59.91 80.97 123.20 154.73 (Kelvin) 300.66 331.28 352.58 424.37 444.78 490.55 499.28 570.06 570.68 598.31 686.22 707.01 722.18 760.47 807.99 870.39 908.90 909.42 911.67 958.41 1057.94 1068.82 1204.37 1206.98 1232.09 1252.55 1256.58 1261.18 1279.42 1283.57 1288.57 1288.97 1471.91 1473.03 1495.65 1531.87 1537.32 1557.81 1591.33 1624.16 1639.54 1747.35 1748.66 1765.95 1768.25 1771.88 1800.52 1803.71 1845.98 1935.29 1959.05 1976.22 2011.51 2038.98 2106.80 2129.36 2131.55 2171.00 2173.42 2233.87 2239.50 2386.91 2388.77 2413.42 2416.67 4369.61 4404.02 4623.18 4624.31 4634.21 4635.27 4648.62 4649.22 4661.72 4664.89 4670.83 4679.78 5340.51 5403.83 Zero-point correction= 0.248397 (Hartree/Particle) Thermal correction to Energy= 0.262337 Thermal correction to Enthalpy= 0.263281 Thermal correction to Gibbs Free Energy= 0.206902 Sum of electronic and zero-point Energies= -689.914039 Sum of electronic and thermal Energies= -689.900100 Sum of electronic and thermal Enthalpies= -689.899156 Sum of electronic and thermal Free Energies= -689.955535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.619 55.365 118.660 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.987 Rotational 0.889 2.981 32.317 Vibrational 162.841 49.404 44.357 Vibration 1 0.594 1.982 5.423 Vibration 2 0.594 1.981 5.179 Vibration 3 0.596 1.975 4.584 Vibration 4 0.601 1.959 3.758 Vibration 5 0.606 1.943 3.313 Vibration 6 0.642 1.827 2.053 Vibration 7 0.652 1.795 1.877 Vibration 8 0.660 1.771 1.766 Vibration 9 0.689 1.683 1.445 Vibration 10 0.698 1.656 1.367 Vibration 11 0.720 1.594 1.208 Vibration 12 0.725 1.581 1.180 Vibration 13 0.763 1.478 0.977 Vibration 14 0.763 1.477 0.975 Vibration 15 0.779 1.436 0.906 Vibration 16 0.834 1.301 0.718 Vibration 17 0.847 1.269 0.680 Vibration 18 0.857 1.246 0.653 Vibration 19 0.884 1.187 0.590 Vibration 20 0.917 1.114 0.521 Vibration 21 0.963 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.679360D-95 -95.167900 -219.132187 Total V=0 0.122116D+20 19.086773 43.948919 Vib (Bot) 0.214066-109 -109.669453 -252.523248 Vib (Bot) 1 0.561907D+01 0.749665 1.726167 Vib (Bot) 2 0.496800D+01 0.696181 1.603017 Vib (Bot) 3 0.367104D+01 0.564789 1.300475 Vib (Bot) 4 0.240301D+01 0.380755 0.876721 Vib (Bot) 5 0.190547D+01 0.280002 0.644729 Vib (Bot) 6 0.950851D+00 -0.021887 -0.050397 Vib (Bot) 7 0.855316D+00 -0.067874 -0.156285 Vib (Bot) 8 0.798299D+00 -0.097834 -0.225272 Vib (Bot) 9 0.646595D+00 -0.189368 -0.436035 Vib (Bot) 10 0.611989D+00 -0.213256 -0.491041 Vib (Bot) 11 0.544279D+00 -0.264179 -0.608294 Vib (Bot) 12 0.532702D+00 -0.273515 -0.629793 Vib (Bot) 13 0.451097D+00 -0.345730 -0.796073 Vib (Bot) 14 0.450463D+00 -0.346341 -0.797478 Vib (Bot) 15 0.423584D+00 -0.373061 -0.859004 Vib (Bot) 16 0.351578D+00 -0.453978 -1.045323 Vib (Bot) 17 0.337007D+00 -0.472362 -1.087653 Vib (Bot) 18 0.326873D+00 -0.485620 -1.118182 Vib (Bot) 19 0.302985D+00 -0.518579 -1.194073 Vib (Bot) 20 0.276333D+00 -0.558566 -1.286147 Vib (Bot) 21 0.245571D+00 -0.609823 -1.404170 Vib (V=0) 0.384786D+05 4.585219 10.557858 Vib (V=0) 1 0.614127D+01 0.788259 1.815032 Vib (V=0) 2 0.549309D+01 0.739817 1.703492 Vib (V=0) 3 0.420493D+01 0.623759 1.436259 Vib (V=0) 4 0.295447D+01 0.470480 1.083321 Vib (V=0) 5 0.246998D+01 0.392693 0.904210 Vib (V=0) 6 0.157430D+01 0.197087 0.453810 Vib (V=0) 7 0.149074D+01 0.173402 0.399272 Vib (V=0) 8 0.144196D+01 0.158952 0.366001 Vib (V=0) 9 0.131736D+01 0.119706 0.275633 Vib (V=0) 10 0.129027D+01 0.110681 0.254853 Vib (V=0) 11 0.123908D+01 0.093099 0.214369 Vib (V=0) 12 0.123060D+01 0.090116 0.207499 Vib (V=0) 13 0.117342D+01 0.069452 0.159919 Vib (V=0) 14 0.117299D+01 0.069295 0.159557 Vib (V=0) 15 0.115530D+01 0.062696 0.144363 Vib (V=0) 16 0.111123D+01 0.045806 0.105471 Vib (V=0) 17 0.110297D+01 0.042564 0.098007 Vib (V=0) 18 0.109737D+01 0.040352 0.092913 Vib (V=0) 19 0.108464D+01 0.035284 0.081245 Vib (V=0) 20 0.107128D+01 0.029903 0.068854 Vib (V=0) 21 0.105705D+01 0.024096 0.055482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.123134D+09 8.090378 18.628785 Rotational 0.257736D+07 6.411175 14.762276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013896 -0.000023372 -0.000001780 2 6 0.000025672 0.000014998 -0.000005635 3 6 -0.000023356 0.000002107 -0.000003709 4 6 0.000002071 -0.000010995 -0.000002843 5 6 -0.000004289 0.000004177 -0.000003544 6 6 0.000006542 -0.000005685 0.000001547 7 6 -0.000010859 0.000007863 -0.000003508 8 1 0.000001662 -0.000007109 -0.000000400 9 1 -0.000002093 0.000001015 -0.000002209 10 1 0.000002752 0.000001992 0.000000149 11 1 -0.000000715 0.000003609 0.000000137 12 1 0.000008286 -0.000005888 0.000000143 13 6 0.000013482 -0.000005877 -0.000000977 14 6 -0.000016354 -0.000011298 -0.000010073 15 6 0.000013708 0.000002124 0.000003548 16 6 -0.000003549 0.000001696 0.000008370 17 6 0.000003063 0.000000347 -0.000004967 18 6 -0.000004171 0.000004836 0.000002595 19 6 0.000002964 -0.000001268 -0.000004905 20 1 -0.000000218 0.000000519 0.000002999 21 1 0.000001870 0.000000194 -0.000000936 22 1 -0.000002436 -0.000000355 -0.000000537 23 1 0.000000995 -0.000002062 -0.000001968 24 1 -0.000001836 0.000000343 0.000001938 25 8 -0.000010171 0.000010811 0.000015767 26 1 -0.000000864 0.000000805 0.000010487 27 1 0.000004237 0.000003904 -0.000004158 28 1 -0.000000680 -0.000001611 0.000001481 29 8 0.000012473 0.000010802 -0.000009980 30 1 -0.000004290 0.000003377 0.000012967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025672 RMS 0.000007622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023446 RMS 0.000004907 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 --- 0.00298 0.00367 0.00513 0.00616 0.00899 Eigenvalues --- 0.00920 0.01105 0.01399 0.01474 0.01569 Eigenvalues --- 0.01578 0.01947 0.01956 0.02150 0.02179 Eigenvalues --- 0.02256 0.02278 0.02302 0.02313 0.02336 Eigenvalues --- 0.02350 0.02550 0.02561 0.04957 0.05799 Eigenvalues --- 0.06238 0.07087 0.07533 0.07681 0.11419 Eigenvalues --- 0.11441 0.11706 0.11740 0.12163 0.12172 Eigenvalues --- 0.12678 0.12689 0.13124 0.13136 0.15373 Eigenvalues --- 0.16242 0.18284 0.18490 0.18904 0.19395 Eigenvalues --- 0.19512 0.19552 0.19673 0.19704 0.19814 Eigenvalues --- 0.20876 0.21613 0.24585 0.30908 0.32423 Eigenvalues --- 0.32701 0.32913 0.33477 0.34403 0.34472 Eigenvalues --- 0.36517 0.36540 0.36745 0.36769 0.36773 Eigenvalues --- 0.36810 0.36959 0.36988 0.37196 0.37484 Eigenvalues --- 0.38143 0.40162 0.42650 0.42707 0.42789 Eigenvalues --- 0.43040 0.48492 0.48605 0.48633 0.48664 Eigenvalues --- 0.50003 0.50836 0.51973 0.52021 Angle between quadratic step and forces= 69.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027329 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84004 -0.00002 0.00000 -0.00006 -0.00006 2.83998 R2 2.90240 -0.00001 0.00000 -0.00003 -0.00003 2.90237 R3 2.08500 0.00000 0.00000 0.00000 0.00000 2.08499 R4 2.68940 0.00001 0.00000 0.00005 0.00005 2.68946 R5 2.64571 -0.00002 0.00000 -0.00005 -0.00005 2.64567 R6 2.64501 0.00000 0.00000 0.00001 0.00001 2.64503 R7 2.63783 0.00000 0.00000 -0.00001 -0.00001 2.63782 R8 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 R9 2.64040 0.00000 0.00000 -0.00001 -0.00001 2.64039 R10 2.05563 0.00000 0.00000 0.00000 0.00000 2.05563 R11 2.63973 0.00000 0.00000 0.00000 0.00000 2.63972 R12 2.05515 0.00000 0.00000 0.00000 0.00000 2.05516 R13 2.63718 0.00000 0.00000 0.00000 0.00000 2.63718 R14 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R15 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R16 2.84169 0.00001 0.00000 0.00001 0.00001 2.84171 R17 2.71702 -0.00002 0.00000 -0.00004 -0.00004 2.71698 R18 2.08186 0.00000 0.00000 0.00001 0.00001 2.08187 R19 2.64718 -0.00001 0.00000 -0.00003 -0.00003 2.64714 R20 2.64603 0.00000 0.00000 0.00000 0.00000 2.64604 R21 2.63797 0.00000 0.00000 0.00001 0.00001 2.63798 R22 2.05486 0.00000 0.00000 0.00000 0.00000 2.05486 R23 2.64018 0.00000 0.00000 -0.00001 -0.00001 2.64017 R24 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R25 2.64044 0.00000 0.00000 0.00000 0.00000 2.64044 R26 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R27 2.63654 0.00000 0.00000 -0.00001 -0.00001 2.63653 R28 2.05512 0.00000 0.00000 0.00000 0.00000 2.05512 R29 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R30 1.84003 -0.00001 0.00000 -0.00001 -0.00001 1.84003 R31 1.84622 -0.00001 0.00000 -0.00003 -0.00003 1.84619 A1 1.93442 0.00001 0.00000 0.00007 0.00007 1.93449 A2 1.92026 0.00000 0.00000 0.00000 0.00000 1.92027 A3 1.90759 -0.00001 0.00000 -0.00007 -0.00007 1.90751 A4 1.86876 0.00000 0.00000 -0.00001 -0.00001 1.86875 A5 1.90149 0.00000 0.00000 0.00000 0.00000 1.90149 A6 1.93113 0.00000 0.00000 0.00002 0.00002 1.93116 A7 2.09365 0.00001 0.00000 0.00005 0.00005 2.09370 A8 2.10205 -0.00001 0.00000 -0.00005 -0.00005 2.10200 A9 2.08571 0.00000 0.00000 0.00001 0.00001 2.08572 A10 2.09616 0.00000 0.00000 -0.00001 -0.00001 2.09615 A11 2.07833 0.00000 0.00000 0.00004 0.00004 2.07837 A12 2.10820 0.00000 0.00000 -0.00003 -0.00003 2.10818 A13 2.09894 0.00000 0.00000 0.00001 0.00001 2.09895 A14 2.09021 0.00000 0.00000 -0.00001 -0.00001 2.09020 A15 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A16 2.08981 0.00000 0.00000 0.00000 0.00000 2.08981 A17 2.09687 0.00000 0.00000 -0.00003 -0.00003 2.09684 A18 2.09643 0.00000 0.00000 0.00003 0.00003 2.09646 A19 2.09579 0.00000 0.00000 -0.00001 -0.00001 2.09579 A20 2.09632 0.00000 0.00000 0.00002 0.00002 2.09635 A21 2.09107 0.00000 0.00000 -0.00001 -0.00001 2.09105 A22 2.09990 0.00000 0.00000 0.00000 0.00000 2.09990 A23 2.08836 0.00000 0.00000 0.00001 0.00001 2.08837 A24 2.09492 0.00000 0.00000 -0.00001 -0.00001 2.09492 A25 1.96279 0.00001 0.00000 -0.00001 -0.00001 1.96278 A26 1.81359 -0.00002 0.00000 -0.00010 -0.00010 1.81349 A27 1.87059 0.00000 0.00000 0.00003 0.00003 1.87062 A28 1.96419 0.00001 0.00000 0.00002 0.00002 1.96421 A29 1.92710 0.00000 0.00000 0.00005 0.00005 1.92716 A30 1.92055 0.00000 0.00000 0.00000 0.00000 1.92054 A31 2.09469 0.00001 0.00000 0.00004 0.00004 2.09473 A32 2.10178 -0.00001 0.00000 -0.00004 -0.00004 2.10173 A33 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A34 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A35 2.08055 0.00000 0.00000 0.00001 0.00001 2.08056 A36 2.10496 0.00000 0.00000 -0.00001 -0.00001 2.10495 A37 2.09735 0.00000 0.00000 0.00000 0.00000 2.09735 A38 2.09111 0.00000 0.00000 0.00000 0.00000 2.09111 A39 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A40 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A41 2.09627 0.00000 0.00000 -0.00001 -0.00001 2.09626 A42 2.09609 0.00000 0.00000 0.00002 0.00002 2.09610 A43 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A44 2.09580 0.00000 0.00000 0.00001 0.00001 2.09581 A45 2.09118 0.00000 0.00000 -0.00001 -0.00001 2.09117 A46 2.09949 0.00000 0.00000 0.00000 0.00000 2.09949 A47 2.08740 0.00000 0.00000 0.00001 0.00001 2.08742 A48 2.09627 0.00000 0.00000 -0.00001 -0.00001 2.09626 A49 1.87646 -0.00002 0.00000 -0.00006 -0.00006 1.87640 A50 1.82649 0.00000 0.00000 0.00000 0.00000 1.82649 D1 1.46911 0.00000 0.00000 -0.00009 -0.00009 1.46901 D2 -1.60822 0.00000 0.00000 -0.00024 -0.00024 -1.60846 D3 -2.75059 0.00000 0.00000 -0.00006 -0.00006 -2.75065 D4 0.45527 0.00000 0.00000 -0.00022 -0.00022 0.45506 D5 -0.62683 0.00000 0.00000 -0.00008 -0.00008 -0.62692 D6 2.57903 0.00000 0.00000 -0.00023 -0.00023 2.57880 D7 1.08054 0.00000 0.00000 -0.00014 -0.00014 1.08039 D8 -3.07360 0.00000 0.00000 -0.00019 -0.00019 -3.07379 D9 -1.04044 0.00000 0.00000 -0.00023 -0.00023 -1.04067 D10 -1.01398 0.00000 0.00000 -0.00018 -0.00018 -1.01416 D11 1.11507 0.00000 0.00000 -0.00023 -0.00023 1.11485 D12 -3.13496 0.00000 0.00000 -0.00026 -0.00026 -3.13522 D13 -3.10307 0.00000 0.00000 -0.00020 -0.00020 -3.10327 D14 -0.97402 0.00000 0.00000 -0.00024 -0.00024 -0.97427 D15 1.05913 -0.00001 0.00000 -0.00028 -0.00028 1.05885 D16 2.89650 0.00000 0.00000 0.00039 0.00039 2.89689 D17 0.78046 0.00000 0.00000 0.00035 0.00035 0.78081 D18 -1.26951 0.00000 0.00000 0.00036 0.00036 -1.26915 D19 -3.08140 0.00000 0.00000 -0.00004 -0.00004 -3.08143 D20 0.09374 0.00000 0.00000 -0.00036 -0.00036 0.09338 D21 -0.00347 0.00000 0.00000 0.00011 0.00011 -0.00336 D22 -3.11152 0.00000 0.00000 -0.00021 -0.00021 -3.11173 D23 3.07762 0.00000 0.00000 0.00004 0.00004 3.07766 D24 -0.06556 0.00000 0.00000 0.00033 0.00033 -0.06524 D25 0.00001 0.00000 0.00000 -0.00011 -0.00011 -0.00010 D26 3.14001 0.00000 0.00000 0.00018 0.00018 3.14018 D27 0.00948 0.00000 0.00000 -0.00018 -0.00018 0.00930 D28 -3.13197 0.00000 0.00000 0.00005 0.00005 -3.13192 D29 3.11695 0.00000 0.00000 0.00014 0.00014 3.11710 D30 -0.02451 0.00001 0.00000 0.00038 0.00038 -0.02413 D31 -0.01197 0.00000 0.00000 0.00026 0.00026 -0.01172 D32 -3.13994 0.00000 0.00000 0.00005 0.00005 -3.13989 D33 3.12949 0.00000 0.00000 0.00002 0.00002 3.12951 D34 0.00152 0.00000 0.00000 -0.00019 -0.00019 0.00133 D35 0.00849 0.00000 0.00000 -0.00026 -0.00026 0.00823 D36 -3.13241 0.00000 0.00000 -0.00005 -0.00005 -3.13245 D37 3.13646 0.00000 0.00000 -0.00005 -0.00005 3.13641 D38 -0.00444 0.00000 0.00000 0.00016 0.00016 -0.00428 D39 -0.00254 0.00000 0.00000 0.00019 0.00019 -0.00235 D40 3.14066 0.00000 0.00000 -0.00010 -0.00010 3.14055 D41 3.13836 0.00000 0.00000 -0.00002 -0.00002 3.13834 D42 -0.00163 0.00000 0.00000 -0.00031 -0.00031 -0.00195 D43 1.41751 -0.00001 0.00000 0.00003 0.00003 1.41754 D44 -1.66016 -0.00001 0.00000 0.00007 0.00007 -1.66009 D45 -0.62367 0.00001 0.00000 0.00015 0.00015 -0.62352 D46 2.58184 0.00001 0.00000 0.00019 0.00019 2.58203 D47 -2.77723 0.00000 0.00000 0.00010 0.00010 -2.77713 D48 0.42828 0.00000 0.00000 0.00014 0.00014 0.42842 D49 3.08419 0.00000 0.00000 0.00002 0.00002 3.08421 D50 -1.07087 0.00000 0.00000 -0.00005 -0.00005 -1.07092 D51 1.08634 0.00000 0.00000 0.00003 0.00003 1.08637 D52 -3.08565 0.00000 0.00000 0.00012 0.00012 -3.08553 D53 0.07456 0.00000 0.00000 -0.00003 -0.00003 0.07453 D54 -0.00736 0.00000 0.00000 0.00008 0.00008 -0.00728 D55 -3.13034 0.00000 0.00000 -0.00006 -0.00006 -3.13040 D56 3.08326 0.00000 0.00000 -0.00012 -0.00012 3.08315 D57 -0.05227 0.00000 0.00000 0.00003 0.00003 -0.05224 D58 0.00524 0.00000 0.00000 -0.00008 -0.00008 0.00516 D59 -3.13029 0.00000 0.00000 0.00006 0.00006 -3.13023 D60 0.00849 0.00000 0.00000 -0.00010 -0.00010 0.00839 D61 -3.13714 0.00000 0.00000 0.00005 0.00005 -3.13709 D62 3.13120 0.00000 0.00000 0.00004 0.00004 3.13125 D63 -0.01443 0.00000 0.00000 0.00020 0.00020 -0.01423 D64 -0.00741 0.00000 0.00000 0.00013 0.00013 -0.00729 D65 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14114 D66 3.13823 0.00000 0.00000 -0.00003 -0.00003 3.13820 D67 0.00451 0.00000 0.00000 -0.00016 -0.00016 0.00435 D68 0.00528 0.00000 0.00000 -0.00013 -0.00013 0.00515 D69 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D70 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D71 -0.00547 0.00000 0.00000 0.00013 0.00013 -0.00534 D72 -0.00423 0.00000 0.00000 0.00011 0.00011 -0.00412 D73 3.13127 0.00000 0.00000 -0.00004 -0.00004 3.13124 D74 3.14023 0.00000 0.00000 -0.00002 -0.00002 3.14021 D75 -0.00745 0.00000 0.00000 -0.00016 -0.00016 -0.00762 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001124 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.610708D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5029 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5359 -DE/DX = 0.0 ! ! R3 R(1,28) 1.1033 -DE/DX = 0.0 ! ! R4 R(1,29) 1.4232 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4001 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3997 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0864 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3972 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3969 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3955 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0876 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0887 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5038 -DE/DX = 0.0 ! ! R17 R(13,25) 1.4378 -DE/DX = 0.0 ! ! R18 R(13,27) 1.1017 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4008 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4002 -DE/DX = 0.0 ! ! R21 R(15,16) 1.396 -DE/DX = 0.0 ! ! R22 R(15,24) 1.0874 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3971 -DE/DX = 0.0 ! ! R24 R(16,23) 1.0877 -DE/DX = 0.0 ! ! R25 R(17,18) 1.3973 -DE/DX = 0.0 ! ! R26 R(17,22) 1.0874 -DE/DX = 0.0 ! ! R27 R(18,19) 1.3952 -DE/DX = 0.0 ! ! R28 R(18,21) 1.0875 -DE/DX = 0.0 ! ! R29 R(19,20) 1.0888 -DE/DX = 0.0 ! ! R30 R(25,26) 0.9737 -DE/DX = 0.0 ! ! R31 R(29,30) 0.977 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.8343 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.0229 -DE/DX = 0.0 ! ! A3 A(2,1,29) 109.2967 -DE/DX = 0.0 ! ! A4 A(13,1,28) 107.072 -DE/DX = 0.0 ! ! A5 A(13,1,29) 108.9474 -DE/DX = 0.0 ! ! A6 A(28,1,29) 110.6459 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9575 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.4386 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5024 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1009 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.0795 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.7912 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2605 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.76 -DE/DX = 0.0 ! ! A15 A(5,4,11) 119.9794 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7372 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1416 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1166 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0802 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1105 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8093 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3157 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.6541 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.0302 -DE/DX = 0.0 ! ! A25 A(1,13,14) 112.4595 -DE/DX = 0.0 ! ! A26 A(1,13,25) 103.9112 -DE/DX = 0.0 ! ! A27 A(1,13,27) 107.1768 -DE/DX = 0.0 ! ! A28 A(14,13,25) 112.5398 -DE/DX = 0.0 ! ! A29 A(14,13,27) 110.4148 -DE/DX = 0.0 ! ! A30 A(25,13,27) 110.0392 -DE/DX = 0.0 ! ! A31 A(13,14,15) 120.0169 -DE/DX = 0.0 ! ! A32 A(13,14,19) 120.4229 -DE/DX = 0.0 ! ! A33 A(15,14,19) 119.4598 -DE/DX = 0.0 ! ! A34 A(14,15,16) 120.179 -DE/DX = 0.0 ! ! A35 A(14,15,24) 119.207 -DE/DX = 0.0 ! ! A36 A(16,15,24) 120.6053 -DE/DX = 0.0 ! ! A37 A(15,16,17) 120.1691 -DE/DX = 0.0 ! ! A38 A(15,16,23) 119.8116 -DE/DX = 0.0 ! ! A39 A(17,16,23) 120.0189 -DE/DX = 0.0 ! ! A40 A(16,17,18) 119.794 -DE/DX = 0.0 ! ! A41 A(16,17,22) 120.1077 -DE/DX = 0.0 ! ! A42 A(18,17,22) 120.0968 -DE/DX = 0.0 ! ! A43 A(17,18,19) 120.1038 -DE/DX = 0.0 ! ! A44 A(17,18,21) 120.0804 -DE/DX = 0.0 ! ! A45 A(19,18,21) 119.8156 -DE/DX = 0.0 ! ! A46 A(14,19,18) 120.2921 -DE/DX = 0.0 ! ! A47 A(14,19,20) 119.5995 -DE/DX = 0.0 ! ! A48 A(18,19,20) 120.1075 -DE/DX = 0.0 ! ! A49 A(13,25,26) 107.5132 -DE/DX = 0.0 ! ! A50 A(1,29,30) 104.6503 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 84.1736 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -92.144 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -157.5972 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 26.0853 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -35.915 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 147.7675 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 61.9103 -DE/DX = 0.0 ! ! D8 D(2,1,13,25) -176.104 -DE/DX = 0.0 ! ! D9 D(2,1,13,27) -59.613 -DE/DX = 0.0 ! ! D10 D(28,1,13,14) -58.0967 -DE/DX = 0.0 ! ! D11 D(28,1,13,25) 63.889 -DE/DX = 0.0 ! ! D12 D(28,1,13,27) -179.62 -DE/DX = 0.0 ! ! D13 D(29,1,13,14) -177.793 -DE/DX = 0.0 ! ! D14 D(29,1,13,25) -55.8073 -DE/DX = 0.0 ! ! D15 D(29,1,13,27) 60.6837 -DE/DX = 0.0 ! ! D16 D(2,1,29,30) 165.957 -DE/DX = 0.0 ! ! D17 D(13,1,29,30) 44.717 -DE/DX = 0.0 ! ! D18 D(28,1,29,30) -72.7376 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -176.551 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 5.3709 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -0.1988 -DE/DX = 0.0 ! ! D22 D(7,2,3,12) -178.2769 -DE/DX = 0.0 ! ! D23 D(1,2,7,6) 176.3349 -DE/DX = 0.0 ! ! D24 D(1,2,7,8) -3.7565 -DE/DX = 0.0 ! ! D25 D(3,2,7,6) 0.0006 -DE/DX = 0.0 ! ! D26 D(3,2,7,8) 179.9092 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.5434 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) -179.4489 -DE/DX = 0.0 ! ! D29 D(12,3,4,5) 178.5882 -DE/DX = 0.0 ! ! D30 D(12,3,4,11) -1.4042 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -0.6859 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) -179.9052 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 179.3064 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) 0.0871 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) 0.4863 -DE/DX = 0.0 ! ! D36 D(4,5,6,9) -179.4737 -DE/DX = 0.0 ! ! D37 D(10,5,6,7) 179.7058 -DE/DX = 0.0 ! ! D38 D(10,5,6,9) -0.2542 -DE/DX = 0.0 ! ! D39 D(5,6,7,2) -0.1454 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 179.9463 -DE/DX = 0.0 ! ! D41 D(9,6,7,2) 179.8147 -DE/DX = 0.0 ! ! D42 D(9,6,7,8) -0.0935 -DE/DX = 0.0 ! ! D43 D(1,13,14,15) 81.2175 -DE/DX = 0.0 ! ! D44 D(1,13,14,19) -95.12 -DE/DX = 0.0 ! ! D45 D(25,13,14,15) -35.7337 -DE/DX = 0.0 ! ! D46 D(25,13,14,19) 147.9288 -DE/DX = 0.0 ! ! D47 D(27,13,14,15) -159.1236 -DE/DX = 0.0 ! ! D48 D(27,13,14,19) 24.5388 -DE/DX = 0.0 ! ! D49 D(1,13,25,26) 176.7113 -DE/DX = 0.0 ! ! D50 D(14,13,25,26) -61.3562 -DE/DX = 0.0 ! ! D51 D(27,13,25,26) 62.2429 -DE/DX = 0.0 ! ! D52 D(13,14,15,16) -176.7947 -DE/DX = 0.0 ! ! D53 D(13,14,15,24) 4.272 -DE/DX = 0.0 ! ! D54 D(19,14,15,16) -0.4219 -DE/DX = 0.0 ! ! D55 D(19,14,15,24) -179.3552 -DE/DX = 0.0 ! ! D56 D(13,14,19,18) 176.658 -DE/DX = 0.0 ! ! D57 D(13,14,19,20) -2.9947 -DE/DX = 0.0 ! ! D58 D(15,14,19,18) 0.3002 -DE/DX = 0.0 ! ! D59 D(15,14,19,20) -179.3525 -DE/DX = 0.0 ! ! D60 D(14,15,16,17) 0.4865 -DE/DX = 0.0 ! ! D61 D(14,15,16,23) -179.745 -DE/DX = 0.0 ! ! D62 D(24,15,16,17) 179.4048 -DE/DX = 0.0 ! ! D63 D(24,15,16,23) -0.8268 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -0.4248 -DE/DX = 0.0 ! ! D65 D(15,16,17,22) -179.9735 -DE/DX = 0.0 ! ! D66 D(23,16,17,18) 179.8073 -DE/DX = 0.0 ! ! D67 D(23,16,17,22) 0.2585 -DE/DX = 0.0 ! ! D68 D(16,17,18,19) 0.3025 -DE/DX = 0.0 ! ! D69 D(16,17,18,21) -179.8622 -DE/DX = 0.0 ! ! D70 D(22,17,18,19) 179.8513 -DE/DX = 0.0 ! ! D71 D(22,17,18,21) -0.3134 -DE/DX = 0.0 ! ! D72 D(17,18,19,14) -0.2421 -DE/DX = 0.0 ! ! D73 D(17,18,19,20) 179.4088 -DE/DX = 0.0 ! ! D74 D(21,18,19,14) 179.9221 -DE/DX = 0.0 ! ! 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get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 10 hours 37 minutes 27.3 seconds. File lengths (MBytes): RWF= 34765 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 18 03:54:56 2018.