Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200876/Gau-7212.inp" -scrdir="/scratch/webmo-13362/200876/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7213. 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 19-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #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; ---------------------------- cis,cis dibenzylideneacetone ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 O 2 B17 3 A16 4 D15 0 C 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 20 B24 21 A23 22 D22 0 H 25 B25 20 A24 21 D23 0 H 24 B26 25 A25 20 D24 0 H 23 B27 24 A26 25 D25 0 H 22 B28 23 A27 24 D26 0 H 21 B29 20 A28 25 D27 0 H 19 B30 1 A29 2 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.37524 B2 1.35958 B3 1.37595 B4 1.37023 B5 1.35866 B6 1.34925 B7 1.34034 B8 1.34102 B9 1.34891 B10 1.09252 B11 1.10542 B12 1.10739 B13 1.10588 B14 1.10233 B15 1.10075 B16 1.08742 B17 1.17439 B18 1.37135 B19 1.36443 B20 1.33489 B21 1.32671 B22 1.3232 B23 1.34299 B24 1.34828 B25 1.09697 B26 1.09696 B27 1.09531 B28 1.11478 B29 1.0291 B30 1.11528 B31 1.10667 A1 134.01666 A2 130.04017 A3 140.61137 A4 119.62006 A5 124.07395 A6 120.44335 A7 117.58696 A8 113.0837 A9 119.38089 A10 121.68337 A11 121.50782 A12 118.94016 A13 114.96688 A14 110.9812 A15 120.20063 A16 98.86332 A17 125.80174 A18 130.03761 A19 124.17971 A20 137.14105 A21 112.44712 A22 117.73235 A23 106.22678 A24 119.75456 A25 120.45172 A26 125.20124 A27 125.36229 A28 123.43821 A29 113.851 A30 115.67091 D1 177.55369 D2 4.3086 D3 -155.93698 D4 177.49409 D5 3.096 D6 -0.43581 D7 -3.0726 D8 -176.21706 D9 -178.60475 D10 179.95161 D11 178.28329 D12 177.70595 D13 22.31072 D14 178.38602 D15 -1.20763 D16 -179.17587 D17 1.95595 D18 24. D19 -178.85657 D20 -2.09383 D21 0.81608 D22 1.78777 D23 178.78117 D24 179.11679 D25 179.67668 D26 179.66522 D27 -177.38053 D28 -178.05025 D29 1.01656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3752 estimate D2E/DX2 ! ! R2 R(1,19) 1.3714 estimate D2E/DX2 ! ! R3 R(1,32) 1.1067 estimate D2E/DX2 ! ! R4 R(2,3) 1.3596 estimate D2E/DX2 ! ! R5 R(2,18) 1.1744 estimate D2E/DX2 ! ! R6 R(3,4) 1.3759 estimate D2E/DX2 ! ! R7 R(3,17) 1.0874 estimate D2E/DX2 ! ! R8 R(4,5) 1.3702 estimate D2E/DX2 ! ! R9 R(4,16) 1.1007 estimate D2E/DX2 ! ! R10 R(5,6) 1.3587 estimate D2E/DX2 ! ! R11 R(5,10) 1.3489 estimate D2E/DX2 ! ! R12 R(6,7) 1.3492 estimate D2E/DX2 ! ! R13 R(6,15) 1.1023 estimate D2E/DX2 ! ! R14 R(7,8) 1.3403 estimate D2E/DX2 ! ! R15 R(7,14) 1.1059 estimate D2E/DX2 ! ! R16 R(8,9) 1.341 estimate D2E/DX2 ! ! R17 R(8,13) 1.1074 estimate D2E/DX2 ! ! R18 R(9,10) 1.3508 estimate D2E/DX2 ! ! R19 R(9,12) 1.1054 estimate D2E/DX2 ! ! R20 R(10,11) 1.0925 estimate D2E/DX2 ! ! R21 R(19,20) 1.3644 estimate D2E/DX2 ! ! R22 R(19,31) 1.1153 estimate D2E/DX2 ! ! R23 R(20,21) 1.3349 estimate D2E/DX2 ! ! R24 R(20,25) 1.3483 estimate D2E/DX2 ! ! R25 R(21,22) 1.3267 estimate D2E/DX2 ! ! R26 R(21,30) 1.0291 estimate D2E/DX2 ! ! R27 R(22,23) 1.3232 estimate D2E/DX2 ! ! R28 R(22,29) 1.1148 estimate D2E/DX2 ! ! R29 R(23,24) 1.343 estimate D2E/DX2 ! ! R30 R(23,28) 1.0953 estimate D2E/DX2 ! ! R31 R(24,25) 1.3542 estimate D2E/DX2 ! ! R32 R(24,27) 1.097 estimate D2E/DX2 ! ! R33 R(25,26) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,19) 125.8017 estimate D2E/DX2 ! ! A2 A(2,1,32) 115.6709 estimate D2E/DX2 ! ! A3 A(19,1,32) 118.5271 estimate D2E/DX2 ! ! A4 A(1,2,3) 134.0167 estimate D2E/DX2 ! ! A5 A(1,2,18) 127.1081 estimate D2E/DX2 ! ! A6 A(3,2,18) 98.8633 estimate D2E/DX2 ! ! A7 A(2,3,4) 130.0402 estimate D2E/DX2 ! ! A8 A(2,3,17) 109.5443 estimate D2E/DX2 ! ! A9 A(4,3,17) 120.2006 estimate D2E/DX2 ! ! A10 A(3,4,5) 140.6114 estimate D2E/DX2 ! ! A11 A(3,4,16) 108.3907 estimate D2E/DX2 ! ! A12 A(5,4,16) 110.9812 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.6201 estimate D2E/DX2 ! ! A14 A(4,5,10) 127.2934 estimate D2E/DX2 ! ! A15 A(6,5,10) 113.0837 estimate D2E/DX2 ! ! A16 A(5,6,7) 124.0739 estimate D2E/DX2 ! ! A17 A(5,6,15) 120.7376 estimate D2E/DX2 ! ! A18 A(7,6,15) 114.9669 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.4433 estimate D2E/DX2 ! ! A20 A(6,7,14) 120.6039 estimate D2E/DX2 ! ! A21 A(8,7,14) 118.9402 estimate D2E/DX2 ! ! A22 A(7,8,9) 117.587 estimate D2E/DX2 ! ! A23 A(7,8,13) 121.5078 estimate D2E/DX2 ! ! A24 A(9,8,13) 120.9041 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.4716 estimate D2E/DX2 ! ! A26 A(8,9,12) 117.844 estimate D2E/DX2 ! ! A27 A(10,9,12) 121.6834 estimate D2E/DX2 ! ! A28 A(5,10,9) 124.246 estimate D2E/DX2 ! ! A29 A(5,10,11) 119.3809 estimate D2E/DX2 ! ! A30 A(9,10,11) 116.3043 estimate D2E/DX2 ! ! A31 A(1,19,20) 130.0376 estimate D2E/DX2 ! ! A32 A(1,19,31) 113.851 estimate D2E/DX2 ! ! A33 A(20,19,31) 116.1114 estimate D2E/DX2 ! ! A34 A(19,20,21) 124.1797 estimate D2E/DX2 ! ! A35 A(19,20,25) 129.5898 estimate D2E/DX2 ! ! A36 A(21,20,25) 106.2268 estimate D2E/DX2 ! ! A37 A(20,21,22) 137.1411 estimate D2E/DX2 ! ! A38 A(20,21,30) 123.4382 estimate D2E/DX2 ! ! A39 A(22,21,30) 99.4173 estimate D2E/DX2 ! ! A40 A(21,22,23) 112.4471 estimate D2E/DX2 ! ! A41 A(21,22,29) 122.1803 estimate D2E/DX2 ! ! A42 A(23,22,29) 125.3623 estimate D2E/DX2 ! ! A43 A(22,23,24) 117.7323 estimate D2E/DX2 ! ! A44 A(22,23,28) 117.0648 estimate D2E/DX2 ! ! A45 A(24,23,28) 125.2012 estimate D2E/DX2 ! ! A46 A(23,24,25) 123.8223 estimate D2E/DX2 ! ! A47 A(23,24,27) 115.7245 estimate D2E/DX2 ! ! A48 A(25,24,27) 120.4517 estimate D2E/DX2 ! ! A49 A(20,25,24) 122.6065 estimate D2E/DX2 ! ! A50 A(20,25,26) 119.7546 estimate D2E/DX2 ! ! A51 A(24,25,26) 117.6334 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -179.1759 estimate D2E/DX2 ! ! D2 D(19,1,2,18) -0.7106 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 1.0166 estimate D2E/DX2 ! ! D4 D(32,1,2,18) 179.4818 estimate D2E/DX2 ! ! D5 D(2,1,19,20) 1.956 estimate D2E/DX2 ! ! D6 D(2,1,19,31) -178.0503 estimate D2E/DX2 ! ! D7 D(32,1,19,20) -178.2415 estimate D2E/DX2 ! ! D8 D(32,1,19,31) 1.7523 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 177.5537 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 2.9838 estimate D2E/DX2 ! ! D11 D(18,2,3,4) -1.2076 estimate D2E/DX2 ! ! D12 D(18,2,3,17) -175.7775 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 4.3086 estimate D2E/DX2 ! ! D14 D(2,3,4,16) -173.9672 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 178.386 estimate D2E/DX2 ! ! D16 D(17,3,4,16) 0.1102 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -155.937 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 24.7183 estimate D2E/DX2 ! ! D19 D(16,4,5,6) 22.3107 estimate D2E/DX2 ! ! D20 D(16,4,5,10) -157.034 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 177.4941 estimate D2E/DX2 ! ! D22 D(4,5,6,15) 3.18 estimate D2E/DX2 ! ! D23 D(10,5,6,7) -3.0726 estimate D2E/DX2 ! ! D24 D(10,5,6,15) -177.3866 estimate D2E/DX2 ! ! D25 D(4,5,10,9) -179.9699 estimate D2E/DX2 ! ! D26 D(4,5,10,11) 3.1637 estimate D2E/DX2 ! ! D27 D(6,5,10,9) 0.6494 estimate D2E/DX2 ! ! D28 D(6,5,10,11) -176.2171 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 3.096 estimate D2E/DX2 ! ! D30 D(5,6,7,14) -175.6016 estimate D2E/DX2 ! ! D31 D(15,6,7,8) 177.706 estimate D2E/DX2 ! ! D32 D(15,6,7,14) -0.9917 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -0.4358 estimate D2E/DX2 ! ! D34 D(6,7,8,13) 179.9516 estimate D2E/DX2 ! ! D35 D(14,7,8,9) 178.2833 estimate D2E/DX2 ! ! D36 D(14,7,8,13) -1.3293 estimate D2E/DX2 ! ! D37 D(7,8,9,10) -1.8589 estimate D2E/DX2 ! ! D38 D(7,8,9,12) 178.516 estimate D2E/DX2 ! ! D39 D(13,8,9,10) 177.7562 estimate D2E/DX2 ! ! D40 D(13,8,9,12) -1.869 estimate D2E/DX2 ! ! D41 D(8,9,10,5) 1.7847 estimate D2E/DX2 ! ! D42 D(8,9,10,11) 178.7389 estimate D2E/DX2 ! ! D43 D(12,9,10,5) -178.6048 estimate D2E/DX2 ! ! D44 D(12,9,10,11) -1.6506 estimate D2E/DX2 ! ! D45 D(1,19,20,21) 24.0 estimate D2E/DX2 ! ! D46 D(1,19,20,25) -156.8028 estimate D2E/DX2 ! ! D47 D(31,19,20,21) -155.9937 estimate D2E/DX2 ! ! D48 D(31,19,20,25) 23.2035 estimate D2E/DX2 ! ! D49 D(19,20,21,22) -178.8566 estimate D2E/DX2 ! ! D50 D(19,20,21,30) 1.9751 estimate D2E/DX2 ! ! D51 D(25,20,21,22) 1.7878 estimate D2E/DX2 ! ! D52 D(25,20,21,30) -177.3805 estimate D2E/DX2 ! ! D53 D(19,20,25,24) -179.6471 estimate D2E/DX2 ! ! D54 D(19,20,25,26) -0.5271 estimate D2E/DX2 ! ! D55 D(21,20,25,24) -0.3388 estimate D2E/DX2 ! ! D56 D(21,20,25,26) 178.7812 estimate D2E/DX2 ! ! D57 D(20,21,22,23) -2.0938 estimate D2E/DX2 ! ! D58 D(20,21,22,29) 179.0151 estimate D2E/DX2 ! ! D59 D(30,21,22,23) 177.2027 estimate D2E/DX2 ! ! D60 D(30,21,22,29) -1.6885 estimate D2E/DX2 ! ! D61 D(21,22,23,24) 0.8161 estimate D2E/DX2 ! ! D62 D(21,22,23,28) -178.7497 estimate D2E/DX2 ! ! D63 D(29,22,23,24) 179.6652 estimate D2E/DX2 ! ! D64 D(29,22,23,28) 0.0994 estimate D2E/DX2 ! ! D65 D(22,23,24,25) 0.1499 estimate D2E/DX2 ! ! D66 D(22,23,24,27) -179.4049 estimate D2E/DX2 ! ! D67 D(28,23,24,25) 179.6767 estimate D2E/DX2 ! ! D68 D(28,23,24,27) 0.1219 estimate D2E/DX2 ! ! D69 D(23,24,25,20) -0.4179 estimate D2E/DX2 ! ! D70 D(23,24,25,26) -179.5556 estimate D2E/DX2 ! ! D71 D(27,24,25,20) 179.1168 estimate D2E/DX2 ! ! D72 D(27,24,25,26) -0.0209 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= 192. 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 1.375244 3 6 0 0.977729 0.000000 2.319975 4 6 0 0.882978 0.044963 3.691920 5 6 0 -0.056506 0.038112 4.689350 6 6 0 0.244784 0.577641 5.899343 7 6 0 -0.625466 0.662719 6.926911 8 6 0 -1.857241 0.145574 6.818268 9 6 0 -2.183745 -0.442581 5.658183 10 6 0 -1.304746 -0.470089 4.632914 11 1 0 -1.633318 -0.985185 3.727197 12 1 0 -3.189781 -0.892610 5.572664 13 1 0 -2.585237 0.204724 7.650637 14 1 0 -0.342196 1.178228 7.863386 15 1 0 1.217376 1.067075 6.071563 16 1 0 1.898141 0.137466 4.107293 17 1 0 1.950445 0.053343 1.836808 18 8 0 -0.936240 0.025084 2.083779 19 6 0 -1.112117 0.015997 -0.802218 20 6 0 -2.434077 0.070672 -0.468916 21 6 0 -2.897919 0.568050 0.679731 22 6 0 -4.078384 0.729521 1.263320 23 6 0 -5.079375 0.322105 0.499857 24 6 0 -4.778144 -0.193538 -0.703053 25 6 0 -3.514751 -0.321368 -1.173402 26 1 0 -3.385607 -0.750194 -2.174787 27 1 0 -5.633085 -0.511273 -1.312521 28 1 0 -6.091901 0.440594 0.900427 29 1 0 -4.182572 1.180201 2.277598 30 1 0 -2.294354 0.981718 1.403351 31 1 0 -0.882042 -0.022020 -1.892851 32 1 0 0.997282 -0.017696 -0.479411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375244 0.000000 3 C 2.517586 1.359585 0.000000 4 C 3.796307 2.479649 1.375948 0.000000 5 C 4.689845 3.314806 2.585542 1.370234 0.000000 6 C 5.932607 4.567390 3.699020 2.358760 1.358658 7 C 6.986594 5.625959 4.922732 3.622456 2.391763 8 C 7.068191 5.753004 5.319106 4.158482 2.790428 9 C 6.081090 4.827855 4.618920 3.675415 2.386388 10 C 4.836035 3.540588 3.283346 2.436572 1.348909 11 H 4.186922 3.028201 3.125448 2.719227 2.111684 12 H 6.482750 5.346942 5.361425 4.582969 3.385838 13 H 8.078218 6.790134 6.415028 5.265498 3.897622 14 H 7.958527 6.603128 5.818919 4.492935 3.384670 15 H 6.283671 4.967501 3.907747 2.611366 2.142908 16 H 4.526775 3.329554 2.015083 1.100749 2.041888 17 H 2.679728 2.005024 1.087416 2.140327 3.487847 18 O 2.284580 1.174391 1.928651 2.428182 2.750109 19 C 1.371354 2.445077 3.757100 4.917166 5.592148 20 C 2.479840 3.054612 4.407190 5.321285 5.679930 21 C 3.030288 3.033867 4.246613 4.862312 4.942823 22 C 4.331443 4.144629 5.216608 5.566133 5.328342 23 C 5.114065 5.164310 6.332858 6.768731 6.546885 24 C 4.833467 5.214157 6.504324 7.170842 7.171159 25 C 3.719358 4.353429 5.699941 6.568529 6.816196 26 H 4.093266 4.962645 6.309071 7.298722 7.669466 27 H 5.806527 6.262358 7.560376 8.234859 8.211121 28 H 6.173828 6.126241 7.224189 7.523157 7.137500 29 H 4.906550 4.438584 5.293711 5.380416 4.913790 30 H 2.863079 2.495720 3.537018 4.026226 4.086091 31 H 2.088389 3.385103 4.605120 5.857427 6.634040 32 H 1.106670 2.105856 2.799511 4.173368 5.275384 6 7 8 9 10 6 C 0.000000 7 C 1.349248 0.000000 8 C 2.334442 1.340340 0.000000 9 C 2.645140 2.293380 1.341018 0.000000 10 C 2.258899 2.647092 2.336679 1.350767 0.000000 11 H 3.269237 3.737583 3.299012 2.079927 1.092523 12 H 3.750279 3.290706 2.098813 1.105417 2.148258 13 H 3.348898 2.138747 1.107390 2.133090 3.346891 14 H 2.136052 1.105883 2.110452 3.298673 3.752253 15 H 1.102334 2.071519 3.295452 3.744004 3.285374 16 H 2.477657 3.820305 4.631668 4.404941 3.302103 17 H 4.437156 5.737230 6.270720 5.651582 4.323015 18 O 4.032204 4.894803 4.824744 3.814623 2.622801 19 C 6.860578 7.771391 7.657925 6.564713 5.460224 20 C 6.927340 7.636744 7.310363 6.153653 5.253236 21 C 6.092702 6.648328 6.240443 5.129951 4.386751 22 C 6.340785 6.633504 6.010983 4.927302 4.526179 23 C 7.587254 7.826899 7.094761 5.964708 5.653101 24 C 8.331635 8.728932 8.075701 6.874463 6.372873 25 C 8.060151 8.656296 8.175094 6.961093 6.214462 26 H 8.951785 9.615384 9.165880 7.930606 7.124131 27 H 9.367286 9.713019 8.988781 7.777749 7.354210 28 H 8.072268 8.139396 7.282872 6.220122 6.138213 29 H 5.751661 5.876811 5.205315 4.249364 4.068521 30 H 5.179232 5.778985 5.496502 4.488258 3.676567 31 H 7.896050 8.850022 8.767137 7.673944 6.554773 32 H 6.450518 7.612482 7.837799 6.926003 5.624932 11 12 13 14 15 11 H 0.000000 12 H 2.415967 0.000000 13 H 4.208969 2.426435 0.000000 14 H 4.843079 4.200537 2.454425 0.000000 15 H 4.223065 4.848948 4.206779 2.378077 0.000000 16 H 3.725053 5.394008 5.714935 4.495612 2.277272 17 H 4.182758 6.424435 7.375360 6.545320 4.415676 18 O 2.051191 4.253579 5.808733 5.923385 4.650401 19 C 4.667935 6.766194 8.582334 8.777029 7.333496 20 C 4.400388 6.164389 8.122066 8.661980 7.556705 21 C 3.646752 5.114636 6.987367 7.649113 6.801214 22 C 3.871596 4.689496 6.580480 7.597454 7.160881 23 C 4.898983 5.547925 7.574177 8.797464 8.440850 24 C 5.490332 6.511238 8.645900 9.743882 9.134047 25 C 5.291153 6.778003 8.888443 9.694195 8.764149 26 H 6.161100 7.751234 9.904111 10.665180 9.617287 27 H 6.451471 7.315800 9.494221 10.725912 10.195326 28 H 5.468311 5.659464 7.610365 9.060133 8.975447 29 H 3.645399 4.017418 5.689691 6.778608 6.600485 30 H 3.115435 4.658119 6.302136 6.751414 5.842237 31 H 5.751263 7.862410 9.696929 9.844601 8.308162 32 H 5.054863 7.411112 8.887159 8.533856 6.643826 16 17 18 19 20 16 H 0.000000 17 H 2.272645 0.000000 18 O 3.484387 2.897368 0.000000 19 C 5.760182 4.042912 2.891365 0.000000 20 C 6.301925 4.953857 2.960041 1.364426 0.000000 21 C 5.910649 5.011026 2.472720 2.385377 1.334888 22 C 6.645116 6.093676 3.323019 3.684333 2.477594 23 C 7.857061 7.160868 4.445514 4.186674 2.828311 24 C 8.235397 7.196232 4.751258 3.673349 2.370502 25 C 7.575992 6.250611 4.168689 2.454434 1.348277 26 H 8.256541 6.723988 4.973514 2.764011 2.118779 27 H 9.301323 8.230856 5.820901 4.580129 3.359164 28 H 8.614908 8.105930 5.306017 5.279918 3.923216 29 H 6.435072 6.251240 3.451165 4.502037 3.439714 30 H 5.059751 4.366701 1.795161 2.682319 2.086843 31 H 6.614875 4.683910 3.977277 1.115284 2.108315 32 H 4.676909 2.505681 3.210962 2.134221 3.432512 21 22 23 24 25 21 C 0.000000 22 C 1.326706 0.000000 23 C 2.202634 1.323196 0.000000 24 C 2.455067 2.282175 1.342989 0.000000 25 C 2.146077 2.712870 2.379474 1.354153 0.000000 26 H 3.181805 3.806584 3.342513 2.101197 1.096970 27 H 3.551780 3.254477 2.070223 1.096965 2.131375 28 H 3.204134 2.066257 1.095311 2.167770 3.394562 29 H 2.139683 1.114776 2.168167 3.335587 3.822315 30 H 1.029095 1.807201 3.001289 3.462279 3.134814 31 H 3.321162 4.554430 4.843663 4.077333 2.745609 32 H 4.106007 5.418287 6.164429 5.782428 4.575181 26 27 28 29 30 26 H 0.000000 27 H 2.419038 0.000000 28 H 4.266022 2.452285 0.000000 29 H 4.917856 4.225402 2.467621 0.000000 30 H 4.122308 4.555448 3.868735 2.090233 0.000000 31 H 2.622511 4.811295 5.929506 5.452657 3.723850 32 H 4.756109 6.700706 7.236746 5.988902 3.921541 31 32 31 H 0.000000 32 H 2.351529 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571501 2.441443 -0.003468 2 6 0 0.313170 1.888363 0.041265 3 6 0 -0.945110 2.403153 0.055188 4 6 0 -2.163282 1.763396 0.056509 5 6 0 -2.697305 0.502727 0.111948 6 6 0 -3.938133 0.276266 -0.393037 7 6 0 -4.529724 -0.935819 -0.429674 8 6 0 -3.922298 -2.004429 0.104759 9 6 0 -2.715866 -1.819710 0.660394 10 6 0 -2.131220 -0.602204 0.639426 11 1 0 -1.158368 -0.523783 1.130360 12 1 0 -2.222068 -2.692977 1.124629 13 1 0 -4.391996 -3.007084 0.085237 14 1 0 -5.512479 -1.068078 -0.919243 15 1 0 -4.498690 1.082923 -0.893256 16 1 0 -2.954399 2.522667 -0.039869 17 1 0 -0.896080 3.486074 -0.030555 18 8 0 0.041445 0.745926 0.055337 19 6 0 2.753153 1.745898 -0.026433 20 6 0 2.979467 0.400537 -0.047506 21 6 0 2.103953 -0.500220 -0.499212 22 6 0 2.041818 -1.819834 -0.621301 23 6 0 3.152921 -2.417065 -0.221787 24 6 0 4.144007 -1.642767 0.249201 25 6 0 4.068354 -0.293776 0.339929 26 1 0 4.942386 0.239493 0.733673 27 1 0 5.053323 -2.170865 0.561592 28 1 0 3.191576 -3.508153 -0.309762 29 1 0 1.145438 -2.336081 -1.036893 30 1 0 1.189260 -0.250834 -0.899437 31 1 0 3.659256 2.396155 -0.027870 32 1 0 1.608822 3.547382 -0.018520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7992141 0.2568564 0.1992995 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1182.8081225367 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 2.79D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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) = -726.541162849 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 1.9972 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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.11480263D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1681815878 words. Actual scratch disk usage= 1669921094 words. GetIJB would need an additional 58685386 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1150923130D+00 E2= -0.3158579144D+00 alpha-beta T2 = 0.5911226565D+00 E2= -0.1688488743D+01 beta-beta T2 = 0.1150923130D+00 E2= -0.3158579144D+00 ANorm= 0.1349558180D+01 E2 = -0.2320204572D+01 EUMP2 = -0.72886136742093D+03 IDoAtm=11111111111111111111111111111111 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=3.42D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.08D-03 Max=3.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.58D-04 Max=1.33D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.17D-04 Max=5.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.87D-05 Max=1.75D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.08D-05 Max=1.66D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-05 Max=3.82D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.88D-06 Max=9.31D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-06 Max=5.67D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.28D-07 Max=2.97D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.33D-07 Max=8.52D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.92D-08 Max=3.36D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.45D-08 Max=6.13D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.22D-08 Max=3.58D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.82D-09 Max=9.05D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.70D-09 Max=5.76D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.42D-10 Max=1.23D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.86D-10 Max=5.65D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.20D-11 Max=1.74D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.36D-11 Max=7.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.50233 -11.28732 -11.27886 -11.24703 -11.23623 Alpha occ. eigenvalues -- -11.23615 -11.22495 -11.22421 -11.22227 -11.22183 Alpha occ. eigenvalues -- -11.21860 -11.21719 -11.21560 -11.21469 -11.21267 Alpha occ. eigenvalues -- -11.21061 -11.20774 -11.19235 -1.41594 -1.19867 Alpha occ. eigenvalues -- -1.18213 -1.10920 -1.08348 -1.04149 -1.02424 Alpha occ. eigenvalues -- -1.01470 -1.00251 -0.92607 -0.88098 -0.82950 Alpha occ. eigenvalues -- -0.82672 -0.82001 -0.78493 -0.73910 -0.71779 Alpha occ. eigenvalues -- -0.69847 -0.66940 -0.66417 -0.64923 -0.63206 Alpha occ. eigenvalues -- -0.61325 -0.60198 -0.59090 -0.58616 -0.58004 Alpha occ. eigenvalues -- -0.56727 -0.55386 -0.54682 -0.53038 -0.52088 Alpha occ. eigenvalues -- -0.51542 -0.50306 -0.49633 -0.46565 -0.45676 Alpha occ. eigenvalues -- -0.41816 -0.39213 -0.37297 -0.33506 -0.33075 Alpha occ. eigenvalues -- -0.31060 -0.29525 Alpha virt. eigenvalues -- 0.04455 0.10394 0.16641 0.17023 0.18718 Alpha virt. eigenvalues -- 0.22960 0.23439 0.23924 0.24831 0.26820 Alpha virt. eigenvalues -- 0.28544 0.30325 0.31160 0.31724 0.32049 Alpha virt. eigenvalues -- 0.33658 0.34689 0.35162 0.36832 0.37484 Alpha virt. eigenvalues -- 0.40472 0.40810 0.43315 0.44578 0.46166 Alpha virt. eigenvalues -- 0.46682 0.49533 0.49799 0.50647 0.52676 Alpha virt. eigenvalues -- 0.52787 0.53741 0.55869 0.56776 0.57048 Alpha virt. eigenvalues -- 0.62973 0.67749 0.69176 0.70416 0.72852 Alpha virt. eigenvalues -- 0.73183 0.74113 0.74492 0.75464 0.76009 Alpha virt. eigenvalues -- 0.76807 0.77302 0.79391 0.80380 0.81303 Alpha virt. eigenvalues -- 0.81742 0.82220 0.82891 0.83195 0.83879 Alpha virt. eigenvalues -- 0.84043 0.84233 0.85362 0.85567 0.86457 Alpha virt. eigenvalues -- 0.87241 0.87908 0.88012 0.89011 0.89982 Alpha virt. eigenvalues -- 0.90777 0.91980 0.93104 0.93505 0.94955 Alpha virt. eigenvalues -- 0.95670 0.98388 0.99692 1.00497 1.01244 Alpha virt. eigenvalues -- 1.05019 1.06444 1.08504 1.09304 1.09422 Alpha virt. eigenvalues -- 1.09622 1.10483 1.10782 1.11467 1.12733 Alpha virt. eigenvalues -- 1.13022 1.13580 1.14576 1.15913 1.18139 Alpha virt. eigenvalues -- 1.18491 1.20822 1.21873 1.22784 1.24128 Alpha virt. eigenvalues -- 1.24423 1.26000 1.26463 1.27011 1.28859 Alpha virt. eigenvalues -- 1.30875 1.32866 1.34635 1.34920 1.35886 Alpha virt. eigenvalues -- 1.38182 1.40679 1.42778 1.43437 1.44828 Alpha virt. eigenvalues -- 1.46437 1.48056 1.48906 1.49438 1.51394 Alpha virt. eigenvalues -- 1.52689 1.54193 1.54643 1.57440 1.59916 Alpha virt. eigenvalues -- 1.63796 1.65666 1.68147 1.69487 1.70202 Alpha virt. eigenvalues -- 1.72203 1.73127 1.75238 1.75571 1.76271 Alpha virt. eigenvalues -- 1.78133 1.79023 1.79980 1.80277 1.81097 Alpha virt. eigenvalues -- 1.83050 1.84418 1.89411 1.90351 1.94623 Alpha virt. eigenvalues -- 1.96817 2.01659 2.05087 2.09729 2.11738 Alpha virt. eigenvalues -- 2.13016 2.14294 2.16742 2.16930 2.17942 Alpha virt. eigenvalues -- 2.19085 2.21173 2.23581 2.24511 2.25548 Alpha virt. eigenvalues -- 2.26081 2.27059 2.30458 2.31414 2.33398 Alpha virt. eigenvalues -- 2.34775 2.36061 2.39332 2.42457 2.44210 Alpha virt. eigenvalues -- 2.46229 2.47136 2.48783 2.49771 2.50577 Alpha virt. eigenvalues -- 2.52008 2.55916 2.56205 2.57993 2.59305 Alpha virt. eigenvalues -- 2.61729 2.62597 2.64144 2.65450 2.66296 Alpha virt. eigenvalues -- 2.68628 2.70030 2.70697 2.71214 2.74940 Alpha virt. eigenvalues -- 2.76964 2.79925 2.85519 2.90490 2.91869 Alpha virt. eigenvalues -- 2.94640 2.95467 2.96692 2.98969 3.01399 Alpha virt. eigenvalues -- 3.04224 3.06571 3.09903 3.11672 3.12582 Alpha virt. eigenvalues -- 3.14262 3.15283 3.15901 3.21595 3.24219 Alpha virt. eigenvalues -- 3.25261 3.26492 3.30836 3.35403 3.42396 Alpha virt. eigenvalues -- 3.45187 3.53649 3.56820 3.61222 3.74648 Alpha virt. eigenvalues -- 3.83070 3.94679 3.97658 4.49224 4.54976 Alpha virt. eigenvalues -- 4.55783 4.56174 4.56496 4.58022 4.59002 Alpha virt. eigenvalues -- 4.62292 4.66304 4.76768 4.79227 4.83505 Alpha virt. eigenvalues -- 4.84245 4.93672 4.96347 5.09788 5.23011 Alpha virt. eigenvalues -- 5.25493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259720 0.396543 -0.114567 0.003008 -0.000172 -0.000001 2 C 0.396543 4.232875 0.434497 -0.031773 -0.002784 -0.000015 3 C -0.114567 0.434497 5.249420 0.641992 -0.036318 0.003259 4 C 0.003008 -0.031773 0.641992 4.926385 0.389674 -0.049391 5 C -0.000172 -0.002784 -0.036318 0.389674 4.671829 0.543943 6 C -0.000001 -0.000015 0.003259 -0.049391 0.543943 4.962292 7 C 0.000000 0.000005 -0.000158 0.005602 -0.032099 0.554199 8 C 0.000000 -0.000003 0.000028 -0.000324 -0.032982 -0.040582 9 C 0.000003 -0.000017 -0.000070 0.007182 -0.029781 -0.057252 10 C 0.000080 0.001203 -0.008122 -0.051488 0.576273 -0.041306 11 H -0.000217 -0.000377 0.002796 -0.005859 -0.018306 0.004884 12 H 0.000000 0.000000 -0.000001 -0.000145 0.000725 0.000555 13 H 0.000000 0.000000 0.000000 0.000007 0.000404 0.002577 14 H 0.000000 0.000000 0.000001 -0.000146 0.001214 -0.027739 15 H 0.000000 0.000005 0.000147 -0.000336 -0.038162 0.376079 16 H -0.000034 0.002674 -0.036706 0.386480 -0.060375 -0.003026 17 H 0.012499 -0.060003 0.348026 -0.036257 0.001168 -0.000118 18 O -0.073599 0.517024 -0.190663 -0.043633 -0.010944 -0.000011 19 C 0.571914 -0.032326 0.006350 -0.000128 0.000007 0.000000 20 C -0.042679 -0.002933 0.000005 0.000022 0.000002 0.000000 21 C -0.009879 0.001657 -0.000184 -0.000057 -0.000042 0.000000 22 C -0.000117 0.000099 -0.000022 -0.000003 0.000008 0.000000 23 C 0.000057 -0.000016 0.000000 0.000000 0.000000 0.000000 24 C -0.000182 0.000019 0.000000 0.000000 0.000000 0.000000 25 C 0.004191 -0.000289 -0.000009 0.000000 0.000000 0.000000 26 H 0.000005 0.000010 0.000000 0.000000 0.000000 0.000000 27 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000011 0.000013 0.000001 -0.000001 0.000007 -0.000001 30 H 0.003146 -0.003803 -0.001028 -0.000179 0.000082 0.000001 31 H -0.031958 0.001474 -0.000086 0.000001 0.000000 0.000000 32 H 0.369825 -0.027370 0.002972 0.000069 0.000006 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000003 0.000080 -0.000217 0.000000 2 C 0.000005 -0.000003 -0.000017 0.001203 -0.000377 0.000000 3 C -0.000158 0.000028 -0.000070 -0.008122 0.002796 -0.000001 4 C 0.005602 -0.000324 0.007182 -0.051488 -0.005859 -0.000145 5 C -0.032099 -0.032982 -0.029781 0.576273 -0.018306 0.000725 6 C 0.554199 -0.040582 -0.057252 -0.041306 0.004884 0.000555 7 C 4.899285 0.560870 -0.046335 -0.054474 0.000060 0.003163 8 C 0.560870 4.867279 0.552987 -0.040054 0.003442 -0.035445 9 C -0.046335 0.552987 4.937876 0.533366 -0.039869 0.382361 10 C -0.054474 -0.040054 0.533366 4.926633 0.373157 -0.025270 11 H 0.000060 0.003442 -0.039869 0.373157 0.435504 -0.002586 12 H 0.003163 -0.035445 0.382361 -0.025270 -0.002586 0.481837 13 H -0.029277 0.377441 -0.029474 0.002269 -0.000121 -0.002218 14 H 0.380844 -0.031843 0.002998 0.000460 0.000012 -0.000169 15 H -0.034016 0.003218 0.000279 0.004294 -0.000134 0.000016 16 H 0.000367 0.000006 -0.000145 0.003774 -0.000075 0.000003 17 H 0.000001 0.000000 0.000005 0.000084 -0.000087 0.000000 18 O -0.000007 -0.000007 0.000567 -0.021925 0.001375 -0.000009 19 C 0.000000 0.000000 0.000000 -0.000004 -0.000003 0.000000 20 C 0.000000 0.000000 0.000001 -0.000031 0.000052 0.000000 21 C 0.000000 0.000001 0.000010 -0.000688 0.000655 0.000000 22 C 0.000000 0.000000 -0.000053 0.000042 0.000287 0.000001 23 C 0.000000 0.000000 0.000000 0.000001 -0.000007 0.000000 24 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000002 0.000148 0.000238 0.000008 0.000027 30 H 0.000000 -0.000004 0.000038 0.000778 -0.000474 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000034 0.012499 -0.073599 2 C 0.000000 0.000000 0.000005 0.002674 -0.060003 0.517024 3 C 0.000000 0.000001 0.000147 -0.036706 0.348026 -0.190663 4 C 0.000007 -0.000146 -0.000336 0.386480 -0.036257 -0.043633 5 C 0.000404 0.001214 -0.038162 -0.060375 0.001168 -0.010944 6 C 0.002577 -0.027739 0.376079 -0.003026 -0.000118 -0.000011 7 C -0.029277 0.380844 -0.034016 0.000367 0.000001 -0.000007 8 C 0.377441 -0.031843 0.003218 0.000006 0.000000 -0.000007 9 C -0.029474 0.002998 0.000279 -0.000145 0.000005 0.000567 10 C 0.002269 0.000460 0.004294 0.003774 0.000084 -0.021925 11 H -0.000121 0.000012 -0.000134 -0.000075 -0.000087 0.001375 12 H -0.002218 -0.000169 0.000016 0.000003 0.000000 -0.000009 13 H 0.479769 -0.002169 -0.000143 0.000000 0.000000 0.000000 14 H -0.002169 0.483589 -0.003324 -0.000020 0.000000 0.000000 15 H -0.000143 -0.003324 0.492641 0.004511 -0.000028 -0.000007 16 H 0.000000 -0.000020 0.004511 0.519690 -0.003693 0.001385 17 H 0.000000 0.000000 -0.000028 -0.003693 0.580030 0.013196 18 O 0.000000 0.000000 -0.000007 0.001385 0.013196 8.492551 19 C 0.000000 0.000000 0.000000 0.000001 -0.000242 -0.001637 20 C 0.000000 0.000000 0.000000 0.000000 0.000011 -0.002019 21 C 0.000000 0.000000 0.000000 0.000000 0.000038 -0.066909 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.003513 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000123 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000019 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000481 30 H 0.000000 0.000000 0.000000 0.000004 0.000010 -0.008001 31 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000029 32 H 0.000000 0.000000 0.000000 -0.000015 0.002491 0.002465 19 20 21 22 23 24 1 C 0.571914 -0.042679 -0.009879 -0.000117 0.000057 -0.000182 2 C -0.032326 -0.002933 0.001657 0.000099 -0.000016 0.000019 3 C 0.006350 0.000005 -0.000184 -0.000022 0.000000 0.000000 4 C -0.000128 0.000022 -0.000057 -0.000003 0.000000 0.000000 5 C 0.000007 0.000002 -0.000042 0.000008 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 0.000001 0.000010 -0.000053 0.000000 0.000000 10 C -0.000004 -0.000031 -0.000688 0.000042 0.000001 0.000001 11 H -0.000003 0.000052 0.000655 0.000287 -0.000007 -0.000002 12 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000242 0.000011 0.000038 0.000000 0.000000 0.000000 18 O -0.001637 -0.002019 -0.066909 0.003513 -0.000123 -0.000012 19 C 4.928099 0.406378 -0.052971 0.006423 -0.000943 0.006139 20 C 0.406378 4.677983 0.548101 -0.030254 -0.034657 -0.042102 21 C -0.052971 0.548101 5.040639 0.552565 -0.057358 -0.079121 22 C 0.006423 -0.030254 0.552565 4.938780 0.548248 -0.054017 23 C -0.000943 -0.034657 -0.057358 0.548248 4.866417 0.565813 24 C 0.006139 -0.042102 -0.079121 -0.054017 0.565813 4.925215 25 C -0.067647 0.538471 -0.041395 -0.056258 -0.023220 0.561449 26 H 0.001078 -0.041174 0.006347 0.000488 0.002490 -0.029537 27 H -0.000130 0.001358 0.000670 0.003414 -0.035825 0.384418 28 H 0.000014 0.000541 0.005727 -0.036068 0.372423 -0.027933 29 H -0.000139 0.000628 -0.029511 0.387137 -0.031655 0.001923 30 H -0.006957 -0.033043 0.390978 -0.049044 0.008727 0.001018 31 H 0.377067 -0.039673 0.003457 -0.000099 0.000017 0.000037 32 H -0.023536 0.000747 0.000134 0.000006 0.000000 0.000001 25 26 27 28 29 30 1 C 0.004191 0.000005 0.000001 0.000000 -0.000011 0.003146 2 C -0.000289 0.000010 0.000000 0.000000 0.000013 -0.003803 3 C -0.000009 0.000000 0.000000 0.000000 0.000001 -0.001028 4 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000179 5 C 0.000000 0.000000 0.000000 0.000000 0.000007 0.000082 6 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000004 9 C 0.000000 0.000000 0.000000 0.000000 0.000148 0.000038 10 C 0.000000 0.000000 0.000000 0.000000 0.000238 0.000778 11 H -0.000003 0.000000 0.000000 0.000000 0.000008 -0.000474 12 H 0.000000 0.000000 0.000000 0.000000 0.000027 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000010 18 O -0.000019 0.000001 0.000000 0.000002 0.000481 -0.008001 19 C -0.067647 0.001078 -0.000130 0.000014 -0.000139 -0.006957 20 C 0.538471 -0.041174 0.001358 0.000541 0.000628 -0.033043 21 C -0.041395 0.006347 0.000670 0.005727 -0.029511 0.390978 22 C -0.056258 0.000488 0.003414 -0.036068 0.387137 -0.049044 23 C -0.023220 0.002490 -0.035825 0.372423 -0.031655 0.008727 24 C 0.561449 -0.029537 0.384418 -0.027933 0.001923 0.001018 25 C 4.955996 0.372069 -0.027329 0.001917 0.000251 0.006689 26 H 0.372069 0.495184 -0.003232 -0.000093 0.000018 -0.000182 27 H -0.027329 -0.003232 0.485222 -0.002635 -0.000156 0.000011 28 H 0.001917 -0.000093 -0.002635 0.490930 -0.000757 -0.000381 29 H 0.000251 0.000018 -0.000156 -0.000757 0.460901 -0.008527 30 H 0.006689 -0.000182 0.000011 -0.000381 -0.008527 0.458689 31 H -0.000444 0.003546 -0.000006 0.000000 0.000002 0.000014 32 H -0.000104 -0.000007 0.000000 0.000000 0.000000 -0.000104 31 32 1 C -0.031958 0.369825 2 C 0.001474 -0.027370 3 C -0.000086 0.002972 4 C 0.000001 0.000069 5 C 0.000000 0.000006 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000015 17 H 0.000001 0.002491 18 O -0.000029 0.002465 19 C 0.377067 -0.023536 20 C -0.039673 0.000747 21 C 0.003457 0.000134 22 C -0.000099 0.000006 23 C 0.000017 0.000000 24 C 0.000037 0.000001 25 C -0.000444 -0.000104 26 H 0.003546 -0.000007 27 H -0.000006 0.000000 28 H 0.000000 0.000000 29 H 0.000002 0.000000 30 H 0.000014 -0.000104 31 H 0.474271 -0.002859 32 H -0.002859 0.462441 Mulliken charges: 1 1 C -0.347575 2 C 0.573607 3 C -0.301559 4 C -0.140701 5 C 0.076623 6 C -0.228345 7 C -0.208028 8 C -0.184028 9 C -0.214822 10 C -0.179290 11 H 0.245889 12 H 0.197155 13 H 0.200937 14 H 0.196292 15 H 0.194960 16 H 0.185194 17 H 0.142868 18 O -0.613004 19 C -0.116806 20 C 0.094264 21 C -0.212866 22 C -0.215077 23 C -0.180389 24 C -0.213125 25 C -0.224314 26 H 0.192988 27 H 0.194217 28 H 0.196313 29 H 0.218976 30 H 0.241543 31 H 0.215267 32 H 0.212837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134738 2 C 0.573607 3 C -0.158691 4 C 0.044493 5 C 0.076623 6 C -0.033385 7 C -0.011737 8 C 0.016909 9 C -0.017666 10 C 0.066599 18 O -0.613004 19 C 0.098461 20 C 0.094264 21 C 0.028677 22 C 0.003899 23 C 0.015924 24 C -0.018908 25 C -0.031326 Electronic spatial extent (au): = 5244.4444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9981 Y= 0.3962 Z= -0.3244 Tot= 1.1218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.6660 YY= -91.1500 ZZ= -108.6040 XY= 4.1693 XZ= 4.2919 YZ= -0.5266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4740 YY= 5.9900 ZZ= -11.4640 XY= 4.1693 XZ= 4.2919 YZ= -0.5266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1882 YYY= -6.9456 ZZZ= -0.2288 XYY= 7.6432 XXY= 3.5052 XXZ= -6.4214 XZZ= -1.3696 YZZ= -0.6955 YYZ= -1.3433 XYZ= 1.9631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5044.5163 YYYY= -1643.4120 ZZZZ= -214.6653 XXXY= 66.6129 XXXZ= 170.4115 YYYX= 31.0230 YYYZ= -4.7782 ZZZX= 5.7552 ZZZY= -0.6726 XXYY= -1066.7647 XXZZ= -988.4324 YYZZ= -352.7123 XXYZ= -8.8878 YYXZ= -1.1425 ZZXY= 1.8374 N-N= 1.182808122537D+03 E-N=-4.063515039682D+03 KE= 7.285467021754D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.016121435 0.004192657 -0.077753998 2 6 0.026705131 -0.004429161 0.006682334 3 6 0.135190003 -0.000500454 0.021692595 4 6 0.087268692 0.001014084 -0.061662832 5 6 -0.028112217 0.004052575 0.017773113 6 6 0.064901117 0.036507035 0.022050841 7 6 0.022783742 0.032288266 0.054021447 8 6 -0.046761895 0.003659018 0.052648808 9 6 -0.055247269 -0.027594409 -0.008753746 10 6 -0.044096496 -0.045833345 -0.058201531 11 1 0.002469230 0.004264506 0.005114940 12 1 0.011376653 0.002775535 -0.005346605 13 1 0.008783180 -0.000437285 -0.008702975 14 1 0.001254982 -0.005962705 -0.010562049 15 1 -0.002682864 -0.006397536 -0.006125162 16 1 -0.002368238 -0.000334228 -0.001486316 17 1 0.025214298 0.000066154 0.018051311 18 8 -0.192836914 -0.008212570 0.055247173 19 6 0.084354315 -0.005110697 -0.039533453 20 6 -0.047086643 -0.001016056 0.017757036 21 6 0.058623566 0.056863948 0.081897507 22 6 -0.020428189 0.015629682 0.041394712 23 6 -0.085458211 0.004056687 0.027185337 24 6 -0.053420258 -0.024107480 -0.046327570 25 6 -0.003699245 -0.034933297 -0.083475784 26 1 -0.001532857 -0.000152085 0.001155614 27 1 0.008923673 -0.001155301 -0.002514970 28 1 -0.003402989 -0.006346657 -0.012491474 29 1 0.001985210 -0.006935640 -0.018166011 30 1 0.047331469 0.017054975 0.005052734 31 1 -0.003777153 -0.002083682 0.012750045 32 1 -0.012375259 -0.000882535 0.000628931 ------------------------------------------------------------------- Cartesian Forces: Max 0.192836914 RMS 0.040758462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186888370 RMS 0.038576018 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 --- 0.02407 0.02416 0.02443 0.02446 0.02468 Eigenvalues --- 0.02482 0.02499 0.02514 0.02521 0.02559 Eigenvalues --- 0.02623 0.02632 0.02692 0.02722 0.02724 Eigenvalues --- 0.02740 0.02755 0.02773 0.02773 0.02778 Eigenvalues --- 0.02801 0.02819 0.02845 0.02874 0.02912 Eigenvalues --- 0.02956 0.02994 0.03031 0.03084 0.15941 Eigenvalues --- 0.15971 0.15982 0.15996 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21996 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22002 Eigenvalues --- 0.22013 0.23390 0.23437 0.24997 0.24997 Eigenvalues --- 0.24998 0.25000 0.32047 0.32100 0.32878 Eigenvalues --- 0.32955 0.33040 0.33090 0.33425 0.33599 Eigenvalues --- 0.34019 0.34020 0.34206 0.34523 0.35113 Eigenvalues --- 0.42918 0.48275 0.48833 0.49746 0.49850 Eigenvalues --- 0.49982 0.50717 0.50932 0.51588 0.52063 Eigenvalues --- 0.53032 0.54354 0.55020 0.55226 0.56036 Eigenvalues --- 0.56771 0.57524 0.58900 0.60254 1.18820 RFO step: Lambda=-3.13771923D-01 EMin= 2.40691687D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.31276115 RMS(Int)= 0.00902002 Iteration 2 RMS(Cart)= 0.13698707 RMS(Int)= 0.00146687 Iteration 3 RMS(Cart)= 0.00363558 RMS(Int)= 0.00007810 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00007810 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59883 0.09244 0.00000 0.05090 0.05090 2.64973 R2 2.59148 0.02336 0.00000 0.01275 0.01275 2.60423 R3 2.09130 -0.01141 0.00000 -0.00795 -0.00795 2.08336 R4 2.56924 0.15063 0.00000 0.07994 0.07994 2.64918 R5 2.21928 0.18689 0.00000 0.05574 0.05574 2.27502 R6 2.60016 -0.01062 0.00000 -0.00586 -0.00586 2.59431 R7 2.05492 0.01454 0.00000 0.00979 0.00979 2.06471 R8 2.58937 0.08405 0.00000 0.04575 0.04575 2.63511 R9 2.08011 -0.00277 0.00000 -0.00191 -0.00191 2.07820 R10 2.56749 0.06010 0.00000 0.03175 0.03175 2.59924 R11 2.54907 0.07340 0.00000 0.03801 0.03801 2.58708 R12 2.54971 0.04691 0.00000 0.02416 0.02415 2.57386 R13 2.08311 -0.00616 0.00000 -0.00426 -0.00426 2.07885 R14 2.53288 0.06595 0.00000 0.03333 0.03333 2.56620 R15 2.08982 -0.01140 0.00000 -0.00793 -0.00793 2.08189 R16 2.53416 0.06665 0.00000 0.03386 0.03386 2.56802 R17 2.09266 -0.01234 0.00000 -0.00860 -0.00860 2.08406 R18 2.55258 0.04627 0.00000 0.02415 0.02416 2.57674 R19 2.08894 -0.01107 0.00000 -0.00769 -0.00769 2.08124 R20 2.06457 -0.00699 0.00000 -0.00475 -0.00475 2.05982 R21 2.57839 0.09867 0.00000 0.05297 0.05297 2.63136 R22 2.10758 -0.01318 0.00000 -0.00931 -0.00931 2.09828 R23 2.52257 0.08054 0.00000 0.04112 0.04126 2.56383 R24 2.54787 0.08712 0.00000 0.04451 0.04450 2.59237 R25 2.50711 0.08702 0.00000 0.04367 0.04381 2.55092 R26 1.94471 0.03817 0.00000 0.02301 0.02301 1.96772 R27 2.50048 0.10168 0.00000 0.04960 0.04960 2.55008 R28 2.10662 -0.01952 0.00000 -0.01377 -0.01377 2.09285 R29 2.53788 0.05990 0.00000 0.02969 0.02956 2.56744 R30 2.06984 -0.00211 0.00000 -0.00144 -0.00144 2.06840 R31 2.55898 0.04203 0.00000 0.02080 0.02066 2.57964 R32 2.07296 -0.00522 0.00000 -0.00358 -0.00358 2.06939 R33 2.07297 -0.00118 0.00000 -0.00081 -0.00081 2.07217 A1 2.19565 0.09355 0.00000 0.07850 0.07848 2.27414 A2 2.01884 -0.04181 0.00000 -0.03457 -0.03459 1.98425 A3 2.06869 -0.05176 0.00000 -0.04397 -0.04399 2.02469 A4 2.33903 -0.11927 0.00000 -0.09474 -0.09475 2.24428 A5 2.21845 -0.02039 0.00000 -0.01618 -0.01619 2.20227 A6 1.72549 0.13974 0.00000 0.11106 0.11105 1.83654 A7 2.26963 0.01470 0.00000 0.01234 0.01234 2.28197 A8 1.91191 0.02066 0.00000 0.02034 0.02034 1.93225 A9 2.09790 -0.03527 0.00000 -0.03258 -0.03258 2.06531 A10 2.45413 0.00042 0.00000 0.00035 0.00035 2.45448 A11 1.89177 -0.00074 0.00000 -0.00068 -0.00068 1.89109 A12 1.93699 0.00032 0.00000 0.00033 0.00033 1.93732 A13 2.08776 -0.02087 0.00000 -0.01662 -0.01662 2.07114 A14 2.22169 0.00571 0.00000 0.00450 0.00449 2.22618 A15 1.97368 0.01514 0.00000 0.01210 0.01210 1.98579 A16 2.16550 -0.00709 0.00000 -0.00610 -0.00611 2.15939 A17 2.10727 -0.00306 0.00000 -0.00318 -0.00317 2.10410 A18 2.00655 0.01027 0.00000 0.00945 0.00946 2.01601 A19 2.10213 -0.00179 0.00000 -0.00165 -0.00166 2.10047 A20 2.10494 -0.00327 0.00000 -0.00312 -0.00311 2.10182 A21 2.07590 0.00508 0.00000 0.00479 0.00479 2.08069 A22 2.05228 0.00611 0.00000 0.00527 0.00527 2.05755 A23 2.12071 -0.00397 0.00000 -0.00351 -0.00350 2.11721 A24 2.11017 -0.00213 0.00000 -0.00176 -0.00176 2.10841 A25 2.10263 0.00057 0.00000 0.00088 0.00089 2.10351 A26 2.05677 0.00658 0.00000 0.00605 0.00605 2.06281 A27 2.12378 -0.00715 0.00000 -0.00693 -0.00693 2.11684 A28 2.16850 -0.01294 0.00000 -0.01050 -0.01049 2.15801 A29 2.08359 0.00567 0.00000 0.00450 0.00449 2.08808 A30 2.02989 0.00727 0.00000 0.00601 0.00600 2.03590 A31 2.26958 0.09510 0.00000 0.07981 0.07981 2.34939 A32 1.98707 -0.04650 0.00000 -0.03892 -0.03892 1.94815 A33 2.02653 -0.04860 0.00000 -0.04090 -0.04090 1.98562 A34 2.16734 0.03821 0.00000 0.02989 0.02980 2.19715 A35 2.26177 -0.07364 0.00000 -0.05899 -0.05906 2.20271 A36 1.85401 0.03535 0.00000 0.02898 0.02910 1.88311 A37 2.39356 -0.06879 0.00000 -0.05470 -0.05447 2.33910 A38 2.15440 0.00320 0.00000 -0.00214 -0.00227 2.15214 A39 1.73516 0.06554 0.00000 0.05680 0.05667 1.79183 A40 1.96257 0.03025 0.00000 0.02821 0.02834 1.99091 A41 2.13245 -0.01534 0.00000 -0.01430 -0.01437 2.11808 A42 2.18798 -0.01492 0.00000 -0.01392 -0.01398 2.17400 A43 2.05482 0.00299 0.00000 0.00220 0.00208 2.05689 A44 2.04317 0.01325 0.00000 0.01284 0.01290 2.05607 A45 2.18517 -0.01626 0.00000 -0.01506 -0.01500 2.17017 A46 2.16111 -0.00927 0.00000 -0.01050 -0.01075 2.15035 A47 2.01977 0.01264 0.00000 0.01281 0.01294 2.03271 A48 2.10228 -0.00337 0.00000 -0.00231 -0.00219 2.10009 A49 2.13989 0.00942 0.00000 0.00576 0.00563 2.14552 A50 2.09011 -0.00319 0.00000 -0.00144 -0.00138 2.08873 A51 2.05309 -0.00619 0.00000 -0.00428 -0.00421 2.04888 D1 -3.12721 -0.00370 0.00000 -0.00479 -0.00477 -3.13198 D2 -0.01240 0.00410 0.00000 0.00532 0.00526 -0.00714 D3 0.01774 0.00640 0.00000 0.00859 0.00865 0.02639 D4 3.13255 0.01420 0.00000 0.01870 0.01869 -3.13195 D5 0.03414 0.01714 0.00000 0.02270 0.02267 0.05681 D6 -3.10756 0.02172 0.00000 0.02876 0.02874 -3.07882 D7 -3.11090 0.00680 0.00000 0.00899 0.00901 -3.10189 D8 0.03058 0.01139 0.00000 0.01506 0.01508 0.04567 D9 3.09890 0.00312 0.00000 0.00451 0.00457 3.10347 D10 0.05208 0.00389 0.00000 0.00501 0.00503 0.05711 D11 -0.02108 -0.00237 0.00000 -0.00301 -0.00303 -0.02411 D12 -3.06790 -0.00160 0.00000 -0.00251 -0.00257 -3.07047 D13 0.07520 0.00034 0.00000 0.00073 0.00074 0.07594 D14 -3.03630 0.00051 0.00000 0.00096 0.00097 -3.03533 D15 3.11342 0.00240 0.00000 0.00290 0.00289 3.11631 D16 0.00192 0.00257 0.00000 0.00313 0.00312 0.00504 D17 -2.72161 0.00078 0.00000 0.00104 0.00105 -2.72057 D18 0.43142 0.00280 0.00000 0.00371 0.00370 0.43511 D19 0.38940 0.00060 0.00000 0.00080 0.00080 0.39020 D20 -2.74076 0.00262 0.00000 0.00346 0.00345 -2.73731 D21 3.09786 0.00150 0.00000 0.00203 0.00202 3.09987 D22 0.05550 -0.00070 0.00000 -0.00075 -0.00075 0.05475 D23 -0.05363 -0.00027 0.00000 -0.00029 -0.00030 -0.05392 D24 -3.09598 -0.00247 0.00000 -0.00307 -0.00306 -3.09904 D25 -3.14107 -0.00160 0.00000 -0.00198 -0.00200 3.14012 D26 0.05522 -0.00186 0.00000 -0.00236 -0.00237 0.05284 D27 0.01133 0.00050 0.00000 0.00070 0.00070 0.01204 D28 -3.07557 0.00025 0.00000 0.00032 0.00032 -3.07524 D29 0.05404 -0.00046 0.00000 -0.00051 -0.00051 0.05352 D30 -3.06483 -0.00145 0.00000 -0.00181 -0.00181 -3.06664 D31 3.10155 0.00101 0.00000 0.00153 0.00152 3.10308 D32 -0.01731 0.00001 0.00000 0.00022 0.00023 -0.01708 D33 -0.00761 0.00016 0.00000 0.00035 0.00036 -0.00725 D34 3.14075 -0.00038 0.00000 -0.00042 -0.00042 3.14033 D35 3.11163 0.00104 0.00000 0.00153 0.00154 3.11317 D36 -0.02320 0.00049 0.00000 0.00076 0.00076 -0.02244 D37 -0.03244 -0.00022 0.00000 -0.00023 -0.00022 -0.03267 D38 3.11569 -0.00031 0.00000 -0.00038 -0.00039 3.11531 D39 3.10243 0.00032 0.00000 0.00053 0.00054 3.10297 D40 -0.03262 0.00023 0.00000 0.00038 0.00038 -0.03224 D41 0.03115 -0.00040 0.00000 -0.00052 -0.00052 0.03063 D42 3.11958 -0.00017 0.00000 -0.00017 -0.00018 3.11941 D43 -3.11724 -0.00025 0.00000 -0.00030 -0.00030 -3.11754 D44 -0.02881 -0.00002 0.00000 0.00004 0.00004 -0.02877 D45 0.41888 0.02293 0.00000 0.03023 0.03016 0.44904 D46 -2.73673 0.01407 0.00000 0.01862 0.01868 -2.71804 D47 -2.72260 0.01826 0.00000 0.02405 0.02399 -2.69861 D48 0.40498 0.00940 0.00000 0.01245 0.01251 0.41749 D49 -3.12164 -0.00412 0.00000 -0.00489 -0.00527 -3.12691 D50 0.03447 0.00033 0.00000 0.00060 0.00026 0.03474 D51 0.03120 0.00380 0.00000 0.00507 0.00510 0.03630 D52 -3.09587 0.00824 0.00000 0.01056 0.01063 -3.08524 D53 -3.13543 0.00160 0.00000 0.00256 0.00223 -3.13320 D54 -0.00920 0.00431 0.00000 0.00592 0.00568 -0.00352 D55 -0.00591 -0.00585 0.00000 -0.00730 -0.00740 -0.01331 D56 3.12032 -0.00314 0.00000 -0.00393 -0.00395 3.11637 D57 -0.03654 0.00026 0.00000 0.00019 0.00013 -0.03642 D58 3.12440 0.00088 0.00000 0.00081 0.00082 3.12522 D59 3.09277 -0.00361 0.00000 -0.00458 -0.00477 3.08800 D60 -0.02947 -0.00299 0.00000 -0.00396 -0.00408 -0.03355 D61 0.01424 -0.00213 0.00000 -0.00321 -0.00320 0.01104 D62 -3.11977 -0.00013 0.00000 -0.00052 -0.00048 -3.12025 D63 3.13575 -0.00276 0.00000 -0.00384 -0.00390 3.13185 D64 0.00174 -0.00076 0.00000 -0.00114 -0.00118 0.00056 D65 0.00262 0.00202 0.00000 0.00242 0.00243 0.00504 D66 -3.13121 0.00206 0.00000 0.00276 0.00269 -3.12852 D67 3.13595 0.00000 0.00000 -0.00037 -0.00034 3.13561 D68 0.00213 0.00004 0.00000 -0.00004 -0.00008 0.00205 D69 -0.00729 0.00277 0.00000 0.00385 0.00375 -0.00354 D70 -3.13384 0.00009 0.00000 0.00053 0.00036 -3.13348 D71 3.12618 0.00279 0.00000 0.00356 0.00354 3.12972 D72 -0.00036 0.00012 0.00000 0.00024 0.00015 -0.00022 Item Value Threshold Converged? Maximum Force 0.186888 0.000450 NO RMS Force 0.038576 0.000300 NO Maximum Displacement 1.830790 0.001800 NO RMS Displacement 0.445641 0.001200 NO Predicted change in Energy=-1.239115D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168600 0.007895 0.176034 2 6 0 -0.172609 0.000763 1.578188 3 6 0 0.920635 -0.012962 2.455636 4 6 0 0.969248 0.019259 3.827245 5 6 0 0.124314 0.006741 4.936478 6 6 0 0.577915 0.546275 6.117593 7 6 0 -0.175640 0.630715 7.249030 8 6 0 -1.430866 0.113324 7.277604 9 6 0 -1.901611 -0.475441 6.146912 10 6 0 -1.143134 -0.504895 5.014165 11 1 0 -1.573698 -1.011746 4.150548 12 1 0 -2.909343 -0.919065 6.172162 13 1 0 -2.054285 0.171828 8.185446 14 1 0 0.217830 1.136935 8.144930 15 1 0 1.567229 1.024431 6.170507 16 1 0 2.021812 0.103604 4.134521 17 1 0 1.861091 0.040256 1.902028 18 8 0 -1.146059 0.021651 2.286216 19 6 0 -1.216934 0.031426 -0.718170 20 6 0 -2.601966 0.112127 -0.599368 21 6 0 -3.280361 0.667169 0.436199 22 6 0 -4.590045 0.820458 0.725042 23 6 0 -5.422360 0.357100 -0.230754 24 6 0 -4.868509 -0.206384 -1.336019 25 6 0 -3.521060 -0.328328 -1.517609 26 1 0 -3.177585 -0.791985 -2.450054 27 1 0 -5.564285 -0.563198 -2.102674 28 1 0 -6.498979 0.469184 -0.068385 29 1 0 -4.920107 1.306460 1.663866 30 1 0 -2.812833 1.123049 1.247273 31 1 0 -0.860895 -0.034375 -1.767839 32 1 0 0.841621 -0.025039 -0.264192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402178 0.000000 3 C 2.526550 1.401886 0.000000 4 C 3.824418 2.522388 1.372849 0.000000 5 C 4.769448 3.371396 2.605589 1.394442 0.000000 6 C 6.012426 4.633257 3.720234 2.382558 1.375458 7 C 7.100368 5.705725 4.959110 3.659680 2.413962 8 C 7.213649 5.837742 5.366273 4.204090 2.812617 9 C 6.236051 4.908101 4.669527 3.723898 2.408738 10 C 4.961872 3.606043 3.323734 2.479047 1.369025 11 H 4.337134 3.099235 3.176790 2.762983 2.130316 12 H 6.657663 5.425900 5.413162 4.628451 3.403984 13 H 8.230029 6.872105 6.458717 5.306501 3.915270 14 H 8.057752 6.675735 5.846732 4.522856 3.402976 15 H 6.322986 5.016406 3.910823 2.618936 2.154187 16 H 4.525117 3.370593 2.011177 1.099737 2.062284 17 H 2.664536 2.059701 1.092598 2.121859 3.496485 18 O 2.325615 1.203887 2.073915 2.617117 2.939040 19 C 1.378099 2.522858 3.826776 5.043842 5.811592 20 C 2.556047 3.264341 4.664484 5.688330 6.171653 21 C 3.191454 3.377330 4.710527 5.475232 5.681592 22 C 4.528889 4.573127 5.835849 6.416488 6.373657 23 C 5.281042 5.564093 6.898348 7.578532 7.588717 24 C 4.941797 5.530550 6.923022 7.796770 8.019845 25 C 3.771002 4.572131 5.967812 6.989360 7.419991 26 H 4.073099 5.087737 6.439571 7.566957 8.130274 27 H 5.884902 6.552630 7.945762 8.842526 9.068332 28 H 6.351868 6.553898 7.851994 8.435212 8.314476 29 H 5.145554 4.924522 6.040036 6.404811 6.151864 30 H 3.063183 2.887873 4.085271 4.709432 4.845947 31 H 2.063904 3.416265 4.583889 5.887042 6.776444 32 H 1.102466 2.103258 2.721002 4.093668 5.250001 6 7 8 9 10 6 C 0.000000 7 C 1.362030 0.000000 8 C 2.359719 1.357977 0.000000 9 C 2.681942 2.327492 1.358937 0.000000 10 C 2.298810 2.687058 2.363925 1.363551 0.000000 11 H 3.305471 3.775293 3.326359 2.092993 1.090008 12 H 3.783011 3.321836 2.115119 1.101347 2.152206 13 H 3.368190 2.148665 1.102838 2.144269 3.368260 14 H 2.142110 1.101687 2.125613 3.329243 3.788076 15 H 1.100079 2.087059 3.323304 3.779288 3.319945 16 H 2.492664 3.847962 4.669052 4.447275 3.340797 17 H 4.435491 5.752160 6.303898 5.695867 4.359811 18 O 4.234002 5.093348 5.000348 3.965216 2.778302 19 C 7.086199 8.057277 7.999055 6.917735 5.757842 20 C 7.444306 8.231241 7.963552 6.807939 5.832722 21 C 6.868708 7.487008 7.108600 5.984877 5.186447 22 C 7.474128 7.879428 7.308660 6.188999 5.659887 23 C 8.737311 9.140574 8.506873 7.332354 6.823780 24 C 9.262093 9.819716 9.279769 8.054138 7.368334 25 C 8.709928 9.432155 9.050953 7.835123 6.953400 26 H 9.449831 10.252219 9.924614 8.696904 7.741833 27 H 10.321354 10.858973 10.272899 9.026548 8.378506 28 H 9.399719 9.672397 8.931739 7.788327 7.447564 29 H 7.116306 7.359392 6.716579 5.690712 5.363863 30 H 5.962370 6.574060 6.268514 5.233733 4.430301 31 H 8.036627 9.067295 9.064586 7.995055 6.804162 32 H 6.412732 7.610082 7.877946 6.987878 5.659555 11 12 13 14 15 11 H 0.000000 12 H 2.424760 0.000000 13 H 4.232283 2.444277 0.000000 14 H 4.876627 4.230622 2.468922 0.000000 15 H 4.253430 4.880254 4.231108 2.394135 0.000000 16 H 3.764565 5.432690 5.747105 4.517246 2.280309 17 H 4.237962 6.473900 7.404649 6.548040 4.390314 18 O 2.174056 4.369748 5.970624 6.117890 4.843058 19 C 4.991984 7.158517 8.944007 9.046283 7.496098 20 C 4.988198 6.856490 8.802072 9.244686 8.002854 21 C 4.419031 5.962807 7.861263 8.478358 7.517250 22 C 4.918272 5.960018 7.906227 8.847064 8.222329 23 C 5.990136 6.995797 9.067010 10.127781 9.501358 24 C 6.450333 7.792241 9.935854 10.842681 9.964013 25 C 6.032187 7.736650 9.826030 10.463792 9.318141 26 H 6.796227 8.627324 10.737999 11.291735 10.006333 27 H 7.431606 8.697602 10.895219 11.888511 11.037417 28 H 6.652138 7.331927 9.379203 10.631085 10.212530 29 H 4.770337 5.414875 7.213275 8.272323 7.904105 30 H 3.810749 5.332361 7.044037 7.534108 6.590363 31 H 6.040748 8.247571 10.026694 10.039850 8.368643 32 H 5.128088 7.503044 8.934284 8.511912 6.559973 16 17 18 19 20 16 H 0.000000 17 H 2.239166 0.000000 18 O 3.668562 3.031649 0.000000 19 C 5.834663 4.042247 3.005238 0.000000 20 C 6.617333 5.116740 3.233333 1.392458 0.000000 21 C 6.489085 5.382955 2.897326 2.448360 1.356720 22 C 7.473625 6.603875 3.864763 3.752773 2.491636 23 C 8.633398 7.595907 4.973370 4.246085 2.854910 24 C 8.803375 7.472168 5.198963 3.711103 2.404438 25 C 7.928213 6.387278 4.498022 2.465263 1.371824 26 H 8.437561 6.709807 5.217409 2.742550 2.138644 27 H 9.843581 8.458015 6.255008 4.601075 3.389886 28 H 9.507994 8.599842 5.864997 5.339836 3.949196 29 H 7.466005 6.902509 4.035033 4.584026 3.452888 30 H 5.722696 4.842180 2.251803 2.757082 2.115777 31 H 6.570151 4.569759 4.064458 1.110360 2.101932 32 H 4.556103 2.395015 3.233826 2.108775 3.462578 21 22 23 24 25 21 C 0.000000 22 C 1.349889 0.000000 23 C 2.264758 1.349442 0.000000 24 C 2.534969 2.319465 1.358630 0.000000 25 C 2.205973 2.737137 2.395986 1.365087 0.000000 26 H 3.235762 3.830960 3.359271 2.107896 1.096543 27 H 3.629875 3.295395 2.090736 1.095071 2.138278 28 H 3.263941 2.096891 1.094548 2.172953 3.406505 29 H 2.145839 1.107488 2.177872 3.360159 3.840787 30 H 1.041273 1.876904 3.095299 3.559016 3.201977 31 H 3.347203 4.566372 4.829373 4.034480 2.688030 32 H 4.237975 5.585378 6.275715 5.812682 4.549288 26 27 28 29 30 26 H 0.000000 27 H 2.422674 0.000000 28 H 4.277213 2.465319 0.000000 29 H 4.936010 4.254105 2.488888 0.000000 30 H 4.179789 4.651459 3.968145 2.155874 0.000000 31 H 2.531096 4.744855 5.910137 5.481937 3.773671 32 H 4.638989 6.686199 7.359824 6.219952 4.117969 31 32 31 H 0.000000 32 H 2.271475 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372583 2.312972 -0.009039 2 6 0 0.121948 1.680260 0.032073 3 6 0 -1.153184 2.262764 0.028800 4 6 0 -2.400421 1.689079 0.028020 5 6 0 -3.011362 0.437484 0.096799 6 6 0 -4.273467 0.289476 -0.429573 7 6 0 -4.945888 -0.894598 -0.460318 8 6 0 -4.404129 -2.006078 0.101118 9 6 0 -3.179069 -1.893938 0.678493 10 6 0 -2.508012 -0.707195 0.654097 11 1 0 -1.540061 -0.682524 1.154676 12 1 0 -2.746026 -2.786117 1.157508 13 1 0 -4.935169 -2.972531 0.086344 14 1 0 -5.925998 -0.966844 -0.958192 15 1 0 -4.768253 1.128675 -0.940559 16 1 0 -3.148535 2.487103 -0.085577 17 1 0 -1.081735 3.348486 -0.070566 18 8 0 -0.073042 0.492652 0.062279 19 6 0 2.642437 1.777664 -0.017536 20 6 0 3.158436 0.484675 -0.046944 21 6 0 2.535101 -0.609056 -0.552805 22 6 0 2.864914 -1.914174 -0.653260 23 6 0 4.095542 -2.208550 -0.184335 24 6 0 4.837169 -1.194343 0.332626 25 6 0 4.394393 0.095019 0.403036 26 1 0 5.075629 0.839671 0.831776 27 1 0 5.836845 -1.456231 0.694903 28 1 0 4.433805 -3.247130 -0.254813 29 1 0 2.171820 -2.650656 -1.104640 30 1 0 1.597768 -0.575004 -1.005017 31 1 0 3.420398 2.569429 0.010439 32 1 0 1.311899 3.413690 -0.022029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8634818 0.2027069 0.1681268 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1135.5466980202 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 3.21D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.005912 0.006247 -0.023779 Ang= 2.90 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) = -726.645449058 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.9993 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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1584299690 words. Actual scratch disk usage= 1571714730 words. GetIJB would need an additional 58593666 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1156563281D+00 E2= -0.3136717728D+00 alpha-beta T2 = 0.5990041217D+00 E2= -0.1690300512D+01 beta-beta T2 = 0.1156563281D+00 E2= -0.3136717728D+00 ANorm= 0.1352892005D+01 E2 = -0.2317644057D+01 EUMP2 = -0.72896309311509D+03 IDoAtm=11111111111111111111111111111111 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=3.42D-03 Max=6.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.08D-03 Max=3.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.53D-04 Max=1.48D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=6.89D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.99D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.24D-05 Max=1.78D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=4.73D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.17D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.61D-06 Max=3.46D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=1.57D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=3.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.32D-08 Max=2.12D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.84D-08 Max=5.24D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.59D-09 Max=3.12D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.39D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.43D-09 Max=3.27D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.31D-10 Max=8.04D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.47D-10 Max=3.05D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.06D-11 Max=1.36D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.01D-11 Max=6.63D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.009556380 0.003524393 -0.058112250 2 6 -0.002327477 -0.001472043 0.036102417 3 6 0.079943695 -0.000612854 -0.003018620 4 6 0.057310714 0.000913806 -0.051349293 5 6 -0.024835021 0.002751567 0.018581144 6 6 0.048405470 0.027021381 0.009019501 7 6 0.017134198 0.021354909 0.035792456 8 6 -0.026731720 0.002387532 0.037917356 9 6 -0.037361456 -0.017276856 0.001297595 10 6 -0.033150272 -0.032436883 -0.040702457 11 1 0.003160676 0.004301836 0.001375570 12 1 0.008586949 0.002343264 -0.005473189 13 1 0.006172666 -0.000472946 -0.007617395 14 1 0.000056467 -0.004956491 -0.008365562 15 1 -0.002929568 -0.005636183 -0.005012579 16 1 -0.003201172 -0.000295000 0.000226782 17 1 0.013842448 -0.000482396 0.013202766 18 8 -0.119634978 0.001357073 0.019238482 19 6 0.068021390 -0.005453224 -0.016641670 20 6 -0.045882516 -0.000579983 0.011011614 21 6 0.031661292 0.039641843 0.074682466 22 6 -0.018805622 0.006788040 0.012207324 23 6 -0.056934174 0.005982924 0.012212223 24 6 -0.031798359 -0.017551438 -0.036500757 25 6 0.016944126 -0.025799390 -0.056224282 26 1 -0.000648749 0.000276696 0.002018498 27 1 0.007691641 -0.000811133 -0.000352301 28 1 0.000952052 -0.005507648 -0.009826400 29 1 0.004605664 -0.006216221 -0.013474717 30 1 0.044052871 0.008699664 0.019453113 31 1 -0.004732038 -0.000742369 0.009251443 32 1 -0.009125576 -0.001041872 -0.000919275 ------------------------------------------------------------------- Cartesian Forces: Max 0.119634978 RMS 0.028036926 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 0.108073548 RMS 0.022565119 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= -1.02D-01 DEPred=-1.24D-01 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2266D-01 Trust test= 8.21D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry= 2 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry= 3 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry= 4 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry= 5 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry= 6 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry= 7 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry= 8 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry= 9 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.39733526 RMS(Int)= 0.02649802 Iteration 2 RMS(Cart)= 0.33927249 RMS(Int)= 0.01247641 Iteration 3 RMS(Cart)= 0.10650004 RMS(Int)= 0.00121698 Iteration 4 RMS(Cart)= 0.00358283 RMS(Int)= 0.00046064 Iteration 5 RMS(Cart)= 0.00000339 RMS(Int)= 0.00046064 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046064 ITry=10 IFail=0 DXMaxC= 3.50D+00 DCOld= 3.50D+00 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64973 0.05126 0.10180 0.00000 0.10180 2.75153 R2 2.60423 -0.01660 0.02549 0.00000 0.02549 2.62972 R3 2.08336 -0.00796 -0.01589 0.00000 -0.01589 2.06747 R4 2.64918 0.08041 0.15988 0.00000 0.15988 2.80906 R5 2.27502 0.10807 0.11148 0.00000 0.11148 2.38650 R6 2.59431 -0.01385 -0.01171 0.00000 -0.01171 2.58260 R7 2.06471 0.00520 0.01959 0.00000 0.01959 2.08430 R8 2.63511 0.05443 0.09149 0.00000 0.09149 2.72661 R9 2.07820 -0.00302 -0.00382 0.00000 -0.00382 2.07438 R10 2.59924 0.03850 0.06350 0.00000 0.06348 2.66272 R11 2.58708 0.04466 0.07603 0.00000 0.07606 2.66314 R12 2.57386 0.03157 0.04831 0.00000 0.04827 2.62213 R13 2.07885 -0.00533 -0.00852 0.00000 -0.00852 2.07032 R14 2.56620 0.04364 0.06666 0.00000 0.06662 2.63283 R15 2.08189 -0.00906 -0.01586 0.00000 -0.01586 2.06603 R16 2.56802 0.04421 0.06772 0.00000 0.06773 2.63575 R17 2.08406 -0.00978 -0.01720 0.00000 -0.01720 2.06686 R18 2.57674 0.03071 0.04831 0.00000 0.04836 2.62509 R19 2.08124 -0.00893 -0.01538 0.00000 -0.01538 2.06586 R20 2.05982 -0.00434 -0.00951 0.00000 -0.00951 2.05031 R21 2.63136 0.04949 0.10594 0.00000 0.10594 2.73731 R22 2.09828 -0.01022 -0.01861 0.00000 -0.01861 2.07966 R23 2.56383 0.04964 0.08252 0.00000 0.08329 2.64712 R24 2.59237 0.04973 0.08900 0.00000 0.08892 2.68129 R25 2.55092 0.05394 0.08762 0.00000 0.08837 2.63929 R26 1.96772 0.03874 0.04603 0.00000 0.04603 2.01375 R27 2.55008 0.06542 0.09920 0.00000 0.09922 2.64929 R28 2.09285 -0.01552 -0.02755 0.00000 -0.02755 2.06530 R29 2.56744 0.04227 0.05912 0.00000 0.05838 2.62582 R30 2.06840 -0.00296 -0.00288 0.00000 -0.00288 2.06552 R31 2.57964 0.02811 0.04132 0.00000 0.04058 2.62022 R32 2.06939 -0.00438 -0.00716 0.00000 -0.00716 2.06223 R33 2.07217 -0.00204 -0.00161 0.00000 -0.00161 2.07056 A1 2.27414 -0.00056 0.15696 0.00000 0.15686 2.43099 A2 1.98425 0.00493 -0.06918 0.00000 -0.06929 1.91496 A3 2.02469 -0.00438 -0.08799 0.00000 -0.08809 1.93660 A4 2.24428 -0.06507 -0.18950 0.00000 -0.18955 2.05474 A5 2.20227 -0.02980 -0.03238 0.00000 -0.03242 2.16984 A6 1.83654 0.09487 0.22211 0.00000 0.22206 2.05860 A7 2.28197 -0.00401 0.02469 0.00000 0.02469 2.30666 A8 1.93225 0.02098 0.04067 0.00000 0.04068 1.97293 A9 2.06531 -0.01693 -0.06516 0.00000 -0.06517 2.00014 A10 2.45448 -0.01336 0.00070 0.00000 0.00070 2.45518 A11 1.89109 0.00784 -0.00136 0.00000 -0.00136 1.88973 A12 1.93732 0.00552 0.00066 0.00000 0.00066 1.93797 A13 2.07114 -0.01139 -0.03325 0.00000 -0.03327 2.03787 A14 2.22618 -0.00378 0.00899 0.00000 0.00897 2.23515 A15 1.98579 0.01516 0.02421 0.00000 0.02423 2.01001 A16 2.15939 -0.00769 -0.01222 0.00000 -0.01228 2.14711 A17 2.10410 -0.00192 -0.00634 0.00000 -0.00632 2.09777 A18 2.01601 0.00974 0.01892 0.00000 0.01894 2.03495 A19 2.10047 -0.00172 -0.00332 0.00000 -0.00339 2.09709 A20 2.10182 -0.00241 -0.00622 0.00000 -0.00619 2.09563 A21 2.08069 0.00414 0.00959 0.00000 0.00962 2.09031 A22 2.05755 0.00506 0.01054 0.00000 0.01052 2.06807 A23 2.11721 -0.00326 -0.00701 0.00000 -0.00700 2.11021 A24 2.10841 -0.00179 -0.00352 0.00000 -0.00351 2.10490 A25 2.10351 0.00049 0.00177 0.00000 0.00183 2.10534 A26 2.06281 0.00540 0.01209 0.00000 0.01206 2.07488 A27 2.11684 -0.00589 -0.01386 0.00000 -0.01389 2.10296 A28 2.15801 -0.01128 -0.02098 0.00000 -0.02090 2.13711 A29 2.08808 0.00289 0.00898 0.00000 0.00895 2.09703 A30 2.03590 0.00842 0.01201 0.00000 0.01197 2.04787 A31 2.34939 -0.00308 0.15962 0.00000 0.15960 2.50899 A32 1.94815 0.00306 -0.07784 0.00000 -0.07786 1.87029 A33 1.98562 0.00001 -0.08180 0.00000 -0.08182 1.90380 A34 2.19715 -0.00664 0.05960 0.00000 0.05902 2.25617 A35 2.20271 -0.03284 -0.11812 0.00000 -0.11849 2.08422 A36 1.88311 0.03947 0.05820 0.00000 0.05887 1.94197 A37 2.33910 -0.05622 -0.10893 0.00000 -0.10750 2.23159 A38 2.15214 -0.00122 -0.00453 0.00000 -0.00527 2.14687 A39 1.79183 0.05743 0.11334 0.00000 0.11255 1.90438 A40 1.99091 0.02272 0.05668 0.00000 0.05742 2.04833 A41 2.11808 -0.01134 -0.02873 0.00000 -0.02910 2.08898 A42 2.17400 -0.01138 -0.02797 0.00000 -0.02835 2.14565 A43 2.05689 0.00476 0.00416 0.00000 0.00341 2.06031 A44 2.05607 0.00889 0.02580 0.00000 0.02617 2.08224 A45 2.17017 -0.01365 -0.03001 0.00000 -0.02964 2.14053 A46 2.15035 -0.00848 -0.02151 0.00000 -0.02298 2.12737 A47 2.03271 0.01084 0.02588 0.00000 0.02662 2.05934 A48 2.10009 -0.00235 -0.00438 0.00000 -0.00364 2.09645 A49 2.14552 -0.00225 0.01126 0.00000 0.01047 2.15599 A50 2.08873 0.00113 -0.00276 0.00000 -0.00238 2.08635 A51 2.04888 0.00113 -0.00843 0.00000 -0.00804 2.04084 D1 -3.13198 -0.00150 -0.00955 0.00000 -0.00918 -3.14116 D2 -0.00714 -0.00009 0.01052 0.00000 0.00994 0.00279 D3 0.02639 0.00019 0.01730 0.00000 0.01789 0.04428 D4 -3.13195 0.00161 0.03737 0.00000 0.03700 -3.09495 D5 0.05681 0.00078 0.04534 0.00000 0.04521 0.10202 D6 -3.07882 0.00179 0.05748 0.00000 0.05740 -3.02142 D7 -3.10189 -0.00087 0.01803 0.00000 0.01811 -3.08378 D8 0.04567 0.00014 0.03017 0.00000 0.03030 0.07597 D9 3.10347 0.00030 0.00915 0.00000 0.00975 3.11322 D10 0.05711 0.00037 0.01007 0.00000 0.01048 0.06759 D11 -0.02411 -0.00021 -0.00606 0.00000 -0.00648 -0.03059 D12 -3.07047 -0.00015 -0.00514 0.00000 -0.00575 -3.07622 D13 0.07594 -0.00069 0.00149 0.00000 0.00158 0.07752 D14 -3.03533 -0.00083 0.00194 0.00000 0.00204 -3.03329 D15 3.11631 0.00097 0.00577 0.00000 0.00568 3.12199 D16 0.00504 0.00083 0.00623 0.00000 0.00614 0.01118 D17 -2.72057 -0.00068 0.00210 0.00000 0.00214 -2.71842 D18 0.43511 0.00038 0.00740 0.00000 0.00735 0.44246 D19 0.39020 -0.00053 0.00161 0.00000 0.00166 0.39186 D20 -2.73731 0.00054 0.00691 0.00000 0.00686 -2.73044 D21 3.09987 0.00129 0.00404 0.00000 0.00397 3.10384 D22 0.05475 -0.00094 -0.00150 0.00000 -0.00151 0.05324 D23 -0.05392 0.00025 -0.00059 0.00000 -0.00061 -0.05453 D24 -3.09904 -0.00197 -0.00613 0.00000 -0.00609 -3.10513 D25 3.14012 -0.00107 -0.00399 0.00000 -0.00408 3.13604 D26 0.05284 -0.00194 -0.00475 0.00000 -0.00483 0.04801 D27 0.01204 0.00012 0.00141 0.00000 0.00144 0.01348 D28 -3.07524 -0.00074 0.00065 0.00000 0.00069 -3.07455 D29 0.05352 -0.00069 -0.00103 0.00000 -0.00105 0.05247 D30 -3.06664 -0.00158 -0.00362 0.00000 -0.00361 -3.07025 D31 3.10308 0.00090 0.00305 0.00000 0.00304 3.10612 D32 -0.01708 0.00001 0.00046 0.00000 0.00048 -0.01660 D33 -0.00725 -0.00001 0.00071 0.00000 0.00074 -0.00651 D34 3.14033 -0.00030 -0.00083 0.00000 -0.00082 3.13952 D35 3.11317 0.00080 0.00307 0.00000 0.00310 3.11626 D36 -0.02244 0.00050 0.00153 0.00000 0.00155 -0.02089 D37 -0.03267 0.00010 -0.00044 0.00000 -0.00043 -0.03309 D38 3.11531 0.00013 -0.00077 0.00000 -0.00078 3.11453 D39 3.10297 0.00038 0.00108 0.00000 0.00111 3.10408 D40 -0.03224 0.00042 0.00075 0.00000 0.00076 -0.03149 D41 0.03063 -0.00033 -0.00104 0.00000 -0.00105 0.02957 D42 3.11941 0.00038 -0.00035 0.00000 -0.00038 3.11903 D43 -3.11754 -0.00032 -0.00061 0.00000 -0.00060 -3.11815 D44 -0.02877 0.00039 0.00008 0.00000 0.00007 -0.02869 D45 0.44904 0.00089 0.06032 0.00000 0.05987 0.50890 D46 -2.71804 0.00033 0.03736 0.00000 0.03778 -2.68027 D47 -2.69861 -0.00013 0.04798 0.00000 0.04757 -2.65104 D48 0.41749 -0.00069 0.02503 0.00000 0.02548 0.44297 D49 -3.12691 -0.00162 -0.01054 0.00000 -0.01260 -3.13951 D50 0.03474 -0.00166 0.00053 0.00000 -0.00134 0.03339 D51 0.03630 -0.00035 0.01019 0.00000 0.01025 0.04655 D52 -3.08524 -0.00040 0.02126 0.00000 0.02152 -3.06373 D53 -3.13320 -0.00052 0.00446 0.00000 0.00253 -3.13068 D54 -0.00352 0.00060 0.01136 0.00000 0.00988 0.00636 D55 -0.01331 -0.00138 -0.01480 0.00000 -0.01530 -0.02861 D56 3.11637 -0.00025 -0.00790 0.00000 -0.00794 3.10843 D57 -0.03642 0.00125 0.00026 0.00000 -0.00002 -0.03643 D58 3.12522 0.00085 0.00163 0.00000 0.00176 3.12698 D59 3.08800 0.00105 -0.00953 0.00000 -0.01063 3.07737 D60 -0.03355 0.00065 -0.00816 0.00000 -0.00886 -0.04241 D61 0.01104 -0.00014 -0.00640 0.00000 -0.00631 0.00473 D62 -3.12025 -0.00023 -0.00097 0.00000 -0.00079 -3.12105 D63 3.13185 0.00029 -0.00779 0.00000 -0.00811 3.12374 D64 0.00056 0.00020 -0.00236 0.00000 -0.00259 -0.00204 D65 0.00504 0.00038 0.00485 0.00000 0.00485 0.00989 D66 -3.12852 -0.00006 0.00538 0.00000 0.00494 -3.12358 D67 3.13561 0.00064 -0.00069 0.00000 -0.00050 3.13511 D68 0.00205 0.00020 -0.00016 0.00000 -0.00041 0.00164 D69 -0.00354 0.00043 0.00751 0.00000 0.00692 0.00338 D70 -3.13348 -0.00067 0.00071 0.00000 -0.00029 -3.13377 D71 3.12972 0.00094 0.00709 0.00000 0.00696 3.13668 D72 -0.00022 -0.00016 0.00029 0.00000 -0.00026 -0.00047 Item Value Threshold Converged? Maximum Force 0.108074 0.000450 NO RMS Force 0.022565 0.000300 NO Maximum Displacement 3.495289 0.001800 NO RMS Displacement 0.827361 0.001200 NO Predicted change in Energy=-4.193311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677755 0.055969 0.586786 2 6 0 -0.669635 0.028694 2.042553 3 6 0 0.649590 -0.016762 2.726094 4 6 0 0.998422 -0.021241 4.047470 5 6 0 0.399804 -0.060762 5.359695 6 6 0 1.160310 0.470531 6.420255 7 6 0 0.693885 0.538403 7.725320 8 6 0 -0.554639 0.012564 8.050556 9 6 0 -1.315894 -0.569620 7.037164 10 6 0 -0.854634 -0.587597 5.726964 11 1 0 -1.480093 -1.073175 4.985217 12 1 0 -2.285325 -1.007096 7.289984 13 1 0 -0.933505 0.057664 9.075583 14 1 0 1.297832 1.020775 8.498534 15 1 0 2.133922 0.932420 6.222747 16 1 0 2.091697 0.050544 4.115083 17 1 0 1.500407 0.043708 2.026821 18 8 0 -1.708364 0.038650 2.760750 19 6 0 -1.591050 0.098538 -0.462311 20 6 0 -2.998007 0.227269 -0.781863 21 6 0 -4.008891 0.896879 -0.080457 22 6 0 -5.360764 1.000352 -0.415672 23 6 0 -5.774636 0.404165 -1.615139 24 6 0 -4.819407 -0.250789 -2.382834 25 6 0 -3.493142 -0.334347 -1.987118 26 1 0 -2.807405 -0.863385 -2.658252 27 1 0 -5.139139 -0.699726 -3.324709 28 1 0 -6.821928 0.482569 -1.918012 29 1 0 -6.040809 1.549010 0.240809 30 1 0 -3.828421 1.445778 0.814924 31 1 0 -1.020112 -0.024655 -1.395036 32 1 0 0.347614 -0.008096 0.210654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456046 0.000000 3 C 2.518685 1.486489 0.000000 4 C 3.846020 2.608563 1.366652 0.000000 5 C 4.894428 3.486421 2.645786 1.442858 0.000000 6 C 6.130229 4.765312 3.760999 2.428612 1.409053 7 C 7.285109 5.866245 5.030152 3.732630 2.457980 8 C 7.464912 6.009125 5.459022 4.293930 2.856059 9 C 6.511987 5.071664 4.770126 3.820347 2.452848 10 C 5.183329 3.740177 3.404961 2.564230 1.409275 11 H 4.611389 3.245031 3.279511 2.851135 2.167770 12 H 6.974758 5.587382 5.515757 4.718983 3.439692 13 H 8.492649 7.038038 6.544290 5.387067 3.949628 14 H 8.211550 6.821645 5.900657 4.581202 3.439256 15 H 6.359069 5.113773 3.915453 2.632615 2.176795 16 H 4.485395 3.452653 2.003370 1.097713 2.103318 17 H 2.611176 2.170151 1.102964 2.083082 3.511452 18 O 2.405946 1.262879 2.358860 2.997653 3.347951 19 C 1.391590 2.669874 3.898677 5.201714 6.155049 20 C 2.699280 3.665798 5.066585 6.273409 7.024729 21 C 3.499830 4.051117 5.514791 6.554076 7.067456 22 C 4.881327 5.384578 6.857811 7.835977 8.225873 23 C 5.563085 6.291321 7.764932 8.838576 9.326746 24 C 5.105489 6.073118 7.487713 8.674597 9.339327 25 C 3.834545 4.933786 6.283109 7.529172 8.318987 26 H 3.988846 5.240557 6.454361 7.756303 8.672824 27 H 5.981205 7.022433 8.401670 9.616601 10.320225 28 H 6.648825 7.330948 8.811393 9.848791 10.267115 29 H 5.577743 5.865761 7.306827 8.155190 8.383070 30 H 3.451132 3.673299 5.083717 5.991653 6.387683 31 H 2.012790 3.455821 4.446536 5.804771 6.902453 32 H 1.094057 2.095711 2.533516 3.891642 5.149575 6 7 8 9 10 6 C 0.000000 7 C 1.387571 0.000000 8 C 2.410117 1.393233 0.000000 9 C 2.755736 2.395932 1.394780 0.000000 10 C 2.379136 2.767529 2.418526 1.389140 0.000000 11 H 3.378475 3.851173 3.381065 2.119202 1.084976 12 H 3.848664 3.384343 2.147895 1.093206 2.160066 13 H 3.406653 2.168575 1.093734 2.166762 3.411134 14 H 2.154280 1.093295 2.156113 3.390652 3.860255 15 H 1.095569 2.118178 3.378665 3.849758 3.389354 16 H 2.521446 3.902012 4.742624 4.531538 3.418516 17 H 4.427201 5.776512 6.364713 5.780248 4.431233 18 O 4.669882 5.537826 5.414223 4.337251 3.149519 19 C 7.421460 8.511857 8.576155 7.534207 6.270583 20 C 8.319933 9.278957 9.166667 8.037520 6.900934 21 C 8.316350 9.120020 8.878471 7.750058 6.773415 22 C 9.462295 10.156177 9.785274 8.623837 7.781951 23 C 10.614398 11.362392 10.992151 9.782177 8.893621 24 C 10.666381 11.540970 11.274450 10.055477 9.033365 25 C 9.642944 10.612462 10.464705 9.286196 8.156772 26 H 9.997069 11.047290 10.978197 9.813868 8.614013 27 H 11.662628 12.556285 12.285018 11.045477 10.015106 28 H 11.543093 12.226383 11.784404 10.564975 9.757024 29 H 9.550120 10.119058 9.667000 8.544230 7.845980 30 H 7.566920 8.308318 8.070076 7.006489 6.091482 31 H 8.128852 9.297081 9.457127 8.454968 7.146130 32 H 6.280820 7.542464 7.891676 7.048674 5.675464 11 12 13 14 15 11 H 0.000000 12 H 2.442277 0.000000 13 H 4.278861 2.479818 0.000000 14 H 4.944177 4.290905 2.497886 0.000000 15 H 4.314510 4.942718 4.279367 2.426120 0.000000 16 H 3.844159 5.509711 5.810203 4.559190 2.285112 17 H 4.345448 6.567864 7.457156 6.548188 4.335545 18 O 2.497302 4.684061 6.362224 6.551637 5.248563 19 C 5.573219 7.861457 9.560620 9.460068 7.698102 20 C 6.103640 8.196724 10.072745 10.257176 8.711975 21 C 5.994747 7.805075 9.695120 10.088397 8.801466 22 C 6.966256 8.536118 10.515380 11.126562 10.012170 23 C 8.011887 9.667893 11.740875 12.356633 11.147054 24 C 8.131144 10.027810 12.103334 12.547575 11.126760 25 C 7.294634 9.379554 11.361724 11.607699 10.033466 26 H 7.760695 9.962962 11.918168 12.036482 10.320552 27 H 9.087516 10.995928 13.115954 13.571433 12.112607 28 H 8.866235 10.372418 12.478510 13.218344 12.111218 29 H 7.084164 8.386191 10.313191 11.060050 10.148399 30 H 5.408429 7.093950 8.862612 9.246456 8.065831 31 H 6.482176 8.831507 10.471301 10.215112 8.300274 32 H 5.222198 7.618876 8.957263 8.405381 6.341981 16 17 18 19 20 16 H 0.000000 17 H 2.170371 0.000000 18 O 4.034206 3.291639 0.000000 19 C 5.875156 3.969369 3.225751 0.000000 20 C 7.065154 5.306424 3.774767 1.448521 0.000000 21 C 7.452249 5.959940 3.755188 2.574707 1.400798 22 C 8.773201 7.345517 4.935033 3.876363 2.512842 23 C 9.738567 8.143713 5.984695 4.350266 2.904360 24 C 9.490894 7.711798 6.018207 3.772629 2.471668 25 C 8.281028 6.417957 5.085942 2.475961 1.418876 26 H 8.409193 6.428839 5.602423 2.688303 2.178690 27 H 10.401846 8.560090 7.024829 4.628120 3.451063 28 H 10.772075 9.220389 6.945244 5.443220 3.997298 29 H 9.131979 7.894663 5.234631 4.732716 3.471527 30 H 6.919936 5.641888 3.203262 2.907269 2.173495 31 H 6.328540 4.250505 4.212867 1.100510 2.086028 32 H 4.276660 2.151761 3.276006 2.054914 3.497666 21 22 23 24 25 21 C 0.000000 22 C 1.396652 0.000000 23 C 2.390789 1.401945 0.000000 24 C 2.697223 2.393355 1.389526 0.000000 25 C 2.327503 2.781883 2.426722 1.386561 0.000000 26 H 3.344716 3.875865 3.391051 2.121151 1.095691 27 H 3.788374 3.376667 2.131915 1.091285 2.152198 28 H 3.385475 2.158733 1.093024 2.182651 3.428257 29 H 2.158049 1.092910 2.196829 3.408019 3.873150 30 H 1.065630 2.015154 3.282974 3.753138 3.336569 31 H 3.392659 4.566295 4.778894 3.932114 2.561708 32 H 4.459020 5.830509 6.401986 5.786466 4.437122 26 27 28 29 30 26 H 0.000000 27 H 2.430624 0.000000 28 H 4.298366 2.491665 0.000000 29 H 4.967807 4.310770 2.531393 0.000000 30 H 4.293910 4.843318 4.166269 2.287996 0.000000 31 H 2.343843 4.598450 5.847380 5.509973 3.864284 32 H 4.349286 6.563659 7.494953 6.575518 4.462977 31 32 31 H 0.000000 32 H 2.109311 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182548 1.782470 -0.023306 2 6 0 -0.094728 1.084629 0.017332 3 6 0 -1.333041 1.906529 -0.009322 4 6 0 -2.657578 1.569890 -0.013009 5 6 0 -3.515370 0.413017 0.074610 6 6 0 -4.800498 0.531769 -0.490876 7 6 0 -5.713927 -0.512377 -0.518395 8 6 0 -5.403625 -1.729756 0.083933 9 6 0 -4.160420 -1.869168 0.700712 10 6 0 -3.238969 -0.829864 0.678685 11 1 0 -2.297131 -0.988094 1.193541 12 1 0 -3.920332 -2.812900 1.197528 13 1 0 -6.115148 -2.560316 0.071258 14 1 0 -6.672911 -0.388005 -1.028470 15 1 0 -5.090469 1.450923 -1.011782 16 1 0 -3.245399 2.486905 -0.149115 17 1 0 -1.133026 2.984802 -0.127016 18 8 0 -0.218711 -0.170775 0.076099 19 6 0 2.543551 1.492314 -0.021430 20 6 0 3.507887 0.412504 -0.069202 21 6 0 3.398648 -0.847850 -0.670708 22 6 0 4.349445 -1.870565 -0.696697 23 6 0 5.586584 -1.615785 -0.088401 24 6 0 5.781071 -0.372652 0.501156 25 6 0 4.790206 0.597230 0.509369 26 1 0 5.033550 1.551230 0.990207 27 1 0 6.750373 -0.169089 0.959324 28 1 0 6.360883 -2.387024 -0.107194 29 1 0 4.116556 -2.813599 -1.197597 30 1 0 2.539587 -1.156024 -1.220806 31 1 0 3.079623 2.450091 0.058639 32 1 0 1.012830 2.863283 -0.024001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1298167 0.1404149 0.1277459 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1067.4552879028 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.34D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.008335 0.009589 -0.017008 Ang= 2.43 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) = -726.695319230 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0024 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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1431976010 words. Actual scratch disk usage= 1417692234 words. GetIJB would need an additional 58458920 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1182745114D+00 E2= -0.3125597601D+00 alpha-beta T2 = 0.6189433435D+00 E2= -0.1701782157D+01 beta-beta T2 = 0.1182745114D+00 E2= -0.3125597601D+00 ANorm= 0.1362164589D+01 E2 = -0.2326901677D+01 EUMP2 = -0.72902222090714D+03 IDoAtm=11111111111111111111111111111111 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=3.55D-03 Max=9.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.15D-03 Max=3.40D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.99D-04 Max=1.77D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.59D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.13D-05 Max=2.62D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.98D-05 Max=2.27D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-05 Max=6.35D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.51D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.99D-06 Max=4.95D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.44D-07 Max=2.94D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.57D-07 Max=7.08D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.48D-08 Max=2.15D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.34D-08 Max=8.10D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.56D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.37D-09 Max=6.87D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.23D-10 Max=1.44D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.51D-10 Max=4.02D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=4.70D-11 Max=7.61D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000788339 0.002559396 -0.028811321 2 6 -0.037346634 0.000989920 0.049482472 3 6 0.003476969 0.001277177 -0.015791336 4 6 0.020119336 0.000340189 -0.021835590 5 6 -0.016129047 0.001222573 0.020506282 6 6 0.013560253 0.010776658 -0.002827624 7 6 -0.001147290 0.002450983 0.007644287 8 6 -0.001923869 0.000217532 0.004016081 9 6 -0.002212047 0.000019402 0.006994944 10 6 -0.007151748 -0.009194660 -0.013911346 11 1 0.000945901 0.003287883 -0.004529722 12 1 0.003060227 0.001214152 -0.004086321 13 1 0.001982417 -0.000425475 -0.003902977 14 1 -0.000566605 -0.002814339 -0.003557468 15 1 -0.002647557 -0.004160787 -0.003146097 16 1 -0.002703167 -0.000481190 0.004146360 17 1 -0.004185869 -0.001010017 0.007829127 18 8 0.009986018 -0.000188385 -0.019824566 19 6 0.035023711 -0.002677377 0.004277065 20 6 -0.037946614 -0.002945940 -0.004296636 21 6 -0.006636075 0.015505684 0.027984562 22 6 0.007685030 -0.012095848 -0.020117181 23 6 -0.009745721 0.009336508 0.013154173 24 6 -0.008802689 -0.003125314 -0.008485012 25 6 0.021057034 -0.007315704 -0.007103143 26 1 -0.000274875 0.001394206 0.003752152 27 1 0.004256966 -0.000347158 0.001587638 28 1 0.004314350 -0.003054889 -0.002686252 29 1 0.002917939 -0.002475354 -0.004070053 30 1 0.019867543 0.002474995 0.017870797 31 1 -0.004584681 0.001075253 0.001973792 32 1 -0.003460867 -0.001830075 -0.002237089 ------------------------------------------------------------------- Cartesian Forces: Max 0.049482472 RMS 0.012224136 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 0.045085546 RMS 0.009977926 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02406 0.02417 0.02446 0.02446 0.02475 Eigenvalues --- 0.02485 0.02513 0.02516 0.02527 0.02573 Eigenvalues --- 0.02624 0.02637 0.02691 0.02721 0.02730 Eigenvalues --- 0.02749 0.02755 0.02774 0.02776 0.02788 Eigenvalues --- 0.02802 0.02820 0.02846 0.02874 0.02907 Eigenvalues --- 0.02963 0.02999 0.03037 0.03084 0.15906 Eigenvalues --- 0.15954 0.15982 0.15991 0.15995 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.20827 0.21992 Eigenvalues --- 0.21995 0.22000 0.22002 0.22002 0.22010 Eigenvalues --- 0.22802 0.23267 0.23453 0.24705 0.24983 Eigenvalues --- 0.24997 0.28730 0.32049 0.32129 0.32876 Eigenvalues --- 0.32960 0.33038 0.33088 0.33421 0.33598 Eigenvalues --- 0.34015 0.34022 0.34204 0.34536 0.35213 Eigenvalues --- 0.42879 0.48790 0.48802 0.49737 0.49875 Eigenvalues --- 0.50015 0.50668 0.51024 0.51651 0.51799 Eigenvalues --- 0.53200 0.54352 0.55053 0.55282 0.56302 Eigenvalues --- 0.56795 0.57667 0.59177 0.60525 1.16904 RFO step: Lambda=-5.23928001D-02 EMin= 2.40649828D-02 Quartic linear search produced a step of -0.06449. Iteration 1 RMS(Cart)= 0.37577144 RMS(Int)= 0.01783829 Iteration 2 RMS(Cart)= 0.26666394 RMS(Int)= 0.00498081 Iteration 3 RMS(Cart)= 0.01029488 RMS(Int)= 0.00017224 Iteration 4 RMS(Cart)= 0.00002003 RMS(Int)= 0.00017196 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75153 0.00701 -0.00656 0.02153 0.01497 2.76650 R2 2.62972 -0.03591 -0.00164 -0.06103 -0.06267 2.56705 R3 2.06747 -0.00237 0.00102 -0.00759 -0.00657 2.06090 R4 2.80906 -0.00643 -0.01031 0.00448 -0.00584 2.80322 R5 2.38650 -0.01949 -0.00719 -0.00397 -0.01116 2.37533 R6 2.58260 -0.01269 0.00076 -0.02360 -0.02284 2.55975 R7 2.08430 -0.00825 -0.00126 -0.01772 -0.01898 2.06532 R8 2.72661 0.00791 -0.00590 0.02275 0.01685 2.74346 R9 2.07438 -0.00247 0.00025 -0.00656 -0.00631 2.06807 R10 2.66272 0.00112 -0.00409 0.00834 0.00431 2.66704 R11 2.66314 -0.00206 -0.00491 0.00420 -0.00065 2.66249 R12 2.62213 0.00412 -0.00311 0.01171 0.00861 2.63074 R13 2.07032 -0.00354 0.00055 -0.00970 -0.00915 2.06118 R14 2.63283 0.00467 -0.00430 0.01426 0.00991 2.64274 R15 2.06603 -0.00407 0.00102 -0.01192 -0.01090 2.05513 R16 2.63575 0.00492 -0.00437 0.01461 0.01019 2.64594 R17 2.06686 -0.00436 0.00111 -0.01284 -0.01173 2.05512 R18 2.62509 0.00275 -0.00312 0.00922 0.00609 2.63118 R19 2.06586 -0.00414 0.00099 -0.01205 -0.01106 2.05480 R20 2.05031 0.00108 0.00061 0.00156 0.00217 2.05248 R21 2.73731 -0.00090 -0.00683 0.00798 0.00115 2.73846 R22 2.07966 -0.00417 0.00120 -0.01275 -0.01155 2.06812 R23 2.64712 0.00015 -0.00537 0.00847 0.00343 2.65055 R24 2.68129 -0.00470 -0.00573 0.00150 -0.00409 2.67720 R25 2.63929 0.00067 -0.00570 0.00961 0.00410 2.64339 R26 2.01375 0.01966 -0.00297 0.04491 0.04194 2.05569 R27 2.64929 0.00162 -0.00640 0.01239 0.00584 2.65514 R28 2.06530 -0.00550 0.00178 -0.01723 -0.01545 2.04985 R29 2.62582 0.00782 -0.00377 0.01842 0.01432 2.64014 R30 2.06552 -0.00361 0.00019 -0.00913 -0.00894 2.05658 R31 2.62022 0.00258 -0.00262 0.00869 0.00589 2.62611 R32 2.06223 -0.00247 0.00046 -0.00682 -0.00636 2.05587 R33 2.07056 -0.00314 0.00010 -0.00787 -0.00777 2.06279 A1 2.43099 -0.04022 -0.01012 -0.13542 -0.14553 2.28547 A2 1.91496 0.02351 0.00447 0.08422 0.08870 2.00365 A3 1.93660 0.01669 0.00568 0.05123 0.05692 1.99352 A4 2.05474 -0.00819 0.01222 -0.04328 -0.03105 2.02368 A5 2.16984 -0.00858 0.00209 -0.03357 -0.03148 2.13836 A6 2.05860 0.01677 -0.01432 0.07685 0.06253 2.12114 A7 2.30666 -0.02208 -0.00159 -0.07612 -0.07772 2.22894 A8 1.97293 0.01471 -0.00262 0.06081 0.05818 2.03111 A9 2.00014 0.00739 0.00420 0.01624 0.02044 2.02058 A10 2.45518 -0.03201 -0.00005 -0.11305 -0.11310 2.34209 A11 1.88973 0.02052 0.00009 0.07683 0.07691 1.96664 A12 1.93797 0.01149 -0.00004 0.03634 0.03629 1.97427 A13 2.03787 0.00292 0.00215 0.00583 0.00791 2.04578 A14 2.23515 -0.01614 -0.00058 -0.05063 -0.05127 2.18388 A15 2.01001 0.01322 -0.00156 0.04482 0.04339 2.05341 A16 2.14711 -0.00761 0.00079 -0.02689 -0.02609 2.12102 A17 2.09777 -0.00048 0.00041 -0.00678 -0.00650 2.09127 A18 2.03495 0.00822 -0.00122 0.03540 0.03409 2.06904 A19 2.09709 -0.00112 0.00022 -0.00267 -0.00250 2.09459 A20 2.09563 -0.00094 0.00040 -0.00630 -0.00590 2.08974 A21 2.09031 0.00207 -0.00062 0.00911 0.00850 2.09881 A22 2.06807 0.00298 -0.00068 0.01306 0.01228 2.08034 A23 2.11021 -0.00184 0.00045 -0.00830 -0.00780 2.10241 A24 2.10490 -0.00114 0.00023 -0.00476 -0.00448 2.10042 A25 2.10534 0.00039 -0.00012 0.00212 0.00194 2.10728 A26 2.07488 0.00310 -0.00078 0.01526 0.01451 2.08939 A27 2.10296 -0.00349 0.00090 -0.01739 -0.01646 2.08650 A28 2.13711 -0.00782 0.00135 -0.02978 -0.02842 2.10869 A29 2.09703 -0.00062 -0.00058 -0.00567 -0.00632 2.09071 A30 2.04787 0.00850 -0.00077 0.03623 0.03540 2.08326 A31 2.50899 -0.04509 -0.01029 -0.15270 -0.16300 2.34600 A32 1.87029 0.02561 0.00502 0.09034 0.09537 1.96566 A33 1.90380 0.01948 0.00528 0.06239 0.06767 1.97147 A34 2.25617 -0.02297 -0.00381 -0.07224 -0.07632 2.17985 A35 2.08422 -0.00494 0.00764 -0.02589 -0.01852 2.06570 A36 1.94197 0.02794 -0.00380 0.09853 0.09524 2.03721 A37 2.23159 -0.02712 0.00693 -0.10599 -0.09856 2.13303 A38 2.14687 -0.00439 0.00034 -0.03533 -0.03526 2.11161 A39 1.90438 0.03152 -0.00726 0.14156 0.13404 2.03842 A40 2.04833 0.01116 -0.00370 0.04643 0.04273 2.09106 A41 2.08898 -0.00476 0.00188 -0.01953 -0.01767 2.07131 A42 2.14565 -0.00638 0.00183 -0.02672 -0.02492 2.12074 A43 2.06031 0.00407 -0.00022 0.01620 0.01547 2.07578 A44 2.08224 0.00281 -0.00169 0.01690 0.01547 2.09770 A45 2.14053 -0.00687 0.00191 -0.03302 -0.03086 2.10967 A46 2.12737 -0.00589 0.00148 -0.02149 -0.02054 2.10684 A47 2.05934 0.00689 -0.00172 0.03022 0.02877 2.08810 A48 2.09645 -0.00099 0.00024 -0.00873 -0.00823 2.08822 A49 2.15599 -0.01011 -0.00068 -0.03319 -0.03390 2.12209 A50 2.08635 0.00257 0.00015 0.00565 0.00582 2.09217 A51 2.04084 0.00755 0.00052 0.02756 0.02809 2.06893 D1 -3.14116 -0.00042 0.00059 -0.00509 -0.00454 3.13748 D2 0.00279 -0.00035 -0.00064 -0.00456 -0.00517 -0.00238 D3 0.04428 -0.00062 -0.00115 -0.00922 -0.01040 0.03388 D4 -3.09495 -0.00055 -0.00239 -0.00869 -0.01103 -3.10598 D5 0.10202 -0.00296 -0.00292 -0.03859 -0.04151 0.06051 D6 -3.02142 -0.00333 -0.00370 -0.04353 -0.04724 -3.06866 D7 -3.08378 -0.00267 -0.00117 -0.03396 -0.03512 -3.11890 D8 0.07597 -0.00304 -0.00195 -0.03890 -0.04085 0.03511 D9 3.11322 -0.00021 -0.00063 -0.00159 -0.00223 3.11098 D10 0.06759 -0.00128 -0.00068 -0.01688 -0.01762 0.04997 D11 -0.03059 -0.00031 0.00042 -0.00222 -0.00174 -0.03233 D12 -3.07622 -0.00138 0.00037 -0.01752 -0.01713 -3.09335 D13 0.07752 -0.00232 -0.00010 -0.02849 -0.02856 0.04897 D14 -3.03329 -0.00288 -0.00013 -0.03615 -0.03627 -3.06956 D15 3.12199 -0.00096 -0.00037 -0.01121 -0.01159 3.11040 D16 0.01118 -0.00151 -0.00040 -0.01888 -0.01930 -0.00813 D17 -2.71842 -0.00256 -0.00014 -0.03217 -0.03230 -2.75073 D18 0.44246 -0.00286 -0.00047 -0.03461 -0.03508 0.40739 D19 0.39186 -0.00192 -0.00011 -0.02401 -0.02413 0.36773 D20 -2.73044 -0.00222 -0.00044 -0.02646 -0.02690 -2.75735 D21 3.10384 0.00101 -0.00026 0.01131 0.01099 3.11483 D22 0.05324 -0.00117 0.00010 -0.01395 -0.01366 0.03958 D23 -0.05453 0.00096 0.00004 0.01242 0.01251 -0.04202 D24 -3.10513 -0.00123 0.00039 -0.01284 -0.01214 -3.11727 D25 3.13604 -0.00016 0.00026 -0.00284 -0.00259 3.13345 D26 0.04801 -0.00178 0.00031 -0.02167 -0.02122 0.02679 D27 0.01348 -0.00037 -0.00009 -0.00491 -0.00504 0.00844 D28 -3.07455 -0.00198 -0.00004 -0.02374 -0.02367 -3.09822 D29 0.05247 -0.00095 0.00007 -0.01083 -0.01069 0.04178 D30 -3.07025 -0.00168 0.00023 -0.01974 -0.01943 -3.08968 D31 3.10612 0.00077 -0.00020 0.01167 0.01173 3.11785 D32 -0.01660 0.00004 -0.00003 0.00276 0.00299 -0.01361 D33 -0.00651 -0.00021 -0.00005 -0.00064 -0.00054 -0.00705 D34 3.13952 -0.00018 0.00005 -0.00129 -0.00116 3.13836 D35 3.11626 0.00048 -0.00020 0.00808 0.00808 3.12435 D36 -0.02089 0.00051 -0.00010 0.00743 0.00747 -0.01342 D37 -0.03309 0.00053 0.00003 0.00689 0.00697 -0.02612 D38 3.11453 0.00068 0.00005 0.00776 0.00783 3.12236 D39 3.10408 0.00050 -0.00007 0.00752 0.00758 3.11165 D40 -0.03149 0.00064 -0.00005 0.00840 0.00843 -0.02305 D41 0.02957 -0.00025 0.00007 -0.00422 -0.00426 0.02531 D42 3.11903 0.00107 0.00002 0.01296 0.01309 3.13212 D43 -3.11815 -0.00038 0.00004 -0.00499 -0.00501 -3.12315 D44 -0.02869 0.00094 0.00000 0.01219 0.01234 -0.01635 D45 0.50890 -0.00400 -0.00386 -0.04918 -0.05279 0.45612 D46 -2.68027 -0.00248 -0.00244 -0.03483 -0.03751 -2.71778 D47 -2.65104 -0.00360 -0.00307 -0.04407 -0.04689 -2.69793 D48 0.44297 -0.00209 -0.00164 -0.02972 -0.03161 0.41136 D49 -3.13951 -0.00038 0.00081 -0.00394 -0.00299 3.14068 D50 0.03339 -0.00139 0.00009 -0.01675 -0.01645 0.01695 D51 0.04655 -0.00118 -0.00066 -0.01500 -0.01564 0.03092 D52 -3.06373 -0.00220 -0.00139 -0.02781 -0.02909 -3.09282 D53 -3.13068 -0.00002 -0.00016 -0.00299 -0.00316 -3.13384 D54 0.00636 0.00033 -0.00064 0.00111 0.00031 0.00667 D55 -0.02861 0.00006 0.00099 0.00508 0.00670 -0.02191 D56 3.10843 0.00041 0.00051 0.00918 0.01016 3.11860 D57 -0.03643 0.00142 0.00000 0.01436 0.01403 -0.02241 D58 3.12698 0.00072 -0.00011 0.00556 0.00494 3.13191 D59 3.07737 0.00194 0.00069 0.02372 0.02467 3.10204 D60 -0.04241 0.00124 0.00057 0.01493 0.01558 -0.02683 D61 0.00473 0.00006 0.00041 -0.00126 -0.00119 0.00354 D62 -3.12105 -0.00049 0.00005 -0.00725 -0.00753 -3.12857 D63 3.12374 0.00082 0.00052 0.00798 0.00829 3.13203 D64 -0.00204 0.00027 0.00017 0.00200 0.00196 -0.00008 D65 0.00989 -0.00032 -0.00031 -0.00430 -0.00479 0.00510 D66 -3.12358 -0.00046 -0.00032 -0.00514 -0.00539 -3.12896 D67 3.13511 0.00034 0.00003 0.00240 0.00204 3.13715 D68 0.00164 0.00020 0.00003 0.00156 0.00144 0.00308 D69 0.00338 0.00003 -0.00045 0.00140 0.00111 0.00449 D70 -3.13377 -0.00030 0.00002 -0.00256 -0.00226 -3.13603 D71 3.13668 0.00021 -0.00045 0.00242 0.00188 3.13855 D72 -0.00047 -0.00012 0.00002 -0.00153 -0.00149 -0.00197 Item Value Threshold Converged? Maximum Force 0.045086 0.000450 NO RMS Force 0.009978 0.000300 NO Maximum Displacement 2.455445 0.001800 NO RMS Displacement 0.638212 0.001200 NO Predicted change in Energy=-3.166477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313433 0.035305 0.351041 2 6 0 -0.381294 0.025021 1.813398 3 6 0 0.920368 -0.022412 2.523261 4 6 0 1.135830 -0.007828 3.860499 5 6 0 0.269113 0.002857 5.025118 6 6 0 0.813808 0.494881 6.230558 7 6 0 0.053200 0.575063 7.393769 8 6 0 -1.267928 0.116431 7.398645 9 6 0 -1.811604 -0.412543 6.221752 10 6 0 -1.062784 -0.456033 5.048701 11 1 0 -1.503660 -0.879272 4.150832 12 1 0 -2.832041 -0.788103 6.220753 13 1 0 -1.867728 0.172807 8.304057 14 1 0 0.487657 1.003884 8.293811 15 1 0 1.834080 0.880177 6.247326 16 1 0 2.199531 0.020207 4.116252 17 1 0 1.815942 0.003364 1.897354 18 8 0 -1.470891 0.052501 2.439500 19 6 0 -1.296700 0.070317 -0.585592 20 6 0 -2.741371 0.172523 -0.536077 21 6 0 -3.468432 0.768395 0.504904 22 6 0 -4.865519 0.837203 0.494464 23 6 0 -5.582085 0.321391 -0.598515 24 6 0 -4.876837 -0.257088 -1.656761 25 6 0 -3.489266 -0.328689 -1.629931 26 1 0 -2.973992 -0.783277 -2.478100 27 1 0 -5.419449 -0.649430 -2.514204 28 1 0 -6.668471 0.382552 -0.618647 29 1 0 -5.370037 1.303038 1.334171 30 1 0 -2.961776 1.216357 1.356955 31 1 0 -0.908871 -0.005569 -1.606151 32 1 0 0.694574 -0.026797 -0.060584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463967 0.000000 3 C 2.498828 1.483401 0.000000 4 C 3.797173 2.548209 1.354563 0.000000 5 C 4.710351 3.276990 2.585354 1.451774 0.000000 6 C 6.004215 4.600037 3.744729 2.444093 1.411335 7 C 7.072891 5.624222 4.983052 3.741102 2.446334 8 C 7.112410 5.655923 5.345773 4.279248 2.830022 9 C 6.075388 4.655195 4.614619 3.798247 2.435955 10 C 4.782358 3.341112 3.240180 2.539018 1.408930 11 H 4.085523 2.746097 3.042878 2.794748 2.164544 12 H 6.440101 5.108044 5.323373 4.682267 3.416477 13 H 8.104641 6.660329 6.420996 5.366488 3.917450 14 H 8.041610 6.611279 5.877055 4.593250 3.425518 15 H 6.331808 5.029800 3.939314 2.640653 2.170854 16 H 4.526813 3.458875 2.043451 1.094374 2.133741 17 H 2.631795 2.198945 1.092921 2.077647 3.489353 18 O 2.387816 1.256973 2.393898 2.969490 3.116969 19 C 1.358425 2.568106 3.819549 5.068632 5.825494 20 C 2.588569 3.333430 4.775550 5.864733 6.326032 21 C 3.242702 3.434412 4.894968 5.749937 5.915033 22 C 4.624402 4.744208 6.191240 6.932565 6.898362 23 C 5.361174 5.740504 7.221189 8.069793 8.121774 24 C 4.994138 5.686079 7.150891 8.164218 8.437765 25 C 3.760672 4.652002 6.065285 7.186049 7.650164 26 H 3.968965 5.078620 6.384244 7.594063 8.211821 27 H 5.894903 6.675779 8.121729 9.166252 9.467131 28 H 6.437964 6.750649 8.223506 9.006789 8.951330 29 H 5.304991 5.172093 6.537580 7.101198 6.863932 30 H 3.069278 2.878630 4.238616 4.955476 5.036531 31 H 2.046171 3.460143 4.516464 5.836529 6.735090 32 H 1.090583 2.161477 2.593695 3.945878 5.103553 6 7 8 9 10 6 C 0.000000 7 C 1.392126 0.000000 8 C 2.416873 1.398480 0.000000 9 C 2.777820 2.413811 1.400170 0.000000 10 C 2.413010 2.794266 2.427352 1.392362 0.000000 11 H 3.403559 3.880148 3.405185 2.145082 1.086127 12 H 3.865017 3.399824 2.156864 1.087353 2.148080 13 H 3.404962 2.163422 1.087524 2.163741 3.411849 14 H 2.149994 1.087527 2.161243 3.403865 3.881490 15 H 1.090729 2.139851 3.395776 3.868177 3.407928 16 H 2.572126 3.956858 4.775629 4.550781 3.426217 17 H 4.474652 5.800403 6.307712 5.659725 4.292912 18 O 4.448333 5.209675 4.963709 3.825936 2.689440 19 C 7.148034 8.108465 7.984422 6.843845 5.663657 20 C 7.650526 8.417489 8.070563 6.846533 5.865362 21 C 7.155103 7.739233 7.265737 6.068117 5.285116 22 C 8.079277 8.477200 7.818561 6.609848 6.072424 23 C 9.358086 9.782504 9.088923 7.827594 7.274580 24 C 9.754932 10.339722 9.755210 8.455223 7.716852 25 C 8.999000 9.736170 9.308473 8.029353 7.106909 26 H 9.582371 10.414546 10.063310 8.784988 7.772550 27 H 10.799713 11.384955 10.774333 9.454607 8.730147 28 H 10.144393 10.460245 9.670246 8.426885 8.015346 29 H 7.928913 8.164569 7.417088 6.284435 5.953528 30 H 6.207058 6.778235 6.370321 5.257610 4.475718 31 H 8.039408 9.069801 9.012778 7.890287 6.671856 32 H 6.313860 7.506063 7.714404 6.774768 5.420087 11 12 13 14 15 11 H 0.000000 12 H 2.461195 0.000000 13 H 4.299848 2.488655 0.000000 14 H 4.967484 4.304554 2.497725 0.000000 15 H 4.316417 4.955456 4.293471 2.452807 0.000000 16 H 3.811021 5.513529 5.839828 4.620621 2.326925 17 H 4.108158 6.397026 7.392156 6.609088 4.437497 18 O 1.948828 4.105754 5.879199 6.246119 5.109542 19 C 4.835107 7.029970 8.908559 9.104904 7.559525 20 C 4.960374 6.825376 8.883198 9.438469 8.212799 21 C 4.457345 5.958070 7.983969 8.739174 7.816939 22 C 5.255227 6.290233 8.391538 9.461189 8.830736 23 C 6.374279 7.436136 9.647502 10.788003 10.108277 24 C 6.744892 8.155881 10.414290 11.374609 10.430933 25 C 6.137018 7.891530 10.077946 10.773687 9.583869 26 H 6.790716 8.700012 10.880846 11.454738 10.100380 27 H 7.733623 9.111168 11.416022 12.427411 11.476836 28 H 7.142506 7.928809 10.134385 11.446751 10.939953 29 H 5.257844 5.890075 7.881809 9.101575 8.730246 30 H 3.784642 5.262245 7.109724 7.750078 6.857768 31 H 5.853203 8.097615 9.958084 10.048808 8.365729 32 H 4.826486 7.243741 8.750568 8.420275 6.473855 16 17 18 19 20 16 H 0.000000 17 H 2.251873 0.000000 18 O 4.035410 3.331607 0.000000 19 C 5.859477 3.982216 3.030155 0.000000 20 C 6.788216 5.169072 3.237681 1.449128 0.000000 21 C 6.762205 5.518043 2.871469 2.528421 1.402613 22 C 7.981213 6.877886 3.990291 3.806718 2.452717 23 C 9.103476 7.814173 5.118960 4.292753 2.845297 24 C 9.136715 7.582405 5.336260 3.751263 2.449635 25 C 8.093378 6.379438 4.558444 2.461137 1.416714 26 H 8.420000 6.535049 5.209666 2.668992 2.176952 27 H 10.122263 8.499345 6.373617 4.608106 3.429387 28 H 10.059424 8.857726 6.039539 5.380939 3.933579 29 H 8.166026 7.324249 4.241337 4.668743 3.418446 30 H 5.973574 4.958828 2.179267 2.803457 2.172955 31 H 6.512198 4.438382 4.084915 1.094400 2.129515 32 H 4.439939 2.256523 3.308465 2.061611 3.474413 21 22 23 24 25 21 C 0.000000 22 C 1.398819 0.000000 23 C 2.425875 1.405037 0.000000 24 C 2.776332 2.413581 1.397104 0.000000 25 C 2.400323 2.786832 2.422048 1.389676 0.000000 26 H 3.398598 3.878140 3.399306 2.138291 1.091580 27 H 3.864157 3.401323 2.153790 1.087919 2.147188 28 H 3.413427 2.167108 1.088293 2.167204 3.411144 29 H 2.142341 1.084734 2.178042 3.409239 3.871141 30 H 1.087823 2.124120 3.389814 3.862768 3.403954 31 H 3.406894 4.558280 4.791780 3.976251 2.600656 32 H 4.275831 5.654133 6.309283 5.800124 4.478673 26 27 28 29 30 26 H 0.000000 27 H 2.449383 0.000000 28 H 4.297196 2.493628 0.000000 29 H 4.962575 4.315618 2.519270 0.000000 30 H 4.325081 4.950473 4.282267 2.409928 0.000000 31 H 2.372730 4.645904 5.856517 5.500904 3.806247 32 H 4.458142 6.617341 7.395501 6.363436 4.113848 31 32 31 H 0.000000 32 H 2.227166 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218182 2.174925 -0.037787 2 6 0 -0.032617 1.415957 0.013881 3 6 0 -1.279534 2.219457 0.021972 4 6 0 -2.556399 1.767420 0.032917 5 6 0 -3.162961 0.449727 0.091371 6 6 0 -4.482815 0.324695 -0.392592 7 6 0 -5.139131 -0.902911 -0.408302 8 6 0 -4.509266 -2.039488 0.108621 9 6 0 -3.214890 -1.925321 0.630189 10 6 0 -2.544351 -0.705230 0.609520 11 1 0 -1.544308 -0.639987 1.028243 12 1 0 -2.724165 -2.799829 1.050618 13 1 0 -5.016392 -3.001516 0.102767 14 1 0 -6.138013 -0.975108 -0.832257 15 1 0 -4.987316 1.191008 -0.822324 16 1 0 -3.290842 2.575840 -0.035690 17 1 0 -1.159635 3.302681 -0.060039 18 8 0 -0.059761 0.159836 0.051343 19 6 0 2.511489 1.759681 -0.053592 20 6 0 3.160450 0.464502 -0.090090 21 6 0 2.594440 -0.701813 -0.625502 22 6 0 3.273262 -1.924862 -0.632338 23 6 0 4.576857 -2.003075 -0.114021 24 6 0 5.168448 -0.848511 0.404537 25 6 0 4.479809 0.358496 0.415017 26 1 0 4.977901 1.239595 0.823815 27 1 0 6.181733 -0.893384 0.797992 28 1 0 5.115244 -2.948772 -0.127298 29 1 0 2.777420 -2.793064 -1.053069 30 1 0 1.603029 -0.688745 -1.073044 31 1 0 3.221321 2.592052 -0.021844 32 1 0 1.096276 3.258654 -0.031416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9207399 0.1861929 0.1582076 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1111.1366157958 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.002042 -0.008512 0.003218 Ang= -1.07 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) = -726.725828528 A.U. after 16 cycles NFock= 16 Conv=0.71D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1564849570 words. Actual scratch disk usage= 1552198050 words. GetIJB would need an additional 58559108 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1183118994D+00 E2= -0.3133117621D+00 alpha-beta T2 = 0.6144766468D+00 E2= -0.1698994530D+01 beta-beta T2 = 0.1183118994D+00 E2= -0.3133117621D+00 ANorm= 0.1360551523D+01 E2 = -0.2325618055D+01 EUMP2 = -0.72905144658246D+03 IDoAtm=11111111111111111111111111111111 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=3.56D-03 Max=1.03D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.15D-03 Max=3.50D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.05D-04 Max=1.92D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.60D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.07D-05 Max=2.71D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.80D-05 Max=2.24D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.47D-05 Max=6.17D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.08D-06 Max=2.07D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.90D-06 Max=5.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.31D-07 Max=2.62D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.38D-07 Max=5.69D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.17D-08 Max=2.13D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.77D-08 Max=9.49D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.70D-09 Max=3.40D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.48D-09 Max=1.19D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.30D-09 Max=3.39D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.85D-10 Max=6.13D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.35D-10 Max=2.63D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.15D-11 Max=1.07D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.78D-11 Max=3.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.007016604 0.002580548 -0.006356906 2 6 -0.016949507 0.000743954 0.018324254 3 6 -0.005331529 -0.000461732 -0.009221099 4 6 0.011696259 -0.000356529 -0.000577204 5 6 -0.008641141 0.001362475 0.008462586 6 6 0.002369028 0.003882559 -0.000804056 7 6 -0.002904914 -0.000244795 -0.000088415 8 6 0.000393017 0.000082088 -0.002411805 9 6 0.002801249 0.002209113 0.005005413 10 6 -0.002460769 -0.009157855 -0.000614069 11 1 0.002825010 0.001687927 0.007012504 12 1 -0.000024375 -0.000069909 -0.000613826 13 1 0.000274919 -0.000117738 0.000271986 14 1 0.000320580 -0.000982658 0.000214752 15 1 -0.000028059 -0.002069104 -0.001441130 16 1 -0.001315434 0.000838833 0.001895864 17 1 -0.003228331 -0.000999965 0.000709542 18 8 0.016027024 0.002119522 -0.018626473 19 6 0.008711987 -0.000568928 -0.006367154 20 6 -0.017519087 -0.002850218 -0.000879741 21 6 -0.004156125 0.009245603 0.013476518 22 6 0.004139618 -0.005410639 -0.012824883 23 6 0.003056206 0.003255267 0.007994337 24 6 -0.004393026 0.000016094 -0.000044902 25 6 0.007578061 0.000298602 -0.000930146 26 1 0.001068231 0.000774258 0.001972937 27 1 0.000617436 -0.000232551 -0.000005039 28 1 0.000514554 -0.000805024 -0.000755459 29 1 -0.002282600 0.000723456 -0.000012214 30 1 0.002112116 -0.004174339 -0.004281940 31 1 -0.001839452 -0.000588223 0.000356803 32 1 -0.000447548 -0.000730091 0.001158965 ------------------------------------------------------------------- Cartesian Forces: Max 0.018626473 RMS 0.005706336 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 0.035293482 RMS 0.006428269 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.92D-02 DEPred=-3.17D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3598D+00 Trust test= 9.23D-01 RLast= 4.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02404 0.02418 0.02445 0.02446 0.02464 Eigenvalues --- 0.02510 0.02516 0.02519 0.02529 0.02610 Eigenvalues --- 0.02631 0.02667 0.02688 0.02721 0.02731 Eigenvalues --- 0.02752 0.02768 0.02776 0.02780 0.02796 Eigenvalues --- 0.02804 0.02823 0.02848 0.02874 0.02906 Eigenvalues --- 0.02967 0.03009 0.03040 0.03083 0.14331 Eigenvalues --- 0.15971 0.15991 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16206 0.17676 0.21739 Eigenvalues --- 0.21995 0.22000 0.22001 0.22001 0.22141 Eigenvalues --- 0.22843 0.23451 0.24313 0.24714 0.24975 Eigenvalues --- 0.26578 0.32036 0.32117 0.32865 0.32951 Eigenvalues --- 0.33028 0.33081 0.33413 0.33594 0.34004 Eigenvalues --- 0.34022 0.34194 0.34321 0.35126 0.40165 Eigenvalues --- 0.43484 0.48561 0.48926 0.49880 0.49917 Eigenvalues --- 0.50079 0.50475 0.51364 0.51540 0.52930 Eigenvalues --- 0.54331 0.55011 0.55295 0.56295 0.56788 Eigenvalues --- 0.57422 0.59050 0.60476 0.60817 1.16139 RFO step: Lambda=-1.96645680D-02 EMin= 2.40416700D-02 Quartic linear search produced a step of -0.07768. Iteration 1 RMS(Cart)= 0.21414124 RMS(Int)= 0.00838879 Iteration 2 RMS(Cart)= 0.02039686 RMS(Int)= 0.00022061 Iteration 3 RMS(Cart)= 0.00026009 RMS(Int)= 0.00021109 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76650 0.00769 -0.00116 0.01563 0.01447 2.78097 R2 2.56705 0.00331 0.00487 -0.02527 -0.02040 2.54665 R3 2.06090 -0.00081 0.00051 -0.00428 -0.00377 2.05713 R4 2.80322 0.00102 0.00045 -0.00991 -0.00945 2.79377 R5 2.37533 -0.02312 0.00087 -0.02824 -0.02738 2.34796 R6 2.55975 0.01692 0.00177 0.01900 0.02077 2.58052 R7 2.06532 -0.00308 0.00147 -0.01862 -0.01714 2.04818 R8 2.74346 0.01503 -0.00131 0.02845 0.02714 2.77060 R9 2.06807 -0.00081 0.00049 -0.00497 -0.00448 2.06359 R10 2.66704 -0.00013 -0.00034 -0.00188 -0.00218 2.66486 R11 2.66249 0.00150 0.00005 -0.00225 -0.00218 2.66032 R12 2.63074 -0.00011 -0.00067 0.00090 0.00026 2.63100 R13 2.06118 -0.00078 0.00071 -0.00605 -0.00534 2.05584 R14 2.64274 -0.00321 -0.00077 -0.00447 -0.00526 2.63748 R15 2.05513 -0.00008 0.00085 -0.00456 -0.00371 2.05142 R16 2.64594 -0.00317 -0.00079 -0.00419 -0.00503 2.64090 R17 2.05512 0.00007 0.00091 -0.00449 -0.00358 2.05154 R18 2.63118 0.00167 -0.00047 0.00278 0.00228 2.63347 R19 2.05480 0.00005 0.00086 -0.00434 -0.00348 2.05132 R20 2.05248 -0.00760 -0.00017 -0.01689 -0.01706 2.03543 R21 2.73846 0.00942 -0.00009 0.01115 0.01106 2.74952 R22 2.06812 -0.00094 0.00090 -0.00696 -0.00607 2.06205 R23 2.65055 0.00266 -0.00027 0.00102 0.00085 2.65140 R24 2.67720 -0.00575 0.00032 -0.01580 -0.01546 2.66174 R25 2.64339 -0.00297 -0.00032 -0.00766 -0.00791 2.63548 R26 2.05569 -0.00409 -0.00326 0.00882 0.00557 2.06126 R27 2.65514 -0.00628 -0.00045 -0.01259 -0.01307 2.64206 R28 2.04985 0.00136 0.00120 -0.00200 -0.00080 2.04905 R29 2.64014 -0.00050 -0.00111 0.00230 0.00109 2.64124 R30 2.05658 -0.00054 0.00069 -0.00571 -0.00502 2.05156 R31 2.62611 0.00123 -0.00046 0.00247 0.00195 2.62806 R32 2.05587 -0.00022 0.00049 -0.00327 -0.00277 2.05310 R33 2.06279 -0.00135 0.00060 -0.00727 -0.00666 2.05612 A1 2.28547 0.00023 0.01130 -0.07915 -0.06789 2.21757 A2 2.00365 -0.00108 -0.00689 0.04216 0.03522 2.03887 A3 1.99352 0.00082 -0.00442 0.03645 0.03198 2.02550 A4 2.02368 -0.01435 0.00241 -0.05102 -0.04871 1.97497 A5 2.13836 -0.00259 0.00245 -0.01882 -0.01647 2.12190 A6 2.12114 0.01694 -0.00486 0.06988 0.06490 2.18604 A7 2.22894 0.03529 0.00604 0.08984 0.09582 2.32476 A8 2.03111 -0.01920 -0.00452 -0.04899 -0.05356 1.97755 A9 2.02058 -0.01615 -0.00159 -0.04248 -0.04412 1.97646 A10 2.34209 0.03157 0.00878 0.05854 0.06731 2.40939 A11 1.96664 -0.01365 -0.00597 -0.00712 -0.01311 1.95353 A12 1.97427 -0.01793 -0.00282 -0.05161 -0.05444 1.91982 A13 2.04578 -0.01659 -0.00061 -0.04932 -0.05023 1.99556 A14 2.18388 0.01872 0.00398 0.03422 0.03777 2.22166 A15 2.05341 -0.00217 -0.00337 0.01448 0.01093 2.06434 A16 2.12102 0.00188 0.00203 -0.00549 -0.00348 2.11754 A17 2.09127 -0.00283 0.00050 -0.01584 -0.01550 2.07577 A18 2.06904 0.00100 -0.00265 0.02310 0.02027 2.08931 A19 2.09459 -0.00005 0.00019 -0.00269 -0.00247 2.09212 A20 2.08974 0.00001 0.00046 -0.00176 -0.00138 2.08836 A21 2.09881 0.00005 -0.00066 0.00461 0.00387 2.10268 A22 2.08034 -0.00036 -0.00095 0.00254 0.00153 2.08187 A23 2.10241 -0.00012 0.00061 -0.00349 -0.00291 2.09950 A24 2.10042 0.00049 0.00035 0.00100 0.00132 2.10175 A25 2.10728 0.00199 -0.00015 0.00810 0.00792 2.11520 A26 2.08939 -0.00037 -0.00113 0.00621 0.00508 2.09447 A27 2.08650 -0.00162 0.00128 -0.01426 -0.01299 2.07351 A28 2.10869 -0.00131 0.00221 -0.01694 -0.01468 2.09401 A29 2.09071 0.00148 0.00049 0.00154 0.00200 2.09271 A30 2.08326 -0.00018 -0.00275 0.01563 0.01284 2.09610 A31 2.34600 0.00073 0.01266 -0.08627 -0.07362 2.27238 A32 1.96566 0.00123 -0.00741 0.05875 0.05133 2.01699 A33 1.97147 -0.00197 -0.00526 0.02746 0.02219 1.99366 A34 2.17985 0.00314 0.00593 -0.03055 -0.02466 2.15518 A35 2.06570 -0.00816 0.00144 -0.03178 -0.03040 2.03531 A36 2.03721 0.00501 -0.00740 0.06226 0.05497 2.09218 A37 2.13303 -0.00644 0.00766 -0.06556 -0.05777 2.07526 A38 2.11161 -0.00151 0.00274 -0.03003 -0.02739 2.08422 A39 2.03842 0.00796 -0.01041 0.09578 0.08528 2.12370 A40 2.09106 0.00379 -0.00332 0.03057 0.02725 2.11832 A41 2.07131 0.00005 0.00137 -0.00333 -0.00199 2.06932 A42 2.12074 -0.00384 0.00194 -0.02709 -0.02519 2.09555 A43 2.07578 0.00143 -0.00120 0.01145 0.01011 2.08589 A44 2.09770 0.00035 -0.00120 0.00924 0.00811 2.10581 A45 2.10967 -0.00178 0.00240 -0.02066 -0.01820 2.09146 A46 2.10684 -0.00210 0.00160 -0.01635 -0.01493 2.09191 A47 2.08810 0.00166 -0.00223 0.01977 0.01762 2.10572 A48 2.08822 0.00044 0.00064 -0.00343 -0.00270 2.08552 A49 2.12209 -0.00168 0.00263 -0.02208 -0.01950 2.10258 A50 2.09217 -0.00117 -0.00045 -0.00556 -0.00599 2.08618 A51 2.06893 0.00285 -0.00218 0.02764 0.02548 2.09440 D1 3.13748 0.00005 0.00035 -0.00135 -0.00136 3.13612 D2 -0.00238 -0.00120 0.00040 -0.02761 -0.02687 -0.02924 D3 0.03388 0.00122 0.00081 0.01612 0.01659 0.05046 D4 -3.10598 -0.00003 0.00086 -0.01014 -0.00892 -3.11490 D5 0.06051 0.00075 0.00322 -0.01866 -0.01548 0.04503 D6 -3.06866 0.00140 0.00367 -0.01145 -0.00776 -3.07643 D7 -3.11890 -0.00045 0.00273 -0.03594 -0.03323 3.13106 D8 0.03511 0.00021 0.00317 -0.02873 -0.02552 0.00960 D9 3.11098 -0.00029 0.00017 -0.01095 -0.01109 3.09989 D10 0.04997 0.00153 0.00137 0.01746 0.01848 0.06844 D11 -0.03233 0.00093 0.00014 0.01493 0.01543 -0.01690 D12 -3.09335 0.00275 0.00133 0.04335 0.04499 -3.04835 D13 0.04897 0.00509 0.00222 0.08223 0.08442 0.13339 D14 -3.06956 0.00600 0.00282 0.09491 0.09780 -2.97176 D15 3.11040 0.00314 0.00090 0.05366 0.05449 -3.11829 D16 -0.00813 0.00405 0.00150 0.06634 0.06787 0.05974 D17 -2.75073 0.00392 0.00251 0.05540 0.05800 -2.69272 D18 0.40739 0.00650 0.00272 0.10194 0.10448 0.51187 D19 0.36773 0.00305 0.00187 0.04312 0.04517 0.41290 D20 -2.75735 0.00564 0.00209 0.08965 0.09165 -2.66569 D21 3.11483 0.00109 -0.00085 0.03059 0.02856 -3.13980 D22 0.03958 0.00024 0.00106 -0.00195 -0.00158 0.03799 D23 -0.04202 -0.00107 -0.00097 -0.01212 -0.01309 -0.05511 D24 -3.11727 -0.00192 0.00094 -0.04466 -0.04323 3.12268 D25 3.13345 -0.00137 0.00020 -0.02502 -0.02585 3.10759 D26 0.02679 -0.00101 0.00165 -0.03289 -0.03208 -0.00529 D27 0.00844 0.00135 0.00039 0.02225 0.02274 0.03118 D28 -3.09822 0.00171 0.00184 0.01437 0.01651 -3.08170 D29 0.04178 0.00016 0.00083 -0.00448 -0.00393 0.03785 D30 -3.08968 -0.00047 0.00151 -0.02273 -0.02129 -3.11096 D31 3.11785 0.00086 -0.00091 0.02623 0.02511 -3.14023 D32 -0.01361 0.00023 -0.00023 0.00798 0.00776 -0.00585 D33 -0.00705 0.00061 0.00004 0.01081 0.01099 0.00394 D34 3.13836 -0.00025 0.00009 -0.00541 -0.00518 3.13318 D35 3.12435 0.00124 -0.00063 0.02912 0.02846 -3.13038 D36 -0.01342 0.00039 -0.00058 0.01290 0.01229 -0.00113 D37 -0.02612 -0.00033 -0.00054 -0.00100 -0.00140 -0.02752 D38 3.12236 -0.00075 -0.00061 -0.00810 -0.00881 3.11355 D39 3.11165 0.00052 -0.00059 0.01519 0.01478 3.12643 D40 -0.02305 0.00009 -0.00066 0.00809 0.00737 -0.01568 D41 0.02531 -0.00069 0.00033 -0.01601 -0.01583 0.00948 D42 3.13212 -0.00100 -0.00102 -0.00844 -0.00980 3.12231 D43 -3.12315 -0.00026 0.00039 -0.00884 -0.00844 -3.13159 D44 -0.01635 -0.00057 -0.00096 -0.00127 -0.00241 -0.01877 D45 0.45612 0.00106 0.00410 -0.02048 -0.01650 0.43962 D46 -2.71778 0.00043 0.00291 -0.02191 -0.01894 -2.73672 D47 -2.69793 0.00042 0.00364 -0.02755 -0.02396 -2.72189 D48 0.41136 -0.00021 0.00246 -0.02897 -0.02641 0.38495 D49 3.14068 -0.00091 0.00023 -0.01614 -0.01590 3.12478 D50 0.01695 -0.00114 0.00128 -0.03013 -0.02868 -0.01173 D51 0.03092 -0.00007 0.00121 -0.01320 -0.01190 0.01902 D52 -3.09282 -0.00030 0.00226 -0.02719 -0.02468 -3.11750 D53 -3.13384 0.00005 0.00025 0.00017 0.00071 -3.13313 D54 0.00667 0.00046 -0.00002 0.00908 0.00912 0.01579 D55 -0.02191 -0.00054 -0.00052 -0.00270 -0.00305 -0.02496 D56 3.11860 -0.00013 -0.00079 0.00621 0.00536 3.12396 D57 -0.02241 0.00064 -0.00109 0.02058 0.01936 -0.00305 D58 3.13191 0.00029 -0.00038 0.00706 0.00629 3.13820 D59 3.10204 0.00078 -0.00192 0.03288 0.03130 3.13334 D60 -0.02683 0.00042 -0.00121 0.01936 0.01824 -0.00859 D61 0.00354 -0.00053 0.00009 -0.01077 -0.01088 -0.00734 D62 -3.12857 -0.00047 0.00058 -0.01447 -0.01411 3.14050 D63 3.13203 -0.00013 -0.00064 0.00334 0.00256 3.13460 D64 -0.00008 -0.00008 -0.00015 -0.00036 -0.00067 -0.00075 D65 0.00510 0.00005 0.00037 -0.00362 -0.00352 0.00158 D66 -3.12896 0.00011 0.00042 -0.00200 -0.00169 -3.13065 D67 3.13715 0.00001 -0.00016 0.00028 -0.00016 3.13698 D68 0.00308 0.00006 -0.00011 0.00190 0.00167 0.00475 D69 0.00449 0.00048 -0.00009 0.01009 0.00999 0.01448 D70 -3.13603 0.00008 0.00018 0.00131 0.00156 -3.13447 D71 3.13855 0.00044 -0.00015 0.00857 0.00827 -3.13636 D72 -0.00197 0.00003 0.00012 -0.00021 -0.00016 -0.00213 Item Value Threshold Converged? Maximum Force 0.035293 0.000450 NO RMS Force 0.006428 0.000300 NO Maximum Displacement 1.000525 0.001800 NO RMS Displacement 0.225599 0.001200 NO Predicted change in Energy=-1.080035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341958 0.019311 0.257085 2 6 0 -0.592967 0.041704 1.706971 3 6 0 0.645033 -0.023618 2.512422 4 6 0 0.889390 0.011768 3.855469 5 6 0 0.121557 -0.007297 5.104319 6 6 0 0.772424 0.603490 6.196074 7 6 0 0.175534 0.665184 7.452384 8 6 0 -1.072406 0.075252 7.658755 9 6 0 -1.704755 -0.575965 6.596174 10 6 0 -1.126782 -0.618111 5.328810 11 1 0 -1.621121 -1.140184 4.526802 12 1 0 -2.663429 -1.061303 6.750208 13 1 0 -1.540585 0.112479 8.637536 14 1 0 0.688744 1.166975 8.266796 15 1 0 1.745789 1.063114 6.038464 16 1 0 1.955022 0.108058 4.073703 17 1 0 1.547876 -0.009803 1.912911 18 8 0 -1.743538 0.134464 2.166701 19 6 0 -1.261709 0.059757 -0.727050 20 6 0 -2.709552 0.184235 -0.654749 21 6 0 -3.382312 0.781346 0.422020 22 6 0 -4.773704 0.868001 0.382971 23 6 0 -5.503291 0.377107 -0.703982 24 6 0 -4.827728 -0.205572 -1.779909 25 6 0 -3.439971 -0.293921 -1.760110 26 1 0 -2.911271 -0.741057 -2.599399 27 1 0 -5.375548 -0.583854 -2.638497 28 1 0 -6.586348 0.449742 -0.721792 29 1 0 -5.288204 1.327629 1.219486 30 1 0 -2.807611 1.169451 1.263964 31 1 0 -0.870176 -0.031118 -1.741514 32 1 0 0.693527 -0.090031 -0.060461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471624 0.000000 3 C 2.462222 1.478398 0.000000 4 C 3.803241 2.610426 1.365554 0.000000 5 C 4.869419 3.472020 2.644282 1.466137 0.000000 6 C 6.070807 4.725668 3.738821 2.417074 1.410183 7 C 7.242741 5.830017 5.009801 3.724828 2.443062 8 C 7.437836 5.971157 5.426243 4.279913 2.820904 9 C 6.511192 5.051920 4.743798 3.819225 2.425783 10 C 5.171524 3.719951 3.380058 2.575351 1.407778 11 H 4.605559 3.225741 3.231083 2.842595 2.157286 12 H 6.979800 5.562165 5.475540 4.706752 3.402355 13 H 8.466248 6.995407 6.504803 5.364987 3.906492 14 H 8.156896 6.777929 5.876414 4.564490 3.420800 15 H 6.234786 5.027413 3.850405 2.569866 2.157901 16 H 4.455398 3.478228 2.042305 1.092003 2.106436 17 H 2.512783 2.151342 1.083850 2.051244 3.495638 18 O 2.371566 1.242485 2.418632 3.130383 3.482567 19 C 1.347628 2.524282 3.759893 5.062511 5.993563 20 C 2.542468 3.174582 4.618161 5.772711 6.420181 21 C 3.138735 3.158895 4.608390 5.534281 5.901100 22 C 4.514034 4.462545 5.890013 6.697911 6.857176 23 C 5.262226 5.480554 6.950375 7.860562 8.094630 24 C 4.931739 5.491145 6.957609 8.030576 8.480998 25 C 3.710104 4.498747 5.917334 7.097291 7.738670 26 H 3.916508 4.952987 6.268392 7.528419 8.311662 27 H 5.838256 6.492111 7.943125 9.042998 9.513243 28 H 6.335289 6.479661 7.935810 8.776662 8.896541 29 H 5.206080 4.892494 6.221001 6.844163 6.792604 30 H 2.901047 2.524424 3.860415 4.660895 4.971226 31 H 2.067838 3.460376 4.515738 5.867209 6.917336 32 H 1.088586 2.190031 2.574197 3.922147 5.197014 6 7 8 9 10 6 C 0.000000 7 C 1.392264 0.000000 8 C 2.412855 1.395695 0.000000 9 C 2.772653 2.410193 1.397507 0.000000 10 C 2.418975 2.802221 2.431533 1.393571 0.000000 11 H 3.399400 3.878963 3.404042 2.146541 1.077102 12 H 3.857938 3.396104 2.156054 1.085512 2.139643 13 H 3.398799 2.157575 1.085628 2.160570 3.413599 14 H 2.147652 1.085562 2.159450 3.399655 3.887728 15 H 1.087904 2.150168 3.397564 3.860553 3.403203 16 H 2.479606 3.859074 4.692440 4.497189 3.405897 17 H 4.395786 5.746712 6.315682 5.730018 4.380891 18 O 4.773457 5.648270 5.533225 4.486251 3.308427 19 C 7.236227 8.326786 8.387956 7.364105 6.095175 20 C 7.696343 8.618622 8.473870 7.359579 6.241146 21 C 7.115698 7.880215 7.629191 6.540388 5.578753 22 C 8.038760 8.632074 8.201530 7.078657 6.322175 23 C 9.329877 9.942754 9.468855 8.284293 7.519233 24 C 9.779191 10.536892 10.162168 8.947006 8.025028 25 C 9.047125 9.942927 9.718881 8.539204 7.463828 26 H 9.630045 10.608687 10.453588 9.275856 8.127486 27 H 10.828526 11.584494 11.179662 9.937502 9.029461 28 H 10.101090 10.610685 10.038793 8.856334 8.219304 29 H 7.875406 8.315065 7.797794 6.735990 6.163593 30 H 6.120675 6.888395 6.715769 5.717974 4.748003 31 H 8.130570 9.279339 9.403046 8.397049 7.099288 32 H 6.295349 7.568455 7.920362 7.092156 5.712849 11 12 13 14 15 11 H 0.000000 12 H 2.456860 0.000000 13 H 4.298114 2.490091 0.000000 14 H 4.964475 4.301433 2.493856 0.000000 15 H 4.298340 4.945799 4.296409 2.468521 0.000000 16 H 3.814736 5.464538 5.748726 4.506306 2.194583 17 H 4.260602 6.499245 7.400954 6.518801 4.267377 18 O 2.685105 4.825411 6.474054 6.647799 5.294180 19 C 5.401110 7.689667 9.368886 9.269276 7.471543 20 C 5.457768 7.509120 9.365799 9.597300 8.088361 21 C 4.862438 6.630091 8.445948 8.846622 7.610602 22 C 5.580584 6.979770 8.897287 9.595959 8.632871 23 C 6.688386 8.105479 10.150715 10.928863 9.923726 24 C 7.136555 8.841909 10.928386 11.543467 10.293087 25 C 6.599214 8.580058 10.577517 10.941633 9.463160 26 H 7.253036 9.358373 11.352357 11.604952 9.977771 27 H 8.108436 9.784239 11.930664 12.600256 11.345290 28 H 7.397910 8.573409 10.638162 11.586031 10.747176 29 H 5.520501 6.571554 8.399328 9.241986 8.530509 30 H 4.169925 5.924180 7.555931 7.827142 6.598530 31 H 6.409815 8.739930 10.401671 10.199605 8.280621 32 H 5.244368 7.654916 8.982617 8.421597 6.295545 16 17 18 19 20 16 H 0.000000 17 H 2.201972 0.000000 18 O 4.161334 3.304335 0.000000 19 C 5.779008 3.855905 2.934542 0.000000 20 C 6.642463 4.975562 2.982657 1.454981 0.000000 21 C 6.501942 5.211087 2.479506 2.517541 1.403061 22 C 7.711989 6.563051 3.591891 3.770877 2.409382 23 C 8.861439 7.531054 4.736606 4.253499 2.800821 24 C 8.964867 7.370453 5.020317 3.727653 2.429939 25 C 7.956187 6.200840 4.298981 2.436621 1.408534 26 H 8.302536 6.385897 4.984561 2.620696 2.162989 27 H 9.963415 8.305339 6.066087 4.581652 3.410682 28 H 9.801455 8.562619 5.647619 5.338904 3.886456 29 H 7.880244 7.000111 3.858176 4.648566 3.386673 30 H 5.630618 4.558732 1.737349 2.754155 2.159103 31 H 6.466674 4.382038 4.008033 1.091189 2.147263 32 H 4.326884 2.151871 3.309069 2.071165 3.465450 21 22 23 24 25 21 C 0.000000 22 C 1.394634 0.000000 23 C 2.435126 1.398120 0.000000 24 C 2.812778 2.415269 1.397683 0.000000 25 C 2.433354 2.778795 2.413083 1.390708 0.000000 26 H 3.415928 3.866814 3.400215 2.152003 1.088054 27 H 3.899170 3.405784 2.163819 1.086452 2.145247 28 H 3.418203 2.163589 1.085636 2.154481 3.395707 29 H 2.137008 1.084309 2.156266 3.399869 3.863079 30 H 1.090769 2.175441 3.430352 3.903425 3.418532 31 H 3.413475 4.534245 4.765382 3.961581 2.583264 32 H 4.195778 5.568220 6.247630 5.783952 4.473944 26 27 28 29 30 26 H 0.000000 27 H 2.469596 0.000000 28 H 4.295300 2.491609 0.000000 29 H 4.951076 4.306440 2.494879 0.000000 30 H 4.311191 4.989748 4.328979 2.486030 0.000000 31 H 2.325091 4.626929 5.826292 5.489325 3.771992 32 H 4.456973 6.612398 7.329754 6.279262 3.949476 31 32 31 H 0.000000 32 H 2.296645 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375403 2.155392 0.033175 2 6 0 0.188148 1.285851 0.034447 3 6 0 -1.083777 2.038597 0.069692 4 6 0 -2.395375 1.659595 0.041287 5 6 0 -3.173061 0.418005 0.098007 6 6 0 -4.437761 0.495645 -0.520962 7 6 0 -5.297749 -0.598870 -0.550234 8 6 0 -4.930586 -1.788419 0.080740 9 6 0 -3.700419 -1.861107 0.739853 10 6 0 -2.822041 -0.779263 0.750061 11 1 0 -1.886090 -0.848393 1.278611 12 1 0 -3.414464 -2.771867 1.256653 13 1 0 -5.599243 -2.643607 0.068864 14 1 0 -6.253281 -0.517687 -1.058972 15 1 0 -4.727147 1.421993 -1.012562 16 1 0 -3.063977 2.513553 -0.085980 17 1 0 -0.947813 3.112784 0.021056 18 8 0 0.287927 0.048455 -0.017190 19 6 0 2.665889 1.767772 0.010871 20 6 0 3.244967 0.435286 -0.067365 21 6 0 2.581770 -0.665027 -0.631336 22 6 0 3.235361 -1.896261 -0.674751 23 6 0 4.531239 -2.050459 -0.173090 24 6 0 5.192496 -0.948487 0.376378 25 6 0 4.557758 0.288101 0.421391 26 1 0 5.072847 1.149003 0.842570 27 1 0 6.203498 -1.045099 0.762278 28 1 0 5.028739 -3.014612 -0.211927 29 1 0 2.716501 -2.743629 -1.108891 30 1 0 1.573775 -0.537277 -1.028077 31 1 0 3.400344 2.571955 0.078378 32 1 0 1.199316 3.227134 0.106540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9714082 0.1763388 0.1532344 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1106.6746025476 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.010379 0.002395 0.017217 Ang= -2.32 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) = -726.715037768 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0019 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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1532276652 words. Actual scratch disk usage= 1518899628 words. GetIJB would need an additional 58545538 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1180668099D+00 E2= -0.3132732427D+00 alpha-beta T2 = 0.6127320906D+00 E2= -0.1697748743D+01 beta-beta T2 = 0.1180668099D+00 E2= -0.3132732427D+00 ANorm= 0.1359730014D+01 E2 = -0.2324295228D+01 EUMP2 = -0.72903933299685D+03 IDoAtm=11111111111111111111111111111111 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=3.53D-03 Max=9.05D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.74D-04 Max=1.70D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.44D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.66D-05 Max=1.91D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.92D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.41D-05 Max=4.67D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.96D-06 Max=2.03D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.86D-06 Max=5.36D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.34D-07 Max=2.30D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-07 Max=4.94D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.37D-08 Max=2.37D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.10D-08 Max=7.66D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.10D-08 Max=4.87D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.86D-09 Max=8.52D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.35D-09 Max=3.52D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.97D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.49D-10 Max=5.21D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.74D-11 Max=1.51D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.12D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=7.23D-12 Max=1.94D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.009380065 0.000938813 0.002047287 2 6 -0.000825290 -0.002601688 0.002643820 3 6 -0.000752331 0.000102427 0.009532994 4 6 0.002152435 -0.000752629 -0.005787839 5 6 -0.001430412 0.002231544 -0.000147524 6 6 -0.002698673 0.000974969 0.000945127 7 6 0.000058970 0.000291656 -0.001091623 8 6 0.000713561 -0.000637182 -0.001878615 9 6 -0.000882555 -0.000212727 -0.000570115 10 6 0.005359274 0.003126617 -0.000557488 11 1 -0.003579211 -0.000704464 -0.006432243 12 1 -0.001353688 -0.000361784 0.000750007 13 1 -0.000673940 -0.000281204 0.000940747 14 1 0.000431627 0.000265255 0.001352745 15 1 0.000624409 0.000022438 0.000559507 16 1 0.000907878 -0.001906275 -0.001035802 17 1 0.002680318 0.000689675 -0.001954116 18 8 0.023593948 -0.015330327 0.028480200 19 6 -0.004066233 0.000484088 -0.006093720 20 6 0.000624848 -0.001937329 -0.003543873 21 6 -0.010475119 0.011133783 -0.006475736 22 6 0.000270150 0.000325534 -0.000425681 23 6 0.002013965 -0.001261528 -0.000135577 24 6 -0.000259833 -0.000342329 -0.000395575 25 6 -0.001379882 0.001370206 0.002173089 26 1 0.000518876 0.000034336 -0.000523751 27 1 -0.001371534 -0.000025797 -0.000169230 28 1 -0.001439440 0.000248016 0.000814811 29 1 -0.002373676 0.001533681 0.001129481 30 1 -0.015897342 0.003491337 -0.014954986 31 1 0.000110095 -0.001060313 -0.000567408 32 1 0.000018740 0.000151200 0.001371086 ------------------------------------------------------------------- Cartesian Forces: Max 0.028480200 RMS 0.005446989 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 0.102068472 RMS 0.017301930 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= 1.21D-02 DEPred=-1.08D-02 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.77D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02313 0.02423 0.02437 0.02447 0.02478 Eigenvalues --- 0.02506 0.02515 0.02530 0.02539 0.02613 Eigenvalues --- 0.02635 0.02686 0.02718 0.02730 0.02742 Eigenvalues --- 0.02763 0.02775 0.02779 0.02793 0.02801 Eigenvalues --- 0.02823 0.02844 0.02874 0.02901 0.02966 Eigenvalues --- 0.02988 0.03035 0.03082 0.03284 0.12947 Eigenvalues --- 0.15988 0.15990 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16280 0.18805 0.21993 Eigenvalues --- 0.21998 0.22000 0.22000 0.22065 0.22448 Eigenvalues --- 0.23447 0.24110 0.24506 0.24968 0.26530 Eigenvalues --- 0.31633 0.32064 0.32308 0.32912 0.32960 Eigenvalues --- 0.33059 0.33164 0.33448 0.33607 0.34021 Eigenvalues --- 0.34025 0.34212 0.34534 0.35365 0.42906 Eigenvalues --- 0.47400 0.48225 0.48910 0.49912 0.50203 Eigenvalues --- 0.50416 0.50945 0.51198 0.51489 0.53344 Eigenvalues --- 0.54341 0.55031 0.55338 0.56290 0.56796 Eigenvalues --- 0.57572 0.58997 0.60531 1.09376 1.16341 RFO step: Lambda=-1.94176661D-02 EMin= 2.31339836D-02 Quartic linear search produced a step of -0.70951. Iteration 1 RMS(Cart)= 0.31036267 RMS(Int)= 0.01369768 Iteration 2 RMS(Cart)= 0.13723584 RMS(Int)= 0.00202231 Iteration 3 RMS(Cart)= 0.00514303 RMS(Int)= 0.00024965 Iteration 4 RMS(Cart)= 0.00000687 RMS(Int)= 0.00024965 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78097 0.02099 -0.01027 0.03255 0.02228 2.80325 R2 2.54665 0.04474 0.01448 0.00601 0.02049 2.56713 R3 2.05713 -0.00040 0.00268 -0.00474 -0.00206 2.05506 R4 2.79377 -0.00175 0.00671 -0.00878 -0.00208 2.79169 R5 2.34796 -0.01246 0.01942 -0.03687 -0.01745 2.33051 R6 2.58052 -0.01275 -0.01474 0.02601 0.01128 2.59180 R7 2.04818 0.00332 0.01216 -0.01877 -0.00661 2.04157 R8 2.77060 -0.00349 -0.01926 0.03601 0.01675 2.78735 R9 2.06359 0.00051 0.00318 -0.00495 -0.00178 2.06181 R10 2.66486 0.00015 0.00154 -0.00261 -0.00109 2.66377 R11 2.66032 -0.00288 0.00154 -0.00297 -0.00144 2.65887 R12 2.63100 0.00044 -0.00019 0.00026 0.00005 2.63105 R13 2.05584 0.00049 0.00379 -0.00587 -0.00208 2.05376 R14 2.63748 0.00160 0.00373 -0.00679 -0.00304 2.63444 R15 2.05142 0.00134 0.00263 -0.00268 -0.00004 2.05137 R16 2.64090 0.00008 0.00357 -0.00725 -0.00364 2.63726 R17 2.05154 0.00113 0.00254 -0.00255 0.00000 2.05154 R18 2.63347 -0.00022 -0.00162 0.00302 0.00142 2.63488 R19 2.05132 0.00146 0.00247 -0.00223 0.00024 2.05156 R20 2.03543 0.00677 0.01210 -0.01879 -0.00669 2.02874 R21 2.74952 0.02975 -0.00785 0.03417 0.02632 2.77583 R22 2.06205 0.00066 0.00431 -0.00633 -0.00203 2.06002 R23 2.65140 0.00953 -0.00060 0.00710 0.00644 2.65784 R24 2.66174 0.00461 0.01097 -0.01698 -0.00604 2.65570 R25 2.63548 0.00183 0.00561 -0.00893 -0.00336 2.63212 R26 2.06126 -0.01868 -0.00395 -0.00990 -0.01385 2.04740 R27 2.64206 -0.00501 0.00927 -0.01972 -0.01043 2.63164 R28 2.04905 0.00265 0.00057 0.00320 0.00377 2.05282 R29 2.64124 -0.00493 -0.00078 -0.00212 -0.00282 2.63842 R30 2.05156 0.00144 0.00356 -0.00472 -0.00116 2.05040 R31 2.62806 0.00126 -0.00138 0.00302 0.00169 2.62975 R32 2.05310 0.00083 0.00197 -0.00240 -0.00043 2.05266 R33 2.05612 0.00064 0.00473 -0.00777 -0.00304 2.05309 A1 2.21757 0.09265 0.04817 0.04100 0.08898 2.30655 A2 2.03887 -0.04837 -0.02499 -0.02441 -0.04959 1.98929 A3 2.02550 -0.04455 -0.02269 -0.01924 -0.04212 1.98338 A4 1.97497 -0.01212 0.03456 -0.07583 -0.04150 1.93347 A5 2.12190 0.04777 0.01168 0.03435 0.04580 2.16770 A6 2.18604 -0.03549 -0.04605 0.04205 -0.00422 2.18182 A7 2.32476 -0.02524 -0.06799 0.10902 0.04103 2.36580 A8 1.97755 0.01267 0.03800 -0.06459 -0.02659 1.95096 A9 1.97646 0.01257 0.03131 -0.04471 -0.01339 1.96306 A10 2.40939 -0.03005 -0.04775 0.06786 0.02011 2.42950 A11 1.95353 0.01387 0.00930 -0.01051 -0.00121 1.95232 A12 1.91982 0.01619 0.03863 -0.05734 -0.01871 1.90111 A13 1.99556 0.01459 0.03564 -0.05341 -0.01758 1.97798 A14 2.22166 -0.01705 -0.02680 0.04004 0.01353 2.23519 A15 2.06434 0.00252 -0.00775 0.01212 0.00447 2.06881 A16 2.11754 -0.00230 0.00247 -0.00413 -0.00166 2.11589 A17 2.07577 0.00173 0.01100 -0.01744 -0.00632 2.06944 A18 2.08931 0.00059 -0.01438 0.02244 0.00818 2.09749 A19 2.09212 -0.00018 0.00175 -0.00256 -0.00082 2.09130 A20 2.08836 0.00054 0.00098 -0.00048 0.00055 2.08891 A21 2.10268 -0.00037 -0.00275 0.00295 0.00025 2.10294 A22 2.08187 0.00120 -0.00109 0.00228 0.00124 2.08312 A23 2.09950 -0.00025 0.00207 -0.00316 -0.00108 2.09842 A24 2.10175 -0.00095 -0.00094 0.00078 -0.00014 2.10161 A25 2.11520 -0.00174 -0.00562 0.00830 0.00270 2.11790 A26 2.09447 0.00026 -0.00361 0.00469 0.00108 2.09555 A27 2.07351 0.00149 0.00921 -0.01299 -0.00378 2.06974 A28 2.09401 0.00055 0.01041 -0.01594 -0.00557 2.08844 A29 2.09271 -0.00138 -0.00142 0.00145 0.00003 2.09274 A30 2.09610 0.00087 -0.00911 0.01483 0.00573 2.10184 A31 2.27238 0.10207 0.05223 0.04660 0.09882 2.37120 A32 2.01699 -0.05130 -0.03642 -0.00611 -0.04253 1.97446 A33 1.99366 -0.05079 -0.01574 -0.04078 -0.05654 1.93713 A34 2.15518 0.05282 0.01750 0.03385 0.05113 2.20631 A35 2.03531 -0.03448 0.02157 -0.07730 -0.05578 1.97953 A36 2.09218 -0.01852 -0.03900 0.04233 0.00308 2.09526 A37 2.07526 0.00803 0.04099 -0.05490 -0.01404 2.06122 A38 2.08422 0.00405 0.01943 -0.02204 -0.00259 2.08163 A39 2.12370 -0.01210 -0.06051 0.07690 0.01638 2.14008 A40 2.11832 0.00181 -0.01934 0.03218 0.01285 2.13117 A41 2.06932 0.00045 0.00141 0.00069 0.00212 2.07144 A42 2.09555 -0.00227 0.01787 -0.03287 -0.01498 2.08057 A43 2.08589 -0.00250 -0.00717 0.00717 0.00009 2.08597 A44 2.10581 0.00041 -0.00576 0.00886 0.00304 2.10885 A45 2.09146 0.00208 0.01291 -0.01607 -0.00322 2.08825 A46 2.09191 0.00047 0.01059 -0.01773 -0.00701 2.08490 A47 2.10572 -0.00137 -0.01250 0.01802 0.00546 2.11118 A48 2.08552 0.00090 0.00192 -0.00032 0.00153 2.08705 A49 2.10258 0.01062 0.01384 -0.00956 0.00427 2.10685 A50 2.08618 -0.00554 0.00425 -0.01511 -0.01086 2.07532 A51 2.09440 -0.00509 -0.01808 0.02458 0.00649 2.10089 D1 3.13612 -0.00150 0.00096 -0.01208 -0.01115 3.12496 D2 -0.02924 0.00488 0.01906 0.01340 0.03262 0.00337 D3 0.05046 0.00622 -0.01177 0.04843 0.03651 0.08698 D4 -3.11490 0.01260 0.00633 0.07391 0.08028 -3.03461 D5 0.04503 0.01719 0.01098 0.08955 0.10059 0.14562 D6 -3.07643 0.01969 0.00551 0.10910 0.11465 -2.96178 D7 3.13106 0.00937 0.02358 0.02928 0.05282 -3.09931 D8 0.00960 0.01188 0.01810 0.04883 0.06688 0.07648 D9 3.09989 0.00378 0.00787 0.01359 0.02132 3.12122 D10 0.06844 0.00243 -0.01311 0.02219 0.00902 0.07747 D11 -0.01690 -0.00422 -0.01094 -0.01278 -0.02367 -0.04057 D12 -3.04835 -0.00558 -0.03192 -0.00418 -0.03597 -3.08432 D13 0.13339 -0.00353 -0.05990 0.02943 -0.03047 0.10292 D14 -2.97176 -0.00455 -0.06939 0.03056 -0.03891 -3.01067 D15 -3.11829 -0.00218 -0.03866 0.01988 -0.01871 -3.13700 D16 0.05974 -0.00320 -0.04815 0.02101 -0.02715 0.03260 D17 -2.69272 -0.00253 -0.04115 0.01703 -0.02418 -2.71690 D18 0.51187 -0.00390 -0.07413 0.04108 -0.03292 0.47895 D19 0.41290 -0.00153 -0.03205 0.01651 -0.01567 0.39722 D20 -2.66569 -0.00290 -0.06503 0.04056 -0.02442 -2.69011 D21 -3.13980 0.00054 -0.02026 0.01948 0.00012 -3.13968 D22 0.03799 -0.00025 0.00112 -0.00883 -0.00713 0.03086 D23 -0.05511 0.00097 0.00929 -0.00087 0.00841 -0.04670 D24 3.12268 0.00018 0.03068 -0.02917 0.00115 3.12383 D25 3.10759 0.00097 0.01834 -0.01640 0.00275 3.11034 D26 -0.00529 -0.00032 0.02276 -0.02995 -0.00654 -0.01183 D27 0.03118 -0.00079 -0.01614 0.01048 -0.00572 0.02546 D28 -3.08170 -0.00208 -0.01172 -0.00307 -0.01501 -3.09671 D29 0.03785 -0.00040 0.00279 -0.00767 -0.00466 0.03318 D30 -3.11096 -0.00065 0.01510 -0.02181 -0.00667 -3.11763 D31 -3.14023 0.00042 -0.01782 0.02003 0.00241 -3.13781 D32 -0.00585 0.00017 -0.00550 0.00589 0.00041 -0.00544 D33 0.00394 -0.00043 -0.00780 0.00587 -0.00203 0.00191 D34 3.13318 -0.00002 0.00367 -0.00345 0.00011 3.13330 D35 -3.13038 -0.00018 -0.02019 0.02014 -0.00001 -3.13039 D36 -0.00113 0.00024 -0.00872 0.01083 0.00213 0.00100 D37 -0.02752 0.00055 0.00100 0.00375 0.00463 -0.02289 D38 3.11355 0.00081 0.00625 -0.00085 0.00548 3.11902 D39 3.12643 0.00013 -0.01048 0.01311 0.00249 3.12892 D40 -0.01568 0.00039 -0.00523 0.00851 0.00334 -0.01235 D41 0.00948 0.00010 0.01123 -0.01201 -0.00066 0.00882 D42 3.12231 0.00135 0.00696 0.00135 0.00858 3.13090 D43 -3.13159 -0.00015 0.00599 -0.00747 -0.00149 -3.13309 D44 -0.01877 0.00110 0.00171 0.00589 0.00775 -0.01102 D45 0.43962 0.02126 0.01170 0.10858 0.12033 0.55995 D46 -2.73672 0.01454 0.01344 0.07167 0.08509 -2.65163 D47 -2.72189 0.01875 0.01700 0.08954 0.10657 -2.61532 D48 0.38495 0.01203 0.01874 0.05264 0.07133 0.45628 D49 3.12478 -0.00343 0.01128 -0.02935 -0.01903 3.10575 D50 -0.01173 0.00028 0.02035 -0.01986 -0.00052 -0.01225 D51 0.01902 0.00374 0.00844 0.01096 0.01935 0.03837 D52 -3.11750 0.00745 0.01751 0.02046 0.03786 -3.07964 D53 -3.13313 0.00060 -0.00050 0.00843 0.00661 -3.12652 D54 0.01579 0.00228 -0.00647 0.02348 0.01601 0.03180 D55 -0.02496 -0.00434 0.00216 -0.02713 -0.02504 -0.04999 D56 3.12396 -0.00266 -0.00381 -0.01208 -0.01564 3.10832 D57 -0.00305 -0.00081 -0.01373 0.01251 -0.00124 -0.00429 D58 3.13820 0.00035 -0.00446 0.00701 0.00294 3.14114 D59 3.13334 -0.00456 -0.02221 0.00248 -0.02047 3.11287 D60 -0.00859 -0.00340 -0.01294 -0.00302 -0.01629 -0.02488 D61 -0.00734 -0.00191 0.00772 -0.01967 -0.01171 -0.01905 D62 3.14050 0.00001 0.01001 -0.01217 -0.00189 3.13861 D63 3.13460 -0.00308 -0.00182 -0.01410 -0.01591 3.11869 D64 -0.00075 -0.00116 0.00048 -0.00660 -0.00609 -0.00684 D65 0.00158 0.00140 0.00250 0.00359 0.00637 0.00795 D66 -3.13065 0.00169 0.00120 0.00774 0.00886 -3.12179 D67 3.13698 -0.00052 0.00012 -0.00376 -0.00331 3.13367 D68 0.00475 -0.00022 -0.00118 0.00039 -0.00082 0.00393 D69 0.01448 0.00192 -0.00709 0.01909 0.01177 0.02625 D70 -3.13447 0.00024 -0.00111 0.00380 0.00216 -3.13231 D71 -3.13636 0.00162 -0.00587 0.01509 0.00933 -3.12703 D72 -0.00213 -0.00007 0.00011 -0.00019 -0.00028 -0.00241 Item Value Threshold Converged? Maximum Force 0.102068 0.000450 NO RMS Force 0.017302 0.000300 NO Maximum Displacement 1.770701 0.001800 NO RMS Displacement 0.440966 0.001200 NO Predicted change in Energy=-1.358345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606200 0.088292 0.475749 2 6 0 -0.828000 0.071711 1.942394 3 6 0 0.459067 0.037440 2.666754 4 6 0 0.841410 0.031264 3.983890 5 6 0 0.229561 -0.045386 5.323816 6 6 0 1.030531 0.520328 6.336437 7 6 0 0.612161 0.534585 7.664306 8 6 0 -0.602087 -0.053717 8.014985 9 6 0 -1.382881 -0.653035 7.025632 10 6 0 -0.986370 -0.651959 5.688881 11 1 0 -1.593721 -1.125988 4.941248 12 1 0 -2.320380 -1.132970 7.289006 13 1 0 -0.931102 -0.053186 9.049554 14 1 0 1.238994 0.996759 8.420528 15 1 0 1.977742 0.974147 6.057186 16 1 0 1.922167 0.132924 4.093660 17 1 0 1.300407 0.108909 1.992808 18 8 0 -1.940177 0.064547 2.475240 19 6 0 -1.465619 0.102455 -0.576218 20 6 0 -2.916030 0.256165 -0.750497 21 6 0 -3.776107 1.027862 0.051317 22 6 0 -5.123181 1.085305 -0.298171 23 6 0 -5.629495 0.412151 -1.407157 24 6 0 -4.765559 -0.329397 -2.215283 25 6 0 -3.412958 -0.391942 -1.894171 26 1 0 -2.725966 -0.957517 -2.517496 27 1 0 -5.132078 -0.848551 -3.096205 28 1 0 -6.683396 0.469102 -1.658807 29 1 0 -5.796064 1.678226 0.314799 30 1 0 -3.368557 1.568934 0.896884 31 1 0 -0.973039 -0.066798 -1.533858 32 1 0 0.436856 -0.013423 0.185351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483414 0.000000 3 C 2.436776 1.477299 0.000000 4 C 3.795507 2.637475 1.371522 0.000000 5 C 4.921393 3.544878 2.668241 1.475003 0.000000 6 C 6.100262 4.791974 3.745174 2.410275 1.409605 7 C 7.304719 5.918496 5.024552 3.721740 2.441443 8 C 7.540574 6.078087 5.453250 4.282597 2.816754 9 C 6.637301 5.164539 4.782191 3.829874 2.421856 10 C 5.279132 3.819024 3.420206 2.591248 1.407016 11 H 4.731844 3.318725 3.277320 2.861053 2.153698 12 H 7.130944 5.680204 5.519094 4.719762 3.398090 13 H 8.581125 7.109006 6.533064 5.367484 3.902349 14 H 8.206677 6.862536 5.885108 4.557851 3.419743 15 H 6.214011 5.061432 3.831295 2.545356 2.152536 16 H 4.414058 3.492150 2.045933 1.091063 2.099997 17 H 2.436604 2.129329 1.080354 2.044777 3.502304 18 O 2.403752 1.233253 2.407027 3.164546 3.582489 19 C 1.358469 2.598251 3.771672 5.110972 6.140512 20 C 2.620530 3.412557 4.807985 6.048417 6.847112 21 C 3.333354 3.630665 5.075248 6.146527 6.707941 22 C 4.690001 4.949352 6.407050 7.417775 7.844555 23 C 5.374357 5.864277 7.335376 8.430959 8.935540 24 C 4.971558 5.740343 7.159998 8.366476 9.048199 25 C 3.704732 4.649323 5.998248 7.268448 8.092427 26 H 3.814006 4.955018 6.165291 7.481435 8.429312 27 H 5.841242 6.690250 8.078216 9.305073 10.014440 28 H 6.452415 6.885653 8.361314 9.415648 9.839242 29 H 5.430330 5.469151 6.881172 7.760848 8.023045 30 H 3.162321 3.128769 4.486493 5.442229 5.928761 31 H 2.048693 3.482032 4.439249 5.809249 6.962355 32 H 1.087493 2.166635 2.482023 3.820283 5.142744 6 7 8 9 10 6 C 0.000000 7 C 1.392291 0.000000 8 C 2.410912 1.394085 0.000000 9 C 2.770619 2.408015 1.395579 0.000000 10 C 2.421049 2.804549 2.432351 1.394320 0.000000 11 H 3.397588 3.877945 3.403082 2.147742 1.073561 12 H 3.856085 3.394317 2.155079 1.085637 2.138073 13 H 3.396753 2.155469 1.085626 2.158746 3.414046 14 H 2.147994 1.085539 2.158134 3.397319 3.890040 15 H 1.086803 2.154266 3.397793 3.857382 3.400857 16 H 2.444410 3.824520 4.667278 4.487486 3.408864 17 H 4.371408 5.728942 6.317638 5.754122 4.412394 18 O 4.893023 5.801876 5.700284 4.640212 3.427917 19 C 7.361398 8.509415 8.635905 7.639748 6.328529 20 C 8.116018 9.128776 9.071054 7.977805 6.783351 21 C 7.928688 8.801012 8.640846 7.562673 6.510496 22 C 9.066719 9.828452 9.531329 8.405342 7.481716 23 C 10.214250 11.012025 10.689650 9.501594 8.546619 24 C 10.365742 11.281517 11.048479 9.845902 8.767105 25 C 9.397858 10.412709 10.305667 9.151627 7.966091 26 H 9.730746 10.818436 10.782434 9.641986 8.394294 27 H 11.350168 12.275909 12.025437 10.795661 9.716135 28 H 11.109960 11.838491 11.438440 10.235924 9.364902 29 H 9.176233 9.817765 9.448275 8.363388 7.579161 30 H 7.073916 7.919217 7.807286 6.814809 5.793998 31 H 8.142515 9.353114 9.556054 8.589326 7.246416 32 H 6.202677 7.501054 7.898367 7.107039 5.720327 11 12 13 14 15 11 H 0.000000 12 H 2.457652 0.000000 13 H 4.297459 2.489088 0.000000 14 H 4.963438 4.299445 2.491460 0.000000 15 H 4.290831 4.942790 4.297797 2.476216 0.000000 16 H 3.829455 5.460030 5.721596 4.464831 2.136861 17 H 4.312104 6.534683 7.402944 6.489039 4.210295 18 O 2.760181 4.975032 6.652345 6.806070 5.385888 19 C 5.654017 8.007412 9.641858 9.436956 7.524535 20 C 6.004565 8.180348 10.003831 10.095563 8.414811 21 C 5.771767 7.692365 9.499000 9.756838 8.317459 22 C 6.693162 8.386995 10.307747 10.793554 9.530269 23 C 7.678254 9.431908 11.473197 12.004220 10.672502 24 C 7.868358 9.846631 11.902770 12.285512 10.751980 25 C 7.111357 9.277585 11.226731 11.400094 9.703088 26 H 7.546073 9.816454 11.740358 11.797477 9.969020 27 H 8.786216 10.762860 12.876346 13.290254 11.732704 28 H 8.485860 10.082951 12.166786 12.831043 11.610638 29 H 6.850353 8.283886 10.147000 10.754500 9.690345 30 H 5.173928 7.018418 8.662477 8.840935 7.454220 31 H 6.590457 8.988603 10.583504 10.252513 8.210640 32 H 5.289574 7.701795 8.969225 8.335588 6.150453 16 17 18 19 20 16 H 0.000000 17 H 2.191060 0.000000 18 O 4.188276 3.276598 0.000000 19 C 5.769383 3.775028 3.088372 0.000000 20 C 6.847568 5.032469 3.375557 1.468908 0.000000 21 C 7.043562 5.512246 3.189674 2.566814 1.406469 22 C 8.356562 6.889443 4.343418 3.797508 2.400748 23 C 9.346901 7.724976 5.367020 4.257257 2.796145 24 C 9.205552 7.395681 5.489899 3.709803 2.430893 25 C 8.036987 6.129866 4.633489 2.402822 1.405337 26 H 8.154850 6.139364 5.156500 2.545697 2.152077 27 H 10.120268 8.257824 6.485599 4.549469 3.410809 28 H 10.356621 8.786646 6.304930 5.341500 3.881162 29 H 8.731485 7.459113 4.705245 4.693582 3.384037 30 H 6.346122 5.013177 2.606657 2.818113 2.154532 31 H 6.331750 4.199619 4.126194 1.090117 2.119711 32 H 4.183593 2.006885 3.301508 2.052517 3.491465 21 22 23 24 25 21 C 0.000000 22 C 1.392857 0.000000 23 C 2.437477 1.392602 0.000000 24 C 2.821107 2.409273 1.396190 0.000000 25 C 2.435702 2.766648 2.407652 1.391602 0.000000 26 H 3.412232 3.852943 3.396958 2.155414 1.086447 27 H 3.907235 3.401305 2.165566 1.086223 2.146801 28 H 3.418928 2.159932 1.085024 2.150666 3.390068 29 H 2.138369 1.086304 2.143787 3.390251 3.852835 30 H 1.083438 2.177328 3.429080 3.903954 3.411304 31 H 3.401213 4.480843 4.682738 3.862190 2.487720 32 H 4.341808 5.688146 6.286319 5.738293 4.391896 26 27 28 29 30 26 H 0.000000 27 H 2.477126 0.000000 28 H 4.293465 2.491769 0.000000 29 H 4.939082 4.296560 2.478801 0.000000 30 H 4.295796 4.989890 4.327741 2.498711 0.000000 31 H 2.198563 4.511061 5.736809 5.451991 3.784525 32 H 4.266162 6.517597 7.371006 6.459700 4.182260 31 32 31 H 0.000000 32 H 2.224034 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269085 1.876542 -0.004648 2 6 0 0.072819 0.999550 0.014011 3 6 0 -1.166588 1.803222 -0.005870 4 6 0 -2.510533 1.529980 -0.020788 5 6 0 -3.414951 0.368644 0.073873 6 6 0 -4.670671 0.588522 -0.527631 7 6 0 -5.652148 -0.398980 -0.531391 8 6 0 -5.412470 -1.617101 0.102807 9 6 0 -4.187469 -1.828829 0.736987 10 6 0 -3.187640 -0.857049 0.726330 11 1 0 -2.254368 -1.031681 1.227370 12 1 0 -3.996457 -2.765046 1.252371 13 1 0 -6.175978 -2.388839 0.110567 14 1 0 -6.602330 -0.210707 -1.021395 15 1 0 -4.852712 1.541567 -1.017231 16 1 0 -3.106917 2.432082 -0.165551 17 1 0 -0.958533 2.858475 -0.107447 18 8 0 0.116817 -0.231958 0.062672 19 6 0 2.599739 1.604155 0.019925 20 6 0 3.430473 0.396493 -0.075587 21 6 0 3.136737 -0.762447 -0.816352 22 6 0 4.072531 -1.794112 -0.818958 23 6 0 5.274470 -1.704938 -0.121297 24 6 0 5.572681 -0.540642 0.589218 25 6 0 4.659336 0.509262 0.596834 26 1 0 4.879928 1.425346 1.137663 27 1 0 6.511237 -0.438751 1.126443 28 1 0 5.987585 -2.522585 -0.135436 29 1 0 3.855175 -2.693798 -1.387622 30 1 0 2.210942 -0.812324 -1.376936 31 1 0 3.215456 2.490455 0.173945 32 1 0 1.040019 2.937841 0.057113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1251984 0.1479647 0.1346920 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1079.1219858480 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.65D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.007609 0.008515 0.006231 Ang= -1.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.002306 0.006451 -0.009572 Ang= 1.35 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) = -726.723876874 A.U. after 15 cycles NFock= 15 Conv=0.78D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1465118880 words. Actual scratch disk usage= 1451659936 words. GetIJB would need an additional 58487966 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174817205D+00 E2= -0.3117643552D+00 alpha-beta T2 = 0.6135499694D+00 E2= -0.1696726417D+01 beta-beta T2 = 0.1174817205D+00 E2= -0.3117643552D+00 ANorm= 0.1359600460D+01 E2 = -0.2320255128D+01 EUMP2 = -0.72904413200186D+03 IDoAtm=11111111111111111111111111111111 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=3.45D-03 Max=9.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=3.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.25D-04 Max=1.75D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.15D-04 Max=9.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.88D-05 Max=1.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.37D-05 Max=2.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.32D-05 Max=5.66D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.81D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.75D-06 Max=4.93D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.88D-07 Max=2.39D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-07 Max=6.00D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.11D-08 Max=1.25D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-08 Max=5.19D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.56D-09 Max=2.53D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.81D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.19D-09 Max=3.69D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.33D-10 Max=6.41D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.05D-10 Max=2.19D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.61D-11 Max=7.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001848077 0.000483548 -0.004906622 2 6 0.001079923 -0.000964841 -0.000834003 3 6 0.005692423 0.000536123 0.016507688 4 6 -0.004183815 -0.001999842 -0.006929733 5 6 0.001078303 0.002782911 -0.005681299 6 6 -0.003779927 -0.000054378 0.002312862 7 6 0.001716052 0.001031736 -0.001470319 8 6 0.000101767 -0.000438079 -0.000561022 9 6 -0.002738792 -0.001443549 -0.002243765 10 6 0.007426354 0.005140114 0.000870752 11 1 -0.006086278 -0.001960241 -0.007790990 12 1 -0.001176360 -0.000344198 0.001173539 13 1 -0.000628471 -0.000353328 0.000996787 14 1 0.000589117 0.000350569 0.001318991 15 1 0.001284558 0.000593047 0.001380394 16 1 0.001137841 -0.000944831 -0.002685354 17 1 0.005720691 0.000715532 -0.001252098 18 8 -0.008427362 0.000535301 0.005735804 19 6 0.000345714 0.001757668 0.002909602 20 6 0.009107759 -0.002844350 0.002122124 21 6 0.004878462 -0.007305376 -0.007342245 22 6 -0.003050044 0.006865914 0.008716110 23 6 0.002008712 -0.003189408 -0.004430041 24 6 0.001484935 -0.000943073 -0.000189054 25 6 -0.006908426 0.001187606 0.000999273 26 1 -0.000104903 -0.000848018 -0.001361997 27 1 -0.001556737 -0.000049453 -0.000467481 28 1 -0.001722519 0.001070072 0.001011109 29 1 -0.001102997 0.000827839 0.000572402 30 1 -0.002280019 -0.000676500 0.002879447 31 1 0.002092551 0.001945745 -0.000943373 32 1 -0.000150436 -0.001464260 -0.000417491 ------------------------------------------------------------------- Cartesian Forces: Max 0.016507688 RMS 0.003716446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033917391 RMS 0.007146528 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 4 DE= 7.31D-03 DEPred=-1.36D-02 R=-5.38D-01 Trust test=-5.38D-01 RLast= 4.49D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68135. Iteration 1 RMS(Cart)= 0.28480244 RMS(Int)= 0.00952140 Iteration 2 RMS(Cart)= 0.10297966 RMS(Int)= 0.00087219 Iteration 3 RMS(Cart)= 0.00182422 RMS(Int)= 0.00007171 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00007171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80325 0.00098 -0.02504 0.00000 -0.02504 2.77821 R2 2.56713 -0.00551 -0.00006 0.00000 -0.00006 2.56708 R3 2.05506 0.00010 0.00398 0.00000 0.00398 2.05904 R4 2.79169 0.00329 0.00786 0.00000 0.00786 2.79955 R5 2.33051 0.01008 0.03054 0.00000 0.03054 2.36105 R6 2.59180 -0.02002 -0.02183 0.00000 -0.02183 2.56997 R7 2.04157 0.00528 0.01618 0.00000 0.01618 2.05775 R8 2.78735 -0.00816 -0.02991 0.00000 -0.02991 2.75744 R9 2.06181 0.00077 0.00426 0.00000 0.00426 2.06607 R10 2.66377 0.00144 0.00223 0.00000 0.00222 2.66598 R11 2.65887 -0.00265 0.00247 0.00000 0.00246 2.66133 R12 2.63105 0.00043 -0.00021 0.00000 -0.00022 2.63083 R13 2.05376 0.00101 0.00505 0.00000 0.00505 2.05881 R14 2.63444 0.00310 0.00566 0.00000 0.00566 2.64010 R15 2.05137 0.00141 0.00256 0.00000 0.00256 2.05393 R16 2.63726 0.00148 0.00591 0.00000 0.00592 2.64319 R17 2.05154 0.00114 0.00244 0.00000 0.00244 2.05398 R18 2.63488 -0.00059 -0.00252 0.00000 -0.00251 2.63237 R19 2.05156 0.00145 0.00221 0.00000 0.00221 2.05377 R20 2.02874 0.00973 0.01618 0.00000 0.01618 2.04492 R21 2.77583 -0.00166 -0.02547 0.00000 -0.02547 2.75037 R22 2.06002 0.00147 0.00551 0.00000 0.00551 2.06554 R23 2.65784 -0.00127 -0.00496 0.00000 -0.00501 2.65283 R24 2.65570 0.00406 0.01465 0.00000 0.01465 2.67035 R25 2.63212 0.00059 0.00768 0.00000 0.00764 2.63976 R26 2.04740 0.00105 0.00565 0.00000 0.00565 2.05305 R27 2.63164 0.00324 0.01601 0.00000 0.01602 2.64765 R28 2.05282 0.00146 -0.00202 0.00000 -0.00202 2.05080 R29 2.63842 0.00152 0.00118 0.00000 0.00122 2.63963 R30 2.05040 0.00149 0.00421 0.00000 0.00421 2.05461 R31 2.62975 0.00208 -0.00248 0.00000 -0.00245 2.62730 R32 2.05266 0.00093 0.00218 0.00000 0.00218 2.05485 R33 2.05309 0.00116 0.00661 0.00000 0.00661 2.05970 A1 2.30655 -0.02165 -0.01437 0.00000 -0.01425 2.29230 A2 1.98929 0.01145 0.00979 0.00000 0.00990 1.99919 A3 1.98338 0.01019 0.00691 0.00000 0.00702 1.99040 A4 1.93347 0.02117 0.06146 0.00000 0.06148 1.99495 A5 2.16770 -0.00879 -0.01999 0.00000 -0.01998 2.14772 A6 2.18182 -0.01237 -0.04135 0.00000 -0.04133 2.14049 A7 2.36580 -0.03268 -0.09325 0.00000 -0.09325 2.27255 A8 1.95096 0.01911 0.05461 0.00000 0.05461 2.00557 A9 1.96306 0.01354 0.03919 0.00000 0.03919 2.00225 A10 2.42950 -0.03392 -0.05956 0.00000 -0.05956 2.36994 A11 1.95232 0.01418 0.00976 0.00000 0.00976 1.96208 A12 1.90111 0.01974 0.04984 0.00000 0.04984 1.95095 A13 1.97798 0.01887 0.04620 0.00000 0.04625 2.02423 A14 2.23519 -0.02068 -0.03496 0.00000 -0.03489 2.20030 A15 2.06881 0.00186 -0.01049 0.00000 -0.01048 2.05832 A16 2.11589 -0.00209 0.00350 0.00000 0.00351 2.11940 A17 2.06944 0.00277 0.01487 0.00000 0.01493 2.08437 A18 2.09749 -0.00066 -0.01939 0.00000 -0.01933 2.07816 A19 2.09130 -0.00017 0.00224 0.00000 0.00224 2.09354 A20 2.08891 0.00054 0.00056 0.00000 0.00058 2.08949 A21 2.10294 -0.00037 -0.00281 0.00000 -0.00279 2.10015 A22 2.08312 0.00102 -0.00189 0.00000 -0.00188 2.08124 A23 2.09842 -0.00006 0.00272 0.00000 0.00272 2.10114 A24 2.10161 -0.00095 -0.00080 0.00000 -0.00080 2.10080 A25 2.11790 -0.00228 -0.00724 0.00000 -0.00723 2.11067 A26 2.09555 0.00025 -0.00420 0.00000 -0.00420 2.09135 A27 2.06974 0.00204 0.01142 0.00000 0.01142 2.08116 A28 2.08844 0.00170 0.01380 0.00000 0.01379 2.10223 A29 2.09274 -0.00177 -0.00139 0.00000 -0.00137 2.09137 A30 2.10184 0.00009 -0.01265 0.00000 -0.01264 2.08920 A31 2.37120 -0.02241 -0.01717 0.00000 -0.01716 2.35404 A32 1.97446 0.00997 -0.00599 0.00000 -0.00598 1.96847 A33 1.93713 0.01245 0.02340 0.00000 0.02341 1.96054 A34 2.20631 -0.01383 -0.01803 0.00000 -0.01795 2.18836 A35 1.97953 0.01803 0.05872 0.00000 0.05877 2.03830 A36 2.09526 -0.00413 -0.03955 0.00000 -0.03954 2.05572 A37 2.06122 0.00716 0.04893 0.00000 0.04886 2.11008 A38 2.08163 -0.00108 0.02042 0.00000 0.02046 2.10209 A39 2.14008 -0.00605 -0.06927 0.00000 -0.06923 2.07085 A40 2.13117 -0.00481 -0.02732 0.00000 -0.02735 2.10382 A41 2.07144 0.00270 -0.00009 0.00000 -0.00007 2.07137 A42 2.08057 0.00210 0.02737 0.00000 0.02738 2.10795 A43 2.08597 0.00073 -0.00695 0.00000 -0.00690 2.07908 A44 2.10885 -0.00211 -0.00760 0.00000 -0.00762 2.10123 A45 2.08825 0.00138 0.01459 0.00000 0.01457 2.10282 A46 2.08490 0.00099 0.01495 0.00000 0.01503 2.09993 A47 2.11118 -0.00186 -0.01572 0.00000 -0.01576 2.09542 A48 2.08705 0.00087 0.00080 0.00000 0.00076 2.08781 A49 2.10685 0.00009 0.01038 0.00000 0.01043 2.11728 A50 2.07532 0.00110 0.01148 0.00000 0.01147 2.08679 A51 2.10089 -0.00118 -0.02178 0.00000 -0.02179 2.07911 D1 3.12496 -0.00002 0.00853 0.00000 0.00850 3.13346 D2 0.00337 -0.00059 -0.00392 0.00000 -0.00390 -0.00053 D3 0.08698 -0.00092 -0.03618 0.00000 -0.03619 0.05078 D4 -3.03461 -0.00149 -0.04862 0.00000 -0.04860 -3.08321 D5 0.14562 -0.00350 -0.05799 0.00000 -0.05797 0.08764 D6 -2.96178 -0.00443 -0.07282 0.00000 -0.07285 -3.03463 D7 -3.09931 -0.00254 -0.01335 0.00000 -0.01332 -3.11263 D8 0.07648 -0.00347 -0.02818 0.00000 -0.02820 0.04828 D9 3.12122 -0.00043 -0.00697 0.00000 -0.00699 3.11422 D10 0.07747 -0.00150 -0.01874 0.00000 -0.01876 0.05871 D11 -0.04057 0.00020 0.00562 0.00000 0.00564 -0.03493 D12 -3.08432 -0.00087 -0.00615 0.00000 -0.00613 -3.09045 D13 0.10292 -0.00297 -0.03676 0.00000 -0.03676 0.06616 D14 -3.01067 -0.00383 -0.04012 0.00000 -0.04013 -3.05080 D15 -3.13700 -0.00169 -0.02438 0.00000 -0.02438 3.12181 D16 0.03260 -0.00256 -0.02775 0.00000 -0.02775 0.00485 D17 -2.71690 -0.00248 -0.02305 0.00000 -0.02308 -2.73997 D18 0.47895 -0.00381 -0.04876 0.00000 -0.04873 0.43022 D19 0.39722 -0.00166 -0.02010 0.00000 -0.02013 0.37710 D20 -2.69011 -0.00299 -0.04581 0.00000 -0.04578 -2.73590 D21 -3.13968 0.00054 -0.01954 0.00000 -0.01926 3.12425 D22 0.03086 -0.00011 0.00594 0.00000 0.00606 0.03692 D23 -0.04670 0.00089 0.00319 0.00000 0.00319 -0.04351 D24 3.12383 0.00024 0.02867 0.00000 0.02851 -3.13084 D25 3.11034 0.00103 0.01574 0.00000 0.01598 3.12632 D26 -0.01183 -0.00012 0.02632 0.00000 0.02650 0.01467 D27 0.02546 -0.00076 -0.01160 0.00000 -0.01163 0.01383 D28 -3.09671 -0.00191 -0.00102 0.00000 -0.00111 -3.09782 D29 0.03318 -0.00033 0.00586 0.00000 0.00592 0.03911 D30 -3.11763 -0.00053 0.01905 0.00000 0.01907 -3.09856 D31 -3.13781 0.00039 -0.01875 0.00000 -0.01875 3.12662 D32 -0.00544 0.00019 -0.00556 0.00000 -0.00560 -0.01105 D33 0.00191 -0.00041 -0.00610 0.00000 -0.00615 -0.00425 D34 3.13330 -0.00002 0.00345 0.00000 0.00341 3.13671 D35 -3.13039 -0.00022 -0.01938 0.00000 -0.01940 3.13340 D36 0.00100 0.00017 -0.00983 0.00000 -0.00983 -0.00883 D37 -0.02289 0.00049 -0.00220 0.00000 -0.00224 -0.02513 D38 3.11902 0.00073 0.00227 0.00000 0.00230 3.12132 D39 3.12892 0.00010 -0.01176 0.00000 -0.01182 3.11710 D40 -0.01235 0.00034 -0.00729 0.00000 -0.00729 -0.01963 D41 0.00882 0.00012 0.01124 0.00000 0.01128 0.02011 D42 3.13090 0.00126 0.00083 0.00000 0.00090 3.13180 D43 -3.13309 -0.00012 0.00677 0.00000 0.00677 -3.12631 D44 -0.01102 0.00102 -0.00363 0.00000 -0.00361 -0.01462 D45 0.55995 -0.00342 -0.07075 0.00000 -0.07061 0.48935 D46 -2.65163 -0.00227 -0.04507 0.00000 -0.04517 -2.69681 D47 -2.61532 -0.00252 -0.05628 0.00000 -0.05618 -2.67150 D48 0.45628 -0.00137 -0.03060 0.00000 -0.03075 0.42553 D49 3.10575 0.00104 0.02380 0.00000 0.02407 3.12982 D50 -0.01225 -0.00001 0.01989 0.00000 0.02020 0.00795 D51 0.03837 -0.00094 -0.00508 0.00000 -0.00518 0.03319 D52 -3.07964 -0.00199 -0.00898 0.00000 -0.00905 -3.08868 D53 -3.12652 0.00030 -0.00498 0.00000 -0.00482 -3.13135 D54 0.03180 -0.00005 -0.01712 0.00000 -0.01692 0.01488 D55 -0.04999 0.00086 0.01914 0.00000 0.01918 -0.03081 D56 3.10832 0.00051 0.00700 0.00000 0.00709 3.11541 D57 -0.00429 0.00036 -0.01234 0.00000 -0.01233 -0.01662 D58 3.14114 -0.00002 -0.00629 0.00000 -0.00625 3.13489 D59 3.11287 0.00153 -0.00738 0.00000 -0.00727 3.10560 D60 -0.02488 0.00115 -0.00133 0.00000 -0.00119 -0.02608 D61 -0.01905 0.00028 0.01539 0.00000 0.01543 -0.00361 D62 3.13861 -0.00016 0.01090 0.00000 0.01095 -3.13362 D63 3.11869 0.00066 0.00909 0.00000 0.00917 3.12786 D64 -0.00684 0.00022 0.00460 0.00000 0.00469 -0.00215 D65 0.00795 -0.00045 -0.00194 0.00000 -0.00185 0.00610 D66 -3.12179 -0.00027 -0.00489 0.00000 -0.00478 -3.12656 D67 3.13367 -0.00005 0.00237 0.00000 0.00243 3.13610 D68 0.00393 0.00013 -0.00058 0.00000 -0.00050 0.00343 D69 0.02625 -0.00001 -0.01483 0.00000 -0.01473 0.01152 D70 -3.13231 0.00036 -0.00253 0.00000 -0.00237 -3.13468 D71 -3.12703 -0.00021 -0.01199 0.00000 -0.01193 -3.13896 D72 -0.00241 0.00016 0.00030 0.00000 0.00043 -0.00198 Item Value Threshold Converged? Maximum Force 0.033917 0.000450 NO RMS Force 0.007147 0.000300 NO Maximum Displacement 1.336914 0.001800 NO RMS Displacement 0.384422 0.001200 NO Predicted change in Energy=-9.183591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397881 0.056527 0.384530 2 6 0 -0.514866 0.043725 1.849976 3 6 0 0.782077 0.002842 2.564806 4 6 0 1.050307 0.010045 3.898039 5 6 0 0.259414 -0.010397 5.124117 6 6 0 0.892018 0.502208 6.276220 7 6 0 0.234680 0.555980 7.502257 8 6 0 -1.063394 0.053095 7.620373 9 6 0 -1.688565 -0.495752 6.495949 10 6 0 -1.046665 -0.519392 5.259897 11 1 0 -1.545297 -0.957129 4.405062 12 1 0 -2.690988 -0.906811 6.581542 13 1 0 -1.581506 0.087340 8.575245 14 1 0 0.734291 0.993263 8.362786 15 1 0 1.898653 0.911303 6.196906 16 1 0 2.122079 0.062940 4.107453 17 1 0 1.660917 0.045244 1.923260 18 8 0 -1.612791 0.057424 2.446139 19 6 0 -1.343028 0.082921 -0.590845 20 6 0 -2.793683 0.198776 -0.612249 21 6 0 -3.571419 0.851403 0.357242 22 6 0 -4.961433 0.918216 0.235878 23 6 0 -5.607651 0.350302 -0.869968 24 6 0 -4.843075 -0.281018 -1.853839 25 6 0 -3.459903 -0.349872 -1.731156 26 1 0 -2.881758 -0.841358 -2.513568 27 1 0 -5.327601 -0.714621 -2.725398 28 1 0 -6.689024 0.410171 -0.965696 29 1 0 -5.527986 1.426218 1.009626 30 1 0 -3.099291 1.331468 1.209858 31 1 0 -0.919947 -0.021922 -1.593210 32 1 0 0.623246 -0.015904 0.011330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470163 0.000000 3 C 2.479674 1.481457 0.000000 4 C 3.800546 2.577880 1.359967 0.000000 5 C 4.785415 3.364883 2.612169 1.459176 0.000000 6 C 6.047684 4.667030 3.746472 2.433726 1.410778 7 C 7.163213 5.724727 4.998402 3.735462 2.444779 8 C 7.266384 5.796417 5.382104 4.280812 2.825800 9 C 6.270591 4.822206 4.669749 3.808725 2.431484 10 C 4.951949 3.496780 3.298567 2.555827 1.408317 11 H 4.302178 2.931204 3.118454 2.815964 2.161093 12 H 6.677522 5.294028 5.387375 4.694581 3.410648 13 H 8.275851 6.809468 6.459028 5.367370 3.912649 14 H 8.112450 6.699157 5.882159 4.582635 3.423714 15 H 6.307806 5.047134 3.906942 2.610890 2.165066 16 H 4.495597 3.471318 2.044255 1.093319 2.123323 17 H 2.570304 2.177017 1.088916 2.067326 3.494681 18 O 2.392956 1.249414 2.398427 3.033537 3.268228 19 C 1.358439 2.577789 3.805340 5.087578 5.936103 20 C 2.598783 3.358511 4.787288 5.929129 6.501619 21 C 3.271684 3.496157 4.954424 5.882642 6.175847 22 C 4.646570 4.810614 6.264960 7.097691 7.212105 23 C 5.366729 5.781742 7.262715 8.196223 8.395333 24 C 4.988385 5.705882 7.158724 8.240192 8.648728 25 C 3.743964 4.653242 6.047651 7.222144 7.806621 26 H 3.921073 5.042426 6.318721 7.569328 8.300102 27 H 5.879495 6.683678 8.113518 9.223490 9.660515 28 H 6.444118 6.795772 8.273313 9.149495 9.248973 29 H 5.346473 5.267717 6.652929 7.322732 7.244784 30 H 3.099073 2.957581 4.320433 5.117776 5.329440 31 H 2.046989 3.467554 4.492949 5.834102 6.820081 32 H 1.089598 2.163209 2.558479 3.910187 5.125719 6 7 8 9 10 6 C 0.000000 7 C 1.392175 0.000000 8 C 2.414971 1.397083 0.000000 9 C 2.775539 2.411983 1.398714 0.000000 10 C 2.415590 2.797579 2.428964 1.392989 0.000000 11 H 3.401676 3.879488 3.404557 2.145974 1.082123 12 H 3.862187 3.398088 2.156305 1.086806 2.144909 13 H 3.402345 2.160893 1.086919 2.162158 3.412581 14 H 2.149365 1.086894 2.160269 3.401834 3.884308 15 H 1.089478 2.144528 3.396542 3.864888 3.405844 16 H 2.531710 3.915361 4.742145 4.531893 3.421721 17 H 4.443904 5.781021 6.314984 5.693961 4.333932 18 O 4.597980 5.406110 5.203321 4.088118 2.927533 19 C 7.233797 8.259010 8.216032 7.118772 5.889125 20 C 7.818406 8.668551 8.413749 7.227042 6.168463 21 C 7.421490 8.100920 7.725319 6.560769 5.682384 22 C 8.421502 8.940418 8.394874 7.204129 6.529387 23 C 9.661096 10.211233 9.634547 8.386405 7.689877 24 C 9.980110 10.678047 10.205798 8.928382 8.066894 25 C 9.153323 9.986311 9.662128 8.416898 7.397788 26 H 9.659551 10.582130 10.334566 9.094754 7.993621 27 H 11.008790 11.711461 11.216408 9.915832 9.062530 28 H 10.484561 10.939157 10.271115 9.027815 8.453302 29 H 8.355074 8.724671 8.094444 6.966697 6.475526 30 H 6.502787 7.163171 6.846445 5.768158 4.903241 31 H 8.092334 9.186656 9.215005 8.139397 6.872308 32 H 6.292020 7.522766 7.794039 6.901087 5.530782 11 12 13 14 15 11 H 0.000000 12 H 2.460123 0.000000 13 H 4.299145 2.488803 0.000000 14 H 4.966299 4.302981 2.495746 0.000000 15 H 4.308425 4.951594 4.294987 2.460384 0.000000 16 H 3.818213 5.497921 5.803301 4.571577 2.266154 17 H 4.176589 6.445547 7.400269 6.574562 4.366993 18 O 2.207091 4.381074 6.129258 6.433607 5.208416 19 C 5.107025 7.364760 9.169192 9.236421 7.567581 20 C 5.297923 7.278976 9.267784 9.676211 8.300018 21 C 4.874506 6.527510 8.489942 9.091094 8.001684 22 C 5.706926 6.982342 9.036554 9.924391 9.088162 23 C 6.785134 8.100139 10.270883 11.219509 10.324729 24 C 7.106779 8.728043 10.933403 11.709407 10.568208 25 C 6.456597 8.366740 10.485295 11.012853 9.651883 26 H 7.047480 9.097346 11.203343 11.607614 10.089425 27 H 8.075153 9.675112 11.932346 12.751910 11.596115 28 H 7.561249 8.641732 10.826842 11.935919 11.193846 29 H 5.750751 6.673667 8.637470 9.668119 9.073476 30 H 4.226334 5.833660 7.622365 8.122506 7.072950 31 H 6.102864 8.411075 10.190539 10.143420 8.336745 32 H 4.989324 7.412526 8.843767 8.412940 6.383394 16 17 18 19 20 16 H 0.000000 17 H 2.232416 0.000000 18 O 4.087694 3.315225 0.000000 19 C 5.837925 3.917375 3.049048 0.000000 20 C 6.816065 5.127946 3.281497 1.455431 0.000000 21 C 6.863066 5.520837 2.971552 2.540701 1.403819 22 C 8.117680 6.889475 4.103611 3.804477 2.436402 23 C 9.198153 7.792770 5.200121 4.282103 2.829805 24 C 9.174348 7.528268 5.388793 3.738707 2.443717 25 C 8.088157 6.303464 4.585576 2.443108 1.413087 26 H 8.348296 6.411505 5.197767 2.630369 2.169020 27 H 10.138549 8.427739 6.414099 4.590121 3.423512 28 H 10.173148 8.843119 6.126434 5.369104 3.917052 29 H 8.365318 7.377136 4.389296 4.677587 3.407859 30 H 6.104746 4.982257 2.315440 2.808177 2.167132 31 H 6.462096 4.362445 4.099107 1.093035 2.126471 32 H 4.362446 2.176229 3.306589 2.058790 3.479992 21 22 23 24 25 21 C 0.000000 22 C 1.396901 0.000000 23 C 2.429689 1.401078 0.000000 24 C 2.790764 2.412278 1.396833 0.000000 25 C 2.411826 2.780623 2.417584 1.390308 0.000000 26 H 3.403325 3.870478 3.398818 2.143825 1.089944 27 H 3.878050 3.401380 2.157570 1.087379 2.147057 28 H 3.415305 2.164823 1.087251 2.161959 3.404529 29 H 2.141067 1.085234 2.167214 3.403408 3.865662 30 H 1.086426 2.141726 3.402975 3.876484 3.406832 31 H 3.405476 4.534649 4.757752 3.940303 2.564753 32 H 4.297335 5.666714 6.303560 5.781851 4.451954 26 27 28 29 30 26 H 0.000000 27 H 2.458268 0.000000 28 H 4.296220 2.493026 0.000000 29 H 4.955534 4.309727 2.506443 0.000000 30 H 4.316526 4.963677 4.297442 2.438776 0.000000 31 H 2.316730 4.603161 5.819169 5.486883 3.799789 32 H 4.397902 6.587144 7.389547 6.396402 4.136322 31 32 31 H 0.000000 32 H 2.226214 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242364 2.086452 -0.025880 2 6 0 0.005680 1.292451 0.013555 3 6 0 -1.237002 2.098956 0.011176 4 6 0 -2.538864 1.705683 0.012665 5 6 0 -3.246443 0.431549 0.084155 6 6 0 -4.557365 0.422563 -0.437089 7 6 0 -5.327475 -0.737184 -0.445287 8 6 0 -4.822059 -1.914034 0.112761 9 6 0 -3.539281 -1.909984 0.670314 10 6 0 -2.752857 -0.760420 0.648902 11 1 0 -1.766745 -0.777008 1.094207 12 1 0 -3.144171 -2.815150 1.123867 13 1 0 -5.418984 -2.822368 0.114258 14 1 0 -6.319073 -0.722400 -0.890095 15 1 0 -4.960011 1.328560 -0.888761 16 1 0 -3.229097 2.548325 -0.081566 17 1 0 -1.086079 3.173734 -0.077214 18 8 0 -0.001444 0.043722 0.054319 19 6 0 2.548550 1.713312 -0.027506 20 6 0 3.253012 0.440953 -0.083335 21 6 0 2.769786 -0.729871 -0.688621 22 6 0 3.533419 -1.899520 -0.699459 23 6 0 4.809631 -1.921939 -0.121707 24 6 0 5.311885 -0.756846 0.462624 25 6 0 4.550306 0.406245 0.475806 26 1 0 4.963891 1.306003 0.931175 27 1 0 6.306108 -0.753302 0.902966 28 1 0 5.404914 -2.831602 -0.138042 29 1 0 3.122106 -2.785702 -1.171939 30 1 0 1.798416 -0.737419 -1.175145 31 1 0 3.231746 2.563456 0.044765 32 1 0 1.088814 3.164900 -0.001466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9750999 0.1717817 0.1496060 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1099.2945078686 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002357 0.002718 0.002775 Ang= -0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005129 -0.005816 -0.003519 Ang= 0.98 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) = -726.731799476 A.U. after 12 cycles NFock= 12 Conv=0.68D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1520751160 words. Actual scratch disk usage= 1507347000 words. GetIJB would need an additional 58536534 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1179511955D+00 E2= -0.3125904503D+00 alpha-beta T2 = 0.6141493148D+00 E2= -0.1697989648D+01 beta-beta T2 = 0.1179511955D+00 E2= -0.3125904503D+00 ANorm= 0.1360166058D+01 E2 = -0.2323170548D+01 EUMP2 = -0.72905497002396D+03 IDoAtm=11111111111111111111111111111111 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=3.52D-03 Max=9.89D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.13D-03 Max=3.35D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.74D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.44D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.68D-05 Max=2.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.65D-05 Max=2.16D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.42D-05 Max=6.20D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.99D-06 Max=2.09D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=5.41D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.39D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-07 Max=6.21D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.41D-08 Max=9.34D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-08 Max=3.16D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.22D-09 Max=1.70D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.98D-09 Max=8.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.94D-10 Max=3.78D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.09D-10 Max=9.67D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.02D-10 Max=2.18D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.84D-11 Max=7.59D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.004210257 0.002017315 -0.005553314 2 6 -0.012387427 -0.000076380 0.012714737 3 6 -0.002140099 -0.000101443 -0.000656467 4 6 0.006349512 -0.000525546 -0.003518230 5 6 -0.004755778 0.001427265 0.004211299 6 6 0.000164978 0.002620948 -0.000384000 7 6 -0.001416254 0.000025429 -0.000176626 8 6 0.000387093 -0.000143578 -0.001864606 9 6 0.001097274 0.000968910 0.002000732 10 6 0.000787010 -0.003342645 -0.001785099 11 1 -0.000009490 0.001584965 -0.000938745 12 1 -0.000499613 -0.000051461 -0.000135422 13 1 -0.000060881 -0.000207914 0.000393525 14 1 0.000350977 -0.000551391 0.000568399 15 1 0.000237467 -0.001251925 -0.000539764 16 1 -0.000407460 0.000201251 0.000616539 17 1 -0.000346301 -0.000595375 -0.000042503 18 8 0.008173426 0.000250982 -0.006146562 19 6 0.006203900 -0.000178481 -0.003098051 20 6 -0.008904124 -0.002816833 -0.000986794 21 6 -0.001770780 0.004425458 0.006012347 22 6 0.002991184 -0.002234198 -0.005114848 23 6 0.002319884 0.001671720 0.003860538 24 6 -0.002558497 -0.000252455 -0.000338679 25 6 0.003267237 0.000623977 0.000547595 26 1 0.000589419 0.000370835 0.000955762 27 1 -0.000094756 -0.000164882 -0.000044391 28 1 -0.000100654 -0.000278636 -0.000019903 29 1 -0.001860756 0.000696774 0.000097893 30 1 0.001144585 -0.003447054 -0.001246278 31 1 -0.000696937 0.000236023 -0.000153895 32 1 -0.000264396 -0.000901653 0.000764809 ------------------------------------------------------------------- Cartesian Forces: Max 0.012714737 RMS 0.003083794 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 0.010112513 RMS 0.002091714 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 6 4 7 ITU= 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02420 0.02435 0.02442 0.02447 0.02502 Eigenvalues --- 0.02513 0.02522 0.02525 0.02604 0.02622 Eigenvalues --- 0.02682 0.02706 0.02729 0.02735 0.02740 Eigenvalues --- 0.02773 0.02778 0.02787 0.02798 0.02814 Eigenvalues --- 0.02838 0.02873 0.02887 0.02900 0.02950 Eigenvalues --- 0.02974 0.03040 0.03083 0.03391 0.14851 Eigenvalues --- 0.15981 0.15993 0.15994 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16075 0.16445 0.20393 0.21995 Eigenvalues --- 0.22000 0.22000 0.22006 0.22216 0.23014 Eigenvalues --- 0.23506 0.24066 0.24561 0.24979 0.26568 Eigenvalues --- 0.32033 0.32230 0.32900 0.32943 0.33055 Eigenvalues --- 0.33137 0.33416 0.33592 0.34001 0.34026 Eigenvalues --- 0.34210 0.34367 0.35179 0.43223 0.46021 Eigenvalues --- 0.47667 0.48878 0.48983 0.49914 0.50150 Eigenvalues --- 0.50483 0.51282 0.51484 0.52522 0.54344 Eigenvalues --- 0.55016 0.55306 0.56294 0.56794 0.57543 Eigenvalues --- 0.58865 0.60462 0.91547 1.07117 1.13752 RFO step: Lambda=-1.59269566D-03 EMin= 2.42026242D-02 Quartic linear search produced a step of -0.04137. Iteration 1 RMS(Cart)= 0.03671187 RMS(Int)= 0.00024305 Iteration 2 RMS(Cart)= 0.00050207 RMS(Int)= 0.00004500 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77821 0.00466 -0.00048 0.01562 0.01514 2.79334 R2 2.56708 -0.00073 0.00000 0.00504 0.00503 2.57211 R3 2.05904 -0.00045 0.00008 -0.00198 -0.00190 2.05714 R4 2.79955 -0.00132 0.00015 -0.00186 -0.00170 2.79784 R5 2.36105 -0.01011 0.00059 -0.01272 -0.01213 2.34892 R6 2.56997 -0.00108 -0.00042 0.00139 0.00097 2.57094 R7 2.05775 -0.00028 0.00031 -0.00164 -0.00132 2.05643 R8 2.75744 0.00313 -0.00058 0.01140 0.01082 2.76827 R9 2.06607 -0.00027 0.00008 -0.00117 -0.00109 2.06499 R10 2.66598 -0.00061 0.00004 -0.00075 -0.00068 2.66530 R11 2.66133 -0.00097 0.00005 -0.00135 -0.00129 2.66004 R12 2.63083 0.00024 0.00000 0.00074 0.00075 2.63158 R13 2.05881 -0.00021 0.00010 -0.00102 -0.00092 2.05789 R14 2.64010 -0.00040 0.00011 -0.00119 -0.00109 2.63901 R15 2.05393 0.00039 0.00005 0.00129 0.00134 2.05527 R16 2.64319 -0.00098 0.00011 -0.00240 -0.00231 2.64087 R17 2.05398 0.00037 0.00005 0.00125 0.00129 2.05527 R18 2.63237 0.00051 -0.00005 0.00169 0.00163 2.63400 R19 2.05377 0.00047 0.00004 0.00162 0.00167 2.05543 R20 2.04492 0.00010 0.00031 -0.00188 -0.00156 2.04335 R21 2.75037 0.00479 -0.00049 0.01683 0.01634 2.76670 R22 2.06554 -0.00015 0.00011 -0.00095 -0.00085 2.06469 R23 2.65283 0.00113 -0.00009 0.00438 0.00429 2.65712 R24 2.67035 -0.00310 0.00028 -0.00613 -0.00585 2.66450 R25 2.63976 -0.00207 0.00015 -0.00395 -0.00379 2.63597 R26 2.05305 -0.00200 0.00011 -0.00866 -0.00855 2.04450 R27 2.64765 -0.00320 0.00031 -0.00758 -0.00727 2.64039 R28 2.05080 0.00137 -0.00004 0.00533 0.00529 2.05609 R29 2.63963 0.00023 0.00002 -0.00009 -0.00008 2.63956 R30 2.05461 0.00009 0.00008 0.00021 0.00029 2.05490 R31 2.62730 0.00148 -0.00005 0.00381 0.00375 2.63105 R32 2.05485 0.00014 0.00004 0.00042 0.00046 2.05531 R33 2.05970 -0.00054 0.00013 -0.00218 -0.00205 2.05764 A1 2.29230 -0.00973 -0.00028 -0.01535 -0.01575 2.27655 A2 1.99919 0.00424 0.00018 0.00146 0.00154 2.00072 A3 1.99040 0.00547 0.00013 0.01252 0.01253 2.00294 A4 1.99495 0.00048 0.00119 -0.01099 -0.00980 1.98515 A5 2.14772 -0.00202 -0.00039 0.00287 0.00248 2.15021 A6 2.14049 0.00154 -0.00080 0.00811 0.00731 2.14780 A7 2.27255 -0.00290 -0.00180 0.00436 0.00256 2.27510 A8 2.00557 0.00124 0.00106 -0.00452 -0.00347 2.00210 A9 2.00225 0.00167 0.00076 0.00035 0.00111 2.00336 A10 2.36994 -0.00685 -0.00115 -0.01781 -0.01897 2.35097 A11 1.96208 0.00413 0.00019 0.01444 0.01463 1.97671 A12 1.95095 0.00271 0.00096 0.00337 0.00433 1.95528 A13 2.02423 0.00125 0.00089 -0.00190 -0.00108 2.02315 A14 2.20030 -0.00299 -0.00068 -0.00524 -0.00599 2.19431 A15 2.05832 0.00173 -0.00020 0.00678 0.00662 2.06494 A16 2.11940 -0.00106 0.00007 -0.00361 -0.00361 2.11579 A17 2.08437 -0.00028 0.00029 -0.00395 -0.00385 2.08052 A18 2.07816 0.00139 -0.00038 0.00907 0.00851 2.08667 A19 2.09354 -0.00018 0.00004 -0.00101 -0.00096 2.09258 A20 2.08949 0.00023 0.00001 0.00161 0.00157 2.09107 A21 2.10015 -0.00005 -0.00006 -0.00055 -0.00065 2.09950 A22 2.08124 0.00069 -0.00004 0.00298 0.00294 2.08418 A23 2.10114 -0.00037 0.00005 -0.00176 -0.00171 2.09943 A24 2.10080 -0.00032 -0.00002 -0.00123 -0.00125 2.09956 A25 2.11067 -0.00001 -0.00014 0.00077 0.00063 2.11130 A26 2.09135 0.00014 -0.00008 0.00070 0.00062 2.09197 A27 2.08116 -0.00014 0.00022 -0.00146 -0.00124 2.07991 A28 2.10223 -0.00115 0.00027 -0.00545 -0.00524 2.09700 A29 2.09137 -0.00027 -0.00003 -0.00170 -0.00183 2.08953 A30 2.08920 0.00144 -0.00025 0.00780 0.00745 2.09664 A31 2.35404 -0.00991 -0.00033 -0.01262 -0.01296 2.34108 A32 1.96847 0.00571 -0.00012 0.01211 0.01198 1.98046 A33 1.96054 0.00420 0.00045 0.00038 0.00082 1.96136 A34 2.18836 -0.00385 -0.00035 0.00003 -0.00034 2.18802 A35 2.03830 0.00116 0.00113 -0.01104 -0.00993 2.02837 A36 2.05572 0.00269 -0.00077 0.01054 0.00975 2.06547 A37 2.11008 -0.00226 0.00095 -0.01266 -0.01173 2.09835 A38 2.10209 -0.00136 0.00039 -0.00954 -0.00917 2.09292 A39 2.07085 0.00364 -0.00134 0.02239 0.02103 2.09189 A40 2.10382 0.00094 -0.00053 0.00624 0.00569 2.10951 A41 2.07137 0.00096 0.00000 0.00812 0.00810 2.07947 A42 2.10795 -0.00189 0.00053 -0.01427 -0.01375 2.09420 A43 2.07908 0.00133 -0.00014 0.00511 0.00495 2.08403 A44 2.10123 -0.00051 -0.00015 -0.00109 -0.00122 2.10001 A45 2.10282 -0.00082 0.00028 -0.00401 -0.00372 2.09910 A46 2.09993 -0.00121 0.00029 -0.00651 -0.00624 2.09368 A47 2.09542 0.00058 -0.00030 0.00304 0.00275 2.09817 A48 2.08781 0.00063 0.00002 0.00344 0.00346 2.09127 A49 2.11728 -0.00148 0.00020 -0.00276 -0.00259 2.11469 A50 2.08679 -0.00034 0.00022 -0.00710 -0.00688 2.07991 A51 2.07911 0.00182 -0.00042 0.00983 0.00941 2.08852 D1 3.13346 -0.00044 0.00017 -0.02007 -0.01986 3.11360 D2 -0.00053 -0.00073 -0.00008 -0.01942 -0.01946 -0.01999 D3 0.05078 -0.00019 -0.00070 0.01045 0.00971 0.06049 D4 -3.08321 -0.00047 -0.00094 0.01109 0.01011 -3.07310 D5 0.08764 -0.00104 -0.00112 0.00623 0.00513 0.09278 D6 -3.03463 -0.00100 -0.00141 0.01556 0.01420 -3.02043 D7 -3.11263 -0.00133 -0.00026 -0.02445 -0.02476 -3.13739 D8 0.04828 -0.00128 -0.00054 -0.01512 -0.01569 0.03259 D9 3.11422 -0.00042 -0.00013 -0.00880 -0.00894 3.10529 D10 0.05871 -0.00066 -0.00036 -0.01168 -0.01204 0.04667 D11 -0.03493 -0.00016 0.00011 -0.00947 -0.00936 -0.04430 D12 -3.09045 -0.00039 -0.00012 -0.01235 -0.01247 -3.10292 D13 0.06616 -0.00022 -0.00071 0.00473 0.00402 0.07018 D14 -3.05080 -0.00026 -0.00078 0.00477 0.00399 -3.04681 D15 3.12181 0.00000 -0.00047 0.00741 0.00694 3.12875 D16 0.00485 -0.00004 -0.00054 0.00745 0.00691 0.01176 D17 -2.73997 -0.00058 -0.00044 -0.00890 -0.00932 -2.74929 D18 0.43022 -0.00030 -0.00094 0.00668 0.00571 0.43593 D19 0.37710 -0.00053 -0.00039 -0.00883 -0.00918 0.36791 D20 -2.73590 -0.00025 -0.00089 0.00676 0.00584 -2.73005 D21 3.12425 0.00061 -0.00039 0.02089 0.02053 -3.13840 D22 0.03692 -0.00040 0.00011 -0.01208 -0.01184 0.02509 D23 -0.04351 0.00028 0.00006 0.00643 0.00647 -0.03704 D24 -3.13084 -0.00073 0.00056 -0.02654 -0.02590 3.12645 D25 3.12632 -0.00025 0.00029 -0.01167 -0.01134 3.11498 D26 0.01467 -0.00107 0.00050 -0.03709 -0.03651 -0.02185 D27 0.01383 0.00004 -0.00022 0.00433 0.00413 0.01796 D28 -3.09782 -0.00078 -0.00002 -0.02110 -0.02104 -3.11887 D29 0.03911 -0.00035 0.00011 -0.01036 -0.01024 0.02886 D30 -3.09856 -0.00076 0.00037 -0.02429 -0.02395 -3.12251 D31 3.12662 0.00061 -0.00036 0.02210 0.02186 -3.13470 D32 -0.01105 0.00020 -0.00011 0.00817 0.00816 -0.00289 D33 -0.00425 0.00005 -0.00012 0.00320 0.00312 -0.00113 D34 3.13671 -0.00008 0.00007 -0.00246 -0.00238 3.13433 D35 3.13340 0.00046 -0.00037 0.01723 0.01689 -3.13289 D36 -0.00883 0.00034 -0.00019 0.01156 0.01140 0.00257 D37 -0.02513 0.00025 -0.00004 0.00742 0.00739 -0.01774 D38 3.12132 0.00023 0.00004 0.00525 0.00531 3.12663 D39 3.11710 0.00037 -0.00023 0.01309 0.01289 3.12999 D40 -0.01963 0.00035 -0.00014 0.01092 0.01081 -0.00883 D41 0.02011 -0.00029 0.00022 -0.01127 -0.01106 0.00904 D42 3.13180 0.00051 0.00001 0.01396 0.01405 -3.13734 D43 -3.12631 -0.00027 0.00013 -0.00910 -0.00899 -3.13531 D44 -0.01462 0.00053 -0.00007 0.01613 0.01612 0.00150 D45 0.48935 -0.00106 -0.00137 0.01772 0.01631 0.50565 D46 -2.69681 -0.00089 -0.00087 0.00518 0.00433 -2.69248 D47 -2.67150 -0.00109 -0.00109 0.00851 0.00740 -2.66410 D48 0.42553 -0.00092 -0.00059 -0.00403 -0.00458 0.42095 D49 3.12982 -0.00029 0.00045 -0.01769 -0.01730 3.11253 D50 0.00795 -0.00093 0.00037 -0.02929 -0.02890 -0.02095 D51 0.03319 -0.00042 -0.00009 -0.00454 -0.00463 0.02857 D52 -3.08868 -0.00106 -0.00017 -0.01614 -0.01623 -3.10491 D53 -3.13135 0.00004 -0.00010 0.00226 0.00220 -3.12915 D54 0.01488 0.00016 -0.00034 0.01015 0.00979 0.02467 D55 -0.03081 0.00002 0.00037 -0.00952 -0.00912 -0.03994 D56 3.11541 0.00015 0.00013 -0.00163 -0.00153 3.11388 D57 -0.01662 0.00057 -0.00024 0.01511 0.01485 -0.00177 D58 3.13489 0.00018 -0.00012 0.00515 0.00492 3.13981 D59 3.10560 0.00115 -0.00015 0.02616 0.02611 3.13172 D60 -0.02608 0.00075 -0.00003 0.01621 0.01618 -0.00989 D61 -0.00361 -0.00022 0.00030 -0.01137 -0.01109 -0.01470 D62 -3.13362 -0.00039 0.00021 -0.01208 -0.01189 3.13767 D63 3.12786 0.00020 0.00017 -0.00108 -0.00095 3.12691 D64 -0.00215 0.00003 0.00009 -0.00178 -0.00175 -0.00390 D65 0.00610 -0.00017 -0.00004 -0.00240 -0.00251 0.00359 D66 -3.12656 -0.00009 -0.00010 0.00101 0.00087 -3.12570 D67 3.13610 0.00000 0.00004 -0.00168 -0.00169 3.13441 D68 0.00343 0.00008 -0.00001 0.00173 0.00168 0.00512 D69 0.01152 0.00025 -0.00029 0.01289 0.01259 0.02411 D70 -3.13468 0.00012 -0.00006 0.00499 0.00492 -3.12976 D71 -3.13896 0.00017 -0.00023 0.00949 0.00922 -3.12974 D72 -0.00198 0.00004 0.00000 0.00159 0.00155 -0.00042 Item Value Threshold Converged? Maximum Force 0.010113 0.000450 NO RMS Force 0.002092 0.000300 NO Maximum Displacement 0.124230 0.001800 NO RMS Displacement 0.036927 0.001200 NO Predicted change in Energy=-8.531126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374050 0.076537 0.370985 2 6 0 -0.505084 0.059671 1.843242 3 6 0 0.791240 0.005807 2.556464 4 6 0 1.064489 0.015031 3.889191 5 6 0 0.251592 0.004681 5.107811 6 6 0 0.875872 0.504614 6.269542 7 6 0 0.205846 0.542545 7.489738 8 6 0 -1.096666 0.047825 7.584273 9 6 0 -1.714470 -0.480255 6.447423 10 6 0 -1.057536 -0.500705 5.218258 11 1 0 -1.549900 -0.908987 4.346431 12 1 0 -2.723595 -0.880304 6.515924 13 1 0 -1.623451 0.068106 8.535571 14 1 0 0.703231 0.949300 8.367257 15 1 0 1.893763 0.885982 6.203545 16 1 0 2.133746 0.059364 4.110122 17 1 0 1.667009 0.031849 1.911046 18 8 0 -1.601096 0.079707 2.429236 19 6 0 -1.327667 0.093595 -0.600059 20 6 0 -2.787915 0.199200 -0.593178 21 6 0 -3.551190 0.863787 0.382948 22 6 0 -4.939635 0.927750 0.265240 23 6 0 -5.595032 0.338407 -0.818913 24 6 0 -4.845447 -0.307320 -1.804910 25 6 0 -3.458291 -0.362725 -1.699034 26 1 0 -2.877882 -0.857685 -2.476048 27 1 0 -5.340884 -0.757685 -2.662017 28 1 0 -6.678163 0.390486 -0.899956 29 1 0 -5.513129 1.445035 1.031620 30 1 0 -3.059778 1.333767 1.224461 31 1 0 -0.923426 -0.017783 -1.608983 32 1 0 0.647431 -0.012366 0.005330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478173 0.000000 3 C 2.477745 1.480555 0.000000 4 C 3.801440 2.579041 1.360482 0.000000 5 C 4.778505 3.351566 2.607795 1.464904 0.000000 6 C 6.044710 4.658019 3.747388 2.437486 1.410417 7 C 7.157519 5.711524 4.996796 3.738914 2.442328 8 C 7.249449 5.771442 5.370737 4.280805 2.820022 9 C 6.247386 4.790888 4.653428 3.809523 2.427987 10 C 4.929139 3.465538 3.280194 2.556441 1.407633 11 H 4.261226 2.880259 3.085736 2.810321 2.158672 12 H 6.648020 5.257309 5.368108 4.695842 3.408478 13 H 8.259633 6.785137 6.448592 5.368118 3.907602 14 H 8.115579 6.694344 5.887550 4.588730 3.423488 15 H 6.310066 5.044750 3.910430 2.608158 2.161955 16 H 4.502276 3.478817 2.054031 1.092744 2.130933 17 H 2.557285 2.173329 1.088216 2.067939 3.496205 18 O 2.396257 1.242994 2.396857 3.039900 3.257736 19 C 1.361104 2.578277 3.802777 5.087430 5.922984 20 C 2.602191 3.341696 4.771582 5.913253 6.463569 21 C 3.273243 3.472438 4.931227 5.858209 6.125647 22 C 4.645461 4.786324 6.240402 7.072169 7.159008 23 C 5.361258 5.750856 7.231063 8.162110 8.331894 24 C 4.987510 5.681765 7.133854 8.213040 8.594351 25 C 3.740384 4.631153 6.025247 7.199062 7.760887 26 H 3.904811 5.012782 6.287628 7.537917 8.249376 27 H 5.879155 6.659610 8.088165 9.194793 9.603501 28 H 6.438609 6.763245 8.239345 9.111836 9.179522 29 H 5.359044 5.259133 6.643914 7.312706 7.205690 30 H 3.085803 2.921074 4.285797 5.084233 5.273713 31 H 2.056936 3.478343 4.504619 5.846606 6.818834 32 H 1.088592 2.170576 2.555249 3.906285 5.117841 6 7 8 9 10 6 C 0.000000 7 C 1.392571 0.000000 8 C 2.414142 1.396503 0.000000 9 C 2.776955 2.412499 1.397490 0.000000 10 C 2.419489 2.800736 2.429082 1.393853 0.000000 11 H 3.403086 3.882006 3.406542 2.150595 1.081296 12 H 3.864566 3.399182 2.156314 1.087689 2.145644 13 H 3.401771 2.159904 1.087604 2.160868 3.412972 14 H 2.151270 1.087604 2.159943 3.402157 3.888317 15 H 1.088990 2.149722 3.398762 3.865931 3.406443 16 H 2.538423 3.920723 4.743988 4.534636 3.424313 17 H 4.454873 5.789440 6.310599 5.681141 4.317917 18 O 4.589539 5.393324 5.179756 4.058600 2.900169 19 C 7.226059 8.246092 8.187719 7.081378 5.854825 20 C 7.785470 8.626357 8.351883 7.154300 6.103841 21 C 7.374271 8.045184 7.651768 6.477488 5.608955 22 C 8.369636 8.877935 8.313298 7.113618 6.453183 23 C 9.599293 10.135361 9.535894 8.278201 7.598712 24 C 9.929224 10.612649 10.116137 8.828019 7.981889 25 C 9.112379 9.933728 9.587785 8.331836 7.323360 26 H 9.614150 10.525537 10.256839 9.006904 7.914761 27 H 10.955099 11.641089 11.119743 9.808657 8.972840 28 H 10.415286 10.853556 10.161332 8.909569 8.355730 29 H 8.315020 8.673434 8.024624 6.889664 6.416085 30 H 6.452106 7.109433 6.778987 5.690330 4.829563 31 H 8.098243 9.185639 9.195122 8.108348 6.845613 32 H 6.289658 7.517931 7.777266 6.877358 5.506360 11 12 13 14 15 11 H 0.000000 12 H 2.466796 0.000000 13 H 4.302211 2.487726 0.000000 14 H 4.969595 4.303258 2.493648 0.000000 15 H 4.304603 4.953519 4.298612 2.470430 0.000000 16 H 3.816123 5.501329 5.805274 4.578380 2.263473 17 H 4.143039 6.427622 7.396809 6.591908 4.382523 18 O 2.157724 4.345416 6.106387 6.428547 5.206681 19 C 5.051961 7.316713 9.140453 9.234150 7.569314 20 C 5.211573 7.190883 9.203653 9.645733 8.281620 21 C 4.780908 6.429631 8.415139 9.047464 7.970405 22 C 5.614270 6.873932 8.951785 9.873454 9.053207 23 C 6.678313 7.970586 10.166263 11.154687 10.280896 24 C 7.004400 8.606209 10.837331 11.655038 10.534528 25 C 6.363019 8.263970 10.406700 10.971322 9.625722 26 H 6.950711 8.993324 11.121441 11.561438 10.057053 27 H 7.969491 9.544623 11.827393 12.692124 11.560275 28 H 7.450657 8.499929 10.709025 11.860797 11.143750 29 H 5.677726 6.577711 8.563575 9.628108 9.051155 30 H 4.129936 5.745842 7.557597 8.082548 7.037710 31 H 6.054228 8.366520 10.169042 10.154144 8.353978 32 H 4.947459 7.382748 8.827706 8.417229 6.385785 16 17 18 19 20 16 H 0.000000 17 H 2.248230 0.000000 18 O 4.095710 3.309278 0.000000 19 C 5.845371 3.908650 3.041642 0.000000 20 C 6.809063 5.113266 3.249278 1.464077 0.000000 21 C 6.845248 5.500618 2.933418 2.550206 1.406089 22 C 8.097527 6.867246 4.067911 3.806687 2.428491 23 C 9.171002 7.764270 5.154505 4.279980 2.819618 24 C 9.155938 7.505694 5.348233 3.739943 2.440962 25 C 8.074364 6.281486 4.548356 2.440396 1.409994 26 H 8.326767 6.379177 5.154678 2.612936 2.161088 27 H 10.119266 8.405167 6.372449 4.591542 3.422481 28 H 10.142005 8.813186 6.079203 5.367111 3.907011 29 H 8.358945 7.370540 4.372808 4.691146 3.408646 30 H 6.076499 4.950647 2.269781 2.804837 2.159853 31 H 6.485401 4.370746 4.095847 1.092587 2.134305 32 H 4.366188 2.161769 3.307518 2.068511 3.493505 21 22 23 24 25 21 C 0.000000 22 C 1.394894 0.000000 23 C 2.428536 1.397232 0.000000 24 C 2.798806 2.412424 1.396793 0.000000 25 C 2.418184 2.778143 2.414924 1.392293 0.000000 26 H 3.404507 3.866945 3.399946 2.150498 1.088858 27 H 3.886385 3.401548 2.159408 1.087621 2.151159 28 H 3.412890 2.160744 1.087406 2.159796 3.401974 29 H 2.146586 1.088034 2.157732 3.400360 3.866113 30 H 1.081902 2.149144 3.404942 3.880576 3.403487 31 H 3.413224 4.531742 4.751314 3.937571 2.559812 32 H 4.305654 5.671568 6.306407 5.791000 4.459212 26 27 28 29 30 26 H 0.000000 27 H 2.472036 0.000000 28 H 4.299317 2.492282 0.000000 29 H 4.954875 4.304022 2.490053 0.000000 30 H 4.304570 4.968132 4.300655 2.463432 0.000000 31 H 2.297201 4.601116 5.812607 5.493450 3.797249 32 H 4.393135 6.597739 7.392304 6.413251 4.128167 31 32 31 H 0.000000 32 H 2.252472 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241897 2.112276 -0.039744 2 6 0 0.006166 1.302304 0.003965 3 6 0 -1.235173 2.109102 0.018026 4 6 0 -2.538801 1.719919 0.017916 5 6 0 -3.228803 0.429085 0.077821 6 6 0 -4.544973 0.409528 -0.428725 7 6 0 -5.303609 -0.758242 -0.422578 8 6 0 -4.774160 -1.929367 0.123656 9 6 0 -3.483127 -1.914698 0.658443 10 6 0 -2.710308 -0.754940 0.635205 11 1 0 -1.711479 -0.759918 1.049348 12 1 0 -3.068845 -2.819102 1.098318 13 1 0 -5.363577 -2.843297 0.137902 14 1 0 -6.309835 -0.751469 -0.835307 15 1 0 -4.965702 1.321237 -0.850238 16 1 0 -3.238466 2.555232 -0.064604 17 1 0 -1.079975 3.183946 -0.051522 18 8 0 0.007643 0.059702 0.035142 19 6 0 2.548351 1.730506 -0.034142 20 6 0 3.232763 0.437166 -0.082890 21 6 0 2.736615 -0.723254 -0.702850 22 6 0 3.496685 -1.892819 -0.714620 23 6 0 4.758712 -1.933614 -0.116386 24 6 0 5.270126 -0.781364 0.485116 25 6 0 4.521139 0.392301 0.488210 26 1 0 4.929099 1.290689 0.948730 27 1 0 6.257211 -0.794265 0.941642 28 1 0 5.342154 -2.851177 -0.127588 29 1 0 3.094948 -2.781015 -1.197872 30 1 0 1.765280 -0.707341 -1.179049 31 1 0 3.245971 2.567503 0.046534 32 1 0 1.081076 3.188032 0.004037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9650755 0.1743416 0.1513016 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1101.5682650862 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000419 -0.000396 -0.000177 Ang= -0.07 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) = -726.733379016 A.U. after 14 cycles NFock= 14 Conv=0.33D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1530968952 words. Actual scratch disk usage= 1517581176 words. GetIJB would need an additional 58540012 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1178760778D+00 E2= -0.3125156054D+00 alpha-beta T2 = 0.6137714143D+00 E2= -0.1697608515D+01 beta-beta T2 = 0.1178760778D+00 E2= -0.3125156054D+00 ANorm= 0.1359971900D+01 E2 = -0.2322639726D+01 EUMP2 = -0.72905601874190D+03 IDoAtm=11111111111111111111111111111111 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=3.50D-03 Max=9.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-03 Max=3.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.64D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.39D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.52D-05 Max=2.41D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.57D-05 Max=2.12D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.39D-05 Max=6.06D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.89D-06 Max=2.07D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.80D-06 Max=5.27D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.98D-07 Max=2.37D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.25D-07 Max=6.14D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.27D-08 Max=9.02D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.22D-08 Max=3.08D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.03D-09 Max=1.64D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.90D-09 Max=8.05D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.43D-10 Max=3.51D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.88D-10 Max=8.85D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.68D-11 Max=1.96D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.80D-11 Max=5.48D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000643229 0.000761895 -0.003717970 2 6 -0.004363806 -0.000053895 0.004314173 3 6 0.000099253 -0.000286267 0.000888631 4 6 0.001102741 -0.000269458 -0.001397223 5 6 -0.001183621 0.001070867 0.000839395 6 6 -0.000371557 0.000371611 -0.000078213 7 6 0.000116082 0.000181254 -0.000060132 8 6 -0.000030726 -0.000175574 -0.000348468 9 6 -0.000061872 0.000277304 0.000283322 10 6 0.000801213 -0.001308214 0.000047205 11 1 -0.000221487 0.000469826 -0.000274983 12 1 0.000104423 0.000011949 0.000020871 13 1 0.000070549 -0.000048244 -0.000042604 14 1 -0.000056605 -0.000141447 -0.000015571 15 1 0.000129655 -0.000233806 0.000018193 16 1 -0.000181442 0.000074817 0.000010242 17 1 0.000208596 -0.000342054 -0.000061698 18 8 0.001894702 0.000518230 -0.002980891 19 6 0.003257706 -0.000221556 0.001195841 20 6 -0.002019863 -0.001132181 0.000128716 21 6 -0.000281131 0.000926161 0.000217084 22 6 0.000664281 0.000033443 0.000366529 23 6 0.000569766 0.000086415 0.000031963 24 6 -0.000476156 -0.000238045 -0.000132283 25 6 0.000275526 0.000313577 0.000378671 26 1 0.000021235 -0.000098252 -0.000094848 27 1 0.000033325 -0.000025010 0.000113053 28 1 -0.000029253 -0.000039952 0.000051758 29 1 0.000082859 -0.000001988 -0.000487234 30 1 0.000659567 -0.000860512 0.000890256 31 1 -0.000105198 0.000421384 0.000004973 32 1 -0.000065534 -0.000042278 -0.000108759 ------------------------------------------------------------------- Cartesian Forces: Max 0.004363806 RMS 0.001013967 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 0.005524927 RMS 0.000989970 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 Update second derivatives using D2CorX and points 3 5 6 4 7 8 DE= -1.05D-03 DEPred=-8.53D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.5676D-01 3.8757D-01 Trust test= 1.23D+00 RLast= 1.29D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02250 0.02429 0.02439 0.02447 0.02493 Eigenvalues --- 0.02510 0.02519 0.02525 0.02544 0.02620 Eigenvalues --- 0.02667 0.02689 0.02727 0.02730 0.02743 Eigenvalues --- 0.02772 0.02778 0.02789 0.02800 0.02814 Eigenvalues --- 0.02847 0.02870 0.02877 0.02915 0.02941 Eigenvalues --- 0.02972 0.03048 0.03081 0.03415 0.15545 Eigenvalues --- 0.15991 0.15994 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.16054 0.16152 0.16518 0.20617 0.21997 Eigenvalues --- 0.22000 0.22004 0.22029 0.22269 0.23351 Eigenvalues --- 0.23863 0.24181 0.24637 0.24980 0.26448 Eigenvalues --- 0.32035 0.32297 0.32904 0.32942 0.33057 Eigenvalues --- 0.33163 0.33422 0.33588 0.34016 0.34039 Eigenvalues --- 0.34216 0.34398 0.35242 0.42766 0.43901 Eigenvalues --- 0.47336 0.48707 0.48933 0.49910 0.50201 Eigenvalues --- 0.50541 0.51306 0.51421 0.52874 0.54340 Eigenvalues --- 0.55065 0.55341 0.56241 0.56797 0.57595 Eigenvalues --- 0.58779 0.60669 0.83536 1.01835 1.11435 RFO step: Lambda=-2.29276378D-04 EMin= 2.25006993D-02 Quartic linear search produced a step of 0.37463. Iteration 1 RMS(Cart)= 0.04136701 RMS(Int)= 0.00019198 Iteration 2 RMS(Cart)= 0.00050705 RMS(Int)= 0.00002787 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79334 0.00133 0.00567 0.00168 0.00735 2.80069 R2 2.57211 -0.00377 0.00189 -0.00652 -0.00464 2.56748 R3 2.05714 -0.00002 -0.00071 0.00032 -0.00040 2.05674 R4 2.79784 0.00039 -0.00064 0.00113 0.00049 2.79833 R5 2.34892 -0.00307 -0.00455 -0.00138 -0.00593 2.34299 R6 2.57094 -0.00093 0.00036 -0.00279 -0.00243 2.56851 R7 2.05643 0.00020 -0.00050 0.00137 0.00087 2.05730 R8 2.76827 0.00071 0.00405 -0.00060 0.00346 2.77172 R9 2.06499 -0.00017 -0.00041 -0.00035 -0.00076 2.06423 R10 2.66530 -0.00022 -0.00026 -0.00034 -0.00058 2.66472 R11 2.66004 -0.00032 -0.00048 -0.00060 -0.00108 2.65896 R12 2.63158 -0.00022 0.00028 -0.00074 -0.00045 2.63113 R13 2.05789 0.00004 -0.00035 0.00043 0.00009 2.05798 R14 2.63901 -0.00004 -0.00041 0.00009 -0.00033 2.63867 R15 2.05527 -0.00009 0.00050 -0.00049 0.00001 2.05528 R16 2.64087 -0.00030 -0.00087 -0.00030 -0.00118 2.63969 R17 2.05527 -0.00007 0.00048 -0.00042 0.00006 2.05534 R18 2.63400 0.00001 0.00061 -0.00037 0.00024 2.63424 R19 2.05543 -0.00010 0.00062 -0.00059 0.00004 2.05547 R20 2.04335 0.00015 -0.00059 0.00120 0.00061 2.04396 R21 2.76670 0.00043 0.00612 -0.00019 0.00593 2.77263 R22 2.06469 -0.00009 -0.00032 -0.00007 -0.00039 2.06430 R23 2.65712 -0.00015 0.00161 -0.00061 0.00101 2.65813 R24 2.66450 -0.00052 -0.00219 0.00047 -0.00172 2.66279 R25 2.63597 -0.00093 -0.00142 -0.00112 -0.00254 2.63343 R26 2.04450 0.00062 -0.00320 0.00172 -0.00149 2.04301 R27 2.64039 0.00006 -0.00272 0.00123 -0.00149 2.63889 R28 2.05609 -0.00039 0.00198 -0.00243 -0.00045 2.05563 R29 2.63956 0.00005 -0.00003 -0.00037 -0.00041 2.63915 R30 2.05490 0.00002 0.00011 0.00021 0.00031 2.05521 R31 2.63105 0.00009 0.00141 -0.00058 0.00082 2.63187 R32 2.05531 -0.00009 0.00017 -0.00036 -0.00019 2.05512 R33 2.05764 0.00012 -0.00077 0.00103 0.00026 2.05791 A1 2.27655 -0.00552 -0.00590 -0.00741 -0.01338 2.26316 A2 2.00072 0.00293 0.00058 0.00557 0.00607 2.00679 A3 2.00294 0.00259 0.00469 0.00164 0.00626 2.00919 A4 1.98515 0.00085 -0.00367 0.00302 -0.00066 1.98449 A5 2.15021 -0.00247 0.00093 -0.00474 -0.00382 2.14639 A6 2.14780 0.00163 0.00274 0.00177 0.00451 2.15231 A7 2.27510 -0.00021 0.00096 -0.00160 -0.00064 2.27446 A8 2.00210 0.00018 -0.00130 0.00164 0.00034 2.00243 A9 2.00336 0.00002 0.00042 -0.00047 -0.00006 2.00330 A10 2.35097 -0.00078 -0.00711 -0.00029 -0.00739 2.34358 A11 1.97671 0.00043 0.00548 -0.00111 0.00437 1.98109 A12 1.95528 0.00034 0.00162 0.00137 0.00299 1.95827 A13 2.02315 0.00025 -0.00041 0.00195 0.00147 2.02461 A14 2.19431 -0.00053 -0.00224 -0.00176 -0.00407 2.19024 A15 2.06494 0.00027 0.00248 -0.00055 0.00194 2.06688 A16 2.11579 -0.00010 -0.00135 0.00046 -0.00093 2.11487 A17 2.08052 0.00001 -0.00144 0.00114 -0.00041 2.08011 A18 2.08667 0.00009 0.00319 -0.00158 0.00151 2.08818 A19 2.09258 -0.00010 -0.00036 -0.00035 -0.00070 2.09188 A20 2.09107 0.00012 0.00059 0.00058 0.00114 2.09221 A21 2.09950 -0.00002 -0.00024 -0.00024 -0.00051 2.09899 A22 2.08418 0.00015 0.00110 0.00025 0.00134 2.08552 A23 2.09943 -0.00009 -0.00064 -0.00014 -0.00078 2.09865 A24 2.09956 -0.00006 -0.00047 -0.00010 -0.00057 2.09899 A25 2.11130 -0.00005 0.00024 -0.00053 -0.00029 2.11100 A26 2.09197 0.00001 0.00023 -0.00034 -0.00011 2.09186 A27 2.07991 0.00005 -0.00047 0.00088 0.00041 2.08032 A28 2.09700 -0.00017 -0.00196 0.00066 -0.00134 2.09566 A29 2.08953 0.00002 -0.00069 0.00048 -0.00029 2.08924 A30 2.09664 0.00015 0.00279 -0.00111 0.00159 2.09823 A31 2.34108 -0.00550 -0.00486 -0.00560 -0.01046 2.33062 A32 1.98046 0.00288 0.00449 0.00249 0.00697 1.98743 A33 1.96136 0.00262 0.00031 0.00326 0.00356 1.96492 A34 2.18802 -0.00298 -0.00013 -0.00475 -0.00490 2.18311 A35 2.02837 0.00200 -0.00372 0.00535 0.00160 2.02997 A36 2.06547 0.00099 0.00365 -0.00083 0.00281 2.06828 A37 2.09835 -0.00043 -0.00439 0.00190 -0.00251 2.09584 A38 2.09292 -0.00033 -0.00343 0.00093 -0.00253 2.09039 A39 2.09189 0.00076 0.00788 -0.00279 0.00506 2.09695 A40 2.10951 -0.00011 0.00213 -0.00182 0.00030 2.10982 A41 2.07947 0.00023 0.00304 0.00008 0.00311 2.08258 A42 2.09420 -0.00012 -0.00515 0.00174 -0.00342 2.09079 A43 2.08403 0.00046 0.00185 0.00076 0.00261 2.08664 A44 2.10001 -0.00025 -0.00046 -0.00110 -0.00155 2.09846 A45 2.09910 -0.00020 -0.00139 0.00035 -0.00104 2.09806 A46 2.09368 -0.00032 -0.00234 -0.00007 -0.00243 2.09125 A47 2.09817 0.00016 0.00103 -0.00027 0.00076 2.09893 A48 2.09127 0.00016 0.00130 0.00033 0.00163 2.09291 A49 2.11469 -0.00058 -0.00097 0.00000 -0.00098 2.11371 A50 2.07991 0.00034 -0.00258 0.00230 -0.00028 2.07963 A51 2.08852 0.00024 0.00353 -0.00232 0.00120 2.08972 D1 3.11360 -0.00011 -0.00744 -0.00352 -0.01095 3.10265 D2 -0.01999 -0.00050 -0.00729 -0.01059 -0.01785 -0.03784 D3 0.06049 -0.00022 0.00364 -0.00067 0.00295 0.06344 D4 -3.07310 -0.00061 0.00379 -0.00774 -0.00396 -3.07706 D5 0.09278 -0.00057 0.00192 0.00785 0.00978 0.10256 D6 -3.02043 -0.00078 0.00532 0.00049 0.00583 -3.01460 D7 -3.13739 -0.00044 -0.00928 0.00516 -0.00414 -3.14153 D8 0.03259 -0.00066 -0.00588 -0.00220 -0.00809 0.02450 D9 3.10529 -0.00046 -0.00335 -0.01395 -0.01731 3.08798 D10 0.04667 -0.00036 -0.00451 -0.00720 -0.01172 0.03495 D11 -0.04430 -0.00009 -0.00351 -0.00693 -0.01043 -0.05472 D12 -3.10292 0.00000 -0.00467 -0.00017 -0.00483 -3.10775 D13 0.07018 0.00021 0.00151 0.01261 0.01411 0.08429 D14 -3.04681 0.00024 0.00149 0.01421 0.01571 -3.03110 D15 3.12875 0.00012 0.00260 0.00593 0.00853 3.13728 D16 0.01176 0.00016 0.00259 0.00754 0.01013 0.02189 D17 -2.74929 0.00002 -0.00349 0.00754 0.00407 -2.74522 D18 0.43593 0.00028 0.00214 0.01741 0.01953 0.45546 D19 0.36791 -0.00001 -0.00344 0.00592 0.00250 0.37042 D20 -2.73005 0.00025 0.00219 0.01579 0.01796 -2.71209 D21 -3.13840 0.00023 0.00769 0.00552 0.01325 -3.12515 D22 0.02509 0.00003 -0.00443 0.00469 0.00033 0.02542 D23 -0.03704 -0.00003 0.00242 -0.00362 -0.00122 -0.03825 D24 3.12645 -0.00023 -0.00970 -0.00445 -0.01413 3.11231 D25 3.11498 -0.00016 -0.00425 -0.00565 -0.00987 3.10511 D26 -0.02185 -0.00045 -0.01368 -0.01193 -0.02556 -0.04740 D27 0.01796 0.00010 0.00155 0.00439 0.00594 0.02390 D28 -3.11887 -0.00019 -0.00788 -0.00189 -0.00974 -3.12861 D29 0.02886 -0.00002 -0.00384 0.00199 -0.00185 0.02702 D30 -3.12251 -0.00012 -0.00897 0.00117 -0.00782 -3.13033 D31 -3.13470 0.00018 0.00819 0.00286 0.01111 -3.12359 D32 -0.00289 0.00009 0.00306 0.00204 0.00514 0.00225 D33 -0.00113 -0.00001 0.00117 -0.00105 0.00013 -0.00100 D34 3.13433 -0.00003 -0.00089 -0.00063 -0.00151 3.13283 D35 -3.13289 0.00009 0.00633 -0.00023 0.00612 -3.12678 D36 0.00257 0.00007 0.00427 0.00019 0.00448 0.00705 D37 -0.01774 0.00009 0.00277 0.00189 0.00466 -0.01307 D38 3.12663 0.00003 0.00199 -0.00056 0.00144 3.12807 D39 3.12999 0.00010 0.00483 0.00146 0.00630 3.13629 D40 -0.00883 0.00005 0.00405 -0.00098 0.00308 -0.00575 D41 0.00904 -0.00013 -0.00414 -0.00361 -0.00776 0.00129 D42 -3.13734 0.00016 0.00526 0.00270 0.00801 -3.12933 D43 -3.13531 -0.00008 -0.00337 -0.00118 -0.00456 -3.13986 D44 0.00150 0.00021 0.00604 0.00513 0.01120 0.01270 D45 0.50565 -0.00064 0.00611 0.00946 0.01555 0.52120 D46 -2.69248 -0.00051 0.00162 0.00449 0.00612 -2.68636 D47 -2.66410 -0.00043 0.00277 0.01675 0.01951 -2.64459 D48 0.42095 -0.00029 -0.00171 0.01177 0.01008 0.43103 D49 3.11253 -0.00002 -0.00648 -0.00446 -0.01096 3.10157 D50 -0.02095 -0.00042 -0.01083 -0.01124 -0.02203 -0.04299 D51 0.02857 -0.00019 -0.00173 0.00044 -0.00130 0.02727 D52 -3.10491 -0.00059 -0.00608 -0.00635 -0.01237 -3.11728 D53 -3.12915 0.00009 0.00082 0.00234 0.00321 -3.12594 D54 0.02467 0.00009 0.00367 0.00415 0.00782 0.03249 D55 -0.03994 0.00007 -0.00342 -0.00242 -0.00583 -0.04577 D56 3.11388 0.00008 -0.00057 -0.00061 -0.00121 3.11266 D57 -0.00177 0.00015 0.00556 0.00010 0.00566 0.00389 D58 3.13981 0.00008 0.00184 0.00226 0.00405 -3.13933 D59 3.13172 0.00054 0.00978 0.00689 0.01674 -3.13473 D60 -0.00989 0.00047 0.00606 0.00906 0.01514 0.00524 D61 -0.01470 0.00003 -0.00416 0.00128 -0.00288 -0.01758 D62 3.13767 -0.00009 -0.00446 -0.00039 -0.00486 3.13281 D63 3.12691 0.00011 -0.00036 -0.00090 -0.00127 3.12564 D64 -0.00390 -0.00002 -0.00066 -0.00257 -0.00324 -0.00715 D65 0.00359 -0.00015 -0.00094 -0.00323 -0.00421 -0.00062 D66 -3.12570 -0.00010 0.00032 -0.00159 -0.00129 -3.12699 D67 3.13441 -0.00003 -0.00063 -0.00158 -0.00223 3.13217 D68 0.00512 0.00003 0.00063 0.00007 0.00069 0.00580 D69 0.02411 0.00008 0.00472 0.00387 0.00857 0.03268 D70 -3.12976 0.00008 0.00184 0.00208 0.00392 -3.12584 D71 -3.12974 0.00003 0.00345 0.00222 0.00566 -3.12408 D72 -0.00042 0.00003 0.00058 0.00044 0.00101 0.00058 Item Value Threshold Converged? Maximum Force 0.005525 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.154597 0.001800 NO RMS Displacement 0.041196 0.001200 NO Predicted change in Energy=-2.011187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350111 0.081874 0.350674 2 6 0 -0.490683 0.057660 1.825855 3 6 0 0.801823 -0.001257 2.546111 4 6 0 1.067571 0.018861 3.878923 5 6 0 0.238170 0.013548 5.088621 6 6 0 0.841734 0.528761 6.254245 7 6 0 0.158753 0.557121 7.467225 8 6 0 -1.135536 0.039488 7.548459 9 6 0 -1.732620 -0.501623 6.407441 10 6 0 -1.060939 -0.518097 5.186069 11 1 0 -1.538885 -0.929778 4.307442 12 1 0 -2.735758 -0.917904 6.466909 13 1 0 -1.671763 0.050998 8.494653 14 1 0 0.640873 0.968899 8.350906 15 1 0 1.857294 0.918058 6.198678 16 1 0 2.133950 0.071065 4.109845 17 1 0 1.681613 0.015517 1.905092 18 8 0 -1.589500 0.083223 2.399606 19 6 0 -1.308927 0.093274 -0.611859 20 6 0 -2.772216 0.195541 -0.579518 21 6 0 -3.513510 0.877336 0.402431 22 6 0 -4.901846 0.948708 0.305405 23 6 0 -5.578062 0.345722 -0.757229 24 6 0 -4.851679 -0.319898 -1.747050 25 6 0 -3.462396 -0.376110 -1.666894 26 1 0 -2.896457 -0.882803 -2.447209 27 1 0 -5.365622 -0.781830 -2.586804 28 1 0 -6.662517 0.401040 -0.818147 29 1 0 -5.462692 1.480933 1.070575 30 1 0 -3.002666 1.343118 1.233631 31 1 0 -0.918341 -0.015382 -1.626220 32 1 0 0.670873 -0.008829 -0.015305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482062 0.000000 3 C 2.480687 1.480814 0.000000 4 C 3.802938 2.577741 1.359196 0.000000 5 C 4.774818 3.343473 2.604281 1.466733 0.000000 6 C 6.039234 4.648430 3.746033 2.439909 1.410110 7 C 7.150532 5.700551 4.994266 3.740533 2.441216 8 C 7.240636 5.758851 5.364560 4.280141 2.817542 9 C 6.239890 4.779763 4.645819 3.808593 2.426664 10 C 4.924053 3.456548 3.272061 2.554900 1.407063 11 H 4.253544 2.869152 3.073004 2.806628 2.158247 12 H 6.640723 5.247044 5.359793 4.694733 3.407569 13 H 8.250583 6.772582 6.442555 5.367491 3.905164 14 H 8.110029 6.684838 5.887508 4.591653 3.423064 15 H 6.306424 5.037346 3.911573 2.610264 2.161464 16 H 4.505779 3.479294 2.055494 1.092343 2.134313 17 H 2.559008 2.174149 1.088677 2.067140 3.495482 18 O 2.394622 1.239856 2.397296 3.041800 3.252081 19 C 1.358649 2.571623 3.799602 5.081378 5.907227 20 C 2.597069 3.318166 4.752056 5.886669 6.420540 21 C 3.262290 3.440275 4.897897 5.814575 6.064784 22 C 4.633761 4.750168 6.201213 7.019159 7.083322 23 C 5.350564 5.712856 7.192731 8.109573 8.253051 24 C 4.982568 5.650353 7.105973 8.173362 8.529018 25 C 3.737198 4.606358 6.006122 7.171659 7.712523 26 H 3.904180 4.993125 6.275957 7.519738 8.210850 27 H 5.876233 6.628826 8.061854 9.156020 9.536627 28 H 6.427634 6.723109 8.197344 9.053330 9.091729 29 H 5.349216 5.226569 6.604411 7.257328 7.127253 30 H 3.066985 2.883260 4.243122 5.031705 5.208812 31 H 2.059235 3.479231 4.513038 5.852488 6.813768 32 H 1.088382 2.177959 2.564773 3.914479 5.122284 6 7 8 9 10 6 C 0.000000 7 C 1.392332 0.000000 8 C 2.413291 1.396326 0.000000 9 C 2.777131 2.412753 1.396866 0.000000 10 C 2.420139 2.801324 2.428446 1.393978 0.000000 11 H 3.403634 3.882921 3.406811 2.151940 1.081619 12 H 3.864778 3.399195 2.155704 1.087709 2.146023 13 H 3.400787 2.159296 1.087637 2.159989 3.412287 14 H 2.151756 1.087608 2.159480 3.401905 3.888895 15 H 1.089038 2.150472 3.398651 3.866078 3.406464 16 H 2.545144 3.925513 4.744955 4.534014 3.422380 17 H 4.459142 5.792216 6.307496 5.674114 4.309426 18 O 4.579043 5.381611 5.169012 4.052810 2.899197 19 C 7.208215 8.224405 8.162337 7.057194 5.835344 20 C 7.737698 8.571546 8.292592 7.098196 6.056380 21 C 7.302970 7.968650 7.577762 6.413520 5.553876 22 C 8.279720 8.778080 8.214232 7.027254 6.381612 23 C 9.508314 10.029825 9.424133 8.175445 7.514877 24 C 9.856768 10.525039 10.017253 8.732540 7.904248 25 C 9.060285 9.869943 9.513661 8.258496 7.262938 26 H 9.575065 10.473953 10.191410 8.938939 7.859330 27 H 10.881776 11.549676 11.013253 9.704311 8.889174 28 H 10.312556 10.733195 10.033860 8.793623 8.262754 29 H 8.217228 8.565699 7.922438 6.806328 6.348925 30 H 6.375668 7.033495 6.712874 5.637764 4.780815 31 H 8.092939 9.174891 9.177413 8.089449 6.832301 32 H 6.294875 7.521358 7.776630 6.875412 5.505708 11 12 13 14 15 11 H 0.000000 12 H 2.468997 0.000000 13 H 4.302594 2.486484 0.000000 14 H 4.970505 4.302453 2.492286 0.000000 15 H 4.304103 4.953668 4.298551 2.472721 0.000000 16 H 3.811883 5.499806 5.806065 4.584973 2.270937 17 H 4.127527 6.418304 7.393829 6.598530 4.390937 18 O 2.160687 4.342708 6.095687 6.416927 5.197142 19 C 5.029815 7.291590 9.113836 9.214097 7.555702 20 C 5.164283 7.133949 9.141798 9.591648 8.240044 21 C 4.734334 6.372259 8.340200 8.969143 7.902131 22 C 5.554684 6.792666 8.848905 9.769965 8.967585 23 C 6.602480 7.865343 10.047057 11.046339 10.197878 24 C 6.928450 8.503167 10.730420 11.567101 10.472699 25 C 6.300725 8.184149 10.326947 10.908812 9.583381 26 H 6.889885 8.915635 11.049715 11.512635 10.029586 27 H 7.886471 9.428914 11.710546 12.600655 11.499775 28 H 7.368469 8.380399 10.571585 11.735991 11.049448 29 H 5.628951 6.504691 8.457706 9.514141 8.955247 30 H 4.093534 5.707071 7.494219 8.004437 6.960716 31 H 6.035688 8.343637 10.149095 10.146082 8.354907 32 H 4.941389 7.379069 8.826716 8.423202 6.393770 16 17 18 19 20 16 H 0.000000 17 H 2.251362 0.000000 18 O 4.097456 3.308974 0.000000 19 C 5.843662 3.909529 3.024524 0.000000 20 C 6.787936 5.103164 3.207275 1.467214 0.000000 21 C 6.803587 5.476315 2.884638 2.550239 1.406621 22 C 8.046518 6.838990 4.013275 3.805549 2.426041 23 C 9.123539 7.739500 5.093441 4.279062 2.815476 24 C 9.124422 7.492299 5.291415 3.743055 2.439872 25 C 8.055419 6.274814 4.500573 2.443532 1.409086 26 H 8.319243 6.380299 5.112040 2.615623 2.160216 27 H 10.090397 8.395023 6.314404 4.595975 3.422018 28 H 10.088202 8.785736 6.015849 5.366395 3.903027 29 H 8.302641 7.340637 4.326838 4.691475 3.407888 30 H 6.022918 4.914860 2.223481 2.799410 2.158135 31 H 6.498184 4.385302 4.082579 1.092379 2.139375 32 H 4.377653 2.170279 3.309012 2.070244 3.494991 21 22 23 24 25 21 C 0.000000 22 C 1.393551 0.000000 23 C 2.426891 1.396442 0.000000 24 C 2.800773 2.413389 1.396576 0.000000 25 C 2.419886 2.777971 2.413415 1.392728 0.000000 26 H 3.405773 3.866898 3.399457 2.151739 1.088998 27 H 3.888274 3.402164 2.159594 1.087523 2.152466 28 H 3.410706 2.159229 1.087573 2.159107 3.400751 29 H 2.147104 1.087795 2.154735 3.399314 3.865687 30 H 1.081115 2.150360 3.404554 3.881872 3.402961 31 H 3.412810 4.530889 4.753792 3.946959 2.569825 32 H 4.297540 5.663474 6.302804 5.796058 4.466157 26 27 28 29 30 26 H 0.000000 27 H 2.475169 0.000000 28 H 4.299454 2.491839 0.000000 29 H 4.954555 4.301853 2.484557 0.000000 30 H 4.302858 4.969375 4.300211 2.469273 0.000000 31 H 2.310711 4.613944 5.815664 5.492066 3.790604 32 H 4.404977 6.606770 7.388583 6.404619 4.108831 31 32 31 H 0.000000 32 H 2.262894 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250647 2.138779 -0.043323 2 6 0 0.015522 1.321238 0.007676 3 6 0 -1.228947 2.123526 0.028722 4 6 0 -2.529687 1.729345 0.018148 5 6 0 -3.206055 0.428993 0.072147 6 6 0 -4.516110 0.391513 -0.448200 7 6 0 -5.264189 -0.782686 -0.433275 8 6 0 -4.728592 -1.940955 0.133538 9 6 0 -3.443415 -1.908317 0.679879 10 6 0 -2.682556 -0.740599 0.653378 11 1 0 -1.684339 -0.731679 1.069770 12 1 0 -3.025293 -2.803787 1.134213 13 1 0 -5.310555 -2.859526 0.155913 14 1 0 -6.268829 -0.790313 -0.849847 15 1 0 -4.943654 1.297169 -0.875980 16 1 0 -3.235474 2.558329 -0.070528 17 1 0 -1.077882 3.200054 -0.030308 18 8 0 0.027172 0.081668 0.031613 19 6 0 2.551406 1.746547 -0.032909 20 6 0 3.212680 0.437644 -0.079890 21 6 0 2.698957 -0.705215 -0.719066 22 6 0 3.438889 -1.885915 -0.739870 23 6 0 4.691907 -1.957458 -0.127598 24 6 0 5.219675 -0.824679 0.495859 25 6 0 4.494250 0.364195 0.501233 26 1 0 4.913550 1.250589 0.974952 27 1 0 6.200322 -0.863783 0.964376 28 1 0 5.256762 -2.886711 -0.143199 29 1 0 3.030668 -2.761707 -1.239512 30 1 0 1.727333 -0.664968 -1.191439 31 1 0 3.261644 2.572737 0.046234 32 1 0 1.092081 3.214518 0.003774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9507660 0.1772509 0.1533461 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1104.0593071337 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000643 -0.000309 0.000682 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) = -726.733967783 A.U. after 13 cycles NFock= 13 Conv=0.32D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1537588254 words. Actual scratch disk usage= 1524138014 words. GetIJB would need an additional 58545228 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177962013D+00 E2= -0.3124774848D+00 alpha-beta T2 = 0.6133337403D+00 E2= -0.1697327069D+01 beta-beta T2 = 0.1177962013D+00 E2= -0.3124774848D+00 ANorm= 0.1359752236D+01 E2 = -0.2322282039D+01 EUMP2 = -0.72905624982171D+03 IDoAtm=11111111111111111111111111111111 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=3.49D-03 Max=9.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=3.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.58D-04 Max=1.81D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=1.03D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.44D-05 Max=2.35D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.52D-05 Max=2.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=5.92D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.81D-06 Max=2.03D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.18D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.89D-07 Max=2.29D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.21D-07 Max=6.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.19D-08 Max=9.11D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.22D-08 Max=3.38D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.13D-09 Max=1.78D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.98D-09 Max=8.62D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.61D-10 Max=3.47D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.87D-10 Max=8.14D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.25D-11 Max=1.73D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.35D-11 Max=4.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000054396 -0.000074943 -0.000462199 2 6 -0.000335921 0.000337021 0.000188774 3 6 0.000666825 -0.000397427 -0.000242830 4 6 -0.000312728 0.000117366 0.000353838 5 6 0.000157079 0.000668231 -0.000076432 6 6 -0.000016029 -0.000359186 -0.000084958 7 6 0.000220847 0.000159379 0.000075951 8 6 -0.000076227 -0.000170254 0.000281653 9 6 -0.000387044 0.000065746 -0.000261193 10 6 0.000313657 -0.000356031 -0.000005456 11 1 -0.000073700 0.000063529 0.000088732 12 1 0.000143056 -0.000051154 0.000028773 13 1 0.000029101 0.000037113 -0.000073306 14 1 -0.000076885 0.000057817 -0.000109882 15 1 -0.000051847 0.000141192 0.000018996 16 1 0.000027299 -0.000250588 0.000064984 17 1 -0.000152186 -0.000114967 -0.000054125 18 8 -0.000351184 -0.000092931 0.000018774 19 6 0.000044742 -0.000000288 0.000304983 20 6 -0.000014451 -0.000520765 0.000152484 21 6 0.000355990 0.000233287 -0.000966382 22 6 -0.000132772 0.000092559 0.000892303 23 6 -0.000424583 -0.000164075 -0.000762031 24 6 0.000060921 -0.000043604 0.000124315 25 6 0.000004376 -0.000037927 0.000116752 26 1 -0.000073514 -0.000074824 -0.000077269 27 1 0.000058593 0.000010254 0.000039894 28 1 0.000036473 -0.000015769 0.000003510 29 1 0.000235890 0.000044547 -0.000122079 30 1 0.000180147 0.000140374 0.000607624 31 1 -0.000095088 0.000354040 -0.000081328 32 1 0.000093557 0.000202277 0.000017129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966382 RMS 0.000266732 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 0.000720624 RMS 0.000165645 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 3 5 6 4 7 8 9 DE= -2.31D-04 DEPred=-2.01D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-02 DXNew= 6.0000D-01 2.6369D-01 Trust test= 1.15D+00 RLast= 8.79D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.01701 0.02437 0.02438 0.02453 0.02486 Eigenvalues --- 0.02517 0.02523 0.02532 0.02542 0.02626 Eigenvalues --- 0.02681 0.02700 0.02729 0.02735 0.02756 Eigenvalues --- 0.02774 0.02778 0.02791 0.02799 0.02810 Eigenvalues --- 0.02853 0.02866 0.02875 0.02919 0.02952 Eigenvalues --- 0.02973 0.03078 0.03111 0.03451 0.15585 Eigenvalues --- 0.15991 0.15993 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16020 Eigenvalues --- 0.16075 0.16149 0.16502 0.20843 0.21996 Eigenvalues --- 0.22001 0.22012 0.22020 0.22226 0.23219 Eigenvalues --- 0.23560 0.24089 0.24537 0.24987 0.26390 Eigenvalues --- 0.32036 0.32310 0.32904 0.32947 0.33057 Eigenvalues --- 0.33164 0.33417 0.33593 0.34010 0.34036 Eigenvalues --- 0.34212 0.34384 0.35211 0.43503 0.43965 Eigenvalues --- 0.47292 0.48935 0.49346 0.49943 0.50289 Eigenvalues --- 0.50825 0.51386 0.51482 0.53010 0.54336 Eigenvalues --- 0.55053 0.55383 0.56306 0.56797 0.57606 Eigenvalues --- 0.59271 0.61135 0.79017 0.93487 1.12018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.21765921D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18151 -0.18151 Iteration 1 RMS(Cart)= 0.01883538 RMS(Int)= 0.00005301 Iteration 2 RMS(Cart)= 0.00018358 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80069 0.00024 0.00133 0.00073 0.00207 2.80276 R2 2.56748 -0.00033 -0.00084 0.00003 -0.00081 2.56666 R3 2.05674 0.00007 -0.00007 0.00018 0.00010 2.05685 R4 2.79833 0.00038 0.00009 0.00050 0.00058 2.79892 R5 2.34299 0.00032 -0.00108 0.00001 -0.00106 2.34192 R6 2.56851 0.00028 -0.00044 0.00078 0.00034 2.56885 R7 2.05730 -0.00009 0.00016 -0.00039 -0.00023 2.05707 R8 2.77172 -0.00020 0.00063 -0.00031 0.00032 2.77205 R9 2.06423 0.00003 -0.00014 0.00012 -0.00002 2.06421 R10 2.66472 -0.00012 -0.00011 -0.00037 -0.00047 2.66425 R11 2.65896 0.00001 -0.00020 -0.00009 -0.00028 2.65868 R12 2.63113 0.00002 -0.00008 0.00007 -0.00002 2.63111 R13 2.05798 0.00000 0.00002 -0.00002 -0.00001 2.05798 R14 2.63867 0.00020 -0.00006 0.00032 0.00026 2.63893 R15 2.05528 -0.00010 0.00000 -0.00022 -0.00022 2.05506 R16 2.63969 0.00017 -0.00021 0.00026 0.00005 2.63974 R17 2.05534 -0.00008 0.00001 -0.00015 -0.00014 2.05520 R18 2.63424 0.00000 0.00004 0.00002 0.00006 2.63430 R19 2.05547 -0.00011 0.00001 -0.00024 -0.00023 2.05524 R20 2.04396 -0.00006 0.00011 -0.00026 -0.00015 2.04382 R21 2.77263 -0.00031 0.00108 -0.00030 0.00078 2.77341 R22 2.06430 0.00001 -0.00007 0.00006 -0.00001 2.06428 R23 2.65813 -0.00020 0.00018 -0.00033 -0.00014 2.65799 R24 2.66279 0.00000 -0.00031 -0.00035 -0.00066 2.66213 R25 2.63343 0.00018 -0.00046 0.00026 -0.00020 2.63324 R26 2.04301 0.00061 -0.00027 0.00111 0.00084 2.04385 R27 2.63889 0.00072 -0.00027 0.00101 0.00074 2.63963 R28 2.05563 -0.00019 -0.00008 -0.00024 -0.00032 2.05532 R29 2.63915 -0.00002 -0.00007 -0.00006 -0.00014 2.63901 R30 2.05521 -0.00004 0.00006 -0.00010 -0.00004 2.05517 R31 2.63187 -0.00003 0.00015 0.00001 0.00016 2.63204 R32 2.05512 -0.00006 -0.00003 -0.00014 -0.00018 2.05494 R33 2.05791 0.00005 0.00005 0.00006 0.00011 2.05801 A1 2.26316 -0.00049 -0.00243 -0.00231 -0.00475 2.25842 A2 2.00679 0.00021 0.00110 0.00046 0.00156 2.00835 A3 2.00919 0.00029 0.00114 0.00184 0.00297 2.01216 A4 1.98449 -0.00012 -0.00012 -0.00065 -0.00077 1.98372 A5 2.14639 -0.00011 -0.00069 0.00016 -0.00054 2.14585 A6 2.15231 0.00023 0.00082 0.00049 0.00131 2.15361 A7 2.27446 -0.00025 -0.00012 -0.00167 -0.00179 2.27267 A8 2.00243 -0.00001 0.00006 -0.00050 -0.00044 2.00199 A9 2.00330 0.00025 -0.00001 0.00185 0.00184 2.00513 A10 2.34358 0.00002 -0.00134 -0.00088 -0.00222 2.34136 A11 1.98109 0.00004 0.00079 0.00104 0.00183 1.98292 A12 1.95827 -0.00007 0.00054 -0.00013 0.00041 1.95869 A13 2.02461 0.00020 0.00027 0.00106 0.00131 2.02592 A14 2.19024 -0.00021 -0.00074 -0.00127 -0.00203 2.18821 A15 2.06688 0.00001 0.00035 0.00002 0.00037 2.06726 A16 2.11487 0.00003 -0.00017 -0.00008 -0.00025 2.11462 A17 2.08011 0.00004 -0.00007 0.00018 0.00009 2.08020 A18 2.08818 -0.00007 0.00027 -0.00013 0.00013 2.08831 A19 2.09188 0.00000 -0.00013 0.00006 -0.00007 2.09181 A20 2.09221 -0.00001 0.00021 -0.00005 0.00015 2.09236 A21 2.09899 0.00001 -0.00009 0.00000 -0.00010 2.09890 A22 2.08552 -0.00005 0.00024 -0.00007 0.00017 2.08569 A23 2.09865 0.00002 -0.00014 -0.00001 -0.00015 2.09850 A24 2.09899 0.00003 -0.00010 0.00009 -0.00001 2.09898 A25 2.11100 -0.00007 -0.00005 -0.00028 -0.00033 2.11067 A26 2.09186 0.00003 -0.00002 0.00007 0.00005 2.09191 A27 2.08032 0.00005 0.00007 0.00021 0.00028 2.08060 A28 2.09566 0.00009 -0.00024 0.00027 0.00002 2.09568 A29 2.08924 0.00005 -0.00005 0.00036 0.00029 2.08953 A30 2.09823 -0.00014 0.00029 -0.00064 -0.00036 2.09787 A31 2.33062 -0.00041 -0.00190 -0.00187 -0.00377 2.32685 A32 1.98743 0.00034 0.00127 0.00209 0.00335 1.99078 A33 1.96492 0.00007 0.00065 -0.00017 0.00048 1.96540 A34 2.18311 -0.00050 -0.00089 -0.00181 -0.00270 2.18041 A35 2.02997 0.00037 0.00029 0.00126 0.00154 2.03152 A36 2.06828 0.00013 0.00051 0.00033 0.00084 2.06912 A37 2.09584 0.00003 -0.00045 0.00011 -0.00035 2.09549 A38 2.09039 0.00009 -0.00046 0.00043 -0.00003 2.09035 A39 2.09695 -0.00013 0.00092 -0.00055 0.00036 2.09731 A40 2.10982 -0.00013 0.00006 -0.00025 -0.00019 2.10962 A41 2.08258 -0.00009 0.00057 -0.00059 -0.00003 2.08255 A42 2.09079 0.00022 -0.00062 0.00085 0.00022 2.09101 A43 2.08664 -0.00014 0.00047 -0.00038 0.00009 2.08672 A44 2.09846 0.00008 -0.00028 0.00023 -0.00005 2.09841 A45 2.09806 0.00006 -0.00019 0.00016 -0.00003 2.09803 A46 2.09125 0.00012 -0.00044 0.00049 0.00004 2.09130 A47 2.09893 -0.00002 0.00014 -0.00007 0.00007 2.09900 A48 2.09291 -0.00009 0.00030 -0.00043 -0.00013 2.09277 A49 2.11371 -0.00001 -0.00018 -0.00030 -0.00048 2.11323 A50 2.07963 0.00012 -0.00005 0.00059 0.00054 2.08017 A51 2.08972 -0.00012 0.00022 -0.00029 -0.00008 2.08964 D1 3.10265 -0.00015 -0.00199 -0.00778 -0.00977 3.09289 D2 -0.03784 -0.00010 -0.00324 -0.00435 -0.00759 -0.04543 D3 0.06344 -0.00018 0.00053 -0.00781 -0.00728 0.05616 D4 -3.07706 -0.00013 -0.00072 -0.00438 -0.00510 -3.08215 D5 0.10256 0.00005 0.00178 0.00299 0.00477 0.10733 D6 -3.01460 -0.00004 0.00106 -0.00028 0.00078 -3.01382 D7 -3.14153 0.00008 -0.00075 0.00296 0.00221 -3.13932 D8 0.02450 -0.00002 -0.00147 -0.00031 -0.00178 0.02272 D9 3.08798 -0.00021 -0.00314 -0.00845 -0.01159 3.07639 D10 0.03495 -0.00010 -0.00213 -0.00385 -0.00598 0.02897 D11 -0.05472 -0.00027 -0.00189 -0.01189 -0.01378 -0.06850 D12 -3.10775 -0.00016 -0.00088 -0.00730 -0.00817 -3.11592 D13 0.08429 0.00011 0.00256 0.00452 0.00709 0.09137 D14 -3.03110 0.00007 0.00285 0.00266 0.00551 -3.02559 D15 3.13728 -0.00001 0.00155 -0.00017 0.00138 3.13866 D16 0.02189 -0.00005 0.00184 -0.00204 -0.00020 0.02169 D17 -2.74522 0.00017 0.00074 0.00740 0.00814 -2.73708 D18 0.45546 0.00026 0.00354 0.01126 0.01480 0.47026 D19 0.37042 0.00021 0.00045 0.00926 0.00972 0.38014 D20 -2.71209 0.00030 0.00326 0.01312 0.01638 -2.69571 D21 -3.12515 0.00001 0.00241 0.00055 0.00297 -3.12218 D22 0.02542 0.00014 0.00006 0.00506 0.00513 0.03055 D23 -0.03825 -0.00008 -0.00022 -0.00307 -0.00330 -0.04155 D24 3.11231 0.00005 -0.00257 0.00144 -0.00113 3.11118 D25 3.10511 -0.00004 -0.00179 -0.00186 -0.00365 3.10146 D26 -0.04740 -0.00007 -0.00464 -0.00348 -0.00811 -0.05551 D27 0.02390 0.00005 0.00108 0.00205 0.00313 0.02703 D28 -3.12861 0.00002 -0.00177 0.00044 -0.00133 -3.12994 D29 0.02702 0.00009 -0.00033 0.00318 0.00285 0.02987 D30 -3.13033 0.00011 -0.00142 0.00351 0.00209 -3.12824 D31 -3.12359 -0.00004 0.00202 -0.00135 0.00067 -3.12292 D32 0.00225 -0.00002 0.00093 -0.00103 -0.00009 0.00216 D33 -0.00100 -0.00006 0.00002 -0.00221 -0.00219 -0.00319 D34 3.13283 -0.00001 -0.00027 -0.00036 -0.00063 3.13219 D35 -3.12678 -0.00008 0.00111 -0.00253 -0.00142 -3.12820 D36 0.00705 -0.00003 0.00081 -0.00068 0.00013 0.00718 D37 -0.01307 0.00003 0.00085 0.00123 0.00208 -0.01099 D38 3.12807 -0.00002 0.00026 -0.00088 -0.00062 3.12746 D39 3.13629 -0.00002 0.00114 -0.00062 0.00053 3.13681 D40 -0.00575 -0.00008 0.00056 -0.00273 -0.00217 -0.00792 D41 0.00129 -0.00002 -0.00141 -0.00117 -0.00258 -0.00129 D42 -3.12933 0.00001 0.00145 0.00044 0.00190 -3.12743 D43 -3.13986 0.00003 -0.00083 0.00093 0.00010 -3.13976 D44 0.01270 0.00006 0.00203 0.00254 0.00458 0.01728 D45 0.52120 0.00024 0.00282 0.01205 0.01487 0.53607 D46 -2.68636 0.00017 0.00111 0.00816 0.00927 -2.67709 D47 -2.64459 0.00034 0.00354 0.01531 0.01885 -2.62574 D48 0.43103 0.00026 0.00183 0.01142 0.01325 0.44428 D49 3.10157 -0.00003 -0.00199 -0.00222 -0.00420 3.09737 D50 -0.04299 -0.00013 -0.00400 -0.00561 -0.00960 -0.05259 D51 0.02727 0.00004 -0.00024 0.00172 0.00149 0.02876 D52 -3.11728 -0.00006 -0.00225 -0.00167 -0.00392 -3.12120 D53 -3.12594 0.00008 0.00058 0.00265 0.00325 -3.12269 D54 0.03249 0.00009 0.00142 0.00318 0.00461 0.03711 D55 -0.04577 -0.00002 -0.00106 -0.00106 -0.00212 -0.04789 D56 3.11266 -0.00001 -0.00022 -0.00053 -0.00075 3.11191 D57 0.00389 -0.00008 0.00103 -0.00262 -0.00159 0.00230 D58 -3.13933 0.00002 0.00074 0.00077 0.00151 -3.13782 D59 -3.13473 0.00002 0.00304 0.00079 0.00383 -3.13089 D60 0.00524 0.00012 0.00275 0.00418 0.00693 0.01217 D61 -0.01758 0.00009 -0.00052 0.00281 0.00229 -0.01530 D62 3.13281 0.00004 -0.00088 0.00115 0.00027 3.13308 D63 3.12564 -0.00001 -0.00023 -0.00060 -0.00082 3.12482 D64 -0.00715 -0.00006 -0.00059 -0.00225 -0.00284 -0.00999 D65 -0.00062 -0.00006 -0.00076 -0.00212 -0.00288 -0.00350 D66 -3.12699 -0.00003 -0.00023 -0.00109 -0.00133 -3.12832 D67 3.13217 -0.00001 -0.00041 -0.00046 -0.00087 3.13131 D68 0.00580 0.00001 0.00012 0.00056 0.00069 0.00649 D69 0.03268 0.00003 0.00156 0.00127 0.00283 0.03551 D70 -3.12584 0.00002 0.00071 0.00074 0.00146 -3.12439 D71 -3.12408 0.00000 0.00103 0.00026 0.00128 -3.12280 D72 0.00058 0.00000 0.00018 -0.00027 -0.00009 0.00049 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.064188 0.001800 NO RMS Displacement 0.018749 0.001200 NO Predicted change in Energy=-3.030930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341286 0.089495 0.344082 2 6 0 -0.485083 0.056706 1.819887 3 6 0 0.806576 -0.010555 2.541566 4 6 0 1.069111 0.012763 3.875146 5 6 0 0.233951 0.012059 5.081095 6 6 0 0.827748 0.538385 6.246470 7 6 0 0.138462 0.568017 7.455838 8 6 0 -1.150920 0.037490 7.534202 9 6 0 -1.737816 -0.515293 6.393461 10 6 0 -1.059680 -0.532905 5.175642 11 1 0 -1.530484 -0.952106 4.296809 12 1 0 -2.736550 -0.941983 6.451029 13 1 0 -1.691628 0.049463 8.477753 14 1 0 0.611956 0.990122 8.339165 15 1 0 1.839733 0.937190 6.193212 16 1 0 2.134634 0.062238 4.110522 17 1 0 1.686727 0.001590 1.901148 18 8 0 -1.584887 0.079885 2.390623 19 6 0 -1.302276 0.099327 -0.615689 20 6 0 -2.766060 0.196907 -0.573928 21 6 0 -3.499350 0.889626 0.406275 22 6 0 -4.888200 0.960975 0.318512 23 6 0 -5.572262 0.348655 -0.734232 24 6 0 -4.853407 -0.328526 -1.721599 25 6 0 -3.463490 -0.384206 -1.651166 26 1 0 -2.903451 -0.898923 -2.430564 27 1 0 -5.373438 -0.798756 -2.552837 28 1 0 -6.657051 0.404218 -0.788185 29 1 0 -5.442945 1.502763 1.081175 30 1 0 -2.982060 1.359564 1.231705 31 1 0 -0.916999 -0.002096 -1.632818 32 1 0 0.680356 0.005143 -0.021742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483156 0.000000 3 C 2.481236 1.481124 0.000000 4 C 3.803093 2.577119 1.359376 0.000000 5 C 4.772440 3.339833 2.603386 1.466903 0.000000 6 C 6.033765 4.642217 3.745410 2.440842 1.409863 7 C 7.143963 5.693347 4.993114 3.741092 2.440822 8 C 7.235746 5.753008 5.362882 4.279934 2.817134 9 C 6.237872 4.776412 4.643898 3.807833 2.426576 10 C 4.924169 3.455271 3.270186 2.553585 1.406914 11 H 4.257132 2.871534 3.070707 2.804757 2.158228 12 H 6.640484 5.245375 5.357723 4.693587 3.407461 13 H 8.245097 6.766313 6.440725 5.367217 3.904682 14 H 8.101923 6.676507 5.886543 4.592569 3.422647 15 H 6.299821 5.030506 3.911541 2.611867 2.161297 16 H 4.507438 3.479937 2.056857 1.092332 2.134743 17 H 2.558323 2.174028 1.088553 2.068391 3.496102 18 O 2.394779 1.239293 2.397928 3.041713 3.248294 19 C 1.358219 2.569368 3.798367 5.079229 5.900929 20 C 2.594959 3.309511 4.744794 5.876794 6.404181 21 C 3.258442 3.431889 4.889866 5.802826 6.046620 22 C 4.629747 4.739121 6.190017 7.002736 7.058263 23 C 5.347245 5.699837 7.179795 8.091169 8.224563 24 C 4.980062 5.636735 7.093031 8.155750 8.501404 25 C 3.735448 4.594945 5.996006 7.158365 7.690998 26 H 3.903886 4.982777 6.267023 7.508289 8.191350 27 H 5.873984 6.614268 8.047781 9.136956 9.506690 28 H 6.424170 6.709396 8.183215 9.032911 9.060251 29 H 5.344863 5.217008 6.593890 7.241080 7.102726 30 H 3.061803 2.877202 4.236357 5.021318 5.193872 31 H 2.061060 3.480112 4.516223 5.855128 6.811866 32 H 1.088437 2.180024 2.566462 3.916239 5.122331 6 7 8 9 10 6 C 0.000000 7 C 1.392324 0.000000 8 C 2.413354 1.396461 0.000000 9 C 2.777402 2.413011 1.396891 0.000000 10 C 2.420066 2.801226 2.428267 1.394010 0.000000 11 H 3.403527 3.882733 3.406476 2.151684 1.081542 12 H 3.864913 3.399328 2.155656 1.087588 2.146124 13 H 3.400724 2.159268 1.087565 2.159943 3.412103 14 H 2.151745 1.087491 2.159446 3.401980 3.888683 15 H 1.089034 2.150544 3.398782 3.866351 3.406351 16 H 2.548910 3.928315 4.745215 4.532243 3.419404 17 H 4.461818 5.794182 6.307521 5.672349 4.307058 18 O 4.571497 5.372579 5.162027 4.049733 2.899601 19 C 7.198542 8.212487 8.151531 7.049514 5.830788 20 C 7.716858 8.546995 8.268970 7.078774 6.041682 21 C 7.277021 7.939361 7.553053 6.397125 5.542784 22 C 8.245686 8.738602 8.178402 7.000664 6.362465 23 C 9.472398 9.986878 9.381475 8.139619 7.487801 24 C 9.824316 10.485605 9.975581 8.694596 7.874394 25 C 9.035406 9.839630 9.481392 8.228680 7.239180 26 H 9.553985 10.447301 10.160944 8.908945 7.835039 27 H 10.847601 11.507505 10.967101 9.660970 8.854861 28 H 10.272614 10.685024 9.985694 8.753309 8.232618 29 H 8.181191 8.524211 7.887335 6.783872 6.334163 30 H 6.351129 7.007427 6.694954 5.630893 4.778245 31 H 8.088229 9.167481 9.170089 8.084446 6.830611 32 H 6.292580 7.518290 7.774761 6.875555 5.507271 11 12 13 14 15 11 H 0.000000 12 H 2.468878 0.000000 13 H 4.302255 2.486451 0.000000 14 H 4.970205 4.302392 2.492097 0.000000 15 H 4.303968 4.953799 4.298570 2.472924 0.000000 16 H 3.807451 5.496805 5.806303 4.589220 2.278180 17 H 4.123005 6.415381 7.393734 6.601545 4.395517 18 O 2.168296 4.342514 6.088142 6.406232 5.188707 19 C 5.028939 7.285600 9.101911 9.200392 7.545553 20 C 5.154703 7.116738 9.116418 9.564697 8.219218 21 C 4.733357 6.362052 8.313995 8.935530 7.873799 22 C 5.546259 6.771898 8.810343 9.725402 8.931839 23 C 6.583261 7.831665 10.000475 10.999208 10.162358 24 C 6.903036 8.464589 10.684873 11.525103 10.442433 25 C 6.279923 8.153841 10.291869 10.876799 9.560572 26 H 6.866252 8.883265 11.016322 11.485367 10.011924 27 H 7.855537 9.383138 11.659722 12.556302 11.468946 28 H 7.347004 8.341990 10.518503 11.682905 11.009964 29 H 5.627969 6.491277 8.419847 9.465889 8.915727 30 H 4.104358 5.709529 7.475747 7.973044 6.931424 31 H 6.036502 8.339228 10.140333 10.137192 8.350364 32 H 4.945101 7.380316 8.824381 8.419005 6.390503 16 17 18 19 20 16 H 0.000000 17 H 2.255135 0.000000 18 O 4.097951 3.308953 0.000000 19 C 5.843869 3.908728 3.019629 0.000000 20 C 6.780783 5.098182 3.193342 1.467627 0.000000 21 C 6.793217 5.469794 2.873759 2.548748 1.406546 22 C 8.031642 6.830433 3.997730 3.804474 2.425640 23 C 9.107685 7.730368 5.073078 4.278902 2.814870 24 C 9.110382 7.483758 5.268814 3.743879 2.439313 25 C 8.045829 6.268374 4.481137 2.444763 1.408738 26 H 8.312157 6.375295 5.093184 2.618022 2.160282 27 H 10.075357 8.385968 6.289907 4.597114 3.421380 28 H 10.070155 8.775719 5.994736 5.366221 3.902396 29 H 8.286843 7.331991 4.315536 4.689790 3.407395 30 H 6.012587 4.908138 2.220982 2.796916 2.158411 31 H 6.504042 4.389569 4.079323 1.092371 2.140064 32 H 4.381072 2.170323 3.310049 2.071828 3.495635 21 22 23 24 25 21 C 0.000000 22 C 1.393448 0.000000 23 C 2.427008 1.396834 0.000000 24 C 2.800930 2.413727 1.396503 0.000000 25 C 2.420123 2.778299 2.413456 1.392814 0.000000 26 H 3.406120 3.867282 3.399491 2.151816 1.089054 27 H 3.888339 3.402463 2.159492 1.087430 2.152385 28 H 3.410781 2.159535 1.087550 2.159006 3.400762 29 H 2.146856 1.087627 2.155085 3.399517 3.865823 30 H 1.081558 2.150852 3.405289 3.882473 3.403448 31 H 3.409047 4.528314 4.754151 3.950917 2.575065 32 H 4.293653 5.660230 6.302450 5.798568 4.469684 26 27 28 29 30 26 H 0.000000 27 H 2.475039 0.000000 28 H 4.299429 2.491747 0.000000 29 H 4.954739 4.302077 2.485028 0.000000 30 H 4.303389 4.969888 4.300954 2.469640 0.000000 31 H 2.320924 4.619626 5.816071 5.487672 3.784718 32 H 4.411738 6.610682 7.388115 6.399540 4.101083 31 32 31 H 0.000000 32 H 2.268736 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253077 2.147990 -0.050633 2 6 0 0.018470 1.328237 0.008549 3 6 0 -1.226510 2.130037 0.038020 4 6 0 -2.526590 1.733173 0.023997 5 6 0 -3.197560 0.429638 0.072980 6 6 0 -4.502664 0.384040 -0.458375 7 6 0 -5.245156 -0.793710 -0.445080 8 6 0 -4.710071 -1.946246 0.134100 9 6 0 -3.430081 -1.905108 0.691985 10 6 0 -2.674825 -0.733688 0.666975 11 1 0 -1.679900 -0.718704 1.090805 12 1 0 -3.012927 -2.795748 1.156303 13 1 0 -5.288043 -2.867266 0.155719 14 1 0 -6.245298 -0.808550 -0.871849 15 1 0 -4.929993 1.285436 -0.895262 16 1 0 -3.235497 2.559789 -0.061708 17 1 0 -1.075633 3.206729 -0.015993 18 8 0 0.032625 0.089295 0.034442 19 6 0 2.552221 1.751969 -0.038418 20 6 0 3.204766 0.438077 -0.080883 21 6 0 2.688436 -0.696869 -0.731784 22 6 0 3.419865 -1.882732 -0.752675 23 6 0 4.667653 -1.966294 -0.130429 24 6 0 5.197174 -0.841318 0.505381 25 6 0 4.480610 0.353019 0.510328 26 1 0 4.902180 1.233732 0.992679 27 1 0 6.173023 -0.890104 0.982711 28 1 0 5.226071 -2.899397 -0.146372 29 1 0 3.010701 -2.751976 -1.262511 30 1 0 1.718999 -0.647756 -1.208803 31 1 0 3.267824 2.574121 0.034073 32 1 0 1.094612 3.224047 -0.009568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9441301 0.1783858 0.1541794 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1104.8920622529 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 -0.000036 0.000215 Ang= -0.04 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) = -726.733971468 A.U. after 12 cycles NFock= 12 Conv=0.58D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1540252154 words. Actual scratch disk usage= 1526850042 words. GetIJB would need an additional 58546568 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177875574D+00 E2= -0.3124788028D+00 alpha-beta T2 = 0.6133337890D+00 E2= -0.1697370869D+01 beta-beta T2 = 0.1177875574D+00 E2= -0.3124788028D+00 ANorm= 0.1359745897D+01 E2 = -0.2322328475D+01 EUMP2 = -0.72905629994259D+03 IDoAtm=11111111111111111111111111111111 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=3.49D-03 Max=9.51D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=3.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.57D-04 Max=1.81D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.42D-05 Max=2.32D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.51D-05 Max=2.06D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.37D-05 Max=5.88D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.81D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.77D-06 Max=5.17D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.88D-07 Max=2.29D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.21D-07 Max=6.09D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.19D-08 Max=9.10D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.23D-08 Max=3.38D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.21D-09 Max=1.80D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.01D-09 Max=8.73D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.70D-10 Max=3.50D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.88D-10 Max=8.20D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.35D-11 Max=1.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.48D-11 Max=4.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000165375 -0.000079858 0.000165190 2 6 0.000468491 -0.000064270 -0.000590787 3 6 0.000471793 -0.000121258 0.000113351 4 6 -0.000374536 0.000067425 0.000104801 5 6 0.000202752 0.000406009 -0.000226996 6 6 0.000021051 -0.000251068 -0.000040863 7 6 0.000052616 0.000125433 0.000022694 8 6 0.000000999 -0.000121310 0.000221948 9 6 -0.000238674 0.000047020 -0.000215537 10 6 0.000159881 -0.000082607 0.000052270 11 1 -0.000040991 -0.000074985 -0.000006206 12 1 0.000058956 -0.000053605 0.000021726 13 1 -0.000000927 0.000042284 -0.000033773 14 1 -0.000015076 0.000037105 -0.000038110 15 1 -0.000044648 0.000144835 0.000007570 16 1 0.000061717 -0.000269689 -0.000029882 17 1 -0.000011678 -0.000098106 0.000031825 18 8 -0.000575150 -0.000105086 0.000575305 19 6 -0.000245893 0.000188042 0.000098166 20 6 0.000281251 -0.000347186 0.000207083 21 6 0.000328662 0.000097107 -0.000796114 22 6 -0.000255473 0.000043054 0.000571696 23 6 -0.000291653 -0.000060442 -0.000479398 24 6 0.000103385 -0.000030082 0.000137871 25 6 -0.000075806 -0.000074048 0.000047067 26 1 -0.000048242 -0.000055468 -0.000023986 27 1 0.000013595 0.000011500 -0.000021626 28 1 0.000022597 -0.000009502 0.000011072 29 1 0.000129980 0.000028718 -0.000023075 30 1 -0.000041504 0.000237360 0.000177665 31 1 0.000050920 0.000223927 -0.000020146 32 1 -0.000003021 0.000198748 -0.000020800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796114 RMS 0.000215407 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 0.000773396 RMS 0.000169770 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 3 5 6 4 7 8 9 10 DE= -5.01D-05 DEPred=-3.03D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 6.0000D-01 1.5964D-01 Trust test= 1.65D+00 RLast= 5.32D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00440 0.02437 0.02448 0.02458 0.02469 Eigenvalues --- 0.02521 0.02529 0.02541 0.02580 0.02647 Eigenvalues --- 0.02689 0.02722 0.02725 0.02739 0.02770 Eigenvalues --- 0.02776 0.02778 0.02797 0.02803 0.02823 Eigenvalues --- 0.02839 0.02854 0.02874 0.02918 0.02966 Eigenvalues --- 0.03020 0.03063 0.03106 0.03489 0.15514 Eigenvalues --- 0.15991 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16038 Eigenvalues --- 0.16045 0.16307 0.16577 0.20632 0.21995 Eigenvalues --- 0.21999 0.22012 0.22104 0.22216 0.23087 Eigenvalues --- 0.23509 0.24156 0.24567 0.24865 0.26429 Eigenvalues --- 0.32033 0.32335 0.32903 0.32949 0.33060 Eigenvalues --- 0.33199 0.33417 0.33594 0.34010 0.34056 Eigenvalues --- 0.34209 0.34386 0.35207 0.43559 0.45715 Eigenvalues --- 0.47351 0.48917 0.49855 0.50053 0.50634 Eigenvalues --- 0.50787 0.51480 0.51491 0.53040 0.54339 Eigenvalues --- 0.55059 0.55474 0.56394 0.56799 0.57538 Eigenvalues --- 0.59331 0.60849 0.85907 1.04004 1.18218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.53530763D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84457 -1.82679 -0.01778 Iteration 1 RMS(Cart)= 0.06342319 RMS(Int)= 0.00062331 Iteration 2 RMS(Cart)= 0.00231838 RMS(Int)= 0.00002320 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00002319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80276 -0.00004 0.00394 0.00101 0.00495 2.80771 R2 2.56666 0.00010 -0.00158 -0.00091 -0.00249 2.56417 R3 2.05685 -0.00001 0.00019 -0.00027 -0.00009 2.05676 R4 2.79892 0.00027 0.00109 0.00072 0.00181 2.80072 R5 2.34192 0.00077 -0.00207 -0.00028 -0.00235 2.33957 R6 2.56885 -0.00019 0.00059 -0.00112 -0.00053 2.56832 R7 2.05707 -0.00003 -0.00042 -0.00008 -0.00050 2.05657 R8 2.77205 -0.00028 0.00066 -0.00018 0.00047 2.77252 R9 2.06421 0.00004 -0.00005 0.00011 0.00006 2.06427 R10 2.66425 -0.00005 -0.00087 -0.00053 -0.00140 2.66285 R11 2.65868 0.00003 -0.00054 -0.00025 -0.00078 2.65790 R12 2.63111 0.00005 -0.00004 0.00005 0.00001 2.63112 R13 2.05798 0.00001 -0.00001 0.00010 0.00009 2.05807 R14 2.63893 0.00012 0.00046 0.00007 0.00053 2.63946 R15 2.05506 -0.00002 -0.00041 0.00012 -0.00029 2.05477 R16 2.63974 0.00016 0.00007 0.00005 0.00011 2.63985 R17 2.05520 -0.00003 -0.00025 0.00007 -0.00018 2.05502 R18 2.63430 0.00000 0.00011 0.00003 0.00015 2.63444 R19 2.05524 -0.00003 -0.00042 0.00008 -0.00034 2.05490 R20 2.04382 0.00005 -0.00026 0.00022 -0.00004 2.04378 R21 2.77341 -0.00018 0.00155 0.00033 0.00188 2.77529 R22 2.06428 0.00002 -0.00003 0.00010 0.00007 2.06435 R23 2.65799 -0.00013 -0.00025 -0.00049 -0.00072 2.65727 R24 2.66213 0.00010 -0.00124 -0.00076 -0.00200 2.66013 R25 2.63324 0.00027 -0.00041 0.00010 -0.00030 2.63294 R26 2.04385 0.00022 0.00152 0.00024 0.00176 2.04560 R27 2.63963 0.00038 0.00134 0.00035 0.00169 2.64132 R28 2.05532 -0.00007 -0.00059 0.00011 -0.00049 2.05483 R29 2.63901 -0.00002 -0.00026 -0.00018 -0.00046 2.63855 R30 2.05517 -0.00002 -0.00007 -0.00004 -0.00011 2.05506 R31 2.63204 -0.00001 0.00031 0.00023 0.00054 2.63257 R32 2.05494 0.00001 -0.00033 0.00015 -0.00018 2.05476 R33 2.05801 0.00002 0.00020 0.00000 0.00020 2.05821 A1 2.25842 0.00065 -0.00899 -0.00355 -0.01256 2.24586 A2 2.00835 -0.00030 0.00298 0.00150 0.00446 2.01281 A3 2.01216 -0.00034 0.00559 0.00166 0.00723 2.01939 A4 1.98372 -0.00007 -0.00144 0.00059 -0.00085 1.98287 A5 2.14585 0.00033 -0.00106 -0.00034 -0.00140 2.14445 A6 2.15361 -0.00026 0.00249 -0.00023 0.00226 2.15587 A7 2.27267 -0.00042 -0.00332 -0.00343 -0.00680 2.26587 A8 2.00199 0.00024 -0.00081 0.00176 0.00089 2.00288 A9 2.00513 0.00018 0.00339 0.00113 0.00447 2.00960 A10 2.34136 -0.00019 -0.00423 -0.00337 -0.00760 2.33377 A11 1.98292 0.00005 0.00346 0.00132 0.00478 1.98770 A12 1.95869 0.00014 0.00082 0.00203 0.00285 1.96153 A13 2.02592 0.00022 0.00244 0.00170 0.00406 2.02998 A14 2.18821 -0.00021 -0.00381 -0.00220 -0.00608 2.18213 A15 2.06726 -0.00001 0.00072 0.00021 0.00089 2.06814 A16 2.11462 0.00001 -0.00047 -0.00027 -0.00075 2.11387 A17 2.08020 0.00004 0.00017 0.00011 0.00026 2.08047 A18 2.08831 -0.00005 0.00027 0.00011 0.00037 2.08868 A19 2.09181 0.00002 -0.00014 0.00009 -0.00005 2.09175 A20 2.09236 -0.00003 0.00030 -0.00003 0.00028 2.09264 A21 2.09890 0.00001 -0.00019 -0.00010 -0.00028 2.09862 A22 2.08569 -0.00004 0.00034 0.00004 0.00037 2.08605 A23 2.09850 0.00002 -0.00029 -0.00011 -0.00040 2.09810 A24 2.09898 0.00003 -0.00004 0.00009 0.00005 2.09903 A25 2.11067 -0.00005 -0.00062 -0.00034 -0.00097 2.10970 A26 2.09191 0.00002 0.00009 0.00002 0.00009 2.09200 A27 2.08060 0.00003 0.00052 0.00031 0.00082 2.08142 A28 2.09568 0.00007 0.00001 0.00016 0.00017 2.09584 A29 2.08953 0.00001 0.00053 0.00008 0.00059 2.09012 A30 2.09787 -0.00008 -0.00064 -0.00027 -0.00095 2.09693 A31 2.32685 0.00061 -0.00713 -0.00409 -0.01123 2.31562 A32 1.99078 -0.00034 0.00631 0.00185 0.00816 1.99894 A33 1.96540 -0.00027 0.00094 0.00220 0.00314 1.96854 A34 2.18041 0.00012 -0.00507 -0.00291 -0.00804 2.17237 A35 2.03152 0.00000 0.00287 0.00253 0.00533 2.03685 A36 2.06912 -0.00013 0.00159 -0.00003 0.00154 2.07066 A37 2.09549 0.00015 -0.00069 0.00072 0.00002 2.09551 A38 2.09035 0.00010 -0.00011 0.00017 0.00001 2.09036 A39 2.09731 -0.00026 0.00075 -0.00091 -0.00021 2.09710 A40 2.10962 -0.00010 -0.00035 -0.00075 -0.00110 2.10852 A41 2.08255 -0.00006 0.00000 0.00031 0.00029 2.08285 A42 2.09101 0.00016 0.00035 0.00043 0.00075 2.09176 A43 2.08672 -0.00014 0.00021 -0.00009 0.00011 2.08683 A44 2.09841 0.00007 -0.00011 -0.00015 -0.00027 2.09814 A45 2.09803 0.00008 -0.00007 0.00025 0.00018 2.09821 A46 2.09130 0.00012 0.00004 0.00042 0.00045 2.09174 A47 2.09900 -0.00004 0.00014 -0.00022 -0.00008 2.09892 A48 2.09277 -0.00008 -0.00022 -0.00024 -0.00046 2.09232 A49 2.11323 0.00010 -0.00090 -0.00037 -0.00127 2.11196 A50 2.08017 0.00002 0.00098 0.00023 0.00120 2.08137 A51 2.08964 -0.00011 -0.00012 0.00011 -0.00002 2.08962 D1 3.09289 -0.00011 -0.01821 -0.01218 -0.03038 3.06250 D2 -0.04543 -0.00011 -0.01431 -0.01938 -0.03368 -0.07911 D3 0.05616 -0.00006 -0.01337 -0.00747 -0.02085 0.03531 D4 -3.08215 -0.00006 -0.00947 -0.01467 -0.02415 -3.10630 D5 0.10733 0.00017 0.00898 0.00586 0.01485 0.12218 D6 -3.01382 0.00020 0.00155 0.00808 0.00962 -3.00419 D7 -3.13932 0.00013 0.00401 0.00113 0.00514 -3.13417 D8 0.02272 0.00015 -0.00342 0.00335 -0.00008 0.02264 D9 3.07639 -0.00022 -0.02168 -0.02608 -0.04775 3.02864 D10 0.02897 -0.00015 -0.01124 -0.01870 -0.02995 -0.00098 D11 -0.06850 -0.00022 -0.02560 -0.01883 -0.04443 -0.11293 D12 -3.11592 -0.00015 -0.01516 -0.01146 -0.02663 3.14063 D13 0.09137 0.00001 0.01332 0.00460 0.01793 0.10931 D14 -3.02559 0.00000 0.01044 0.00568 0.01613 -3.00946 D15 3.13866 -0.00006 0.00269 -0.00276 -0.00008 3.13858 D16 0.02169 -0.00007 -0.00019 -0.00168 -0.00188 0.01981 D17 -2.73708 0.00021 0.01509 0.02133 0.03643 -2.70064 D18 0.47026 0.00022 0.02765 0.02682 0.05446 0.52472 D19 0.38014 0.00022 0.01798 0.02025 0.03824 0.41838 D20 -2.69571 0.00023 0.03053 0.02574 0.05627 -2.63944 D21 -3.12218 -0.00003 0.00571 0.00103 0.00681 -3.11537 D22 0.03055 0.00009 0.00947 0.00575 0.01528 0.04584 D23 -0.04155 -0.00005 -0.00610 -0.00416 -0.01027 -0.05182 D24 3.11118 0.00007 -0.00234 0.00056 -0.00180 3.10938 D25 3.10146 0.00001 -0.00690 -0.00222 -0.00906 3.09240 D26 -0.05551 0.00003 -0.01541 -0.00431 -0.01968 -0.07519 D27 0.02703 0.00002 0.00588 0.00334 0.00923 0.03626 D28 -3.12994 0.00004 -0.00263 0.00125 -0.00139 -3.13133 D29 0.02987 0.00007 0.00522 0.00412 0.00935 0.03921 D30 -3.12824 0.00007 0.00371 0.00192 0.00563 -3.12261 D31 -3.12292 -0.00005 0.00144 -0.00063 0.00083 -3.12209 D32 0.00216 -0.00005 -0.00008 -0.00282 -0.00289 -0.00073 D33 -0.00319 -0.00005 -0.00403 -0.00318 -0.00722 -0.01041 D34 3.13219 0.00000 -0.00120 -0.00086 -0.00207 3.13013 D35 -3.12820 -0.00005 -0.00252 -0.00098 -0.00350 -3.13170 D36 0.00718 -0.00001 0.00032 0.00134 0.00166 0.00884 D37 -0.01099 0.00002 0.00392 0.00243 0.00634 -0.00465 D38 3.12746 -0.00002 -0.00111 -0.00138 -0.00249 3.12497 D39 3.13681 -0.00003 0.00108 0.00011 0.00118 3.13800 D40 -0.00792 -0.00007 -0.00395 -0.00370 -0.00765 -0.01557 D41 -0.00129 0.00000 -0.00490 -0.00254 -0.00743 -0.00872 D42 -3.12743 -0.00003 0.00364 -0.00044 0.00322 -3.12422 D43 -3.13976 0.00004 0.00010 0.00125 0.00135 -3.13841 D44 0.01728 0.00001 0.00864 0.00335 0.01200 0.02928 D45 0.53607 0.00047 0.02771 0.03228 0.05998 0.59605 D46 -2.67709 0.00037 0.01721 0.02546 0.04269 -2.63440 D47 -2.62574 0.00045 0.03511 0.03009 0.06518 -2.56056 D48 0.44428 0.00034 0.02462 0.02326 0.04789 0.49217 D49 3.09737 -0.00002 -0.00795 -0.00343 -0.01130 3.08607 D50 -0.05259 -0.00001 -0.01811 -0.00705 -0.02510 -0.07769 D51 0.02876 0.00008 0.00272 0.00345 0.00617 0.03493 D52 -3.12120 0.00009 -0.00744 -0.00018 -0.00763 -3.12883 D53 -3.12269 0.00004 0.00604 0.00316 0.00929 -3.11340 D54 0.03711 0.00007 0.00865 0.00591 0.01464 0.05175 D55 -0.04789 -0.00005 -0.00402 -0.00335 -0.00738 -0.05527 D56 3.11191 -0.00002 -0.00141 -0.00059 -0.00203 3.10988 D57 0.00230 -0.00009 -0.00284 -0.00351 -0.00633 -0.00403 D58 -3.13782 0.00000 0.00285 0.00098 0.00383 -3.13399 D59 -3.13089 -0.00010 0.00737 0.00012 0.00752 -3.12337 D60 0.01217 -0.00001 0.01305 0.00461 0.01768 0.02985 D61 -0.01530 0.00006 0.00417 0.00336 0.00752 -0.00778 D62 3.13308 0.00004 0.00041 0.00078 0.00118 3.13427 D63 3.12482 -0.00004 -0.00154 -0.00115 -0.00269 3.12213 D64 -0.00999 -0.00005 -0.00530 -0.00373 -0.00903 -0.01902 D65 -0.00350 -0.00002 -0.00539 -0.00320 -0.00860 -0.01210 D66 -3.12832 0.00000 -0.00247 -0.00086 -0.00333 -3.13164 D67 3.13131 -0.00001 -0.00164 -0.00062 -0.00227 3.12904 D68 0.00649 0.00002 0.00128 0.00172 0.00301 0.00950 D69 0.03551 0.00002 0.00537 0.00326 0.00865 0.04415 D70 -3.12439 0.00000 0.00276 0.00050 0.00329 -3.12110 D71 -3.12280 0.00000 0.00247 0.00093 0.00339 -3.11940 D72 0.00049 -0.00002 -0.00015 -0.00184 -0.00197 -0.00147 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.208556 0.001800 NO RMS Displacement 0.062328 0.001200 NO Predicted change in Energy=-8.309268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315309 0.121309 0.327411 2 6 0 -0.466575 0.044650 1.803477 3 6 0 0.822658 -0.052536 2.528041 4 6 0 1.075370 -0.020939 3.863062 5 6 0 0.221990 -0.001942 5.056343 6 6 0 0.783257 0.567706 6.216558 7 6 0 0.073068 0.609617 7.413412 8 6 0 -1.199512 0.038644 7.486994 9 6 0 -1.752505 -0.559030 6.351893 10 6 0 -1.053416 -0.588052 5.146110 11 1 0 -1.499433 -1.039668 4.270439 12 1 0 -2.736340 -1.018909 6.406984 13 1 0 -1.755032 0.058591 8.421656 14 1 0 0.518495 1.069756 8.292142 15 1 0 1.782681 0.997628 6.167339 16 1 0 2.138513 0.016443 4.111239 17 1 0 1.704624 -0.056066 1.890468 18 8 0 -1.568452 0.060974 2.367716 19 6 0 -1.282104 0.133339 -0.624606 20 6 0 -2.747047 0.210300 -0.554822 21 6 0 -3.460495 0.936278 0.415358 22 6 0 -4.851062 1.000376 0.356456 23 6 0 -5.555009 0.353128 -0.662939 24 6 0 -4.854963 -0.358547 -1.639155 25 6 0 -3.463274 -0.405993 -1.598263 26 1 0 -2.918333 -0.945675 -2.371600 27 1 0 -5.390661 -0.858551 -2.442473 28 1 0 -6.640820 0.403877 -0.695733 29 1 0 -5.390438 1.570999 1.108677 30 1 0 -2.927053 1.427472 1.219066 31 1 0 -0.910596 0.059558 -1.649248 32 1 0 0.707704 0.062500 -0.039442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485775 0.000000 3 C 2.483539 1.482080 0.000000 4 C 3.801979 2.573671 1.359095 0.000000 5 C 4.760953 3.325271 2.599168 1.467154 0.000000 6 C 6.007343 4.616379 3.740509 2.443518 1.409120 7 C 7.113416 5.664077 4.986700 3.742619 2.439663 8 C 7.214448 5.730584 5.356183 4.279197 2.816092 9 C 6.230793 4.765096 4.637871 3.805352 2.426402 10 C 4.926241 3.452229 3.265075 2.549424 1.406500 11 H 4.277555 2.885904 3.066348 2.798817 2.158198 12 H 6.642491 5.241685 5.352246 4.690056 3.407370 13 H 8.221529 6.742449 6.433625 5.366404 3.903538 14 H 8.064225 6.642588 5.880214 4.595267 3.421527 15 H 6.266917 5.001060 3.907553 2.616765 2.160835 16 H 4.511052 3.480380 2.059793 1.092366 2.136966 17 H 2.560221 2.175273 1.088290 2.070826 3.496270 18 O 2.395173 1.238049 2.399166 3.038513 3.230844 19 C 1.356899 2.562917 3.795229 5.071553 5.878247 20 C 2.588360 3.284748 4.723974 5.846541 6.351803 21 C 3.250247 3.418396 4.877150 5.777283 5.998308 22 C 4.620245 4.714978 6.165672 6.961463 6.987806 23 C 5.337508 5.663085 7.142938 8.036575 8.136952 24 C 4.970523 5.592158 7.049436 8.096741 8.410250 25 C 3.727728 4.555779 5.959911 7.111513 7.617625 26 H 3.898571 4.941977 6.228901 7.461622 8.119520 27 H 5.864434 6.564335 7.997563 9.070332 9.405736 28 H 6.413951 6.670562 8.142760 8.972328 8.963773 29 H 5.335627 5.201627 6.576704 7.206080 7.039713 30 H 3.053247 2.882306 4.238417 5.010789 5.165694 31 H 2.065276 3.481191 4.523990 5.859702 6.800845 32 H 1.088391 2.185314 2.572628 3.920672 5.119287 6 7 8 9 10 6 C 0.000000 7 C 1.392330 0.000000 8 C 2.413563 1.396741 0.000000 9 C 2.778118 2.413561 1.396950 0.000000 10 C 2.419712 2.800721 2.427721 1.394088 0.000000 11 H 3.403191 3.882162 3.405721 2.151165 1.081521 12 H 3.865381 3.399672 2.155616 1.087407 2.146550 13 H 3.400671 2.159198 1.087472 2.159949 3.411688 14 H 2.151790 1.087336 2.159399 3.402198 3.888027 15 H 1.089083 2.150819 3.399207 3.867141 3.405985 16 H 2.563783 3.939831 4.747486 4.526779 3.409514 17 H 4.466886 5.797242 6.305876 5.666483 4.299883 18 O 4.538821 5.334289 5.132603 4.036328 2.899304 19 C 7.159324 8.165358 8.112573 7.026535 5.820126 20 C 7.644762 8.461989 8.191162 7.020235 6.000531 21 C 7.197167 7.846371 7.478357 6.355756 5.522466 22 C 8.140857 8.613964 8.068662 6.926620 6.315536 23 C 9.356663 9.847258 9.246116 8.031124 7.409130 24 C 9.713892 10.352381 9.839038 8.574514 7.781018 25 C 8.947209 9.733831 9.373591 8.133580 7.164295 26 H 9.473571 10.349583 10.055600 8.809539 7.753823 27 H 10.729879 11.364257 10.815036 9.521910 8.744796 28 H 10.145124 10.529808 9.833526 8.630866 8.144331 29 H 8.075368 8.397848 7.784273 6.727771 6.306515 30 H 6.283354 6.931056 6.648321 5.627759 4.795261 31 H 8.062150 9.132468 9.140833 8.069060 6.827641 32 H 6.276821 7.499808 7.764359 6.876634 5.514953 11 12 13 14 15 11 H 0.000000 12 H 2.468845 0.000000 13 H 4.301641 2.486539 0.000000 14 H 4.969487 4.302359 2.491617 0.000000 15 H 4.303612 4.954331 4.298738 2.473491 0.000000 16 H 3.791486 5.486948 5.808715 4.605853 2.305838 17 H 4.110683 6.406883 7.391805 6.607255 4.405450 18 O 2.199210 4.341174 6.056815 6.361746 5.152139 19 C 5.038317 7.272258 9.058925 9.144804 7.501361 20 C 5.138297 7.069499 9.032402 9.469489 8.144064 21 C 4.755184 6.344032 8.232846 8.825753 7.783312 22 C 5.542062 6.720003 8.690214 9.581862 8.818895 23 C 6.536497 7.733770 9.851724 10.844100 10.045386 24 C 6.829846 8.346555 10.535820 11.381773 10.336289 25 C 6.220922 8.061518 10.175102 10.763477 9.476010 26 H 6.792554 8.780775 10.902119 11.383723 9.939287 27 H 7.761291 9.240348 11.492966 12.404373 11.359186 28 H 7.292498 8.229086 10.349731 11.510043 10.881620 29 H 5.652631 6.467141 8.305615 9.314984 8.796161 30 H 4.175614 5.738959 7.424607 7.875797 6.844835 31 H 6.049605 8.330625 10.106245 10.094258 8.320622 32 H 4.966014 7.388321 8.812222 8.394382 6.368215 16 17 18 19 20 16 H 0.000000 17 H 2.263922 0.000000 18 O 4.096760 3.309756 0.000000 19 C 5.843160 3.909222 3.006863 0.000000 20 C 6.758580 5.086036 3.154777 1.468622 0.000000 21 C 6.771597 5.462522 2.856167 2.543938 1.406165 22 C 7.995041 6.815151 3.962723 3.801539 2.425187 23 C 9.060707 7.706464 5.016260 4.278726 2.813670 24 C 9.061807 7.455059 5.199247 3.746542 2.437760 25 C 8.009799 6.245066 4.420113 2.448752 1.407681 26 H 8.277957 6.350461 5.029577 2.625548 2.160161 27 H 10.020241 8.352331 6.212305 4.600948 3.419702 28 H 10.016675 8.749081 5.935590 5.366012 3.901128 29 H 8.253311 7.321096 4.298016 4.685034 3.406794 30 H 6.001303 4.909592 2.243327 2.789223 2.158840 31 H 6.517832 4.402537 4.070477 1.092407 2.143139 32 H 4.390613 2.175421 3.312899 2.075277 3.496108 21 22 23 24 25 21 C 0.000000 22 C 1.393290 0.000000 23 C 2.426886 1.397726 0.000000 24 C 2.800381 2.414364 1.396260 0.000000 25 C 2.419993 2.779345 2.413804 1.393097 0.000000 26 H 3.406291 3.868443 3.399775 2.152145 1.089159 27 H 3.887692 3.403055 2.159147 1.087335 2.152283 28 H 3.410637 2.160127 1.087491 2.158848 3.401066 29 H 2.146682 1.087369 2.156135 3.400068 3.866520 30 H 1.082487 2.151353 3.406217 3.882799 3.403890 31 H 3.396059 4.520538 4.757053 3.966477 2.595284 32 H 4.283015 5.651215 6.300380 5.803415 4.477328 26 27 28 29 30 26 H 0.000000 27 H 2.474877 0.000000 28 H 4.299620 2.491531 0.000000 29 H 4.955530 4.302718 2.486267 0.000000 30 H 4.304043 4.970124 4.301891 2.470031 0.000000 31 H 2.358663 4.641455 5.819211 5.473535 3.763577 32 H 4.427587 6.619135 7.385666 6.386007 4.081477 31 32 31 H 0.000000 32 H 2.282626 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257473 2.173769 -0.083228 2 6 0 0.024917 1.350364 0.018450 3 6 0 -1.220821 2.151192 0.076500 4 6 0 -2.517918 1.746069 0.052937 5 6 0 -3.170498 0.432354 0.081774 6 6 0 -4.454894 0.360249 -0.493332 7 6 0 -5.177735 -0.829743 -0.492738 8 6 0 -4.648531 -1.964264 0.126690 9 6 0 -3.390365 -1.895548 0.729818 10 6 0 -2.654348 -0.711661 0.716646 11 1 0 -1.674563 -0.676145 1.173209 12 1 0 -2.979763 -2.771077 1.227120 13 1 0 -5.212673 -2.893867 0.139961 14 1 0 -6.159891 -0.867552 -0.957754 15 1 0 -4.878182 1.247954 -0.961211 16 1 0 -3.236082 2.565829 -0.021210 17 1 0 -1.072172 3.228610 0.038428 18 8 0 0.044367 0.112897 0.051061 19 6 0 2.552067 1.767494 -0.071325 20 6 0 3.178921 0.439536 -0.092117 21 6 0 2.661904 -0.673881 -0.777899 22 6 0 3.367357 -1.875312 -0.790330 23 6 0 4.593966 -1.992112 -0.130461 24 6 0 5.122693 -0.888247 0.541455 25 6 0 4.432713 0.321971 0.536969 26 1 0 4.856225 1.186994 1.045536 27 1 0 6.080424 -0.963896 1.050695 28 1 0 5.133165 -2.936463 -0.140693 29 1 0 2.960064 -2.726731 -1.330301 30 1 0 1.704835 -0.600057 -1.278247 31 1 0 3.281736 2.579156 -0.025053 32 1 0 1.100540 3.250677 -0.067824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9221599 0.1820740 0.1569073 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1107.4073166804 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000381 0.000045 0.000484 Ang= -0.07 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) = -726.733890579 A.U. after 13 cycles NFock= 13 Conv=0.56D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1555746546 words. Actual scratch disk usage= 1543085810 words. GetIJB would need an additional 58552702 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177520005D+00 E2= -0.3124744432D+00 alpha-beta T2 = 0.6133770028D+00 E2= -0.1697577165D+01 beta-beta T2 = 0.1177520005D+00 E2= -0.3124744432D+00 ANorm= 0.1359735637D+01 E2 = -0.2322526051D+01 EUMP2 = -0.72905641662991D+03 IDoAtm=11111111111111111111111111111111 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=3.48D-03 Max=9.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=3.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.52D-04 Max=1.81D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.32D-04 Max=9.96D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.36D-05 Max=2.24D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.46D-05 Max=1.99D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.36D-05 Max=5.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.78D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.76D-06 Max=5.12D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.86D-07 Max=2.27D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.21D-07 Max=6.22D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=8.68D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.25D-08 Max=2.88D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.44D-09 Max=1.66D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.04D-09 Max=8.21D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.60D-10 Max=3.59D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.85D-10 Max=9.16D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.61D-11 Max=2.08D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.83D-11 Max=5.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000324044 -0.000489127 0.001667423 2 6 0.002009334 0.000258840 -0.002050546 3 6 -0.000072845 0.000334984 0.000362130 4 6 -0.000263242 -0.000054562 -0.000189120 5 6 0.000246743 -0.000323371 -0.000329188 6 6 0.000102056 0.000181563 0.000050557 7 6 -0.000225205 0.000019208 0.000003047 8 6 0.000101248 0.000044879 0.000070557 9 6 0.000055609 -0.000119040 -0.000032671 10 6 -0.000235763 0.000583820 0.000008766 11 1 0.000077398 -0.000368519 -0.000193450 12 1 -0.000088304 0.000006181 -0.000021282 13 1 -0.000049028 0.000038523 0.000004800 14 1 0.000092639 -0.000029866 0.000068478 15 1 -0.000039651 0.000086862 -0.000015025 16 1 0.000077191 -0.000275645 -0.000134242 17 1 0.000214748 -0.000155777 0.000099062 18 8 -0.001130295 -0.000459564 0.001543432 19 6 -0.000808696 0.000342523 -0.000424499 20 6 0.000713409 0.000214004 0.000176942 21 6 0.000287697 -0.000415561 -0.000143431 22 6 -0.000502063 0.000022589 -0.000230618 23 6 0.000033757 0.000191070 0.000277284 24 6 0.000158133 -0.000054898 -0.000006795 25 6 -0.000273181 -0.000263092 -0.000126163 26 1 0.000010326 -0.000002854 0.000065102 27 1 -0.000046657 0.000036756 -0.000105480 28 1 -0.000005762 -0.000002839 0.000001113 29 1 -0.000047027 -0.000084262 0.000170766 30 1 -0.000269210 0.000488353 -0.000559012 31 1 0.000277875 0.000153230 0.000084625 32 1 -0.000077190 0.000095592 -0.000092561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050546 RMS 0.000457502 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 0.002099055 RMS 0.000409068 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 4 7 8 9 10 11 DE= -1.17D-04 DEPred=-8.31D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 6.0000D-01 5.6128D-01 Trust test= 1.40D+00 RLast= 1.87D-01 DXMaxT set to 5.61D-01 ITU= 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00209 0.02434 0.02438 0.02451 0.02468 Eigenvalues --- 0.02524 0.02538 0.02559 0.02619 0.02667 Eigenvalues --- 0.02685 0.02708 0.02729 0.02742 0.02771 Eigenvalues --- 0.02778 0.02784 0.02799 0.02805 0.02818 Eigenvalues --- 0.02852 0.02861 0.02874 0.02923 0.02969 Eigenvalues --- 0.03031 0.03070 0.03316 0.03778 0.15387 Eigenvalues --- 0.15987 0.15990 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16033 Eigenvalues --- 0.16074 0.16358 0.16883 0.20681 0.21991 Eigenvalues --- 0.21998 0.22017 0.22204 0.22401 0.23237 Eigenvalues --- 0.23548 0.24170 0.24668 0.24931 0.26642 Eigenvalues --- 0.32033 0.32347 0.32904 0.32954 0.33061 Eigenvalues --- 0.33229 0.33417 0.33594 0.34012 0.34079 Eigenvalues --- 0.34210 0.34398 0.35228 0.43318 0.46341 Eigenvalues --- 0.47509 0.48946 0.49439 0.50007 0.50235 Eigenvalues --- 0.51337 0.51529 0.51613 0.52752 0.54333 Eigenvalues --- 0.55102 0.55473 0.56326 0.56812 0.57559 Eigenvalues --- 0.58945 0.61094 0.77153 1.04118 1.15783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.55320418D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12697 -1.77141 0.48865 0.15579 Iteration 1 RMS(Cart)= 0.09080993 RMS(Int)= 0.00125989 Iteration 2 RMS(Cart)= 0.00570514 RMS(Int)= 0.00003063 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00003029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80771 -0.00083 0.00310 0.00055 0.00365 2.81136 R2 2.56417 0.00092 -0.00156 -0.00089 -0.00245 2.56172 R3 2.05676 -0.00005 -0.00010 -0.00002 -0.00013 2.05663 R4 2.80072 -0.00012 0.00158 0.00048 0.00206 2.80279 R5 2.33957 0.00170 -0.00104 -0.00033 -0.00137 2.33820 R6 2.56832 -0.00073 -0.00044 -0.00104 -0.00148 2.56684 R7 2.05657 0.00012 -0.00055 0.00027 -0.00027 2.05630 R8 2.77252 -0.00033 -0.00021 0.00053 0.00032 2.77283 R9 2.06427 0.00004 0.00020 -0.00008 0.00012 2.06439 R10 2.66285 0.00017 -0.00119 -0.00030 -0.00149 2.66136 R11 2.65790 0.00003 -0.00053 -0.00038 -0.00091 2.65699 R12 2.63112 0.00014 0.00009 0.00016 0.00025 2.63137 R13 2.05807 0.00000 0.00009 0.00001 0.00010 2.05817 R14 2.63946 0.00000 0.00048 0.00002 0.00050 2.63996 R15 2.05477 0.00008 -0.00019 0.00006 -0.00013 2.05464 R16 2.63985 0.00012 0.00028 -0.00008 0.00019 2.64005 R17 2.05502 0.00003 -0.00012 -0.00003 -0.00015 2.05488 R18 2.63444 0.00000 0.00009 0.00011 0.00020 2.63464 R19 2.05490 0.00008 -0.00024 0.00003 -0.00022 2.05469 R20 2.04378 0.00028 -0.00004 0.00043 0.00039 2.04417 R21 2.77529 -0.00008 0.00069 0.00083 0.00152 2.77682 R22 2.06435 0.00000 0.00015 -0.00010 0.00005 2.06440 R23 2.65727 -0.00007 -0.00087 -0.00058 -0.00144 2.65582 R24 2.66013 0.00034 -0.00156 -0.00055 -0.00211 2.65802 R25 2.63294 0.00041 0.00018 -0.00002 0.00017 2.63311 R26 2.04560 -0.00033 0.00167 0.00021 0.00188 2.04749 R27 2.64132 -0.00032 0.00166 -0.00025 0.00140 2.64272 R28 2.05483 0.00010 -0.00027 -0.00013 -0.00041 2.05442 R29 2.63855 0.00010 -0.00036 0.00011 -0.00027 2.63828 R30 2.05506 0.00001 -0.00015 0.00000 -0.00015 2.05491 R31 2.63257 0.00000 0.00037 0.00030 0.00066 2.63323 R32 2.05476 0.00008 -0.00006 0.00007 0.00001 2.05477 R33 2.05821 -0.00004 0.00011 0.00000 0.00012 2.05833 A1 2.24586 0.00210 -0.00901 -0.00406 -0.01308 2.23277 A2 2.01281 -0.00094 0.00308 0.00195 0.00501 2.01782 A3 2.01939 -0.00116 0.00526 0.00163 0.00686 2.02625 A4 1.98287 0.00014 -0.00036 0.00057 0.00020 1.98307 A5 2.14445 0.00097 -0.00064 -0.00004 -0.00068 2.14376 A6 2.15587 -0.00111 0.00100 -0.00053 0.00046 2.15633 A7 2.26587 -0.00104 -0.00640 -0.00504 -0.01151 2.25436 A8 2.00288 0.00076 0.00124 0.00274 0.00390 2.00678 A9 2.00960 0.00029 0.00386 0.00198 0.00576 2.01536 A10 2.33377 -0.00096 -0.00598 -0.00613 -0.01211 2.32166 A11 1.98770 0.00032 0.00352 0.00288 0.00640 1.99409 A12 1.96153 0.00064 0.00248 0.00318 0.00565 1.96719 A13 2.02998 0.00036 0.00351 0.00220 0.00566 2.03564 A14 2.18213 -0.00037 -0.00491 -0.00299 -0.00793 2.17419 A15 2.06814 0.00003 0.00046 0.00062 0.00104 2.06919 A16 2.11387 -0.00009 -0.00054 -0.00060 -0.00117 2.11269 A17 2.08047 0.00005 0.00030 0.00004 0.00031 2.08078 A18 2.08868 0.00003 0.00010 0.00051 0.00058 2.08926 A19 2.09175 0.00003 0.00009 0.00001 0.00009 2.09184 A20 2.09264 -0.00005 0.00003 -0.00002 0.00001 2.09265 A21 2.09862 0.00002 -0.00017 -0.00004 -0.00021 2.09840 A22 2.08605 0.00001 0.00009 0.00036 0.00043 2.08649 A23 2.09810 0.00001 -0.00023 -0.00017 -0.00041 2.09769 A24 2.09903 -0.00002 0.00015 -0.00018 -0.00003 2.09900 A25 2.10970 -0.00002 -0.00083 -0.00043 -0.00128 2.10843 A26 2.09200 0.00002 0.00009 0.00013 0.00020 2.09221 A27 2.08142 -0.00001 0.00068 0.00027 0.00093 2.08234 A28 2.09584 0.00003 0.00038 -0.00007 0.00032 2.09616 A29 2.09012 -0.00009 0.00052 -0.00025 0.00027 2.09039 A30 2.09693 0.00007 -0.00108 0.00032 -0.00076 2.09617 A31 2.31562 0.00165 -0.00860 -0.00655 -0.01514 2.30048 A32 1.99894 -0.00112 0.00594 0.00267 0.00862 2.00756 A33 1.96854 -0.00053 0.00268 0.00385 0.00653 1.97507 A34 2.17237 0.00077 -0.00656 -0.00463 -0.01125 2.16112 A35 2.03685 -0.00037 0.00476 0.00353 0.00820 2.04504 A36 2.07066 -0.00040 0.00076 0.00071 0.00142 2.07208 A37 2.09551 0.00024 0.00064 0.00011 0.00075 2.09626 A38 2.09036 0.00007 0.00042 -0.00036 0.00004 2.09040 A39 2.09710 -0.00031 -0.00126 0.00026 -0.00103 2.09607 A40 2.10852 -0.00001 -0.00117 -0.00068 -0.00187 2.10665 A41 2.08285 -0.00001 -0.00014 0.00071 0.00053 2.08338 A42 2.09176 0.00002 0.00124 -0.00005 0.00115 2.09291 A43 2.08683 -0.00006 -0.00034 0.00056 0.00020 2.08704 A44 2.09814 0.00003 -0.00003 -0.00030 -0.00034 2.09780 A45 2.09821 0.00003 0.00038 -0.00026 0.00012 2.09833 A46 2.09174 0.00006 0.00085 -0.00013 0.00071 2.09245 A47 2.09892 -0.00004 -0.00025 0.00002 -0.00024 2.09868 A48 2.09232 -0.00002 -0.00068 0.00007 -0.00062 2.09169 A49 2.11196 0.00017 -0.00097 -0.00072 -0.00169 2.11027 A50 2.08137 -0.00012 0.00105 0.00014 0.00117 2.08254 A51 2.08962 -0.00005 -0.00016 0.00051 0.00033 2.08995 D1 3.06250 -0.00018 -0.02624 -0.02704 -0.05328 3.00923 D2 -0.07911 0.00004 -0.03029 -0.01643 -0.04672 -0.12583 D3 0.03531 -0.00007 -0.01926 -0.02191 -0.04117 -0.00586 D4 -3.10630 0.00015 -0.02332 -0.01130 -0.03462 -3.14092 D5 0.12218 0.00018 0.01213 0.00088 0.01302 0.13520 D6 -3.00419 0.00035 0.00943 0.00285 0.01228 -2.99191 D7 -3.13417 0.00008 0.00501 -0.00425 0.00076 -3.13342 D8 0.02264 0.00025 0.00231 -0.00229 0.00002 0.02266 D9 3.02864 -0.00005 -0.04364 -0.02349 -0.06712 2.96152 D10 -0.00098 -0.00014 -0.02807 -0.02002 -0.04810 -0.04908 D11 -0.11293 -0.00027 -0.03956 -0.03418 -0.07373 -0.18666 D12 3.14063 -0.00036 -0.02399 -0.03071 -0.05471 3.08592 D13 0.10931 -0.00028 0.01344 0.00022 0.01367 0.12298 D14 -3.00946 -0.00021 0.01218 0.00477 0.01695 -2.99251 D15 3.13858 -0.00016 -0.00231 -0.00322 -0.00553 3.13305 D16 0.01981 -0.00010 -0.00357 0.00132 -0.00225 0.01756 D17 -2.70064 0.00027 0.03518 0.03291 0.06810 -2.63255 D18 0.52472 0.00007 0.04880 0.03521 0.08400 0.60873 D19 0.41838 0.00020 0.03644 0.02842 0.06486 0.48324 D20 -2.63944 0.00000 0.05006 0.03072 0.08077 -2.55867 D21 -3.11537 -0.00012 0.00370 -0.00042 0.00335 -3.11202 D22 0.04584 -0.00007 0.01387 0.00215 0.01608 0.06192 D23 -0.05182 0.00005 -0.00926 -0.00276 -0.01203 -0.06385 D24 3.10938 0.00010 0.00090 -0.00018 0.00070 3.11008 D25 3.09240 0.00015 -0.00633 0.00028 -0.00598 3.08642 D26 -0.07519 0.00029 -0.01297 0.00011 -0.01281 -0.08800 D27 0.03626 -0.00007 0.00745 0.00256 0.01002 0.04628 D28 -3.13133 0.00007 0.00081 0.00239 0.00319 -3.12814 D29 0.03921 -0.00001 0.00899 0.00242 0.01141 0.05063 D30 -3.12261 -0.00003 0.00622 -0.00064 0.00557 -3.11704 D31 -3.12209 -0.00006 -0.00123 -0.00017 -0.00138 -3.12346 D32 -0.00073 -0.00008 -0.00400 -0.00323 -0.00722 -0.00794 D33 -0.01041 0.00000 -0.00675 -0.00186 -0.00862 -0.01903 D34 3.13013 0.00002 -0.00169 -0.00020 -0.00189 3.12823 D35 -3.13170 0.00001 -0.00398 0.00121 -0.00277 -3.13447 D36 0.00884 0.00003 0.00109 0.00287 0.00397 0.01280 D37 -0.00465 -0.00002 0.00508 0.00170 0.00677 0.00212 D38 3.12497 0.00001 -0.00263 -0.00078 -0.00340 3.12157 D39 3.13800 -0.00004 0.00001 0.00003 0.00003 3.13803 D40 -0.01557 -0.00001 -0.00770 -0.00244 -0.01013 -0.02570 D41 -0.00872 0.00006 -0.00550 -0.00207 -0.00755 -0.01627 D42 -3.12422 -0.00008 0.00116 -0.00189 -0.00071 -3.12492 D43 -3.13841 0.00003 0.00217 0.00039 0.00257 -3.13585 D44 0.02928 -0.00011 0.00882 0.00057 0.00941 0.03869 D45 0.59605 0.00067 0.05559 0.04162 0.09719 0.69325 D46 -2.63440 0.00061 0.04118 0.03653 0.07772 -2.55667 D47 -2.56056 0.00049 0.05827 0.03968 0.09794 -2.46262 D48 0.49217 0.00044 0.04386 0.03459 0.07846 0.57064 D49 3.08607 0.00005 -0.00832 -0.00165 -0.00984 3.07623 D50 -0.07769 0.00029 -0.01866 -0.00148 -0.02006 -0.09775 D51 0.03493 0.00010 0.00620 0.00340 0.00961 0.04453 D52 -3.12883 0.00034 -0.00414 0.00357 -0.00061 -3.12944 D53 -3.11340 -0.00007 0.00788 0.00131 0.00933 -3.10407 D54 0.05175 -0.00003 0.01231 0.00481 0.01724 0.06898 D55 -0.05527 -0.00006 -0.00604 -0.00376 -0.00981 -0.06508 D56 3.10988 -0.00002 -0.00161 -0.00026 -0.00191 3.10797 D57 -0.00403 -0.00006 -0.00699 -0.00241 -0.00937 -0.01341 D58 -3.13399 -0.00005 0.00271 0.00017 0.00288 -3.13111 D59 -3.12337 -0.00031 0.00340 -0.00258 0.00086 -3.12251 D60 0.02985 -0.00030 0.01310 0.00001 0.01312 0.04297 D61 -0.00778 -0.00003 0.00745 0.00172 0.00914 0.00137 D62 3.13427 0.00002 0.00192 -0.00017 0.00173 3.13600 D63 3.12213 -0.00004 -0.00230 -0.00088 -0.00318 3.11894 D64 -0.01902 0.00001 -0.00784 -0.00277 -0.01060 -0.02961 D65 -0.01210 0.00007 -0.00718 -0.00204 -0.00924 -0.02135 D66 -3.13164 0.00007 -0.00269 0.00039 -0.00229 -3.13393 D67 3.12904 0.00002 -0.00165 -0.00016 -0.00183 3.12721 D68 0.00950 0.00002 0.00284 0.00228 0.00512 0.01462 D69 0.04415 -0.00002 0.00659 0.00310 0.00971 0.05386 D70 -3.12110 -0.00006 0.00215 -0.00042 0.00178 -3.11932 D71 -3.11940 -0.00001 0.00212 0.00067 0.00279 -3.11661 D72 -0.00147 -0.00006 -0.00231 -0.00285 -0.00514 -0.00661 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.293506 0.001800 NO RMS Displacement 0.088375 0.001200 NO Predicted change in Energy=-8.012062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284391 0.187063 0.315340 2 6 0 -0.442418 0.035479 1.786844 3 6 0 0.843076 -0.123461 2.509367 4 6 0 1.085339 -0.094918 3.845595 5 6 0 0.208784 -0.038471 5.020965 6 6 0 0.730276 0.590991 6.167795 7 6 0 -0.009238 0.665117 7.345325 8 6 0 -1.264503 0.056260 7.417661 9 6 0 -1.776030 -0.603011 6.297190 10 6 0 -1.048048 -0.662495 5.109637 11 1 0 -1.461630 -1.162659 4.244237 12 1 0 -2.744168 -1.094718 6.353215 13 1 0 -1.841256 0.100127 8.338452 14 1 0 0.402404 1.175490 8.212630 15 1 0 1.715862 1.051977 6.119507 16 1 0 2.145410 -0.092373 4.109500 17 1 0 1.726025 -0.157331 1.874298 18 8 0 -1.545924 0.035669 2.346529 19 6 0 -1.256462 0.208688 -0.629259 20 6 0 -2.721845 0.244212 -0.526240 21 6 0 -3.421013 1.009215 0.423016 22 6 0 -4.813734 1.046515 0.401952 23 6 0 -5.532327 0.340477 -0.568017 24 6 0 -4.845524 -0.410570 -1.523726 25 6 0 -3.452233 -0.431187 -1.520622 26 1 0 -2.918502 -1.001132 -2.280028 27 1 0 -5.393107 -0.957956 -2.287157 28 1 0 -6.619292 0.371186 -0.573618 29 1 0 -5.342094 1.650026 1.135786 30 1 0 -2.874669 1.545626 1.189637 31 1 0 -0.898716 0.183742 -1.661151 32 1 0 0.739881 0.169657 -0.052100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487708 0.000000 3 C 2.486234 1.483171 0.000000 4 C 3.797153 2.567002 1.358312 0.000000 5 C 4.736771 3.299859 2.591848 1.467321 0.000000 6 C 5.953480 4.569084 3.729244 2.447274 1.408330 7 C 7.051591 5.610775 4.973408 3.744844 2.438282 8 C 7.170822 5.690550 5.344674 4.278349 2.814907 9 C 6.215443 4.746515 4.630042 3.802092 2.426301 10 C 4.928509 3.448900 3.260109 2.543872 1.406021 11 H 4.317855 2.917723 3.066167 2.790347 2.158098 12 H 6.644502 5.237093 5.346665 4.685390 3.407415 13 H 8.173232 6.699589 6.421360 5.365516 3.902255 14 H 7.988483 6.580583 5.865891 4.599057 3.420221 15 H 6.199794 4.946050 3.895706 2.623662 2.160361 16 H 4.514162 3.479645 2.063363 1.092430 2.141074 17 H 2.567242 2.178754 1.088145 2.073737 3.495377 18 O 2.395854 1.237325 2.399824 3.031137 3.199547 19 C 1.355603 2.555430 3.790693 5.059697 5.842352 20 C 2.579284 3.254184 4.696675 5.807116 6.280126 21 C 3.244368 3.417633 4.880396 5.765445 5.950984 22 C 4.610977 4.695585 6.148946 6.925359 6.909281 23 C 5.323974 5.616545 7.094455 7.966370 8.021265 24 C 4.954117 5.526860 6.979144 8.006522 8.277529 25 C 3.713248 4.496231 5.897896 7.035547 7.506639 26 H 3.884107 4.872885 6.152892 7.373956 8.000696 27 H 5.846627 6.487967 7.911574 8.962463 9.253934 28 H 6.399618 6.621046 8.089277 8.894269 8.836843 29 H 5.328579 5.199756 6.579385 7.190256 6.982685 30 H 3.052807 2.924559 4.283592 5.042535 5.166829 31 H 2.069764 3.481216 4.530059 5.859896 6.776918 32 H 1.088324 2.190331 2.580248 3.921909 5.105034 6 7 8 9 10 6 C 0.000000 7 C 1.392463 0.000000 8 C 2.413969 1.397007 0.000000 9 C 2.779200 2.414185 1.397052 0.000000 10 C 2.419372 2.799997 2.427022 1.394194 0.000000 11 H 3.402913 3.881617 3.405179 2.150969 1.081726 12 H 3.866233 3.400168 2.155738 1.087293 2.147121 13 H 3.400806 2.159121 1.087393 2.159956 3.411161 14 H 2.151857 1.087266 2.159451 3.402580 3.887231 15 H 1.089138 2.151340 3.399888 3.868316 3.405651 16 H 2.589627 3.960665 4.753265 4.519339 3.394626 17 H 4.470527 5.798249 6.302202 5.659062 4.291630 18 O 4.482358 5.267406 5.078976 4.008563 2.893109 19 C 7.091772 8.084422 8.048368 6.993175 5.808384 20 C 7.539728 8.336482 8.078659 6.940573 5.948683 21 C 7.100041 7.725087 7.381309 6.309609 5.512712 22 C 8.011772 8.452164 7.924507 6.833916 6.266052 23 C 9.200767 9.655614 9.059038 7.882323 7.304141 24 C 9.552600 10.159077 9.643135 8.403902 7.647601 25 C 8.811922 9.573981 9.215024 7.997335 7.056482 26 H 9.338851 10.192528 9.894391 8.662125 7.630231 27 H 10.553732 11.153704 10.595164 9.322030 8.583670 28 H 9.975525 10.319344 9.624629 8.462521 8.025375 29 H 7.957157 8.244256 7.656944 6.665814 6.291111 30 H 6.220049 6.846786 6.602964 5.648960 4.855795 31 H 8.006988 9.063085 9.087072 8.045113 6.825100 32 H 6.234156 7.451748 7.734840 6.873158 5.525640 11 12 13 14 15 11 H 0.000000 12 H 2.469273 0.000000 13 H 4.301319 2.486780 0.000000 14 H 4.968874 4.302579 2.491234 0.000000 15 H 4.303221 4.955280 4.299166 2.474185 0.000000 16 H 3.764891 5.472379 5.815032 4.634784 2.352484 17 H 4.097370 6.397032 7.387629 6.610812 4.414105 18 O 2.245972 4.332101 5.999543 6.285404 5.089941 19 C 5.066918 7.257209 8.987415 9.047958 7.422378 20 C 5.130778 7.008576 8.909488 9.327168 8.031917 21 C 4.812271 6.328658 8.122574 8.678954 7.670680 22 C 5.556996 6.654736 8.527562 9.393158 8.679061 23 C 6.479799 7.598492 9.644013 10.630995 9.887643 24 C 6.729471 8.181074 10.322258 11.173763 10.178893 25 C 6.142569 7.933407 10.003944 10.591309 9.342407 26 H 6.686898 8.635510 10.729648 11.218822 9.810443 27 H 7.626108 9.038341 11.253389 12.181341 11.191483 28 H 7.222596 8.071337 10.115736 11.276049 10.711498 29 H 5.712413 6.442391 8.156988 9.127221 8.660825 30 H 4.319962 5.800947 7.366341 7.758778 6.754279 31 H 6.083032 8.322874 10.044274 10.008398 8.253999 32 H 5.008017 7.400359 8.778865 8.332548 6.310290 16 17 18 19 20 16 H 0.000000 17 H 2.275132 0.000000 18 O 4.092726 3.311480 0.000000 19 C 5.841165 3.911138 2.994836 0.000000 20 C 6.730048 5.070244 3.111123 1.469429 0.000000 21 C 6.766736 5.473486 2.857211 2.536416 1.405401 22 C 7.966973 6.810690 3.934689 3.797306 2.425125 23 C 9.000787 7.674399 4.947616 4.278334 2.812441 24 C 8.983743 7.402430 5.105426 3.750322 2.435925 25 C 7.946488 6.197971 4.336684 2.454664 1.406565 26 H 8.203360 6.288248 4.935986 2.636490 2.159937 27 H 9.924499 8.284972 6.104028 4.606681 3.417847 28 H 9.948189 8.712975 5.863352 5.365579 3.899802 29 H 8.242672 7.332820 4.299181 4.678165 3.406516 30 H 6.034056 4.953303 2.320330 2.777477 2.158997 31 H 6.530188 4.416447 4.062303 1.092431 2.148367 32 H 4.400350 2.188701 3.316064 2.078467 3.494842 21 22 23 24 25 21 C 0.000000 22 C 1.393380 0.000000 23 C 2.426315 1.398466 0.000000 24 C 2.799076 2.415025 1.396120 0.000000 25 C 2.419393 2.780931 2.414480 1.393448 0.000000 26 H 3.405945 3.870113 3.400438 2.152712 1.089221 27 H 3.886381 3.403658 2.158878 1.087338 2.152221 28 H 3.410183 2.160519 1.087412 2.158726 3.401600 29 H 2.146913 1.087154 2.157326 3.400830 3.867755 30 H 1.083483 2.151635 3.406594 3.882437 3.403949 31 H 3.374484 4.508674 4.763388 3.993669 2.630272 32 H 4.271257 5.640717 6.295709 5.805093 4.482342 26 27 28 29 30 26 H 0.000000 27 H 2.474992 0.000000 28 H 4.300109 2.491257 0.000000 29 H 4.956836 4.303570 2.487716 0.000000 30 H 4.304239 4.969763 4.302392 2.470220 0.000000 31 H 2.422080 4.679200 5.826049 5.451281 3.726407 32 H 4.440516 6.624239 7.380381 6.371263 4.062041 31 32 31 H 0.000000 32 H 2.296573 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254827 2.200792 -0.148227 2 6 0 0.028243 1.376960 0.025170 3 6 0 -1.214310 2.178343 0.141975 4 6 0 -2.507689 1.764063 0.118437 5 6 0 -3.133835 0.437083 0.108609 6 6 0 -4.385761 0.334432 -0.528209 7 6 0 -5.077961 -0.873350 -0.560986 8 6 0 -4.558158 -1.990851 0.096759 9 6 0 -3.334442 -1.890604 0.763261 10 6 0 -2.627854 -0.688868 0.781745 11 1 0 -1.673953 -0.628120 1.288217 12 1 0 -2.933938 -2.751732 1.292658 13 1 0 -5.100274 -2.933401 0.085156 14 1 0 -6.032545 -0.937104 -1.077562 15 1 0 -4.801552 1.208529 -1.027503 16 1 0 -3.238089 2.575394 0.077687 17 1 0 -1.068082 3.256594 0.134805 18 8 0 0.051775 0.140812 0.073722 19 6 0 2.545237 1.785500 -0.142350 20 6 0 3.142126 0.442949 -0.120001 21 6 0 2.638572 -0.649249 -0.847112 22 6 0 3.310956 -1.869551 -0.830684 23 6 0 4.498520 -2.020762 -0.107819 24 6 0 5.013694 -0.936993 0.605757 25 6 0 4.357047 0.291584 0.572444 26 1 0 4.772269 1.141103 1.113101 27 1 0 5.940014 -1.040454 1.165696 28 1 0 5.013731 -2.978308 -0.096478 29 1 0 2.916086 -2.703653 -1.405362 30 1 0 1.709921 -0.547948 -1.396003 31 1 0 3.288381 2.586214 -0.142367 32 1 0 1.098561 3.277520 -0.174443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8927884 0.1874033 0.1608534 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1110.7663977764 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000316 0.000349 0.000186 Ang= -0.06 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) = -726.733565358 A.U. after 14 cycles NFock= 14 Conv=0.68D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1566795876 words. Actual scratch disk usage= 1554136164 words. GetIJB would need an additional 58561342 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177094470D+00 E2= -0.3124773182D+00 alpha-beta T2 = 0.6135740511D+00 E2= -0.1698028000D+01 beta-beta T2 = 0.1177094470D+00 E2= -0.3124773182D+00 ANorm= 0.1359776800D+01 E2 = -0.2322982637D+01 EUMP2 = -0.72905654799422D+03 IDoAtm=11111111111111111111111111111111 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=3.47D-03 Max=9.55D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.45D-04 Max=1.81D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-04 Max=9.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.27D-05 Max=2.10D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.40D-05 Max=1.87D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.34D-05 Max=5.57D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.75D-06 Max=2.03D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.74D-06 Max=5.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.85D-07 Max=2.23D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.22D-07 Max=6.47D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=9.34D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.30D-08 Max=2.28D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.73D-09 Max=1.60D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.94D-09 Max=4.12D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.30D-10 Max=2.26D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.42D-10 Max=8.99D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.09D-11 Max=2.85D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.90D-11 Max=8.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000404273 -0.000716541 0.002319077 2 6 0.002386959 -0.000366112 -0.002511313 3 6 -0.000518026 0.001071080 0.000391665 4 6 0.000087950 -0.000117137 -0.000515552 5 6 0.000134109 -0.000950394 0.000016774 6 6 0.000016319 0.000765730 0.000012459 7 6 -0.000305421 -0.000208112 0.000022424 8 6 0.000075254 0.000260722 -0.000190491 9 6 0.000385928 -0.000350474 0.000310559 10 6 -0.000554877 0.001108834 -0.000223615 11 1 0.000213333 -0.000509644 -0.000301545 12 1 -0.000212755 0.000114236 -0.000083580 13 1 -0.000073591 0.000001758 0.000041487 14 1 0.000142921 -0.000068887 0.000135843 15 1 0.000009050 -0.000057981 -0.000001950 16 1 0.000045876 -0.000319429 -0.000154054 17 1 0.000301817 -0.000202911 0.000079611 18 8 -0.001386641 -0.000097919 0.001541673 19 6 -0.000731179 0.000255245 -0.000627242 20 6 0.000602738 0.000979432 -0.000209127 21 6 0.000226936 -0.001086045 0.000800874 22 6 -0.000579671 0.000081729 -0.001055941 23 6 0.000391221 0.000378691 0.000995937 24 6 0.000151882 -0.000013861 -0.000247952 25 6 -0.000348580 -0.000548459 -0.000106788 26 1 0.000063230 0.000067034 0.000112104 27 1 -0.000080513 0.000048765 -0.000113526 28 1 -0.000038070 0.000013687 -0.000022341 29 1 -0.000196841 -0.000210091 0.000356728 30 1 -0.000123562 0.000471434 -0.000821093 31 1 0.000373834 0.000111308 0.000138265 32 1 -0.000055358 0.000094311 -0.000089372 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511313 RMS 0.000626716 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 0.001934011 RMS 0.000402947 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 6 8 9 10 11 12 DE= -1.31D-04 DEPred=-8.01D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 9.4395D-01 8.5993D-01 Trust test= 1.64D+00 RLast= 2.87D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00158 0.02427 0.02447 0.02452 0.02471 Eigenvalues --- 0.02524 0.02550 0.02569 0.02614 0.02658 Eigenvalues --- 0.02681 0.02700 0.02727 0.02737 0.02770 Eigenvalues --- 0.02775 0.02782 0.02785 0.02803 0.02821 Eigenvalues --- 0.02849 0.02873 0.02877 0.02927 0.02970 Eigenvalues --- 0.03032 0.03071 0.03350 0.04412 0.15322 Eigenvalues --- 0.15980 0.15985 0.15992 0.15995 0.15996 Eigenvalues --- 0.15997 0.16000 0.16002 0.16002 0.16026 Eigenvalues --- 0.16084 0.16295 0.16939 0.20673 0.21974 Eigenvalues --- 0.21993 0.22010 0.22135 0.22391 0.23192 Eigenvalues --- 0.23430 0.24140 0.24643 0.25019 0.26472 Eigenvalues --- 0.31939 0.32040 0.32583 0.32907 0.32956 Eigenvalues --- 0.33062 0.33309 0.33434 0.33598 0.34017 Eigenvalues --- 0.34112 0.34215 0.35058 0.35366 0.43618 Eigenvalues --- 0.46618 0.48257 0.48990 0.49937 0.50216 Eigenvalues --- 0.51199 0.51448 0.52660 0.52900 0.53814 Eigenvalues --- 0.54624 0.55156 0.56079 0.56540 0.56837 Eigenvalues --- 0.57648 0.59034 0.62054 0.94741 1.14944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.53941736D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48139 -1.17932 0.37423 0.56450 -0.24081 Iteration 1 RMS(Cart)= 0.03675291 RMS(Int)= 0.00021828 Iteration 2 RMS(Cart)= 0.00099048 RMS(Int)= 0.00002704 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00002704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81136 -0.00150 -0.00060 -0.00055 -0.00114 2.81022 R2 2.56172 0.00077 -0.00029 0.00030 0.00001 2.56173 R3 2.05663 -0.00002 -0.00013 0.00032 0.00019 2.05682 R4 2.80279 -0.00050 -0.00034 0.00056 0.00022 2.80301 R5 2.33820 0.00193 -0.00010 0.00101 0.00091 2.33911 R6 2.56684 -0.00093 -0.00104 0.00032 -0.00072 2.56612 R7 2.05630 0.00020 0.00050 -0.00009 0.00041 2.05670 R8 2.77283 -0.00010 0.00055 -0.00020 0.00035 2.77319 R9 2.06439 0.00001 -0.00016 0.00015 -0.00001 2.06438 R10 2.66136 0.00029 0.00027 -0.00026 0.00001 2.66137 R11 2.65699 -0.00008 -0.00006 -0.00017 -0.00024 2.65676 R12 2.63137 0.00015 0.00001 0.00023 0.00024 2.63162 R13 2.05817 -0.00002 0.00001 0.00000 0.00001 2.05818 R14 2.63996 -0.00008 -0.00029 0.00047 0.00018 2.64014 R15 2.05464 0.00013 0.00021 -0.00018 0.00003 2.05467 R16 2.64005 -0.00001 -0.00028 0.00035 0.00006 2.64011 R17 2.05488 0.00007 0.00011 -0.00011 0.00000 2.05488 R18 2.63464 0.00004 0.00003 0.00015 0.00018 2.63482 R19 2.05469 0.00013 0.00022 -0.00021 0.00001 2.05470 R20 2.04417 0.00040 0.00041 0.00004 0.00044 2.04461 R21 2.77682 -0.00009 0.00060 -0.00026 0.00034 2.77715 R22 2.06440 -0.00001 -0.00011 0.00003 -0.00008 2.06431 R23 2.65582 -0.00014 0.00009 -0.00066 -0.00057 2.65525 R24 2.65802 0.00038 0.00018 -0.00007 0.00010 2.65813 R25 2.63311 0.00034 -0.00026 0.00071 0.00045 2.63355 R26 2.04749 -0.00041 -0.00095 0.00140 0.00045 2.04794 R27 2.64272 -0.00086 -0.00110 0.00090 -0.00020 2.64252 R28 2.05442 0.00022 0.00014 -0.00018 -0.00004 2.05438 R29 2.63828 0.00028 0.00014 0.00024 0.00039 2.63868 R30 2.05491 0.00004 0.00010 -0.00003 0.00006 2.05497 R31 2.63323 0.00002 0.00009 0.00006 0.00015 2.63339 R32 2.05477 0.00010 0.00014 -0.00013 0.00001 2.05478 R33 2.05833 -0.00008 -0.00005 0.00006 0.00001 2.05834 A1 2.23277 0.00127 0.00078 -0.00162 -0.00085 2.23192 A2 2.01782 -0.00050 0.00025 0.00037 0.00062 2.01844 A3 2.02625 -0.00075 -0.00119 0.00194 0.00074 2.02700 A4 1.98307 0.00057 0.00078 -0.00009 0.00068 1.98375 A5 2.14376 0.00060 -0.00010 0.00067 0.00056 2.14432 A6 2.15633 -0.00117 -0.00069 -0.00052 -0.00122 2.15511 A7 2.25436 -0.00138 -0.00038 -0.00503 -0.00533 2.24903 A8 2.00678 0.00099 0.00148 0.00142 0.00298 2.00976 A9 2.01536 0.00041 -0.00095 0.00356 0.00269 2.01805 A10 2.32166 -0.00160 -0.00159 -0.00460 -0.00619 2.31547 A11 1.99409 0.00063 0.00020 0.00261 0.00282 1.99691 A12 1.96719 0.00097 0.00132 0.00200 0.00331 1.97050 A13 2.03564 0.00045 -0.00018 0.00242 0.00228 2.03792 A14 2.17419 -0.00053 0.00010 -0.00263 -0.00249 2.17170 A15 2.06919 0.00011 0.00023 0.00031 0.00058 2.06976 A16 2.11269 -0.00018 -0.00018 -0.00040 -0.00055 2.11214 A17 2.08078 0.00007 -0.00017 0.00043 0.00030 2.08108 A18 2.08926 0.00011 0.00034 -0.00013 0.00025 2.08951 A19 2.09184 0.00003 -0.00007 0.00018 0.00012 2.09196 A20 2.09265 -0.00005 0.00004 -0.00016 -0.00012 2.09252 A21 2.09840 0.00002 0.00000 -0.00001 -0.00001 2.09839 A22 2.08649 0.00008 0.00022 0.00002 0.00026 2.08675 A23 2.09769 0.00000 -0.00006 0.00003 -0.00003 2.09766 A24 2.09900 -0.00007 -0.00018 -0.00005 -0.00023 2.09876 A25 2.10843 0.00001 0.00010 -0.00048 -0.00037 2.10806 A26 2.09221 0.00002 -0.00001 0.00012 0.00013 2.09234 A27 2.08234 -0.00003 -0.00012 0.00036 0.00026 2.08261 A28 2.09616 -0.00004 -0.00029 0.00033 0.00003 2.09620 A29 2.09039 -0.00019 -0.00045 -0.00010 -0.00055 2.08984 A30 2.09617 0.00024 0.00079 -0.00018 0.00062 2.09678 A31 2.30048 0.00043 -0.00075 -0.00351 -0.00426 2.29622 A32 2.00756 -0.00062 -0.00095 0.00200 0.00105 2.00860 A33 1.97507 0.00020 0.00166 0.00153 0.00319 1.97826 A34 2.16112 0.00032 -0.00011 -0.00277 -0.00281 2.15830 A35 2.04504 -0.00004 0.00011 0.00272 0.00292 2.04796 A36 2.07208 -0.00026 0.00001 0.00016 0.00021 2.07229 A37 2.09626 0.00018 -0.00014 0.00072 0.00058 2.09684 A38 2.09040 -0.00014 -0.00059 0.00011 -0.00044 2.08996 A39 2.09607 -0.00003 0.00075 -0.00082 -0.00003 2.09605 A40 2.10665 0.00002 0.00000 -0.00078 -0.00076 2.10589 A41 2.08338 0.00008 0.00081 -0.00041 0.00044 2.08382 A42 2.09291 -0.00010 -0.00087 0.00117 0.00034 2.09325 A43 2.08704 0.00009 0.00062 -0.00032 0.00032 2.08736 A44 2.09780 -0.00004 -0.00034 0.00022 -0.00011 2.09769 A45 2.09833 -0.00006 -0.00031 0.00009 -0.00021 2.09812 A46 2.09245 -0.00003 -0.00057 0.00073 0.00018 2.09263 A47 2.09868 -0.00003 0.00010 -0.00033 -0.00023 2.09845 A48 2.09169 0.00006 0.00046 -0.00041 0.00005 2.09175 A49 2.11027 0.00000 -0.00001 -0.00046 -0.00047 2.10980 A50 2.08254 -0.00012 -0.00051 0.00065 0.00015 2.08269 A51 2.08995 0.00012 0.00049 -0.00019 0.00030 2.09025 D1 3.00923 0.00004 -0.00392 -0.00789 -0.01182 2.99741 D2 -0.12583 -0.00009 -0.00083 -0.01877 -0.01960 -0.14544 D3 -0.00586 -0.00009 -0.00221 -0.01492 -0.01713 -0.02299 D4 -3.14092 -0.00021 0.00089 -0.02580 -0.02491 3.11735 D5 0.13520 -0.00026 -0.00328 -0.00596 -0.00926 0.12594 D6 -2.99191 -0.00009 0.00035 -0.00812 -0.00778 -2.99969 D7 -3.13342 -0.00012 -0.00494 0.00100 -0.00393 -3.13735 D8 0.02266 0.00005 -0.00130 -0.00116 -0.00246 0.02020 D9 2.96152 -0.00015 0.00059 -0.02744 -0.02687 2.93465 D10 -0.04908 -0.00043 -0.00314 -0.02738 -0.03050 -0.07958 D11 -0.18666 -0.00001 -0.00254 -0.01647 -0.01902 -0.20568 D12 3.08592 -0.00030 -0.00627 -0.01640 -0.02265 3.06327 D13 0.12298 -0.00059 -0.00483 -0.00704 -0.01189 0.11109 D14 -2.99251 -0.00052 -0.00110 -0.00781 -0.00893 -3.00143 D15 3.13305 -0.00026 -0.00100 -0.00724 -0.00823 3.12482 D16 0.01756 -0.00019 0.00273 -0.00802 -0.00527 0.01229 D17 -2.63255 0.00020 0.00570 0.02050 0.02619 -2.60636 D18 0.60873 -0.00018 0.00234 0.01934 0.02168 0.63041 D19 0.48324 0.00012 0.00199 0.02127 0.02326 0.50650 D20 -2.55867 -0.00026 -0.00136 0.02011 0.01875 -2.53992 D21 -3.11202 -0.00014 -0.00091 -0.00167 -0.00265 -3.11467 D22 0.06192 -0.00024 -0.00451 0.00192 -0.00265 0.05927 D23 -0.06385 0.00018 0.00215 -0.00076 0.00140 -0.06246 D24 3.11008 0.00008 -0.00145 0.00282 0.00140 3.11148 D25 3.08642 0.00024 0.00225 0.00097 0.00315 3.08957 D26 -0.08800 0.00045 0.00404 0.00293 0.00692 -0.08109 D27 0.04628 -0.00017 -0.00120 -0.00032 -0.00152 0.04475 D28 -3.12814 0.00004 0.00059 0.00163 0.00224 -3.12590 D29 0.05063 -0.00014 -0.00240 0.00138 -0.00102 0.04960 D30 -3.11704 -0.00013 -0.00380 0.00228 -0.00152 -3.11856 D31 -3.12346 -0.00004 0.00121 -0.00221 -0.00102 -3.12448 D32 -0.00794 -0.00003 -0.00019 -0.00132 -0.00152 -0.00947 D33 -0.01903 0.00008 0.00163 -0.00090 0.00074 -0.01829 D34 3.12823 0.00004 0.00037 0.00067 0.00106 3.12929 D35 -3.13447 0.00008 0.00304 -0.00179 0.00124 -3.13322 D36 0.01280 0.00004 0.00179 -0.00022 0.00156 0.01437 D37 0.00212 -0.00008 -0.00072 -0.00021 -0.00091 0.00120 D38 3.12157 0.00006 0.00065 -0.00005 0.00059 3.12216 D39 3.13803 -0.00004 0.00054 -0.00178 -0.00123 3.13680 D40 -0.02570 0.00010 0.00190 -0.00163 0.00027 -0.02543 D41 -0.01627 0.00013 0.00052 0.00083 0.00133 -0.01494 D42 -3.12492 -0.00008 -0.00127 -0.00114 -0.00243 -3.12735 D43 -3.13585 -0.00001 -0.00084 0.00068 -0.00016 -3.13601 D44 0.03869 -0.00022 -0.00263 -0.00129 -0.00392 0.03476 D45 0.69325 0.00015 0.00386 0.02027 0.02414 0.71738 D46 -2.55667 0.00038 0.00609 0.02158 0.02766 -2.52901 D47 -2.46262 -0.00002 0.00025 0.02240 0.02266 -2.43996 D48 0.57064 0.00021 0.00249 0.02371 0.02619 0.59683 D49 3.07623 0.00020 0.00187 0.00146 0.00322 3.07945 D50 -0.09775 0.00053 0.00566 0.00180 0.00741 -0.09034 D51 0.04453 -0.00005 -0.00047 -0.00002 -0.00050 0.04403 D52 -3.12944 0.00029 0.00332 0.00032 0.00368 -3.12576 D53 -3.10407 -0.00017 -0.00227 0.00049 -0.00188 -3.10595 D54 0.06898 -0.00019 -0.00153 0.00037 -0.00125 0.06773 D55 -0.06508 0.00008 -0.00029 0.00154 0.00126 -0.06382 D56 3.10797 0.00006 0.00045 0.00142 0.00189 3.10986 D57 -0.01341 0.00006 0.00178 -0.00182 -0.00006 -0.01346 D58 -3.13111 -0.00009 -0.00080 -0.00066 -0.00144 -3.13256 D59 -3.12251 -0.00028 -0.00204 -0.00218 -0.00425 -3.12676 D60 0.04297 -0.00043 -0.00462 -0.00102 -0.00563 0.03733 D61 0.00137 -0.00010 -0.00228 0.00218 -0.00008 0.00128 D62 3.13600 -0.00003 -0.00125 0.00075 -0.00049 3.13551 D63 3.11894 0.00005 0.00031 0.00099 0.00131 3.12025 D64 -0.02961 0.00013 0.00134 -0.00043 0.00091 -0.02870 D65 -0.02135 0.00013 0.00147 -0.00069 0.00079 -0.02055 D66 -3.13393 0.00007 0.00134 -0.00060 0.00072 -3.13321 D67 3.12721 0.00006 0.00044 0.00073 0.00120 3.12841 D68 0.01462 0.00000 0.00031 0.00082 0.00113 0.01575 D69 0.05386 -0.00012 -0.00021 -0.00117 -0.00141 0.05246 D70 -3.11932 -0.00010 -0.00096 -0.00104 -0.00205 -3.12137 D71 -3.11661 -0.00006 -0.00008 -0.00126 -0.00134 -3.11796 D72 -0.00661 -0.00005 -0.00083 -0.00113 -0.00198 -0.00859 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.149474 0.001800 NO RMS Displacement 0.036488 0.001200 NO Predicted change in Energy=-3.582044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275233 0.213069 0.318107 2 6 0 -0.432656 0.023151 1.784607 3 6 0 0.852328 -0.160535 2.502394 4 6 0 1.092330 -0.139387 3.838781 5 6 0 0.207850 -0.057731 5.006943 6 6 0 0.723380 0.585067 6.149066 7 6 0 -0.028088 0.684228 7.317301 8 6 0 -1.290169 0.088881 7.385196 9 6 0 -1.796205 -0.583093 6.269746 10 6 0 -1.056131 -0.667494 5.091101 11 1 0 -1.463661 -1.179129 4.229249 12 1 0 -2.770019 -1.063830 6.322649 13 1 0 -1.876651 0.153237 8.298608 14 1 0 0.379545 1.203216 8.181404 15 1 0 1.713617 1.036330 6.104077 16 1 0 2.150787 -0.164474 4.107905 17 1 0 1.734152 -0.211601 1.866541 18 8 0 -1.535302 0.021060 2.347034 19 6 0 -1.247863 0.251286 -0.625399 20 6 0 -2.713283 0.262894 -0.515160 21 6 0 -3.416209 1.010474 0.444695 22 6 0 -4.809716 1.025870 0.436548 23 6 0 -5.525027 0.314322 -0.531668 24 6 0 -4.834665 -0.419660 -1.498312 25 6 0 -3.441164 -0.418721 -1.507212 26 1 0 -2.904971 -0.976739 -2.273716 27 1 0 -5.380349 -0.970403 -2.260694 28 1 0 -6.612390 0.327082 -0.527465 29 1 0 -5.341172 1.615183 1.179595 30 1 0 -2.871213 1.554040 1.207562 31 1 0 -0.891312 0.262840 -1.657896 32 1 0 0.749392 0.217800 -0.049027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487103 0.000000 3 C 2.486380 1.483288 0.000000 4 C 3.793363 2.563519 1.357931 0.000000 5 C 4.721429 3.286372 2.588182 1.467507 0.000000 6 C 5.927538 4.549799 3.724348 2.449159 1.408334 7 C 7.019387 5.586717 4.967101 3.746169 2.438016 8 C 7.140677 5.666237 5.338001 4.278489 2.814542 9 C 6.194291 4.726866 4.624524 3.801329 2.426296 10 C 4.915961 3.434911 3.255861 2.542261 1.405896 11 H 4.318288 2.912854 3.063228 2.786865 2.157844 12 H 6.626384 5.219064 5.341507 4.684223 3.407496 13 H 8.139811 6.673399 6.414194 5.365682 3.901886 14 H 7.952394 6.555244 5.859564 4.600980 3.420039 15 H 6.173389 4.928574 3.891841 2.626761 2.160557 16 H 4.515604 3.479525 2.064867 1.092423 2.143517 17 H 2.572085 2.181027 1.088361 2.075302 3.495053 18 O 2.396078 1.237804 2.399561 3.025807 3.181180 19 C 1.355608 2.554357 3.789920 5.055496 5.825622 20 C 2.576995 3.247717 4.690257 5.796665 6.255353 21 C 3.243087 3.416396 4.881168 5.759247 5.923595 22 C 4.608277 4.688429 6.142803 6.911380 6.873040 23 C 5.319089 5.601978 7.078255 7.943305 7.980008 24 C 4.948550 5.509204 6.958067 7.980751 8.238707 25 C 3.708648 4.481344 5.880279 7.015001 7.475282 26 H 3.879267 4.856141 6.131453 7.351340 7.971338 27 H 5.840636 6.467710 7.886010 8.932511 9.213006 28 H 6.394337 6.605086 8.070925 8.868168 8.791668 29 H 5.326521 5.195588 6.577417 7.179118 6.945421 30 H 3.054251 2.936522 4.298967 5.049820 5.149149 31 H 2.070415 3.481184 4.530733 5.857481 6.762470 32 H 1.088424 2.190284 2.581373 3.919215 5.092350 6 7 8 9 10 6 C 0.000000 7 C 1.392591 0.000000 8 C 2.414249 1.397103 0.000000 9 C 2.779833 2.414480 1.397086 0.000000 10 C 2.419682 2.799999 2.426880 1.394287 0.000000 11 H 3.403121 3.881886 3.405576 2.151621 1.081961 12 H 3.866889 3.400475 2.155853 1.087300 2.147372 13 H 3.401054 2.159190 1.087393 2.159846 3.411005 14 H 2.151912 1.087284 2.159545 3.402826 3.887247 15 H 1.089143 2.151610 3.400244 3.868957 3.405972 16 H 2.601085 3.970896 4.758676 4.519683 3.391758 17 H 4.471729 5.798171 6.300187 5.655938 4.288508 18 O 4.458161 5.235938 5.044578 3.977529 2.869428 19 C 7.063327 8.047470 8.012353 6.967058 5.793038 20 C 7.505089 8.290672 8.029393 6.898672 5.919623 21 C 7.060951 7.669323 7.317099 6.252607 5.474910 22 C 7.965069 8.386028 7.845309 6.759898 6.214640 23 C 9.151399 9.589551 8.981179 7.808246 7.249174 24 C 9.507036 10.101326 9.578036 8.342762 7.599941 25 C 8.773233 9.525630 9.162934 7.950722 7.020542 26 H 9.303088 10.150019 9.850772 8.624098 7.599630 27 H 10.507096 11.096057 10.530662 9.260912 8.534606 28 H 9.922507 10.247972 9.539024 8.380103 7.964262 29 H 7.907944 8.171106 7.566353 6.580945 6.234747 30 H 6.186960 6.794766 6.542901 5.598989 4.828210 31 H 7.978704 9.026455 9.053555 8.023836 6.814811 32 H 6.209020 7.421915 7.710001 6.859183 5.519473 11 12 13 14 15 11 H 0.000000 12 H 2.470262 0.000000 13 H 4.301796 2.486719 0.000000 14 H 4.969155 4.302816 2.491308 0.000000 15 H 4.303293 4.955950 4.299517 2.474446 0.000000 16 H 3.756125 5.470673 5.820927 4.647716 2.370179 17 H 4.092005 6.393024 7.385289 6.611668 4.417518 18 O 2.233455 4.301980 5.962820 6.253319 5.069677 19 C 5.065596 7.233386 8.946670 9.006354 7.394086 20 C 5.113747 6.965562 8.854066 9.277931 8.000622 21 C 4.788492 6.266630 8.049164 8.619835 7.638350 22 C 5.517490 6.570647 8.436608 9.324306 8.641463 23 C 6.433617 7.514722 9.555646 10.562752 9.846440 24 C 6.689202 8.114503 10.249766 11.113893 10.138848 25 C 6.115204 7.885007 9.946303 10.540293 9.307023 26 H 6.663850 8.597866 10.682150 11.173620 9.776054 27 H 7.583098 8.971975 11.182009 12.121815 11.149920 28 H 7.169687 7.976372 10.017835 11.202641 10.667838 29 H 5.669538 6.343417 8.051120 9.051058 8.622972 30 H 4.310685 5.746965 7.296186 7.702271 6.727894 31 H 6.088130 8.305342 10.005742 9.965500 8.223878 32 H 5.015243 7.391015 8.751188 8.297459 6.281753 16 17 18 19 20 16 H 0.000000 17 H 2.280245 0.000000 18 O 4.089296 3.312754 0.000000 19 C 5.841905 3.913623 2.995160 0.000000 20 C 6.724177 5.067280 3.104558 1.469606 0.000000 21 C 6.766909 5.480998 2.852305 2.534402 1.405099 22 C 7.958919 6.811639 3.921911 3.796644 2.425471 23 C 8.981815 7.663138 4.928573 4.278655 2.812263 24 C 8.960543 7.383420 5.085933 3.751972 2.435720 25 C 7.928688 6.181344 4.322144 2.457046 1.406619 26 H 8.182026 6.264873 4.921679 2.640265 2.160082 27 H 9.895786 8.259902 6.082642 4.609138 3.417770 28 H 9.925802 8.699782 5.842363 5.365956 3.899654 29 H 8.238424 7.339567 4.288215 4.676900 3.406858 30 H 6.048617 4.976056 2.330897 2.773478 2.158650 31 H 6.533102 4.420386 4.063576 1.092388 2.150680 32 H 4.403422 2.196256 3.316572 2.079028 3.494200 21 22 23 24 25 21 C 0.000000 22 C 1.393616 0.000000 23 C 2.425907 1.398361 0.000000 24 C 2.798674 2.415339 1.396327 0.000000 25 C 2.419331 2.781723 2.414855 1.393530 0.000000 26 H 3.405898 3.870921 3.400921 2.152977 1.089227 27 H 3.885981 3.403798 2.158930 1.087343 2.152330 28 H 3.409940 2.160384 1.087445 2.158813 3.401881 29 H 2.147378 1.087132 2.157421 3.401224 3.868557 30 H 1.083721 2.152027 3.406546 3.882318 3.403914 31 H 3.369711 4.508082 4.768895 4.005161 2.643668 32 H 4.268997 5.638479 6.293695 5.804178 4.482435 26 27 28 29 30 26 H 0.000000 27 H 2.475421 0.000000 28 H 4.300500 2.491079 0.000000 29 H 4.957671 4.303763 2.487821 0.000000 30 H 4.304101 4.969645 4.302575 2.470874 0.000000 31 H 2.443484 4.694221 5.832044 5.448068 3.714574 32 H 4.441907 6.623974 7.378122 6.368451 4.058736 31 32 31 H 0.000000 32 H 2.298346 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247051 2.206038 -0.180183 2 6 0 0.024899 1.386165 0.033422 3 6 0 -1.213935 2.189722 0.173889 4 6 0 -2.506184 1.772767 0.159087 5 6 0 -3.121147 0.440713 0.127006 6 6 0 -4.366175 0.332443 -0.522293 7 6 0 -5.043545 -0.883066 -0.577207 8 6 0 -4.515512 -2.003472 0.069144 9 6 0 -3.298733 -1.898159 0.747530 10 6 0 -2.606697 -0.688415 0.788031 11 1 0 -1.658719 -0.621943 1.305292 12 1 0 -2.891939 -2.762022 1.267609 13 1 0 -5.045743 -2.952361 0.039328 14 1 0 -5.993497 -0.950806 -1.101791 15 1 0 -4.787915 1.208282 -1.013488 16 1 0 -3.241223 2.580790 0.144836 17 1 0 -1.067356 3.268138 0.181875 18 8 0 0.046435 0.149690 0.086541 19 6 0 2.537177 1.789935 -0.190558 20 6 0 3.128420 0.445386 -0.141952 21 6 0 2.617593 -0.656077 -0.849157 22 6 0 3.279586 -1.881756 -0.808640 23 6 0 4.464385 -2.028528 -0.080544 24 6 0 4.987221 -0.935514 0.613498 25 6 0 4.340415 0.297495 0.556457 26 1 0 4.760476 1.153314 1.083276 27 1 0 5.911972 -1.035992 1.176573 28 1 0 4.971627 -2.989924 -0.049548 29 1 0 2.878266 -2.723664 -1.367197 30 1 0 1.692676 -0.556139 -1.405027 31 1 0 3.281183 2.588876 -0.228770 32 1 0 1.089800 3.281868 -0.230472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8855688 0.1897153 0.1623188 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1112.3873743357 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.71D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000646 -0.000221 -0.000286 Ang= 0.08 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) = -726.733396392 A.U. after 13 cycles NFock= 13 Conv=0.49D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1570643804 words. Actual scratch disk usage= 1557983580 words. GetIJB would need an additional 58563946 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177200664D+00 E2= -0.3125186964D+00 alpha-beta T2 = 0.6136427300D+00 E2= -0.1698203528D+01 beta-beta T2 = 0.1177200664D+00 E2= -0.3125186964D+00 ANorm= 0.1359809863D+01 E2 = -0.2323240921D+01 EUMP2 = -0.72905663731335D+03 IDoAtm=11111111111111111111111111111111 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=3.47D-03 Max=9.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-04 Max=9.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.27D-05 Max=2.09D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.39D-05 Max=1.84D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.34D-05 Max=5.55D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.75D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.74D-06 Max=5.01D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.86D-07 Max=2.22D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-07 Max=6.56D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.22D-08 Max=9.28D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-08 Max=2.20D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.02D-09 Max=1.71D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.00D-09 Max=3.90D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.29D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.37D-10 Max=8.56D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.84D-11 Max=2.79D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.61D-11 Max=7.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000361236 -0.000690418 0.001782790 2 6 0.002020836 0.000642403 -0.001899515 3 6 -0.000610455 0.000562356 0.000232498 4 6 0.000078538 -0.000173515 -0.000355453 5 6 0.000019634 -0.000839646 0.000150570 6 6 0.000039839 0.000632096 -0.000063522 7 6 -0.000246899 -0.000290213 -0.000030965 8 6 0.000019285 0.000288827 -0.000257829 9 6 0.000466107 -0.000226110 0.000378670 10 6 -0.000538586 0.000664688 -0.000071601 11 1 0.000279658 -0.000420669 0.000132630 12 1 -0.000187788 0.000087343 -0.000079382 13 1 -0.000045578 -0.000019420 0.000069406 14 1 0.000103950 -0.000020592 0.000113103 15 1 0.000025847 -0.000083677 -0.000004622 16 1 0.000026365 -0.000012000 -0.000124529 17 1 0.000124980 -0.000325473 0.000114805 18 8 -0.000844757 -0.000293623 0.000597119 19 6 -0.000558441 0.000247194 -0.000459687 20 6 0.000308124 0.000834950 -0.000183988 21 6 0.000151879 -0.000732458 0.000903310 22 6 -0.000403284 -0.000022504 -0.001147846 23 6 0.000362536 0.000262398 0.000954444 24 6 0.000155005 0.000112233 -0.000177791 25 6 -0.000159455 -0.000468667 -0.000074528 26 1 0.000058535 0.000099867 0.000086191 27 1 -0.000067094 0.000009050 -0.000085873 28 1 -0.000020164 0.000027940 -0.000044915 29 1 -0.000178710 -0.000158599 0.000322539 30 1 -0.000200175 0.000290872 -0.000805084 31 1 0.000274233 -0.000069933 0.000083491 32 1 -0.000092728 0.000085302 -0.000054437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020836 RMS 0.000498068 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 0.001306612 RMS 0.000281192 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 10 11 12 13 DE= -8.93D-05 DEPred=-3.58D-05 R= 2.49D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 1.4462D+00 2.9236D-01 Trust test= 2.49D+00 RLast= 9.75D-02 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00093 0.01928 0.02427 0.02453 0.02467 Eigenvalues --- 0.02490 0.02529 0.02562 0.02587 0.02656 Eigenvalues --- 0.02684 0.02704 0.02716 0.02731 0.02769 Eigenvalues --- 0.02774 0.02781 0.02789 0.02802 0.02827 Eigenvalues --- 0.02838 0.02867 0.02883 0.02925 0.02975 Eigenvalues --- 0.03027 0.03071 0.03231 0.03365 0.15434 Eigenvalues --- 0.15971 0.15987 0.15990 0.15993 0.15996 Eigenvalues --- 0.15997 0.15999 0.16001 0.16003 0.16026 Eigenvalues --- 0.16056 0.16302 0.16638 0.20649 0.21906 Eigenvalues --- 0.21987 0.22010 0.22014 0.22207 0.23270 Eigenvalues --- 0.23502 0.24130 0.24529 0.25067 0.26500 Eigenvalues --- 0.32033 0.32361 0.32903 0.32955 0.33061 Eigenvalues --- 0.33233 0.33413 0.33594 0.34006 0.34073 Eigenvalues --- 0.34208 0.34407 0.35200 0.41264 0.44300 Eigenvalues --- 0.47268 0.48470 0.48946 0.49973 0.50210 Eigenvalues --- 0.50622 0.51397 0.51649 0.52843 0.54261 Eigenvalues --- 0.55062 0.55221 0.56180 0.56800 0.57509 Eigenvalues --- 0.58332 0.60451 0.63422 0.95046 1.12020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.21166965D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69999 0.36020 -2.44942 1.71935 -0.33012 Iteration 1 RMS(Cart)= 0.08271213 RMS(Int)= 0.00126531 Iteration 2 RMS(Cart)= 0.00678154 RMS(Int)= 0.00005398 Iteration 3 RMS(Cart)= 0.00001534 RMS(Int)= 0.00005372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81022 -0.00118 -0.00312 -0.00035 -0.00348 2.80674 R2 2.56173 0.00065 0.00061 -0.00045 0.00016 2.56189 R3 2.05682 -0.00007 0.00015 -0.00003 0.00012 2.05694 R4 2.80301 -0.00027 0.00002 0.00030 0.00033 2.80334 R5 2.33911 0.00102 0.00210 -0.00031 0.00178 2.34089 R6 2.56612 -0.00014 -0.00122 -0.00058 -0.00180 2.56431 R7 2.05670 0.00005 0.00061 -0.00005 0.00055 2.05726 R8 2.77319 0.00029 0.00003 0.00148 0.00151 2.77470 R9 2.06438 0.00000 0.00003 -0.00008 -0.00005 2.06433 R10 2.66137 0.00020 0.00022 -0.00015 0.00006 2.66143 R11 2.65676 0.00006 -0.00013 -0.00057 -0.00071 2.65605 R12 2.63162 0.00004 0.00041 0.00007 0.00049 2.63211 R13 2.05818 -0.00001 -0.00002 -0.00004 -0.00006 2.05812 R14 2.64014 -0.00020 0.00001 0.00007 0.00009 2.64023 R15 2.05467 0.00012 0.00022 0.00006 0.00028 2.05495 R16 2.64011 -0.00015 0.00011 -0.00032 -0.00021 2.63990 R17 2.05488 0.00008 0.00004 0.00009 0.00013 2.05501 R18 2.63482 0.00005 0.00015 0.00028 0.00042 2.63524 R19 2.05470 0.00013 0.00018 0.00007 0.00025 2.05495 R20 2.04461 -0.00001 0.00073 0.00017 0.00090 2.04551 R21 2.77715 -0.00002 -0.00050 0.00131 0.00081 2.77796 R22 2.06431 0.00001 -0.00011 0.00001 -0.00010 2.06422 R23 2.65525 -0.00006 -0.00098 -0.00060 -0.00160 2.65365 R24 2.65813 0.00018 0.00039 -0.00035 0.00004 2.65816 R25 2.63355 0.00021 0.00084 0.00024 0.00107 2.63463 R26 2.04794 -0.00052 0.00014 0.00039 0.00053 2.04847 R27 2.64252 -0.00083 -0.00076 -0.00069 -0.00143 2.64108 R28 2.05438 0.00022 0.00011 0.00031 0.00042 2.05480 R29 2.63868 0.00015 0.00058 0.00034 0.00093 2.63961 R30 2.05497 0.00002 0.00003 0.00006 0.00009 2.05506 R31 2.63339 -0.00005 0.00012 0.00014 0.00027 2.63366 R32 2.05478 0.00009 0.00021 -0.00002 0.00018 2.05497 R33 2.05834 -0.00008 -0.00011 -0.00011 -0.00022 2.05812 A1 2.23192 0.00131 0.00141 -0.00157 -0.00013 2.23180 A2 2.01844 -0.00055 0.00006 0.00094 0.00103 2.01947 A3 2.02700 -0.00075 -0.00126 0.00123 0.00000 2.02699 A4 1.98375 0.00005 0.00162 0.00011 0.00173 1.98549 A5 2.14432 0.00020 0.00144 -0.00070 0.00074 2.14506 A6 2.15511 -0.00025 -0.00307 0.00059 -0.00248 2.15263 A7 2.24903 0.00070 -0.00709 -0.00099 -0.00797 2.24107 A8 2.00976 -0.00014 0.00484 0.00055 0.00550 2.01526 A9 2.01805 -0.00054 0.00239 0.00044 0.00295 2.02100 A10 2.31547 0.00061 -0.00735 -0.00305 -0.01044 2.30503 A11 1.99691 -0.00044 0.00272 0.00131 0.00399 2.00090 A12 1.97050 -0.00017 0.00449 0.00157 0.00603 1.97652 A13 2.03792 -0.00046 0.00238 0.00100 0.00350 2.04142 A14 2.17170 0.00058 -0.00238 -0.00166 -0.00395 2.16775 A15 2.06976 -0.00010 0.00040 0.00079 0.00127 2.07104 A16 2.11214 0.00000 -0.00067 -0.00066 -0.00131 2.11083 A17 2.08108 -0.00003 0.00020 0.00026 0.00050 2.08158 A18 2.08951 0.00003 0.00031 0.00048 0.00083 2.09034 A19 2.09196 0.00005 0.00023 0.00015 0.00040 2.09236 A20 2.09252 -0.00005 -0.00041 -0.00007 -0.00048 2.09204 A21 2.09839 0.00000 0.00012 -0.00005 0.00007 2.09846 A22 2.08675 0.00000 0.00019 0.00027 0.00048 2.08723 A23 2.09766 0.00001 0.00005 -0.00004 0.00001 2.09767 A24 2.09876 -0.00002 -0.00027 -0.00021 -0.00048 2.09828 A25 2.10806 0.00010 -0.00038 -0.00026 -0.00061 2.10745 A26 2.09234 -0.00002 0.00019 0.00023 0.00045 2.09279 A27 2.08261 -0.00008 0.00012 0.00008 0.00023 2.08284 A28 2.09620 -0.00004 0.00014 -0.00020 -0.00008 2.09612 A29 2.08984 -0.00005 -0.00082 -0.00038 -0.00119 2.08865 A30 2.09678 0.00009 0.00082 0.00072 0.00154 2.09832 A31 2.29622 0.00072 -0.00468 -0.00463 -0.00932 2.28690 A32 2.00860 -0.00066 -0.00035 0.00185 0.00148 2.01009 A33 1.97826 -0.00007 0.00495 0.00273 0.00767 1.98593 A34 2.15830 0.00058 -0.00362 -0.00232 -0.00584 2.15246 A35 2.04796 -0.00039 0.00384 0.00168 0.00565 2.05361 A36 2.07229 -0.00017 -0.00021 0.00120 0.00105 2.07334 A37 2.09684 0.00004 0.00106 -0.00034 0.00070 2.09754 A38 2.08996 -0.00007 -0.00029 -0.00131 -0.00156 2.08840 A39 2.09605 0.00004 -0.00070 0.00178 0.00113 2.09717 A40 2.10589 0.00010 -0.00105 -0.00028 -0.00131 2.10458 A41 2.08382 0.00003 0.00046 0.00055 0.00105 2.08487 A42 2.09325 -0.00012 0.00049 -0.00017 0.00036 2.09361 A43 2.08736 0.00007 0.00032 0.00044 0.00079 2.08814 A44 2.09769 -0.00001 -0.00008 0.00000 -0.00008 2.09761 A45 2.09812 -0.00005 -0.00028 -0.00043 -0.00070 2.09741 A46 2.09263 -0.00002 0.00027 0.00007 0.00036 2.09299 A47 2.09845 -0.00002 -0.00028 -0.00012 -0.00040 2.09805 A48 2.09175 0.00004 -0.00003 0.00010 0.00007 2.09182 A49 2.10980 0.00000 -0.00051 -0.00089 -0.00140 2.10840 A50 2.08269 -0.00011 -0.00014 0.00014 0.00002 2.08271 A51 2.09025 0.00012 0.00057 0.00078 0.00136 2.09162 D1 2.99741 -0.00017 -0.02577 -0.01561 -0.04139 2.95602 D2 -0.14544 0.00000 -0.01897 -0.02539 -0.04437 -0.18981 D3 -0.02299 -0.00019 -0.02908 -0.02199 -0.05106 -0.07405 D4 3.11735 -0.00002 -0.02227 -0.03177 -0.05404 3.06331 D5 0.12594 -0.00016 -0.01173 -0.01180 -0.02353 0.10241 D6 -2.99969 0.00007 -0.00553 -0.00728 -0.01282 -3.01251 D7 -3.13735 -0.00012 -0.00836 -0.00542 -0.01377 3.13206 D8 0.02020 0.00011 -0.00217 -0.00089 -0.00306 0.01715 D9 2.93465 -0.00006 -0.02747 -0.03757 -0.06505 2.86960 D10 -0.07958 -0.00014 -0.03271 -0.03763 -0.07032 -0.14990 D11 -0.20568 -0.00023 -0.03432 -0.02772 -0.06206 -0.26774 D12 3.06327 -0.00031 -0.03956 -0.02778 -0.06733 2.99595 D13 0.11109 -0.00012 -0.01640 -0.00537 -0.02178 0.08932 D14 -3.00143 0.00009 -0.00886 0.00247 -0.00641 -3.00785 D15 3.12482 -0.00002 -0.01106 -0.00530 -0.01634 3.10847 D16 0.01229 0.00019 -0.00353 0.00254 -0.00098 0.01131 D17 -2.60636 0.00044 0.04260 0.03847 0.08106 -2.52530 D18 0.63041 0.00028 0.03346 0.03668 0.07016 0.70057 D19 0.50650 0.00023 0.03514 0.03072 0.06584 0.57234 D20 -2.53992 0.00007 0.02600 0.02892 0.05494 -2.48497 D21 -3.11467 -0.00013 -0.00678 -0.00038 -0.00735 -3.12202 D22 0.05927 -0.00019 -0.00435 -0.00359 -0.00809 0.05118 D23 -0.06246 0.00007 0.00141 0.00117 0.00260 -0.05985 D24 3.11148 0.00001 0.00384 -0.00204 0.00187 3.11334 D25 3.08957 0.00009 0.00725 0.00101 0.00811 3.09767 D26 -0.08109 0.00033 0.01592 0.00643 0.02222 -0.05887 D27 0.04475 -0.00006 -0.00222 -0.00083 -0.00306 0.04169 D28 -3.12590 0.00018 0.00644 0.00459 0.01105 -3.11485 D29 0.04960 -0.00009 -0.00066 -0.00255 -0.00323 0.04637 D30 -3.11856 -0.00007 -0.00229 -0.00166 -0.00394 -3.12250 D31 -3.12448 -0.00003 -0.00311 0.00067 -0.00250 -3.12698 D32 -0.00947 -0.00001 -0.00474 0.00156 -0.00320 -0.01267 D33 -0.01829 0.00011 0.00069 0.00352 0.00423 -0.01406 D34 3.12929 0.00002 0.00140 0.00078 0.00220 3.13149 D35 -3.13322 0.00009 0.00233 0.00263 0.00495 -3.12827 D36 0.01437 0.00000 0.00304 -0.00011 0.00291 0.01728 D37 0.00120 -0.00011 -0.00159 -0.00324 -0.00481 -0.00361 D38 3.12216 -0.00002 0.00006 -0.00011 -0.00007 3.12209 D39 3.13680 -0.00002 -0.00230 -0.00050 -0.00277 3.13403 D40 -0.02543 0.00008 -0.00065 0.00263 0.00197 -0.02346 D41 -0.01494 0.00008 0.00239 0.00191 0.00427 -0.01067 D42 -3.12735 -0.00016 -0.00629 -0.00351 -0.00988 -3.13723 D43 -3.13601 -0.00001 0.00076 -0.00120 -0.00045 -3.13645 D44 0.03476 -0.00025 -0.00792 -0.00663 -0.01459 0.02017 D45 0.71738 0.00018 0.04152 0.02567 0.06723 0.78461 D46 -2.52901 0.00034 0.04552 0.03198 0.07748 -2.45154 D47 -2.43996 -0.00005 0.03536 0.02120 0.05659 -2.38337 D48 0.59683 0.00011 0.03937 0.02751 0.06684 0.66367 D49 3.07945 0.00011 0.00614 0.00284 0.00877 3.08822 D50 -0.09034 0.00041 0.01562 0.00811 0.02357 -0.06678 D51 0.04403 -0.00004 0.00175 -0.00358 -0.00184 0.04220 D52 -3.12576 0.00026 0.01123 0.00170 0.01296 -3.11280 D53 -3.10595 -0.00014 -0.00326 -0.00233 -0.00584 -3.11179 D54 0.06773 -0.00017 -0.00142 -0.00350 -0.00511 0.06262 D55 -0.06382 0.00005 0.00003 0.00343 0.00349 -0.06033 D56 3.10986 0.00003 0.00187 0.00227 0.00421 3.11407 D57 -0.01346 0.00007 -0.00171 0.00331 0.00155 -0.01191 D58 -3.13256 -0.00007 -0.00278 -0.00145 -0.00422 -3.13678 D59 -3.12676 -0.00023 -0.01124 -0.00193 -0.01327 -3.14003 D60 0.03733 -0.00037 -0.01231 -0.00669 -0.01905 0.01829 D61 0.00128 -0.00012 -0.00006 -0.00272 -0.00275 -0.00147 D62 3.13551 -0.00002 -0.00006 -0.00143 -0.00146 3.13405 D63 3.12025 0.00002 0.00101 0.00208 0.00307 3.12332 D64 -0.02870 0.00012 0.00100 0.00337 0.00435 -0.02435 D65 -0.02055 0.00013 0.00175 0.00249 0.00428 -0.01627 D66 -3.13321 0.00007 0.00226 0.00080 0.00305 -3.13016 D67 3.12841 0.00004 0.00176 0.00120 0.00299 3.13140 D68 0.01575 -0.00002 0.00227 -0.00049 0.00176 0.01751 D69 0.05246 -0.00010 -0.00177 -0.00294 -0.00475 0.04771 D70 -3.12137 -0.00007 -0.00362 -0.00179 -0.00550 -3.12686 D71 -3.11796 -0.00004 -0.00228 -0.00126 -0.00353 -3.12148 D72 -0.00859 -0.00002 -0.00413 -0.00010 -0.00428 -0.01287 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.376481 0.001800 NO RMS Displacement 0.081933 0.001200 NO Predicted change in Energy=-1.244885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266470 0.287643 0.336106 2 6 0 -0.428734 0.004528 1.785079 3 6 0 0.850213 -0.256303 2.490004 4 6 0 1.091203 -0.259824 3.825405 5 6 0 0.203068 -0.115817 4.985751 6 6 0 0.717406 0.571525 6.102225 7 6 0 -0.045467 0.735763 7.255950 8 6 0 -1.318956 0.166591 7.335298 9 6 0 -1.823397 -0.549702 6.247176 10 6 0 -1.072079 -0.699121 5.081905 11 1 0 -1.472871 -1.252461 4.242351 12 1 0 -2.806472 -1.010273 6.310001 13 1 0 -1.915035 0.283768 8.237261 14 1 0 0.362466 1.284928 8.101240 15 1 0 1.715290 1.004435 6.047625 16 1 0 2.145178 -0.350679 4.097816 17 1 0 1.725648 -0.354634 1.850384 18 8 0 -1.531567 -0.006916 2.349103 19 6 0 -1.234350 0.367431 -0.609805 20 6 0 -2.699331 0.319311 -0.497923 21 6 0 -3.422617 1.029474 0.473906 22 6 0 -4.816125 0.986624 0.480844 23 6 0 -5.509745 0.250852 -0.483946 24 6 0 -4.799224 -0.445802 -1.464225 25 6 0 -3.406940 -0.387881 -1.486761 26 1 0 -2.854829 -0.920381 -2.259923 27 1 0 -5.329801 -1.012551 -2.225678 28 1 0 -6.596570 0.216214 -0.468236 29 1 0 -5.364464 1.544648 1.236007 30 1 0 -2.891581 1.601167 1.226386 31 1 0 -0.873801 0.462065 -1.636571 32 1 0 0.759885 0.342611 -0.022196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485263 0.000000 3 C 2.486390 1.483462 0.000000 4 C 3.783941 2.557934 1.356977 0.000000 5 C 4.690676 3.264653 2.582109 1.468306 0.000000 6 C 5.856341 4.502541 3.708245 2.452503 1.408367 7 C 6.937860 5.532814 4.949817 3.748580 2.437368 8 C 7.078917 5.623495 5.325506 4.279023 2.813660 9 C 6.169758 4.707714 4.620673 3.800512 2.426110 10 C 4.913788 3.431920 3.257184 2.539993 1.405522 11 H 4.368761 2.951005 3.075675 2.780944 2.157169 12 H 6.619941 5.211371 5.341554 4.682763 3.407495 13 H 8.071309 6.627045 6.400722 5.366324 3.901070 14 H 7.854135 6.493020 5.839457 4.604354 3.419615 15 H 6.087907 4.875034 3.872272 2.631748 2.160869 16 H 4.513753 3.478498 2.066615 1.092394 2.148344 17 H 2.583427 2.185091 1.088654 2.076588 3.493681 18 O 2.395702 1.238747 2.398942 3.020323 3.157963 19 C 1.355693 2.552682 3.787250 5.047052 5.797408 20 C 2.572046 3.235243 4.675287 5.778816 6.219641 21 C 3.245084 3.425351 4.896423 5.767965 5.900342 22 C 4.605310 4.681318 6.139135 6.901902 6.833876 23 C 5.307143 5.570083 7.039223 7.899609 7.917592 24 C 4.932037 5.464609 6.898404 7.919085 8.169088 25 C 3.693471 4.441692 5.827120 6.961954 7.416171 26 H 3.859830 4.806603 6.060540 7.282769 7.905558 27 H 5.821560 6.414131 7.810386 8.855027 9.133536 28 H 6.381397 6.569965 8.026770 8.818380 8.723032 29 H 5.327235 5.199508 6.590763 7.185871 6.914849 30 H 3.067434 2.987810 4.364396 5.106932 5.163110 31 H 2.071407 3.480677 4.529558 5.849406 6.734147 32 H 1.088488 2.189373 2.584183 3.908546 5.059618 6 7 8 9 10 6 C 0.000000 7 C 1.392850 0.000000 8 C 2.414790 1.397149 0.000000 9 C 2.780979 2.414763 1.396978 0.000000 10 C 2.420300 2.799874 2.426558 1.394511 0.000000 11 H 3.403435 3.882305 3.406423 2.153152 1.082437 12 H 3.868201 3.400972 2.156142 1.087433 2.147826 13 H 3.401608 2.159295 1.087465 2.159516 3.410707 14 H 2.151973 1.087431 2.159750 3.403148 3.887255 15 H 1.089112 2.152325 3.400990 3.870073 3.406486 16 H 2.628050 3.994133 4.769600 4.517626 3.382394 17 H 4.466819 5.791887 6.294884 5.653808 4.288201 18 O 4.413434 5.180465 4.993741 3.946487 2.856306 19 C 6.993022 7.963618 7.948091 6.943076 5.793050 20 C 7.436374 8.206033 7.955383 6.857026 5.900816 21 C 7.001963 7.582053 7.228323 6.195317 5.454056 22 C 7.898873 8.290004 7.738616 6.675874 6.166796 23 C 9.069614 9.486805 8.871888 7.716091 7.181506 24 C 9.419094 10.001787 9.482557 8.266320 7.537081 25 C 8.690420 9.433826 9.082722 7.896048 6.978239 26 H 9.214780 10.059183 9.777969 8.577411 7.558412 27 H 10.413067 10.994637 10.435014 9.181413 8.463285 28 H 9.838264 10.141495 9.420765 8.274452 7.884282 29 H 7.849598 8.073769 7.447586 6.483616 6.184659 30 H 6.152947 6.723461 6.469155 5.565572 4.844269 31 H 7.901448 8.935210 8.987764 8.004928 6.820966 32 H 6.128844 7.333114 7.647567 6.839195 5.522060 11 12 13 14 15 11 H 0.000000 12 H 2.472312 0.000000 13 H 4.302885 2.486671 0.000000 14 H 4.969691 4.303330 2.491552 0.000000 15 H 4.303135 4.957240 4.300364 2.475105 0.000000 16 H 3.731539 5.463302 5.832912 4.677679 2.413067 17 H 4.093668 6.392039 7.379317 6.604516 4.411803 18 O 2.266984 4.280284 5.907788 6.192197 5.024339 19 C 5.120973 7.228649 8.873608 8.903591 7.309414 20 C 5.142458 6.937371 8.770395 9.178923 7.924802 21 C 4.817667 6.212907 7.943461 8.518705 7.580572 22 C 5.508156 6.481156 8.310977 9.218309 8.581885 23 C 6.394856 7.419963 9.433053 10.452636 9.768851 24 C 6.654347 8.045389 10.147396 11.006207 10.048382 25 C 6.108261 7.844581 9.860705 10.437264 9.216440 26 H 6.655798 8.570532 10.607736 11.071046 9.675033 27 H 7.534511 8.900843 11.082155 12.013556 11.052107 28 H 7.113292 7.862163 9.884685 11.090818 10.590786 29 H 5.657422 6.230278 7.906070 8.944082 8.577087 30 H 4.387708 5.715769 7.200108 7.612650 6.695050 31 H 6.153065 8.309694 9.930182 9.850402 8.126772 32 H 5.071076 7.392288 8.682010 8.187558 6.180092 16 17 18 19 20 16 H 0.000000 17 H 2.286257 0.000000 18 O 4.085905 3.313468 0.000000 19 C 5.839399 3.916056 2.997267 0.000000 20 C 6.711108 5.054620 3.094455 1.470035 0.000000 21 C 6.785123 5.505913 2.857716 2.530069 1.404253 22 C 7.958053 6.816847 3.907152 3.795001 2.425718 23 C 8.941601 7.626704 4.890656 4.278836 2.811282 24 C 8.897756 7.319078 5.040999 3.754958 2.434890 25 C 7.874954 6.122181 4.286725 2.461645 1.406638 26 H 8.108358 6.180248 4.881450 2.647131 2.160013 27 H 9.813254 8.174747 6.030464 4.613904 3.417362 28 H 9.878682 8.658012 5.800124 5.366220 3.898715 29 H 8.256933 7.365760 4.282224 4.674474 3.407477 30 H 6.117496 5.053052 2.386643 2.764076 2.157164 31 H 6.531308 4.425267 4.066717 1.092336 2.156260 32 H 4.401612 2.219325 3.316018 2.079152 3.491852 21 22 23 24 25 21 C 0.000000 22 C 1.394184 0.000000 23 C 2.424837 1.397602 0.000000 24 C 2.797827 2.415662 1.396822 0.000000 25 C 2.419371 2.783261 2.415659 1.393671 0.000000 26 H 3.405604 3.872358 3.402125 2.153841 1.089110 27 H 3.885224 3.403796 2.159212 1.087441 2.152581 28 H 3.409252 2.159692 1.087490 2.158868 3.402362 29 H 2.148714 1.087353 2.157141 3.401858 3.870406 30 H 1.084001 2.153455 3.406372 3.881826 3.403392 31 H 3.357459 4.505610 4.781749 4.032725 2.676124 32 H 4.267461 5.635573 6.287280 5.796959 4.476717 26 27 28 29 30 26 H 0.000000 27 H 2.476924 0.000000 28 H 4.301466 2.490617 0.000000 29 H 4.959452 4.303921 2.487421 0.000000 30 H 4.302779 4.969224 4.303113 2.473548 0.000000 31 H 2.494834 4.730483 5.845984 5.439646 3.683138 32 H 4.434944 6.616348 7.371048 6.366759 4.059079 31 32 31 H 0.000000 32 H 2.299871 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226026 2.201736 -0.262907 2 6 0 0.021237 1.389639 0.045288 3 6 0 -1.205001 2.196730 0.258838 4 6 0 -2.496690 1.781006 0.268669 5 6 0 -3.101228 0.445983 0.178271 6 6 0 -4.321848 0.343411 -0.516756 7 6 0 -4.979295 -0.879005 -0.632921 8 6 0 -4.455452 -2.013323 -0.007671 9 6 0 -3.264778 -1.914079 0.716202 10 6 0 -2.591567 -0.697074 0.817924 11 1 0 -1.667443 -0.630680 1.377618 12 1 0 -2.861983 -2.789517 1.220061 13 1 0 -4.969690 -2.968204 -0.087292 14 1 0 -5.911879 -0.941619 -1.188684 15 1 0 -4.739131 1.229261 -0.993524 16 1 0 -3.233844 2.585750 0.316796 17 1 0 -1.053505 3.273542 0.310731 18 8 0 0.042405 0.152873 0.112043 19 6 0 2.516811 1.790220 -0.312239 20 6 0 3.106977 0.448646 -0.198720 21 6 0 2.596551 -0.677602 -0.864272 22 6 0 3.245729 -1.907049 -0.760466 23 6 0 4.416417 -2.031683 -0.007308 24 6 0 4.940432 -0.913312 0.645198 25 6 0 4.305734 0.321725 0.526194 26 1 0 4.723094 1.195743 1.024255 27 1 0 5.856587 -0.997444 1.224947 28 1 0 4.913625 -2.995346 0.074999 29 1 0 2.842717 -2.770412 -1.284416 30 1 0 1.688143 -0.589063 -1.449092 31 1 0 3.253995 2.586818 -0.435489 32 1 0 1.059741 3.272380 -0.367202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8742903 0.1931704 0.1648023 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1114.6057610685 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001182 0.000124 -0.000376 Ang= 0.14 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) = -726.733123668 A.U. after 14 cycles NFock= 14 Conv=0.83D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1576999518 words. Actual scratch disk usage= 1564272734 words. GetIJB would need an additional 58569786 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1176968321D+00 E2= -0.3125259020D+00 alpha-beta T2 = 0.6138412418D+00 E2= -0.1698593221D+01 beta-beta T2 = 0.1176968321D+00 E2= -0.3125259020D+00 ANorm= 0.1359865768D+01 E2 = -0.2323645025D+01 EUMP2 = -0.72905676869245D+03 IDoAtm=11111111111111111111111111111111 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=3.46D-03 Max=9.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.88D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=1.85D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.25D-04 Max=9.17D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.22D-05 Max=1.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-05 Max=1.74D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.33D-05 Max=5.43D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.72D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.73D-06 Max=4.91D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.87D-07 Max=2.26D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.29D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-08 Max=2.77D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.56D-09 Max=1.88D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.05D-09 Max=3.35D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.80D-10 Max=1.35D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.99D-10 Max=5.37D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.75D-11 Max=1.71D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.24D-11 Max=4.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000153909 -0.000000807 0.000081428 2 6 0.000261798 0.000734814 -0.000141358 3 6 -0.000436141 -0.000085417 0.000001380 4 6 0.000250313 0.000077849 -0.000048553 5 6 -0.000275478 -0.000261782 0.000377621 6 6 -0.000064361 0.000252191 -0.000259774 7 6 0.000043288 -0.000368188 -0.000020956 8 6 -0.000122761 0.000242765 -0.000279035 9 6 0.000294060 -0.000103399 0.000313412 10 6 -0.000112386 0.000035505 -0.000135193 11 1 0.000115537 0.000016335 0.000243232 12 1 -0.000068505 0.000076027 -0.000042988 13 1 0.000034967 -0.000076816 0.000067446 14 1 -0.000034211 0.000083123 -0.000005908 15 1 0.000048530 -0.000102382 0.000012316 16 1 0.000013984 0.000126232 0.000000206 17 1 -0.000166016 -0.000310838 -0.000051627 18 8 0.000188765 -0.000220833 -0.000412662 19 6 0.000085332 -0.000149442 0.000031554 20 6 -0.000233972 0.000457848 -0.000103354 21 6 0.000020376 -0.000113515 0.000817014 22 6 0.000020223 0.000065199 -0.000725662 23 6 0.000168582 -0.000151278 0.000496648 24 6 0.000118906 0.000303777 -0.000103884 25 6 0.000139754 -0.000204871 0.000088285 26 1 0.000017113 0.000113049 -0.000039993 27 1 -0.000015684 -0.000067322 0.000034477 28 1 0.000005185 0.000074663 -0.000074764 29 1 -0.000031979 -0.000087388 0.000114256 30 1 -0.000156097 -0.000194654 -0.000270577 31 1 0.000022926 -0.000313752 -0.000039680 32 1 0.000021863 0.000153308 0.000076691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817014 RMS 0.000221361 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 0.000913516 RMS 0.000193731 Search for a local minimum. Step number 14 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 12 13 14 DE= -1.31D-04 DEPred=-1.24D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.4462D+00 7.8789D-01 Trust test= 1.06D+00 RLast= 2.63D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00143 0.01069 0.02444 0.02455 0.02468 Eigenvalues --- 0.02476 0.02527 0.02561 0.02611 0.02656 Eigenvalues --- 0.02683 0.02699 0.02730 0.02745 0.02771 Eigenvalues --- 0.02777 0.02785 0.02793 0.02809 0.02826 Eigenvalues --- 0.02849 0.02866 0.02920 0.02932 0.02989 Eigenvalues --- 0.03067 0.03073 0.03249 0.03441 0.15460 Eigenvalues --- 0.15941 0.15989 0.15991 0.15993 0.15996 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16034 Eigenvalues --- 0.16043 0.16286 0.16635 0.20854 0.21929 Eigenvalues --- 0.21991 0.22008 0.22029 0.22208 0.23306 Eigenvalues --- 0.23503 0.24388 0.24480 0.25056 0.26449 Eigenvalues --- 0.32034 0.32350 0.32900 0.32955 0.33060 Eigenvalues --- 0.33205 0.33413 0.33594 0.34006 0.34067 Eigenvalues --- 0.34205 0.34411 0.35186 0.41282 0.44009 Eigenvalues --- 0.47128 0.48271 0.48953 0.49881 0.50154 Eigenvalues --- 0.50333 0.51389 0.51662 0.52888 0.54276 Eigenvalues --- 0.55060 0.55254 0.56214 0.56802 0.57426 Eigenvalues --- 0.58298 0.60160 0.63425 0.99316 1.12006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.12006555D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21831 -0.31584 0.01095 -0.08254 0.16913 Iteration 1 RMS(Cart)= 0.03550955 RMS(Int)= 0.00024224 Iteration 2 RMS(Cart)= 0.00087153 RMS(Int)= 0.00001192 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80674 -0.00039 -0.00180 -0.00002 -0.00182 2.80492 R2 2.56189 -0.00029 0.00067 -0.00085 -0.00018 2.56171 R3 2.05694 0.00000 0.00003 0.00008 0.00011 2.05706 R4 2.80334 -0.00026 -0.00043 -0.00016 -0.00059 2.80274 R5 2.34089 -0.00035 0.00082 -0.00034 0.00048 2.34137 R6 2.56431 0.00024 -0.00011 -0.00044 -0.00055 2.56377 R7 2.05726 -0.00008 0.00019 -0.00003 0.00016 2.05741 R8 2.77470 0.00028 0.00019 0.00050 0.00069 2.77539 R9 2.06433 0.00000 -0.00003 0.00002 -0.00001 2.06432 R10 2.66143 -0.00019 0.00038 -0.00056 -0.00018 2.66125 R11 2.65605 -0.00005 0.00008 -0.00035 -0.00027 2.65579 R12 2.63211 -0.00010 0.00006 -0.00007 -0.00001 2.63209 R13 2.05812 0.00000 -0.00004 0.00002 -0.00001 2.05811 R14 2.64023 -0.00014 -0.00013 0.00004 -0.00009 2.64014 R15 2.05495 0.00002 0.00012 -0.00001 0.00011 2.05506 R16 2.63990 -0.00021 -0.00009 -0.00021 -0.00030 2.63961 R17 2.05501 0.00003 0.00007 0.00000 0.00008 2.05509 R18 2.63524 0.00003 0.00003 0.00015 0.00019 2.63543 R19 2.05495 0.00003 0.00013 -0.00002 0.00011 2.05506 R20 2.04551 -0.00024 0.00013 -0.00018 -0.00005 2.04546 R21 2.77796 -0.00004 -0.00031 0.00059 0.00028 2.77824 R22 2.06422 0.00002 -0.00003 0.00002 -0.00001 2.06420 R23 2.65365 0.00008 -0.00005 0.00005 0.00000 2.65366 R24 2.65816 -0.00018 0.00052 -0.00039 0.00012 2.65829 R25 2.63463 -0.00012 0.00023 -0.00003 0.00020 2.63482 R26 2.04847 -0.00037 -0.00039 -0.00046 -0.00085 2.04762 R27 2.64108 -0.00034 -0.00070 -0.00021 -0.00091 2.64017 R28 2.05480 0.00005 0.00021 -0.00007 0.00014 2.05494 R29 2.63961 -0.00005 0.00027 -0.00005 0.00022 2.63983 R30 2.05506 -0.00001 0.00004 -0.00001 0.00003 2.05509 R31 2.63366 -0.00016 -0.00010 -0.00014 -0.00025 2.63341 R32 2.05497 0.00002 0.00007 0.00000 0.00007 2.05504 R33 2.05812 -0.00002 -0.00009 0.00003 -0.00006 2.05806 A1 2.23180 -0.00028 0.00331 -0.00188 0.00142 2.23322 A2 2.01947 0.00010 -0.00102 0.00050 -0.00053 2.01894 A3 2.02699 0.00019 -0.00189 0.00146 -0.00043 2.02656 A4 1.98549 -0.00006 0.00044 0.00001 0.00044 1.98593 A5 2.14506 -0.00024 0.00040 0.00010 0.00049 2.14555 A6 2.15263 0.00029 -0.00084 -0.00008 -0.00093 2.15170 A7 2.24107 0.00091 0.00093 -0.00140 -0.00046 2.24061 A8 2.01526 -0.00056 0.00042 -0.00004 0.00040 2.01566 A9 2.02100 -0.00035 -0.00087 0.00144 0.00058 2.02158 A10 2.30503 0.00075 0.00066 -0.00282 -0.00217 2.30286 A11 2.00090 -0.00038 -0.00076 0.00135 0.00057 2.00148 A12 1.97652 -0.00038 0.00002 0.00135 0.00136 1.97789 A13 2.04142 -0.00060 -0.00064 0.00005 -0.00059 2.04083 A14 2.16775 0.00060 0.00110 -0.00079 0.00030 2.16805 A15 2.07104 0.00001 -0.00002 0.00074 0.00073 2.07176 A16 2.11083 0.00002 0.00000 -0.00050 -0.00050 2.11034 A17 2.08158 -0.00004 0.00001 0.00015 0.00017 2.08174 A18 2.09034 0.00002 0.00004 0.00039 0.00044 2.09078 A19 2.09236 0.00003 0.00008 0.00014 0.00021 2.09257 A20 2.09204 0.00000 -0.00014 0.00007 -0.00007 2.09197 A21 2.09846 -0.00003 0.00008 -0.00016 -0.00007 2.09839 A22 2.08723 -0.00003 -0.00002 0.00013 0.00011 2.08734 A23 2.09767 0.00000 0.00011 -0.00013 -0.00002 2.09765 A24 2.09828 0.00003 -0.00009 0.00000 -0.00009 2.09820 A25 2.10745 0.00005 0.00018 -0.00018 0.00000 2.10745 A26 2.09279 -0.00002 0.00005 0.00006 0.00011 2.09290 A27 2.08284 -0.00003 -0.00019 0.00015 -0.00005 2.08279 A28 2.09612 -0.00007 -0.00008 -0.00029 -0.00038 2.09574 A29 2.08865 0.00006 -0.00033 0.00009 -0.00026 2.08839 A30 2.09832 0.00001 0.00050 0.00021 0.00070 2.09902 A31 2.28690 -0.00018 0.00159 -0.00176 -0.00018 2.28672 A32 2.01009 0.00008 -0.00190 0.00087 -0.00104 2.00904 A33 1.98593 0.00010 0.00027 0.00080 0.00106 1.98699 A34 2.15246 0.00038 0.00133 0.00048 0.00180 2.15426 A35 2.05361 -0.00050 -0.00066 -0.00104 -0.00171 2.05191 A36 2.07334 0.00012 -0.00017 0.00071 0.00054 2.07388 A37 2.09754 -0.00019 0.00003 -0.00060 -0.00058 2.09696 A38 2.08840 0.00007 -0.00030 0.00032 -0.00001 2.08839 A39 2.09717 0.00012 0.00037 0.00029 0.00065 2.09782 A40 2.10458 0.00011 0.00014 0.00019 0.00033 2.10491 A41 2.08487 -0.00004 0.00009 -0.00009 -0.00001 2.08486 A42 2.09361 -0.00007 -0.00018 -0.00005 -0.00024 2.09337 A43 2.08814 0.00003 0.00010 0.00008 0.00019 2.08833 A44 2.09761 0.00000 0.00007 0.00006 0.00013 2.09774 A45 2.09741 -0.00003 -0.00017 -0.00013 -0.00030 2.09712 A46 2.09299 0.00000 -0.00007 0.00004 -0.00004 2.09295 A47 2.09805 -0.00001 -0.00003 -0.00008 -0.00011 2.09794 A48 2.09182 0.00001 0.00014 0.00008 0.00023 2.09204 A49 2.10840 -0.00007 0.00010 -0.00033 -0.00023 2.10817 A50 2.08271 0.00000 -0.00031 0.00018 -0.00013 2.08257 A51 2.09162 0.00007 0.00024 0.00020 0.00045 2.09207 D1 2.95602 -0.00028 0.00187 -0.01869 -0.01682 2.93920 D2 -0.18981 -0.00005 0.00197 -0.01159 -0.00962 -0.19943 D3 -0.07405 -0.00033 -0.00239 -0.01971 -0.02210 -0.09615 D4 3.06331 -0.00009 -0.00229 -0.01261 -0.01490 3.04842 D5 0.10241 -0.00017 -0.00787 -0.00410 -0.01197 0.09044 D6 -3.01251 -0.00004 -0.00473 0.00007 -0.00466 -3.01717 D7 3.13206 -0.00013 -0.00356 -0.00313 -0.00668 3.12538 D8 0.01715 0.00000 -0.00042 0.00105 0.00063 0.01777 D9 2.86960 -0.00011 0.00231 -0.01804 -0.01573 2.85386 D10 -0.14990 -0.00011 -0.00315 -0.01811 -0.02125 -0.17115 D11 -0.26774 -0.00034 0.00220 -0.02517 -0.02297 -0.29071 D12 2.99595 -0.00034 -0.00325 -0.02524 -0.02849 2.96746 D13 0.08932 0.00006 -0.00781 -0.00308 -0.01089 0.07843 D14 -3.00785 0.00018 -0.00473 0.00044 -0.00428 -3.01213 D15 3.10847 0.00004 -0.00227 -0.00309 -0.00536 3.10311 D16 0.01131 0.00017 0.00081 0.00043 0.00124 0.01255 D17 -2.52530 0.00018 0.00308 0.01493 0.01801 -2.50729 D18 0.70057 0.00018 -0.00328 0.01486 0.01159 0.71216 D19 0.57234 0.00006 0.00002 0.01144 0.01146 0.58380 D20 -2.48497 0.00006 -0.00634 0.01138 0.00504 -2.47994 D21 -3.12202 -0.00001 -0.00279 0.00049 -0.00234 -3.12436 D22 0.05118 -0.00008 -0.00549 -0.00097 -0.00649 0.04469 D23 -0.05985 0.00002 0.00321 0.00048 0.00370 -0.05616 D24 3.11334 -0.00005 0.00051 -0.00098 -0.00045 3.11289 D25 3.09767 -0.00003 0.00351 -0.00021 0.00327 3.10094 D26 -0.05887 0.00003 0.00861 0.00019 0.00878 -0.05009 D27 0.04169 0.00000 -0.00295 -0.00025 -0.00320 0.03849 D28 -3.11485 0.00006 0.00215 0.00016 0.00230 -3.11255 D29 0.04637 -0.00006 -0.00318 -0.00126 -0.00444 0.04193 D30 -3.12250 0.00001 -0.00215 0.00082 -0.00132 -3.12382 D31 -3.12698 0.00000 -0.00047 0.00020 -0.00028 -3.12726 D32 -0.01267 0.00007 0.00056 0.00228 0.00284 -0.00983 D33 -0.01406 0.00009 0.00282 0.00178 0.00461 -0.00945 D34 3.13149 -0.00001 0.00089 -0.00015 0.00074 3.13223 D35 -3.12827 0.00002 0.00179 -0.00031 0.00148 -3.12680 D36 0.01728 -0.00008 -0.00014 -0.00225 -0.00239 0.01489 D37 -0.00361 -0.00008 -0.00262 -0.00158 -0.00420 -0.00780 D38 3.12209 -0.00001 0.00064 0.00027 0.00091 3.12299 D39 3.13403 0.00002 -0.00069 0.00035 -0.00033 3.13370 D40 -0.02346 0.00008 0.00257 0.00220 0.00477 -0.01869 D41 -0.01067 0.00003 0.00271 0.00083 0.00353 -0.00714 D42 -3.13723 -0.00003 -0.00240 0.00042 -0.00200 -3.13923 D43 -3.13645 -0.00003 -0.00053 -0.00101 -0.00154 -3.13800 D44 0.02017 -0.00009 -0.00565 -0.00142 -0.00708 0.01310 D45 0.78461 -0.00026 -0.00624 0.00742 0.00119 0.78580 D46 -2.45154 -0.00014 0.00027 0.00922 0.00948 -2.44205 D47 -2.38337 -0.00038 -0.00936 0.00329 -0.00607 -2.38943 D48 0.66367 -0.00026 -0.00286 0.00509 0.00222 0.66589 D49 3.08822 0.00000 0.00436 -0.00017 0.00415 3.09237 D50 -0.06678 0.00005 0.01040 0.00026 0.01063 -0.05615 D51 0.04220 -0.00009 -0.00223 -0.00190 -0.00413 0.03807 D52 -3.11280 -0.00005 0.00381 -0.00146 0.00235 -3.11045 D53 -3.11179 -0.00006 -0.00347 -0.00020 -0.00372 -3.11551 D54 0.06262 -0.00013 -0.00496 -0.00211 -0.00712 0.05550 D55 -0.06033 0.00008 0.00274 0.00151 0.00425 -0.05608 D56 3.11407 0.00000 0.00124 -0.00041 0.00085 3.11493 D57 -0.01191 0.00010 0.00223 0.00225 0.00447 -0.00744 D58 -3.13678 -0.00003 -0.00168 -0.00064 -0.00232 -3.13909 D59 -3.14003 0.00006 -0.00383 0.00181 -0.00204 3.14112 D60 0.01829 -0.00007 -0.00773 -0.00108 -0.00882 0.00946 D61 -0.00147 -0.00009 -0.00265 -0.00214 -0.00479 -0.00625 D62 3.13405 -0.00001 -0.00062 -0.00014 -0.00075 3.13330 D63 3.12332 0.00004 0.00127 0.00077 0.00203 3.12535 D64 -0.02435 0.00012 0.00331 0.00277 0.00607 -0.01828 D65 -0.01627 0.00008 0.00311 0.00173 0.00485 -0.01142 D66 -3.13016 0.00001 0.00136 0.00004 0.00140 -3.12877 D67 3.13140 0.00000 0.00108 -0.00028 0.00081 3.13221 D68 0.01751 -0.00007 -0.00068 -0.00196 -0.00264 0.01486 D69 0.04771 -0.00007 -0.00320 -0.00146 -0.00466 0.04305 D70 -3.12686 0.00000 -0.00171 0.00047 -0.00126 -3.12812 D71 -3.12148 0.00000 -0.00145 0.00022 -0.00123 -3.12271 D72 -0.01287 0.00007 0.00004 0.00215 0.00218 -0.01069 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.127999 0.001800 NO RMS Displacement 0.035709 0.001200 NO Predicted change in Energy=-2.487976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270702 0.312704 0.348028 2 6 0 -0.435105 0.004595 1.790658 3 6 0 0.840497 -0.285540 2.489504 4 6 0 1.085336 -0.300803 3.823829 5 6 0 0.202930 -0.132860 4.985790 6 6 0 0.732540 0.554810 6.094780 7 6 0 -0.024957 0.743282 7.248334 8 6 0 -1.310578 0.203033 7.333168 9 6 0 -1.830376 -0.513653 6.252764 10 6 0 -1.084207 -0.687861 5.087507 11 1 0 -1.495539 -1.242801 4.254165 12 1 0 -2.823710 -0.951193 6.319746 13 1 0 -1.902808 0.339878 8.234947 14 1 0 0.395173 1.291286 8.088462 15 1 0 1.739607 0.965257 6.035636 16 1 0 2.137458 -0.418413 4.093130 17 1 0 1.710878 -0.403461 1.846169 18 8 0 -1.538202 -0.011046 2.354620 19 6 0 -1.235294 0.405279 -0.599938 20 6 0 -2.700193 0.336903 -0.495844 21 6 0 -3.438221 1.013405 0.488833 22 6 0 -4.830959 0.947681 0.488721 23 6 0 -5.508508 0.218568 -0.491720 24 6 0 -4.783325 -0.444146 -1.484871 25 6 0 -3.392207 -0.363528 -1.500498 26 1 0 -2.828347 -0.870137 -2.282481 27 1 0 -5.302022 -1.004381 -2.259275 28 1 0 -6.594665 0.165462 -0.480949 29 1 0 -5.391343 1.477826 1.255154 30 1 0 -2.919486 1.581178 1.252137 31 1 0 -0.870279 0.523313 -1.622687 32 1 0 0.756546 0.382595 -0.005262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484299 0.000000 3 C 2.485675 1.483147 0.000000 4 C 3.781061 2.557106 1.356688 0.000000 5 C 4.683129 3.261112 2.580940 1.468672 0.000000 6 C 5.838688 4.493506 3.703493 2.452296 1.408274 7 C 6.918093 5.522690 4.945094 3.748346 2.436937 8 C 7.062971 5.614735 5.322304 4.278986 2.813133 9 C 6.162902 4.703801 4.620360 3.800843 2.425811 10 C 4.911781 3.430750 3.258216 2.540397 1.405381 11 H 4.379239 2.957936 3.080170 2.780911 2.156860 12 H 6.616396 5.208800 5.342309 4.683294 3.407295 13 H 8.054068 6.617811 6.397420 5.366324 3.900594 14 H 7.830411 6.481302 5.833784 4.604147 3.419316 15 H 6.067624 4.865396 3.866257 2.631173 2.160882 16 H 4.512157 3.478275 2.066732 1.092390 2.149600 17 H 2.585340 2.185140 1.088737 2.076772 3.493473 18 O 2.395367 1.238999 2.398281 3.020842 3.157442 19 C 1.355598 2.552606 3.785603 5.045155 5.792965 20 C 2.571989 3.235606 4.672925 5.778968 6.220701 21 C 3.247150 3.425077 4.898711 5.771647 5.898689 22 C 4.606401 4.680596 6.139168 6.905375 6.836025 23 C 5.305530 5.567266 7.032189 7.897625 7.921310 24 C 4.929107 5.462368 6.888264 7.914797 8.174906 25 C 3.690274 4.439783 5.817386 6.957067 7.419579 26 H 3.854897 4.804500 6.047645 7.275168 7.909487 27 H 5.817810 6.411464 7.797318 8.848588 9.140843 28 H 6.379763 6.567058 8.019266 8.816514 8.728203 29 H 5.329291 5.198217 6.593096 7.190896 6.914322 30 H 3.072864 2.991281 4.376435 5.118012 5.160192 31 H 2.070643 3.479852 4.526710 5.845351 6.727132 32 H 1.088548 2.188206 2.584049 3.903469 5.048048 6 7 8 9 10 6 C 0.000000 7 C 1.392843 0.000000 8 C 2.414888 1.397100 0.000000 9 C 2.781207 2.414660 1.396819 0.000000 10 C 2.420620 2.799884 2.426505 1.394610 0.000000 11 H 3.403470 3.882291 3.406597 2.153641 1.082410 12 H 3.868536 3.400962 2.156115 1.087492 2.147935 13 H 3.401701 2.159274 1.087505 2.159355 3.410679 14 H 2.151972 1.087490 2.159711 3.403037 3.887328 15 H 1.089104 2.152579 3.401206 3.870284 3.406710 16 H 2.632025 3.997610 4.772106 4.518494 3.382383 17 H 4.463869 5.788915 6.293187 5.654264 4.289483 18 O 4.411946 5.177582 4.988345 3.941257 2.851818 19 C 6.979540 7.948240 7.936041 6.939602 5.793515 20 C 7.434210 8.203312 7.952508 6.857386 5.902149 21 C 7.002300 7.577215 7.213078 6.175756 5.439071 22 C 7.907893 8.296493 7.732661 6.660569 6.153209 23 C 9.079963 9.500162 8.879850 7.717050 7.178010 24 C 9.427290 10.016032 9.499296 8.282253 7.545795 25 C 8.691671 9.439569 9.093285 7.910431 6.988123 26 H 9.213517 10.064718 9.793673 8.600780 7.575749 27 H 10.422920 11.013462 10.459657 9.205864 8.477343 28 H 9.852905 10.160548 9.433102 8.276625 7.880419 29 H 7.859764 8.078110 7.431016 6.451556 6.158616 30 H 6.151579 6.710793 6.439473 5.529986 4.819425 31 H 7.882215 8.913919 8.972390 8.001238 6.821980 32 H 6.102520 7.304484 7.626126 6.830689 5.520013 11 12 13 14 15 11 H 0.000000 12 H 2.472993 0.000000 13 H 4.303181 2.486548 0.000000 14 H 4.969731 4.303287 2.491455 0.000000 15 H 4.302944 4.957556 4.300610 2.475458 0.000000 16 H 3.728835 5.463959 5.835529 4.682019 2.417883 17 H 4.096834 6.393386 7.377518 6.600718 4.407477 18 O 2.264357 4.273012 5.902062 6.189584 5.024647 19 C 5.132856 7.228077 8.860307 8.884353 7.293452 20 C 5.148713 6.937342 8.767129 9.175100 7.922555 21 C 4.800230 6.183592 7.925491 8.516248 7.588098 22 C 5.486512 6.452567 8.303464 9.229658 8.598890 23 C 6.384587 7.414347 9.443013 10.470133 9.782591 24 C 6.662125 8.062829 10.167936 11.021672 10.054505 25 C 6.122632 7.862872 9.873803 10.441782 9.213821 26 H 6.681541 8.602609 10.627184 11.073359 9.665709 27 H 7.547917 8.929974 11.112622 12.033444 11.057556 28 H 7.099690 7.855983 9.900040 11.115760 10.609695 29 H 5.619001 6.175999 7.885577 8.956152 8.600359 30 H 4.360580 5.665928 7.164782 7.603049 6.705846 31 H 6.168265 8.310974 9.913259 9.823317 8.102884 32 H 5.084931 7.389380 8.658812 8.152587 6.148036 16 17 18 19 20 16 H 0.000000 17 H 2.287145 0.000000 18 O 4.086421 3.311953 0.000000 19 C 5.837706 3.913749 2.999081 0.000000 20 C 6.710593 5.048833 3.097812 1.470183 0.000000 21 C 6.791852 5.510272 2.853197 2.531427 1.404254 22 C 7.963467 6.816442 3.904227 3.795811 2.425403 23 C 8.937975 7.613947 4.890573 4.278660 2.810810 24 C 8.888869 7.298777 5.045799 3.754084 2.434676 25 C 7.865677 6.102725 4.292262 2.460558 1.406704 26 H 8.093929 6.153706 4.889296 2.644892 2.159963 27 H 9.800116 8.148407 6.036645 4.612897 3.417345 28 H 9.874871 8.644142 5.799950 5.366053 3.898272 29 H 8.266358 7.370895 4.274606 4.675945 3.407343 30 H 6.135331 5.072666 2.378779 2.765758 2.156791 31 H 6.527165 4.422017 4.068246 1.092330 2.157107 32 H 4.398335 2.226304 3.315096 2.078842 3.491676 21 22 23 24 25 21 C 0.000000 22 C 1.394288 0.000000 23 C 2.424735 1.397119 0.000000 24 C 2.798083 2.415474 1.396936 0.000000 25 C 2.419814 2.783212 2.415616 1.393540 0.000000 26 H 3.405856 3.872270 3.402259 2.153970 1.089076 27 H 3.885526 3.403517 2.159280 1.087480 2.152633 28 H 3.409197 2.159348 1.087507 2.158803 3.402212 29 H 2.148865 1.087430 2.156623 3.401675 3.870497 30 H 1.083551 2.153567 3.405991 3.881628 3.403284 31 H 3.360511 4.508339 4.783840 4.033224 2.676105 32 H 4.270611 5.637690 6.286052 5.793351 4.472648 26 27 28 29 30 26 H 0.000000 27 H 2.477423 0.000000 28 H 4.301526 2.490361 0.000000 29 H 4.959509 4.303549 2.486832 0.000000 30 H 4.302414 4.969064 4.302880 2.474019 0.000000 31 H 2.492201 4.730692 5.848095 5.443628 3.685504 32 H 4.427926 6.611394 7.369785 6.370614 4.065816 31 32 31 H 0.000000 32 H 2.298352 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216730 2.192072 -0.290828 2 6 0 0.018871 1.382035 0.044010 3 6 0 -1.200908 2.190081 0.286757 4 6 0 -2.493375 1.778234 0.309408 5 6 0 -3.101295 0.446041 0.196750 6 6 0 -4.322893 0.359115 -0.498505 7 6 0 -4.982040 -0.860009 -0.637333 8 6 0 -4.456178 -2.007984 -0.039412 9 6 0 -3.264674 -1.924548 0.684783 10 6 0 -2.589741 -0.710547 0.809704 11 1 0 -1.665827 -0.655255 1.370897 12 1 0 -2.859810 -2.811288 1.166880 13 1 0 -4.971523 -2.960598 -0.137457 14 1 0 -5.916146 -0.910427 -1.191894 15 1 0 -4.741377 1.255499 -0.954041 16 1 0 -3.227473 2.583761 0.383857 17 1 0 -1.044369 3.265208 0.357086 18 8 0 0.040767 0.145343 0.116346 19 6 0 2.508041 1.784348 -0.353452 20 6 0 3.105519 0.447825 -0.218670 21 6 0 2.590484 -0.696897 -0.848179 22 6 0 3.245922 -1.920900 -0.720677 23 6 0 4.423431 -2.022949 0.024306 24 6 0 4.952111 -0.886183 0.640496 25 6 0 4.311452 0.343124 0.497973 26 1 0 4.731216 1.231208 0.968283 27 1 0 5.874554 -0.952993 1.212553 28 1 0 4.924993 -2.982542 0.125738 29 1 0 2.838446 -2.799675 -1.214865 30 1 0 1.677882 -0.625171 -1.427918 31 1 0 3.239357 2.582107 -0.501578 32 1 0 1.045198 3.260271 -0.411102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8783074 0.1931515 0.1647696 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1114.8245680592 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.68D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000497 -0.000171 -0.000190 Ang= 0.06 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) = -726.733171548 A.U. after 13 cycles NFock= 13 Conv=0.46D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1576379670 words. Actual scratch disk usage= 1563836694 words. GetIJB would need an additional 58569774 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1176888429D+00 E2= -0.3125298888D+00 alpha-beta T2 = 0.6137812658D+00 E2= -0.1698577863D+01 beta-beta T2 = 0.1176888429D+00 E2= -0.3125298888D+00 ANorm= 0.1359837840D+01 E2 = -0.2323637641D+01 EUMP2 = -0.72905680918892D+03 IDoAtm=11111111111111111111111111111111 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=3.45D-03 Max=9.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.87D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=1.85D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.25D-04 Max=9.16D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.21D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.33D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.32D-05 Max=5.44D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.71D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.72D-06 Max=4.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.86D-07 Max=2.27D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.27D-07 Max=6.85D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.31D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.47D-08 Max=2.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.68D-09 Max=1.92D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.07D-09 Max=3.27D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.84D-10 Max=1.96D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.02D-10 Max=7.57D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.00D-11 Max=2.49D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.32D-11 Max=5.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000179105 0.000633328 -0.000128193 2 6 -0.000205087 -0.000200298 0.000152977 3 6 -0.000211637 -0.000220629 -0.000174237 4 6 0.000146912 0.000240892 0.000161404 5 6 -0.000144450 -0.000044163 0.000132126 6 6 -0.000060994 0.000029884 -0.000107703 7 6 0.000139139 -0.000209480 0.000008554 8 6 -0.000142611 0.000134465 -0.000142325 9 6 0.000129844 0.000030059 0.000168582 10 6 -0.000012209 -0.000230383 0.000000899 11 1 0.000064807 0.000115464 0.000263096 12 1 0.000003339 0.000014890 -0.000007956 13 1 0.000050222 -0.000066957 0.000046252 14 1 -0.000059945 0.000088779 -0.000038521 15 1 0.000019843 -0.000056950 0.000019038 16 1 -0.000014570 0.000105229 0.000051090 17 1 -0.000188288 -0.000221722 -0.000065166 18 8 0.000362760 0.000118092 -0.000504496 19 6 -0.000078615 -0.000312828 0.000043736 20 6 -0.000036275 0.000231363 0.000010125 21 6 -0.000067794 0.000056717 0.000331130 22 6 0.000121963 0.000034003 -0.000251687 23 6 -0.000005301 -0.000248473 0.000121666 24 6 0.000047057 0.000223623 -0.000068929 25 6 0.000094338 -0.000005403 0.000020399 26 1 -0.000008035 0.000087557 -0.000057974 27 1 0.000007639 -0.000077659 0.000061088 28 1 0.000010756 0.000074098 -0.000055757 29 1 0.000016065 0.000009950 0.000014286 30 1 -0.000079647 -0.000178181 -0.000029664 31 1 -0.000101998 -0.000332917 -0.000079664 32 1 0.000023667 0.000177651 0.000105827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633328 RMS 0.000158746 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 0.001198772 RMS 0.000224423 Search for a local minimum. Step number 15 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 12 13 14 15 DE= -4.05D-05 DEPred=-2.49D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 1.4462D+00 2.1394D-01 Trust test= 1.63D+00 RLast= 7.13D-02 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00101 0.00683 0.02415 0.02456 0.02465 Eigenvalues --- 0.02472 0.02518 0.02543 0.02583 0.02652 Eigenvalues --- 0.02682 0.02701 0.02719 0.02739 0.02771 Eigenvalues --- 0.02779 0.02782 0.02788 0.02802 0.02829 Eigenvalues --- 0.02852 0.02876 0.02917 0.02973 0.03008 Eigenvalues --- 0.03036 0.03070 0.03238 0.04195 0.15425 Eigenvalues --- 0.15982 0.15988 0.15993 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16003 0.16013 0.16034 Eigenvalues --- 0.16071 0.16339 0.16815 0.20626 0.21990 Eigenvalues --- 0.22002 0.22008 0.22201 0.22233 0.23237 Eigenvalues --- 0.23506 0.24099 0.24636 0.24890 0.26419 Eigenvalues --- 0.32033 0.32353 0.32903 0.32953 0.33061 Eigenvalues --- 0.33236 0.33415 0.33593 0.34008 0.34071 Eigenvalues --- 0.34210 0.34421 0.35200 0.41614 0.43746 Eigenvalues --- 0.47460 0.48519 0.48949 0.50030 0.50195 Eigenvalues --- 0.50625 0.51353 0.51586 0.52775 0.54355 Eigenvalues --- 0.55062 0.55325 0.56239 0.56802 0.57580 Eigenvalues --- 0.58847 0.60896 0.64388 0.96170 1.12716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.50704525D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71736 -0.28356 -0.80978 0.21399 0.16200 Iteration 1 RMS(Cart)= 0.08727859 RMS(Int)= 0.00137847 Iteration 2 RMS(Cart)= 0.00589414 RMS(Int)= 0.00001925 Iteration 3 RMS(Cart)= 0.00001169 RMS(Int)= 0.00001897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80492 0.00006 -0.00298 0.00024 -0.00274 2.80218 R2 2.56171 -0.00001 0.00033 -0.00052 -0.00018 2.56153 R3 2.05706 0.00000 0.00008 0.00011 0.00020 2.05726 R4 2.80274 -0.00004 -0.00070 -0.00014 -0.00084 2.80190 R5 2.34137 -0.00055 0.00100 -0.00047 0.00052 2.34189 R6 2.56377 0.00057 -0.00066 -0.00020 -0.00087 2.56290 R7 2.05741 -0.00009 0.00024 -0.00006 0.00018 2.05760 R8 2.77539 0.00026 0.00097 0.00082 0.00179 2.77718 R9 2.06432 -0.00001 -0.00004 -0.00004 -0.00008 2.06424 R10 2.66125 -0.00009 0.00014 -0.00057 -0.00043 2.66082 R11 2.65579 0.00002 -0.00026 -0.00047 -0.00072 2.65507 R12 2.63209 -0.00010 0.00007 -0.00009 -0.00003 2.63206 R13 2.05811 0.00000 -0.00006 -0.00003 -0.00009 2.05802 R14 2.64014 -0.00008 -0.00018 0.00012 -0.00007 2.64007 R15 2.05506 -0.00001 0.00021 -0.00006 0.00015 2.05521 R16 2.63961 -0.00014 -0.00036 -0.00027 -0.00064 2.63897 R17 2.05509 0.00000 0.00014 -0.00006 0.00008 2.05517 R18 2.63543 0.00006 0.00022 0.00035 0.00057 2.63600 R19 2.05506 -0.00001 0.00022 -0.00008 0.00014 2.05520 R20 2.04546 -0.00029 0.00012 -0.00031 -0.00018 2.04527 R21 2.77824 -0.00010 0.00018 0.00062 0.00080 2.77905 R22 2.06420 0.00000 -0.00003 -0.00005 -0.00007 2.06413 R23 2.65366 0.00007 -0.00024 0.00005 -0.00018 2.65348 R24 2.65829 -0.00010 0.00041 -0.00031 0.00010 2.65838 R25 2.63482 -0.00010 0.00041 0.00006 0.00048 2.63530 R26 2.04762 -0.00015 -0.00085 -0.00050 -0.00135 2.04626 R27 2.64017 -0.00001 -0.00143 -0.00011 -0.00154 2.63863 R28 2.05494 0.00001 0.00037 -0.00012 0.00024 2.05519 R29 2.63983 -0.00009 0.00046 -0.00006 0.00038 2.64021 R30 2.05509 -0.00001 0.00006 -0.00005 0.00001 2.05510 R31 2.63341 -0.00010 -0.00023 -0.00019 -0.00042 2.63298 R32 2.05504 -0.00001 0.00013 -0.00003 0.00010 2.05514 R33 2.05806 0.00000 -0.00017 0.00001 -0.00015 2.05790 A1 2.23322 -0.00017 0.00340 -0.00190 0.00149 2.23471 A2 2.01894 0.00001 -0.00098 0.00005 -0.00095 2.01799 A3 2.02656 0.00015 -0.00170 0.00171 -0.00001 2.02655 A4 1.98593 -0.00032 0.00078 -0.00072 0.00005 1.98597 A5 2.14555 -0.00019 0.00057 0.00071 0.00128 2.14683 A6 2.15170 0.00051 -0.00136 0.00002 -0.00134 2.15037 A7 2.24061 0.00117 0.00008 -0.00157 -0.00150 2.23911 A8 2.01566 -0.00073 0.00092 -0.00053 0.00038 2.01604 A9 2.02158 -0.00046 -0.00025 0.00188 0.00162 2.02319 A10 2.30286 0.00120 -0.00180 -0.00326 -0.00510 2.29776 A11 2.00148 -0.00055 0.00005 0.00183 0.00184 2.00331 A12 1.97789 -0.00065 0.00143 0.00123 0.00262 1.98051 A13 2.04083 -0.00060 -0.00068 -0.00002 -0.00074 2.04008 A14 2.16805 0.00069 0.00072 -0.00086 -0.00018 2.16787 A15 2.07176 -0.00010 0.00069 0.00085 0.00152 2.07328 A16 2.11034 0.00011 -0.00053 -0.00048 -0.00101 2.10933 A17 2.08174 -0.00006 0.00017 0.00016 0.00032 2.08206 A18 2.09078 -0.00005 0.00049 0.00037 0.00084 2.09162 A19 2.09257 0.00000 0.00026 0.00008 0.00033 2.09290 A20 2.09197 0.00002 -0.00021 0.00019 -0.00003 2.09194 A21 2.09839 -0.00002 0.00002 -0.00020 -0.00018 2.09821 A22 2.08734 -0.00005 0.00012 0.00012 0.00022 2.08756 A23 2.09765 0.00000 0.00007 -0.00021 -0.00015 2.09750 A24 2.09820 0.00005 -0.00018 0.00009 -0.00010 2.09810 A25 2.10745 0.00007 0.00008 -0.00011 -0.00005 2.10740 A26 2.09290 -0.00003 0.00019 0.00007 0.00023 2.09313 A27 2.08279 -0.00004 -0.00018 0.00007 -0.00014 2.08265 A28 2.09574 -0.00003 -0.00037 -0.00044 -0.00082 2.09492 A29 2.08839 0.00008 -0.00054 0.00007 -0.00052 2.08786 A30 2.09902 -0.00005 0.00106 0.00037 0.00138 2.10040 A31 2.28672 0.00016 -0.00012 -0.00089 -0.00106 2.28567 A32 2.00904 0.00004 -0.00190 0.00105 -0.00090 2.00815 A33 1.98699 -0.00021 0.00183 -0.00032 0.00146 1.98845 A34 2.15426 0.00036 0.00164 0.00130 0.00288 2.15714 A35 2.05191 -0.00042 -0.00120 -0.00205 -0.00332 2.04859 A36 2.07388 0.00006 0.00053 0.00082 0.00133 2.07521 A37 2.09696 -0.00014 -0.00045 -0.00096 -0.00143 2.09553 A38 2.08839 0.00008 -0.00052 0.00054 -0.00004 2.08835 A39 2.09782 0.00005 0.00113 0.00042 0.00148 2.09930 A40 2.10491 0.00009 0.00026 0.00048 0.00072 2.10563 A41 2.08486 -0.00007 0.00019 -0.00040 -0.00025 2.08460 A42 2.09337 -0.00002 -0.00033 -0.00005 -0.00042 2.09295 A43 2.08833 -0.00002 0.00032 0.00000 0.00030 2.08863 A44 2.09774 0.00001 0.00016 0.00012 0.00026 2.09800 A45 2.09712 0.00001 -0.00046 -0.00011 -0.00058 2.09653 A46 2.09295 0.00000 -0.00005 -0.00008 -0.00016 2.09280 A47 2.09794 0.00000 -0.00013 -0.00001 -0.00014 2.09780 A48 2.09204 0.00000 0.00027 0.00015 0.00042 2.09246 A49 2.10817 0.00001 -0.00032 -0.00020 -0.00053 2.10764 A50 2.08257 0.00000 -0.00033 0.00016 -0.00018 2.08239 A51 2.09207 -0.00001 0.00075 0.00012 0.00086 2.09292 D1 2.93920 -0.00018 -0.01695 -0.02794 -0.04489 2.89430 D2 -0.19943 -0.00025 -0.01121 -0.03025 -0.04145 -0.24088 D3 -0.09615 -0.00014 -0.02489 -0.02649 -0.05138 -0.14753 D4 3.04842 -0.00021 -0.01915 -0.02879 -0.04794 3.00048 D5 0.09044 0.00002 -0.01743 -0.00199 -0.01940 0.07103 D6 -3.01717 0.00008 -0.00797 0.00422 -0.00377 -3.02094 D7 3.12538 -0.00003 -0.00941 -0.00354 -0.01293 3.11245 D8 0.01777 0.00003 0.00004 0.00266 0.00270 0.02047 D9 2.85386 -0.00033 -0.01853 -0.04144 -0.05997 2.79389 D10 -0.17115 -0.00022 -0.02649 -0.03918 -0.06567 -0.23683 D11 -0.29071 -0.00025 -0.02430 -0.03912 -0.06341 -0.35413 D12 2.96746 -0.00014 -0.03226 -0.03686 -0.06912 2.89834 D13 0.07843 0.00017 -0.01500 -0.00539 -0.02039 0.05803 D14 -3.01213 0.00025 -0.00525 -0.00034 -0.00559 -3.01772 D15 3.10311 0.00004 -0.00695 -0.00780 -0.01474 3.08837 D16 0.01255 0.00012 0.00281 -0.00275 0.00006 0.01261 D17 -2.50729 0.00013 0.02720 0.02272 0.04992 -2.45737 D18 0.71216 0.00023 0.01699 0.02318 0.04018 0.75233 D19 0.58380 0.00006 0.01752 0.01774 0.03526 0.61906 D20 -2.47994 0.00015 0.00731 0.01820 0.02551 -2.45443 D21 -3.12436 0.00001 -0.00442 0.00086 -0.00357 -3.12793 D22 0.04469 0.00000 -0.00977 -0.00094 -0.01072 0.03397 D23 -0.05616 -0.00004 0.00520 0.00035 0.00555 -0.05060 D24 3.11289 -0.00005 -0.00015 -0.00145 -0.00159 3.11130 D25 3.10094 -0.00008 0.00565 -0.00067 0.00498 3.10592 D26 -0.05009 -0.00006 0.01541 -0.00010 0.01530 -0.03479 D27 0.03849 0.00004 -0.00468 -0.00017 -0.00485 0.03364 D28 -3.11255 0.00006 0.00509 0.00041 0.00548 -3.10707 D29 0.04193 0.00000 -0.00605 -0.00150 -0.00755 0.03438 D30 -3.12382 0.00005 -0.00299 0.00188 -0.00110 -3.12492 D31 -3.12726 0.00001 -0.00068 0.00030 -0.00038 -3.12764 D32 -0.00983 0.00006 0.00239 0.00368 0.00607 -0.00376 D33 -0.00945 0.00005 0.00626 0.00243 0.00869 -0.00076 D34 3.13223 -0.00002 0.00139 -0.00088 0.00051 3.13274 D35 -3.12680 -0.00001 0.00319 -0.00097 0.00222 -3.12458 D36 0.01489 -0.00008 -0.00168 -0.00428 -0.00597 0.00892 D37 -0.00780 -0.00004 -0.00585 -0.00228 -0.00813 -0.01593 D38 3.12299 -0.00004 0.00095 -0.00017 0.00077 3.12377 D39 3.13370 0.00003 -0.00098 0.00103 0.00006 3.13376 D40 -0.01869 0.00003 0.00582 0.00314 0.00896 -0.00973 D41 -0.00714 0.00000 0.00511 0.00116 0.00626 -0.00087 D42 -3.13923 -0.00002 -0.00469 0.00058 -0.00413 3.13983 D43 -3.13800 -0.00001 -0.00165 -0.00094 -0.00259 -3.14058 D44 0.01310 -0.00003 -0.01145 -0.00151 -0.01298 0.00012 D45 0.78580 -0.00020 0.00520 0.00962 0.01484 0.80064 D46 -2.44205 -0.00020 0.01742 0.01065 0.02808 -2.41397 D47 -2.38943 -0.00026 -0.00419 0.00351 -0.00069 -2.39013 D48 0.66589 -0.00026 0.00803 0.00453 0.01255 0.67845 D49 3.09237 -0.00005 0.00716 -0.00097 0.00622 3.09859 D50 -0.05615 -0.00007 0.01831 -0.00016 0.01815 -0.03800 D51 0.03807 -0.00003 -0.00513 -0.00187 -0.00700 0.03106 D52 -3.11045 -0.00005 0.00602 -0.00106 0.00493 -3.10552 D53 -3.11551 -0.00001 -0.00601 0.00012 -0.00589 -3.12140 D54 0.05550 -0.00005 -0.00965 -0.00285 -0.01249 0.04301 D55 -0.05608 0.00001 0.00568 0.00112 0.00681 -0.04927 D56 3.11493 -0.00003 0.00204 -0.00184 0.00020 3.11513 D57 -0.00744 0.00005 0.00542 0.00311 0.00852 0.00108 D58 -3.13909 0.00001 -0.00342 -0.00040 -0.00382 3.14027 D59 3.14112 0.00007 -0.00576 0.00229 -0.00348 3.13763 D60 0.00946 0.00003 -0.01460 -0.00121 -0.01582 -0.00636 D61 -0.00625 -0.00005 -0.00608 -0.00352 -0.00960 -0.01585 D62 3.13330 0.00001 -0.00127 0.00045 -0.00081 3.13249 D63 3.12535 -0.00001 0.00281 0.00000 0.00280 3.12815 D64 -0.01828 0.00005 0.00762 0.00397 0.01159 -0.00669 D65 -0.01142 0.00004 0.00653 0.00275 0.00929 -0.00213 D66 -3.12877 -0.00001 0.00242 -0.00006 0.00237 -3.12639 D67 3.13221 -0.00003 0.00173 -0.00122 0.00050 3.13271 D68 0.01486 -0.00007 -0.00239 -0.00403 -0.00641 0.00846 D69 0.04305 -0.00002 -0.00645 -0.00160 -0.00804 0.03501 D70 -3.12812 0.00003 -0.00281 0.00138 -0.00141 -3.12953 D71 -3.12271 0.00002 -0.00236 0.00119 -0.00116 -3.12386 D72 -0.01069 0.00007 0.00129 0.00418 0.00547 -0.00522 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.318164 0.001800 NO RMS Displacement 0.089293 0.001200 NO Predicted change in Energy=-5.273595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287100 0.377624 0.387030 2 6 0 -0.461536 -0.008749 1.807991 3 6 0 0.804792 -0.370321 2.489226 4 6 0 1.062314 -0.406833 3.820281 5 6 0 0.200805 -0.176760 4.988462 6 6 0 0.768188 0.523897 6.070010 7 6 0 0.030972 0.773438 7.225091 8 6 0 -1.275230 0.290382 7.335907 9 6 0 -1.832354 -0.439899 6.284021 10 6 0 -1.106171 -0.676155 5.116705 11 1 0 -1.543737 -1.244383 4.306117 12 1 0 -2.842770 -0.832595 6.371468 13 1 0 -1.851838 0.475660 8.239210 14 1 0 0.480220 1.329719 8.044564 15 1 0 1.790817 0.889822 5.990191 16 1 0 2.108080 -0.586779 4.079543 17 1 0 1.659009 -0.535179 1.834480 18 8 0 -1.565683 -0.033388 2.370182 19 6 0 -1.241189 0.503069 -0.567623 20 6 0 -2.704715 0.381799 -0.489686 21 6 0 -3.481493 0.980314 0.515332 22 6 0 -4.870583 0.859865 0.489535 23 6 0 -5.504212 0.145592 -0.529284 24 6 0 -4.740250 -0.438108 -1.543013 25 6 0 -3.353572 -0.302603 -1.533497 26 1 0 -2.758879 -0.747948 -2.329688 27 1 0 -5.225889 -0.984283 -2.348355 28 1 0 -6.587395 0.049022 -0.537794 29 1 0 -5.462237 1.326473 1.273759 30 1 0 -2.996445 1.538698 1.306198 31 1 0 -0.864824 0.685216 -1.576717 32 1 0 0.742832 0.490627 0.052912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482850 0.000000 3 C 2.484125 1.482700 0.000000 4 C 3.771407 2.555367 1.356230 0.000000 5 C 4.660319 3.253047 2.578458 1.469618 0.000000 6 C 5.781980 4.467744 3.690933 2.452356 1.408046 7 C 6.856889 5.495394 4.933092 3.748257 2.436028 8 C 7.019324 5.595483 5.315387 4.279001 2.812010 9 C 6.150663 4.701050 4.621671 3.801343 2.425170 10 C 4.914383 3.436360 3.263274 2.540783 1.405000 11 H 4.423719 2.989746 3.095265 2.780113 2.156116 12 H 6.618881 5.212900 5.346981 4.683963 3.406783 13 H 8.007169 6.597588 6.390280 5.366378 3.899533 14 H 7.754553 6.447732 5.818700 4.604238 3.418672 15 H 5.997958 4.834389 3.849281 2.630692 2.160833 16 H 4.505732 3.478073 2.067492 1.092348 2.152196 17 H 2.591459 2.185072 1.088834 2.077481 3.493197 18 O 2.395120 1.239277 2.397258 3.024668 3.161712 19 C 1.355501 2.552128 3.780631 5.038626 5.780276 20 C 2.571674 3.234764 4.664358 5.778258 6.226085 21 C 3.253282 3.430650 4.908432 5.787318 5.908217 22 C 4.609922 4.683216 6.141823 6.920813 6.858127 23 C 5.302050 5.560150 7.012924 7.895769 7.943340 24 C 4.921486 5.451695 6.856459 7.901623 8.194052 25 C 3.681627 4.428969 5.786093 6.940739 7.428686 26 H 3.841505 4.790051 6.005354 7.248448 7.914625 27 H 5.807647 6.397339 7.755530 8.827629 9.161331 28 H 6.376283 6.559893 7.998945 8.815819 8.756148 29 H 5.335601 5.203387 6.605461 7.215184 6.937490 30 H 3.087638 3.012002 4.415123 5.155505 5.169552 31 H 2.069947 3.478574 4.520361 5.833869 6.706723 32 H 1.088653 2.186363 2.584704 3.885946 5.009875 6 7 8 9 10 6 C 0.000000 7 C 1.392828 0.000000 8 C 2.415075 1.397064 0.000000 9 C 2.781641 2.414494 1.396482 0.000000 10 C 2.421185 2.799947 2.426444 1.394914 0.000000 11 H 3.403401 3.882231 3.406938 2.154669 1.082313 12 H 3.869104 3.400942 2.156015 1.087565 2.148181 13 H 3.401808 2.159186 1.087548 2.159026 3.410679 14 H 2.152008 1.087570 2.159635 3.402802 3.887483 15 H 1.089056 2.153040 3.401607 3.870641 3.407023 16 H 2.644026 4.007373 4.777040 4.517556 3.378625 17 H 4.455886 5.781148 6.289437 5.656599 4.294077 18 O 4.409791 5.174014 4.984739 3.943919 2.857917 19 C 6.935143 7.900499 7.906465 6.941447 5.806926 20 C 7.423669 8.194824 7.955608 6.878903 5.925051 21 C 7.008749 7.576350 7.201656 6.165585 5.436790 22 C 7.940423 8.330692 7.753946 6.670553 6.159615 23 C 9.112454 9.547921 8.931209 7.761860 7.203835 24 C 9.445976 10.055449 9.558885 8.349750 7.590457 25 C 8.688230 9.451236 9.128936 7.965334 7.029619 26 H 9.198517 10.069344 9.833772 8.668871 7.627933 27 H 10.443776 11.062325 10.536480 9.291413 8.531949 28 H 9.899151 10.226923 9.501185 8.329863 7.908417 29 H 7.903565 8.117853 7.440037 6.434193 6.144433 30 H 6.155989 6.692098 6.393612 5.481667 4.795693 31 H 7.820818 8.847715 8.930801 7.999575 6.834726 32 H 6.017244 7.212966 7.560072 6.806187 5.515632 11 12 13 14 15 11 H 0.000000 12 H 2.474415 0.000000 13 H 4.303800 2.486350 0.000000 14 H 4.969748 4.303152 2.491144 0.000000 15 H 4.302347 4.958047 4.300995 2.476212 0.000000 16 H 3.717465 5.461160 5.840596 4.695134 2.435484 17 H 4.107255 6.398339 7.373494 6.590337 4.395217 18 O 2.283601 4.275509 5.898009 6.184044 5.022238 19 C 5.186373 7.245692 8.828021 8.821359 7.235161 20 C 5.195389 6.969164 8.770966 9.158373 7.902955 21 C 4.803564 6.163517 7.910041 8.515081 7.601285 22 C 5.482888 6.447758 8.325737 9.269861 8.639002 23 C 6.403008 7.460598 9.504487 10.522664 9.811977 24 C 6.714171 8.148317 10.240595 11.058940 10.058201 25 C 6.185753 7.939162 9.917999 10.445176 9.191980 26 H 6.764386 8.701972 10.678087 11.064970 9.623014 27 H 7.609724 9.040884 11.207684 12.080027 11.057929 28 H 7.111600 7.908058 9.982150 11.191436 10.654388 29 H 5.582037 6.124526 7.891538 9.008696 8.662689 30 H 4.342282 5.594963 7.106816 7.585279 6.728946 31 H 6.228324 8.330046 9.867651 9.736199 8.021994 32 H 5.131122 7.384552 8.587667 8.039872 6.042260 16 17 18 19 20 16 H 0.000000 17 H 2.290117 0.000000 18 O 4.089584 3.307176 0.000000 19 C 5.831082 3.906303 3.003961 0.000000 20 C 6.706638 5.028387 3.106222 1.470608 0.000000 21 C 6.811954 5.519206 2.852786 2.533677 1.404160 22 C 7.980142 6.811064 3.906033 3.797024 2.424543 23 C 8.928866 7.573808 4.893971 4.278157 2.809724 24 C 8.861990 7.236532 5.055172 3.752416 2.434163 25 C 7.836875 6.043453 4.302061 2.458492 1.406756 26 H 8.049317 6.074808 4.901335 2.640701 2.159831 27 H 9.760276 8.068434 6.046975 4.610972 3.417185 28 H 9.865867 8.600706 5.803508 5.365535 3.897212 29 H 8.297147 7.381890 4.270187 4.678240 3.406769 30 H 6.185893 5.123797 2.377098 2.768511 2.156089 31 H 6.515321 4.415355 4.072543 1.092291 2.158448 32 H 4.386167 2.250698 3.312639 2.078835 3.491681 21 22 23 24 25 21 C 0.000000 22 C 1.394541 0.000000 23 C 2.424742 1.396304 0.000000 24 C 2.798780 2.415155 1.397137 0.000000 25 C 2.420731 2.783040 2.415487 1.393316 0.000000 26 H 3.406346 3.871999 3.402458 2.154226 1.088996 27 H 3.886291 3.403049 2.159421 1.087533 2.152732 28 H 3.409253 2.158776 1.087512 2.158635 3.401863 29 H 2.149043 1.087559 2.155738 3.401355 3.870535 30 H 1.082836 2.154099 3.405677 3.881574 3.403203 31 H 3.363140 4.510655 4.786673 4.035086 2.677970 32 H 4.277680 5.642464 6.283595 5.785647 4.463903 26 27 28 29 30 26 H 0.000000 27 H 2.478375 0.000000 28 H 4.301578 2.489888 0.000000 29 H 4.959455 4.302925 2.485878 0.000000 30 H 4.301726 4.969065 4.302832 2.475120 0.000000 31 H 2.491660 4.733027 5.850805 5.447259 3.685571 32 H 4.412803 6.600536 7.367236 6.379027 4.080609 31 32 31 H 0.000000 32 H 2.297415 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.188452 2.158383 -0.363760 2 6 0 0.014804 1.353557 0.052954 3 6 0 -1.186276 2.164887 0.365282 4 6 0 -2.481604 1.765621 0.410794 5 6 0 -3.103141 0.444881 0.240158 6 6 0 -4.318649 0.399965 -0.469148 7 6 0 -4.987123 -0.806120 -0.665290 8 6 0 -4.472466 -1.984718 -0.119558 9 6 0 -3.288194 -1.943306 0.619324 10 6 0 -2.603618 -0.741816 0.802522 11 1 0 -1.687168 -0.716893 1.377760 12 1 0 -2.891757 -2.854894 1.060507 13 1 0 -4.995271 -2.927499 -0.263085 14 1 0 -5.917017 -0.824362 -1.229004 15 1 0 -4.727793 1.320020 -0.884047 16 1 0 -3.205094 2.572881 0.545396 17 1 0 -1.013431 3.233851 0.479295 18 8 0 0.039932 0.117492 0.138501 19 6 0 2.481325 1.762487 -0.459306 20 6 0 3.102170 0.443149 -0.268027 21 6 0 2.587528 -0.744099 -0.813236 22 6 0 3.264714 -1.949016 -0.627932 23 6 0 4.456063 -1.991342 0.099089 24 6 0 4.984553 -0.811996 0.629967 25 6 0 4.322983 0.397739 0.429480 26 1 0 4.740685 1.318673 0.833605 27 1 0 5.919242 -0.832954 1.185526 28 1 0 4.973865 -2.936254 0.246413 29 1 0 2.856303 -2.862673 -1.053628 30 1 0 1.665981 -0.717432 -1.381191 31 1 0 3.194897 2.560853 -0.675003 32 1 0 0.997987 3.217206 -0.530439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8897190 0.1923325 0.1645023 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1114.8050683447 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.67D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001176 -0.000145 -0.000412 Ang= 0.14 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) = -726.733196933 A.U. after 14 cycles NFock= 14 Conv=0.70D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1577077296 words. Actual scratch disk usage= 1564459056 words. GetIJB would need an additional 58569522 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1176570690D+00 E2= -0.3125117232D+00 alpha-beta T2 = 0.6137482137D+00 E2= -0.1698644337D+01 beta-beta T2 = 0.1176570690D+00 E2= -0.3125117232D+00 ANorm= 0.1359802321D+01 E2 = -0.2323667783D+01 EUMP2 = -0.72905686471599D+03 IDoAtm=11111111111111111111111111111111 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=3.45D-03 Max=9.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=1.85D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.16D-05 Max=1.92D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-05 Max=5.41D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.68D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.71D-06 Max=4.79D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.84D-07 Max=2.28D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.27D-07 Max=6.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.33D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-08 Max=3.48D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.02D-09 Max=1.93D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.26D-09 Max=8.20D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.15D-10 Max=4.10D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.54D-10 Max=1.12D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.41D-11 Max=2.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.59D-11 Max=5.77D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000520267 0.001343668 -0.000579082 2 6 -0.001042774 -0.000636170 0.000804372 3 6 0.000251355 -0.000644988 -0.000180485 4 6 0.000015193 0.000560849 0.000257080 5 6 0.000078668 0.000181529 -0.000313047 6 6 -0.000104766 -0.000338154 0.000157994 7 6 0.000264879 0.000074493 0.000015312 8 6 -0.000130448 -0.000108977 0.000105145 9 6 -0.000186338 0.000248518 -0.000139071 10 6 0.000184403 -0.000430253 0.000178905 11 1 -0.000104839 0.000302459 -0.000011933 12 1 0.000093084 -0.000087206 0.000061173 13 1 0.000049257 -0.000035151 0.000000732 14 1 -0.000081008 0.000077655 -0.000075899 15 1 -0.000016619 0.000049130 0.000016301 16 1 -0.000029253 0.000085572 0.000083058 17 1 -0.000167412 -0.000158468 -0.000148598 18 8 0.000513951 0.000219921 -0.000368833 19 6 -0.000200431 -0.000696421 0.000117059 20 6 0.000425091 -0.000148926 0.000145132 21 6 -0.000194570 0.000253173 -0.000468817 22 6 0.000231588 -0.000068625 0.000615412 23 6 -0.000245911 -0.000290247 -0.000531930 24 6 -0.000033063 0.000050810 -0.000002789 25 6 -0.000099279 0.000332192 -0.000062018 26 1 -0.000044005 0.000007919 -0.000079016 27 1 0.000038573 -0.000078629 0.000084834 28 1 0.000009550 0.000052600 0.000006942 29 1 0.000070164 0.000183260 -0.000142797 30 1 0.000096750 -0.000221872 0.000436640 31 1 -0.000224491 -0.000199357 -0.000123685 32 1 0.000062434 0.000119695 0.000141907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343668 RMS 0.000313829 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 0.000638853 RMS 0.000161976 Search for a local minimum. Step number 16 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 12 13 14 15 16 DE= -5.55D-05 DEPred=-5.27D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.4462D+00 5.7269D-01 Trust test= 1.05D+00 RLast= 1.91D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00130 0.00467 0.02362 0.02456 0.02461 Eigenvalues --- 0.02472 0.02493 0.02528 0.02588 0.02664 Eigenvalues --- 0.02678 0.02698 0.02730 0.02756 0.02771 Eigenvalues --- 0.02778 0.02782 0.02796 0.02811 0.02827 Eigenvalues --- 0.02857 0.02872 0.02922 0.02969 0.03020 Eigenvalues --- 0.03069 0.03076 0.03236 0.04669 0.15413 Eigenvalues --- 0.15979 0.15985 0.15996 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16036 Eigenvalues --- 0.16091 0.16327 0.16860 0.20554 0.21969 Eigenvalues --- 0.21998 0.22007 0.22180 0.22241 0.23324 Eigenvalues --- 0.23515 0.24009 0.24612 0.25277 0.26507 Eigenvalues --- 0.32033 0.32353 0.32903 0.32953 0.33061 Eigenvalues --- 0.33229 0.33415 0.33596 0.34008 0.34075 Eigenvalues --- 0.34207 0.34427 0.35187 0.41937 0.44340 Eigenvalues --- 0.46600 0.48396 0.48953 0.50013 0.50176 Eigenvalues --- 0.50784 0.51285 0.52069 0.52749 0.54364 Eigenvalues --- 0.55056 0.55335 0.56246 0.56810 0.57583 Eigenvalues --- 0.58884 0.60884 0.62886 0.89592 1.12185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.10764366D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87547 -1.22655 -0.36834 1.12144 -0.40203 Iteration 1 RMS(Cart)= 0.06872348 RMS(Int)= 0.00082169 Iteration 2 RMS(Cart)= 0.00189220 RMS(Int)= 0.00002030 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80218 0.00064 0.00028 -0.00044 -0.00015 2.80203 R2 2.56153 0.00005 -0.00021 0.00091 0.00070 2.56223 R3 2.05726 0.00003 0.00012 -0.00003 0.00009 2.05735 R4 2.80190 0.00016 -0.00068 0.00026 -0.00042 2.80148 R5 2.34189 -0.00063 -0.00063 0.00057 -0.00005 2.34184 R6 2.56290 0.00032 0.00044 -0.00043 0.00001 2.56291 R7 2.05760 -0.00002 -0.00013 0.00023 0.00010 2.05770 R8 2.77718 -0.00004 0.00038 0.00009 0.00047 2.77764 R9 2.06424 -0.00002 -0.00003 -0.00009 -0.00012 2.06412 R10 2.66082 0.00001 -0.00036 0.00045 0.00009 2.66091 R11 2.65507 0.00005 -0.00012 0.00021 0.00007 2.65514 R12 2.63206 -0.00006 -0.00027 0.00004 -0.00022 2.63184 R13 2.05802 0.00000 -0.00003 -0.00002 -0.00005 2.05797 R14 2.64007 0.00009 -0.00002 0.00013 0.00013 2.64019 R15 2.05521 -0.00005 -0.00009 0.00005 -0.00004 2.05517 R16 2.63897 0.00001 -0.00028 0.00001 -0.00026 2.63871 R17 2.05517 -0.00003 -0.00005 0.00002 -0.00003 2.05514 R18 2.63600 0.00006 0.00020 0.00023 0.00043 2.63643 R19 2.05520 -0.00005 -0.00009 0.00008 -0.00002 2.05518 R20 2.04527 -0.00011 -0.00061 0.00016 -0.00045 2.04482 R21 2.77905 -0.00026 0.00016 -0.00069 -0.00053 2.77852 R22 2.06413 0.00000 -0.00002 0.00004 0.00001 2.06414 R23 2.65348 0.00003 0.00076 -0.00017 0.00058 2.65405 R24 2.65838 0.00007 0.00006 0.00072 0.00077 2.65916 R25 2.63530 -0.00006 -0.00024 0.00047 0.00021 2.63551 R26 2.04626 0.00025 -0.00109 0.00029 -0.00079 2.04547 R27 2.63863 0.00050 -0.00008 0.00019 0.00011 2.63874 R28 2.05519 -0.00006 -0.00016 0.00017 0.00001 2.05520 R29 2.64021 -0.00011 -0.00026 0.00014 -0.00010 2.64011 R30 2.05510 -0.00001 -0.00004 -0.00001 -0.00005 2.05505 R31 2.63298 0.00000 -0.00041 0.00000 -0.00041 2.63258 R32 2.05514 -0.00004 -0.00007 0.00005 -0.00002 2.05512 R33 2.05790 0.00003 0.00005 -0.00005 0.00000 2.05790 A1 2.23471 -0.00051 0.00055 0.00196 0.00253 2.23724 A2 2.01799 0.00013 -0.00113 -0.00128 -0.00240 2.01559 A3 2.02655 0.00037 0.00045 -0.00090 -0.00044 2.02611 A4 1.98597 -0.00030 -0.00108 -0.00063 -0.00172 1.98426 A5 2.14683 -0.00003 0.00064 0.00105 0.00169 2.14852 A6 2.15037 0.00033 0.00045 -0.00043 0.00001 2.15038 A7 2.23911 0.00014 0.00244 -0.00100 0.00144 2.24055 A8 2.01604 -0.00026 -0.00256 0.00042 -0.00214 2.01390 A9 2.02319 0.00011 0.00017 0.00066 0.00083 2.02403 A10 2.29776 0.00041 0.00132 0.00036 0.00173 2.29949 A11 2.00331 -0.00010 -0.00033 -0.00032 -0.00060 2.00271 A12 1.98051 -0.00030 -0.00119 -0.00007 -0.00120 1.97930 A13 2.04008 -0.00005 -0.00204 0.00000 -0.00201 2.03808 A14 2.16787 0.00018 0.00158 0.00077 0.00239 2.17026 A15 2.07328 -0.00014 0.00039 -0.00064 -0.00024 2.07304 A16 2.10933 0.00014 0.00001 0.00047 0.00048 2.10980 A17 2.08206 -0.00004 -0.00002 -0.00003 -0.00005 2.08201 A18 2.09162 -0.00011 0.00009 -0.00045 -0.00036 2.09126 A19 2.09290 -0.00003 -0.00002 -0.00002 -0.00004 2.09286 A20 2.09194 0.00004 0.00030 -0.00004 0.00024 2.09219 A21 2.09821 -0.00001 -0.00019 0.00007 -0.00013 2.09808 A22 2.08756 -0.00005 -0.00009 -0.00021 -0.00028 2.08728 A23 2.09750 0.00000 -0.00014 0.00008 -0.00007 2.09743 A24 2.09810 0.00005 0.00019 0.00013 0.00032 2.09842 A25 2.10740 0.00002 0.00025 0.00018 0.00043 2.10783 A26 2.09313 -0.00003 -0.00011 -0.00006 -0.00015 2.09298 A27 2.08265 0.00000 -0.00017 -0.00013 -0.00028 2.08237 A28 2.09492 0.00005 -0.00052 0.00026 -0.00024 2.09468 A29 2.08786 0.00003 0.00027 -0.00040 -0.00007 2.08780 A30 2.10040 -0.00007 0.00010 0.00014 0.00031 2.10071 A31 2.28567 0.00010 0.00413 0.00235 0.00652 2.29219 A32 2.00815 0.00022 -0.00106 -0.00095 -0.00197 2.00618 A33 1.98845 -0.00031 -0.00333 -0.00136 -0.00465 1.98380 A34 2.15714 0.00003 0.00496 0.00084 0.00585 2.16298 A35 2.04859 0.00003 -0.00520 0.00015 -0.00500 2.04358 A36 2.07521 -0.00007 0.00031 -0.00100 -0.00068 2.07452 A37 2.09553 0.00003 -0.00132 0.00067 -0.00064 2.09489 A38 2.08835 0.00003 0.00091 -0.00031 0.00067 2.08901 A39 2.09930 -0.00006 0.00025 -0.00036 -0.00003 2.09927 A40 2.10563 -0.00001 0.00115 0.00000 0.00114 2.10676 A41 2.08460 -0.00006 -0.00079 -0.00023 -0.00100 2.08360 A42 2.09295 0.00007 -0.00041 0.00024 -0.00014 2.09280 A43 2.08863 -0.00009 -0.00024 -0.00035 -0.00059 2.08804 A44 2.09800 0.00001 0.00019 0.00001 0.00019 2.09819 A45 2.09653 0.00008 0.00002 0.00034 0.00034 2.09688 A46 2.09280 0.00001 -0.00031 0.00009 -0.00021 2.09259 A47 2.09780 0.00001 0.00011 0.00001 0.00011 2.09791 A48 2.09246 -0.00002 0.00026 -0.00008 0.00016 2.09262 A49 2.10764 0.00011 0.00044 0.00060 0.00103 2.10867 A50 2.08239 0.00001 -0.00007 -0.00018 -0.00026 2.08213 A51 2.09292 -0.00013 -0.00027 -0.00040 -0.00067 2.09225 D1 2.89430 -0.00017 -0.00837 -0.01986 -0.02822 2.86608 D2 -0.24088 -0.00035 -0.00887 -0.01735 -0.02623 -0.26711 D3 -0.14753 -0.00008 -0.00738 -0.01698 -0.02435 -0.17188 D4 3.00048 -0.00026 -0.00788 -0.01447 -0.02236 2.97812 D5 0.07103 0.00012 0.00043 -0.00129 -0.00088 0.07016 D6 -3.02094 -0.00001 0.00443 -0.00245 0.00200 -3.01894 D7 3.11245 0.00002 -0.00066 -0.00419 -0.00486 3.10759 D8 0.02047 -0.00011 0.00335 -0.00536 -0.00199 0.01849 D9 2.79389 -0.00037 -0.01098 -0.01947 -0.03045 2.76344 D10 -0.23683 -0.00028 -0.01171 -0.02034 -0.03204 -0.26887 D11 -0.35413 -0.00019 -0.01045 -0.02198 -0.03244 -0.38657 D12 2.89834 -0.00010 -0.01118 -0.02285 -0.03403 2.86431 D13 0.05803 0.00015 -0.00314 -0.00058 -0.00373 0.05430 D14 -3.01772 0.00006 -0.00237 0.00020 -0.00216 -3.01988 D15 3.08837 0.00004 -0.00257 0.00028 -0.00230 3.08607 D16 0.01261 -0.00005 -0.00180 0.00106 -0.00072 0.01189 D17 -2.45737 -0.00022 -0.01040 0.00496 -0.00544 -2.46281 D18 0.75233 -0.00010 -0.01066 0.00273 -0.00794 0.74440 D19 0.61906 -0.00012 -0.01117 0.00418 -0.00698 0.61208 D20 -2.45443 -0.00001 -0.01142 0.00194 -0.00948 -2.46391 D21 -3.12793 0.00006 0.00192 -0.00112 0.00083 -3.12710 D22 0.03397 0.00010 -0.00235 -0.00054 -0.00287 0.03110 D23 -0.05060 -0.00004 0.00225 0.00105 0.00330 -0.04730 D24 3.11130 0.00000 -0.00201 0.00162 -0.00040 3.11090 D25 3.10592 -0.00008 -0.00136 0.00122 -0.00013 3.10579 D26 -0.03479 -0.00021 -0.00289 0.00185 -0.00101 -0.03580 D27 0.03364 0.00004 -0.00153 -0.00108 -0.00261 0.03103 D28 -3.10707 -0.00009 -0.00306 -0.00045 -0.00349 -3.11056 D29 0.03438 0.00005 -0.00313 -0.00027 -0.00340 0.03098 D30 -3.12492 0.00007 0.00172 0.00025 0.00197 -3.12296 D31 -3.12764 0.00001 0.00116 -0.00084 0.00032 -3.12732 D32 -0.00376 0.00002 0.00601 -0.00032 0.00569 0.00194 D33 -0.00076 -0.00006 0.00325 -0.00047 0.00277 0.00201 D34 3.13274 -0.00004 -0.00097 -0.00056 -0.00153 3.13121 D35 -3.12458 -0.00007 -0.00164 -0.00098 -0.00262 -3.12720 D36 0.00892 -0.00005 -0.00585 -0.00108 -0.00692 0.00200 D37 -0.01593 0.00006 -0.00255 0.00043 -0.00211 -0.01805 D38 3.12377 -0.00002 0.00065 -0.00033 0.00032 3.12409 D39 3.13376 0.00004 0.00166 0.00053 0.00219 3.13594 D40 -0.00973 -0.00004 0.00486 -0.00024 0.00462 -0.00511 D41 -0.00087 -0.00005 0.00171 0.00034 0.00206 0.00118 D42 3.13983 0.00008 0.00322 -0.00030 0.00295 -3.14041 D43 -3.14058 0.00003 -0.00147 0.00111 -0.00036 -3.14095 D44 0.00012 0.00015 0.00004 0.00047 0.00053 0.00065 D45 0.80064 -0.00033 -0.02609 -0.00445 -0.03056 0.77008 D46 -2.41397 -0.00045 -0.02337 -0.00462 -0.02800 -2.44198 D47 -2.39013 -0.00019 -0.03008 -0.00329 -0.03335 -2.42348 D48 0.67845 -0.00031 -0.02735 -0.00346 -0.03080 0.64765 D49 3.09859 -0.00009 -0.00103 0.00041 -0.00058 3.09800 D50 -0.03800 -0.00026 -0.00182 0.00146 -0.00031 -0.03831 D51 0.03106 0.00003 -0.00356 0.00054 -0.00302 0.02805 D52 -3.10552 -0.00014 -0.00435 0.00159 -0.00274 -3.10827 D53 -3.12140 0.00008 -0.00040 0.00008 -0.00027 -3.12166 D54 0.04301 0.00007 -0.00526 -0.00045 -0.00567 0.03734 D55 -0.04927 -0.00003 0.00246 -0.00001 0.00245 -0.04683 D56 3.11513 -0.00004 -0.00239 -0.00054 -0.00295 3.11218 D57 0.00108 -0.00004 0.00475 -0.00056 0.00420 0.00528 D58 3.14027 0.00006 -0.00007 0.00066 0.00058 3.14086 D59 3.13763 0.00013 0.00551 -0.00161 0.00393 3.14157 D60 -0.00636 0.00023 0.00068 -0.00039 0.00031 -0.00605 D61 -0.01585 0.00005 -0.00478 0.00001 -0.00477 -0.02063 D62 3.13249 0.00004 0.00041 0.00107 0.00146 3.13395 D63 3.12815 -0.00005 0.00006 -0.00121 -0.00114 3.12702 D64 -0.00669 -0.00006 0.00525 -0.00016 0.00510 -0.00159 D65 -0.00213 -0.00005 0.00367 0.00052 0.00417 0.00204 D66 -3.12639 -0.00005 -0.00031 -0.00049 -0.00081 -3.12720 D67 3.13271 -0.00004 -0.00151 -0.00053 -0.00206 3.13066 D68 0.00846 -0.00004 -0.00549 -0.00154 -0.00704 0.00142 D69 0.03501 0.00005 -0.00255 -0.00050 -0.00305 0.03196 D70 -3.12953 0.00006 0.00234 0.00004 0.00239 -3.12714 D71 -3.12386 0.00005 0.00142 0.00051 0.00191 -3.12195 D72 -0.00522 0.00006 0.00631 0.00104 0.00735 0.00213 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.240722 0.001800 NO RMS Displacement 0.069626 0.001200 NO Predicted change in Energy=-7.509721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309618 0.401767 0.415542 2 6 0 -0.488618 -0.013725 1.827609 3 6 0 0.774517 -0.404071 2.498325 4 6 0 1.045373 -0.442722 3.826675 5 6 0 0.205373 -0.184060 5.004810 6 6 0 0.810451 0.498028 6.077826 7 6 0 0.098447 0.772647 7.242847 8 6 0 -1.222772 0.336828 7.370979 9 6 0 -1.818503 -0.374478 6.327464 10 6 0 -1.116920 -0.636279 5.150325 11 1 0 -1.585401 -1.187188 4.345399 12 1 0 -2.841230 -0.730402 6.428087 13 1 0 -1.779567 0.540517 8.282688 14 1 0 0.576694 1.315793 8.054658 15 1 0 1.844493 0.826822 5.984888 16 1 0 2.088743 -0.649915 4.074739 17 1 0 1.616482 -0.593491 1.834332 18 8 0 -1.592371 -0.040757 2.390400 19 6 0 -1.256227 0.531246 -0.546518 20 6 0 -2.718665 0.387972 -0.495394 21 6 0 -3.523540 0.922237 0.524046 22 6 0 -4.909837 0.781873 0.464610 23 6 0 -5.513334 0.107306 -0.598679 24 6 0 -4.721586 -0.411162 -1.626380 25 6 0 -3.337969 -0.254707 -1.583301 26 1 0 -2.722246 -0.647143 -2.391256 27 1 0 -5.182998 -0.926440 -2.465601 28 1 0 -6.594592 -0.003630 -0.633362 29 1 0 -5.522987 1.199088 1.260084 30 1 0 -3.063044 1.446525 1.351506 31 1 0 -0.870531 0.736136 -1.547703 32 1 0 0.721914 0.532620 0.092916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482769 0.000000 3 C 2.482480 1.482478 0.000000 4 C 3.766297 2.556059 1.356234 0.000000 5 C 4.655082 3.256570 2.579689 1.469866 0.000000 6 C 5.772805 4.473681 3.691598 2.451097 1.408093 7 C 6.849537 5.503438 4.934797 3.747535 2.436295 8 C 7.015424 5.602752 5.317974 4.279517 2.812415 9 C 6.150619 4.706107 4.624601 3.802682 2.425232 10 C 4.914005 3.438427 3.265663 2.542641 1.405040 11 H 4.426756 2.986506 3.097445 2.782854 2.155913 12 H 6.621296 5.216590 5.350060 4.685700 3.406758 13 H 8.004498 6.606193 6.393313 5.366851 3.899934 14 H 7.744487 6.455901 5.819785 4.603029 3.418920 15 H 5.986524 4.840754 3.849164 2.628348 2.160821 16 H 4.499766 3.478092 2.067054 1.092285 2.151542 17 H 2.591016 2.183488 1.088886 2.078059 3.494394 18 O 2.396111 1.239248 2.397041 3.030208 3.176092 19 C 1.355873 2.553956 3.777540 5.036943 5.784909 20 C 2.575559 3.245121 4.668191 5.791228 6.255355 21 C 3.257600 3.433082 4.912247 5.800469 5.933459 22 C 4.616157 4.694456 6.152588 6.947492 6.907374 23 C 5.309803 5.581154 7.027802 7.931136 8.011716 24 C 4.929073 5.477774 6.871709 7.936915 8.264332 25 C 3.687444 4.450975 5.796079 6.965407 7.480874 26 H 3.846960 4.815509 6.016182 7.273198 7.967885 27 H 5.815063 6.426656 7.772093 8.866755 9.240818 28 H 6.384782 6.583266 8.016956 8.857415 8.835217 29 H 5.341178 5.209402 6.615279 7.240599 6.982133 30 H 3.090130 2.997778 4.412117 5.155076 5.166042 31 H 2.069000 3.478632 4.514045 5.826177 6.703712 32 H 1.088701 2.184729 2.581890 3.872581 4.990706 6 7 8 9 10 6 C 0.000000 7 C 1.392710 0.000000 8 C 2.415000 1.397130 0.000000 9 C 2.781184 2.414232 1.396343 0.000000 10 C 2.421089 2.800149 2.426818 1.395140 0.000000 11 H 3.403140 3.882203 3.407090 2.154859 1.082073 12 H 3.868656 3.400689 2.155790 1.087555 2.148204 13 H 3.401679 2.159187 1.087531 2.159081 3.411107 14 H 2.152034 1.087550 2.159598 3.402526 3.887681 15 H 1.089029 2.152690 3.401390 3.870145 3.406923 16 H 2.638969 4.002733 4.775457 4.518541 3.381324 17 H 4.455147 5.781245 6.291368 5.659976 4.297572 18 O 4.434067 5.202569 5.008527 3.957648 2.863195 19 C 6.939322 7.909969 7.919954 6.956157 5.816918 20 C 7.461501 8.244056 8.007505 6.924090 5.957249 21 C 7.057471 7.634360 7.246843 6.186136 5.442725 22 C 8.019380 8.427781 7.841585 6.728042 6.193004 23 C 9.204272 9.665623 9.054118 7.864817 7.275467 24 C 9.528108 10.163528 9.682647 8.467164 7.679064 25 C 8.744648 9.527083 9.219713 8.056261 7.100731 26 H 9.247525 10.138444 9.925616 8.769674 7.710553 27 H 10.532839 11.181884 10.678837 9.430933 8.638259 28 H 10.006316 10.365039 9.645820 8.449950 7.991006 29 H 7.988401 8.220451 7.521860 6.471294 6.157594 30 H 6.183988 6.719898 6.391564 5.442894 4.749369 31 H 7.812240 8.843869 8.934563 8.009393 6.841624 32 H 5.985665 7.181075 7.535937 6.793095 5.506816 11 12 13 14 15 11 H 0.000000 12 H 2.474540 0.000000 13 H 4.304058 2.486344 0.000000 14 H 4.969726 4.302888 2.490987 0.000000 15 H 4.302131 4.957557 4.300659 2.475956 0.000000 16 H 3.723071 5.463457 5.838475 4.689356 2.426742 17 H 4.112176 6.402540 7.375664 6.589308 4.392766 18 O 2.266357 4.282309 5.923848 6.215215 5.048274 19 C 5.195403 7.262857 8.844707 8.829232 7.236096 20 C 5.215236 7.014298 8.829490 9.209975 7.937824 21 C 4.775855 6.168830 7.961387 8.583526 7.658046 22 C 5.476276 6.490699 8.424915 9.380614 8.723329 23 C 6.445795 7.564214 9.644032 10.650311 9.899427 24 C 6.789699 8.277203 10.380308 11.170346 10.128050 25 C 6.252240 8.040857 10.019918 10.520519 9.236076 26 H 6.853217 8.820538 10.781107 11.128937 9.653365 27 H 7.707167 9.198913 11.369302 12.201538 11.129705 28 H 7.161066 8.029943 10.147735 11.342395 10.756813 29 H 5.542388 6.133759 7.985228 9.131591 8.760257 30 H 4.252443 5.528100 7.107000 7.628698 6.777624 31 H 6.240102 8.345515 9.874270 9.728094 8.007466 32 H 5.134692 7.377372 8.563285 8.001487 6.005170 16 17 18 19 20 16 H 0.000000 17 H 2.290336 0.000000 18 O 4.093736 3.303251 0.000000 19 C 5.825803 3.896913 3.010924 0.000000 20 C 6.713755 5.018405 3.127324 1.470329 0.000000 21 C 6.824721 5.516711 2.853077 2.537654 1.404465 22 C 8.003948 6.808862 3.923132 3.799219 2.424459 23 C 8.955769 7.566037 4.932592 4.278481 2.810625 24 C 8.884838 7.223633 5.105262 3.750059 2.435043 25 C 7.849766 6.028397 4.345479 2.454851 1.407166 26 H 8.059449 6.056652 4.950612 2.634554 2.160039 27 H 9.784209 8.051907 6.103916 4.607306 3.417943 28 H 9.898698 8.594136 5.845231 5.365797 3.898101 29 H 8.323433 7.383435 4.273706 4.681352 3.406440 30 H 6.192897 5.127646 2.335421 2.775755 2.156426 31 H 6.503099 4.403556 4.078391 1.092298 2.155035 32 H 4.372817 2.258519 3.311059 2.078922 3.493511 21 22 23 24 25 21 C 0.000000 22 C 1.394652 0.000000 23 C 2.425675 1.396363 0.000000 24 C 2.799571 2.414748 1.397084 0.000000 25 C 2.420857 2.781944 2.415108 1.393100 0.000000 26 H 3.406466 3.870867 3.401866 2.153620 1.088995 27 H 3.887081 3.402806 2.159433 1.087523 2.152629 28 H 3.410012 2.158925 1.087488 2.158777 3.401619 29 H 2.148531 1.087566 2.155709 3.401004 3.869453 30 H 1.082416 2.153832 3.405972 3.881954 3.403362 31 H 3.371237 4.513036 4.780345 4.019093 2.659190 32 H 4.285039 5.649505 6.287886 5.786051 4.462313 26 27 28 29 30 26 H 0.000000 27 H 2.477667 0.000000 28 H 4.301088 2.490236 0.000000 29 H 4.958326 4.302813 2.485963 0.000000 30 H 4.302076 4.969455 4.302846 2.474045 0.000000 31 H 2.460466 4.712120 5.843642 5.453746 3.703672 32 H 4.407402 6.598701 7.371994 6.387898 4.092088 31 32 31 H 0.000000 32 H 2.295415 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172244 2.126796 -0.392494 2 6 0 0.009878 1.323355 0.056940 3 6 0 -1.180639 2.137835 0.399042 4 6 0 -2.479485 1.750727 0.449191 5 6 0 -3.119056 0.442002 0.252482 6 6 0 -4.346335 0.433128 -0.437761 7 6 0 -5.034745 -0.757579 -0.656734 8 6 0 -4.525936 -1.958680 -0.156291 9 6 0 -3.329256 -1.954037 0.563229 10 6 0 -2.625161 -0.767426 0.769675 11 1 0 -1.697869 -0.771614 1.327343 12 1 0 -2.936782 -2.883524 0.969180 13 1 0 -5.064922 -2.889573 -0.316468 14 1 0 -5.972768 -0.747656 -1.206988 15 1 0 -4.751099 1.370314 -0.817013 16 1 0 -3.192526 2.562181 0.611056 17 1 0 -0.994640 3.201945 0.535961 18 8 0 0.035434 0.087632 0.146780 19 6 0 2.468261 1.741658 -0.494479 20 6 0 3.113516 0.437857 -0.280901 21 6 0 2.598921 -0.778950 -0.757444 22 6 0 3.305635 -1.963677 -0.552426 23 6 0 4.523641 -1.958386 0.130409 24 6 0 5.051820 -0.750027 0.591647 25 6 0 4.360888 0.439252 0.370387 26 1 0 4.779406 1.382544 0.718170 27 1 0 6.006216 -0.733600 1.112765 28 1 0 5.064554 -2.887867 0.291985 29 1 0 2.897054 -2.900064 -0.925309 30 1 0 1.655379 -0.791085 -1.287732 31 1 0 3.169531 2.543576 -0.735860 32 1 0 0.969833 3.180278 -0.578169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9095349 0.1892728 0.1624472 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1113.2234052834 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.65D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000513 -0.000360 -0.000352 Ang= 0.08 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) = -726.733398460 A.U. after 13 cycles NFock= 13 Conv=0.82D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1571783148 words. Actual scratch disk usage= 1559061484 words. GetIJB would need an additional 58565572 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1176645388D+00 E2= -0.3125099523D+00 alpha-beta T2 = 0.6136736953D+00 E2= -0.1698529297D+01 beta-beta T2 = 0.1176645388D+00 E2= -0.3125099523D+00 ANorm= 0.1359780413D+01 E2 = -0.2323549202D+01 EUMP2 = -0.72905694766189D+03 IDoAtm=11111111111111111111111111111111 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=3.45D-03 Max=9.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.89D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.24D-04 Max=9.16D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.16D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.29D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-05 Max=5.48D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.71D-06 Max=4.76D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.82D-07 Max=2.27D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-07 Max=6.69D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.29D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-08 Max=3.43D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.93D-09 Max=1.84D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.26D-09 Max=8.74D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.25D-10 Max=4.23D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.57D-10 Max=1.09D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.44D-11 Max=2.02D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.65D-11 Max=6.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000346375 0.001091507 -0.000258714 2 6 -0.000802733 -0.000679368 0.000456223 3 6 0.000285800 -0.000647301 -0.000255265 4 6 -0.000174671 0.000431318 0.000341426 5 6 0.000261454 0.000227477 -0.000512730 6 6 -0.000013305 -0.000384576 0.000360703 7 6 0.000143394 0.000267933 -0.000082382 8 6 -0.000015598 -0.000270098 0.000182647 9 6 -0.000200049 0.000342229 -0.000233288 10 6 0.000059949 -0.000341745 0.000255616 11 1 -0.000063464 0.000168261 -0.000049012 12 1 0.000086234 -0.000130365 0.000064891 13 1 -0.000003445 0.000035500 -0.000034131 14 1 -0.000012927 -0.000018154 -0.000029258 15 1 -0.000013471 0.000096922 -0.000007114 16 1 -0.000001853 0.000079348 0.000069449 17 1 -0.000054875 -0.000075760 -0.000033392 18 8 0.000310087 0.000263035 -0.000188385 19 6 -0.000329513 -0.000515587 0.000106630 20 6 0.000656177 -0.000257750 0.000104985 21 6 -0.000232063 0.000345431 -0.000521237 22 6 0.000111950 -0.000332070 0.000679140 23 6 -0.000177775 0.000095056 -0.000497799 24 6 0.000030861 -0.000184777 0.000071172 25 6 -0.000255178 0.000409261 -0.000196381 26 1 -0.000020405 -0.000078374 -0.000027508 27 1 0.000037160 0.000005595 0.000018997 28 1 -0.000000861 -0.000034933 0.000056453 29 1 0.000037050 0.000206034 -0.000152140 30 1 0.000101154 -0.000138644 0.000314659 31 1 -0.000098477 -0.000123652 -0.000065529 32 1 0.000003018 0.000148247 0.000061273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091507 RMS 0.000287600 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 0.000494718 RMS 0.000131901 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -8.29D-05 DEPred=-7.51D-06 R= 1.10D+01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.4462D+00 3.2140D-01 Trust test= 1.10D+01 RLast= 1.07D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00072 0.00314 0.01428 0.02456 0.02468 Eigenvalues --- 0.02480 0.02497 0.02539 0.02569 0.02655 Eigenvalues --- 0.02681 0.02703 0.02711 0.02752 0.02771 Eigenvalues --- 0.02779 0.02784 0.02787 0.02808 0.02840 Eigenvalues --- 0.02854 0.02901 0.02920 0.02988 0.03026 Eigenvalues --- 0.03061 0.03121 0.03237 0.04033 0.15432 Eigenvalues --- 0.15962 0.15993 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16045 Eigenvalues --- 0.16061 0.16267 0.16649 0.20983 0.21658 Eigenvalues --- 0.21996 0.22007 0.22028 0.22218 0.23302 Eigenvalues --- 0.23529 0.24291 0.24691 0.25234 0.26578 Eigenvalues --- 0.32033 0.32352 0.32902 0.32954 0.33060 Eigenvalues --- 0.33213 0.33416 0.33595 0.34008 0.34068 Eigenvalues --- 0.34207 0.34438 0.35188 0.41894 0.43975 Eigenvalues --- 0.46661 0.48416 0.48975 0.49977 0.50147 Eigenvalues --- 0.50594 0.51280 0.51613 0.53108 0.54388 Eigenvalues --- 0.55064 0.55405 0.56375 0.56802 0.57561 Eigenvalues --- 0.58851 0.60295 0.63012 0.90919 1.11677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.63757057D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.65130 -1.60905 -2.15640 1.12387 -0.00971 Iteration 1 RMS(Cart)= 0.28137325 RMS(Int)= 0.01428946 Iteration 2 RMS(Cart)= 0.07156666 RMS(Int)= 0.00055712 Iteration 3 RMS(Cart)= 0.00154420 RMS(Int)= 0.00002859 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80203 0.00049 -0.00126 -0.00025 -0.00151 2.80051 R2 2.56223 0.00012 0.00188 -0.00017 0.00171 2.56394 R3 2.05735 0.00000 0.00032 0.00004 0.00036 2.05770 R4 2.80148 0.00032 -0.00133 0.00124 -0.00008 2.80139 R5 2.34184 -0.00037 -0.00011 0.00026 0.00015 2.34199 R6 2.56291 0.00032 -0.00029 -0.00074 -0.00103 2.56188 R7 2.05770 -0.00001 0.00028 0.00032 0.00060 2.05830 R8 2.77764 -0.00020 0.00235 -0.00011 0.00224 2.77988 R9 2.06412 0.00000 -0.00039 0.00006 -0.00033 2.06379 R10 2.66091 0.00016 -0.00002 0.00048 0.00046 2.66137 R11 2.65514 0.00010 -0.00027 0.00003 -0.00025 2.65490 R12 2.63184 -0.00006 -0.00060 -0.00020 -0.00080 2.63104 R13 2.05797 0.00002 -0.00021 0.00020 -0.00001 2.05796 R14 2.64019 0.00011 0.00037 0.00049 0.00087 2.64106 R15 2.05517 -0.00004 -0.00006 0.00002 -0.00004 2.05514 R16 2.63871 0.00004 -0.00103 -0.00024 -0.00126 2.63745 R17 2.05514 -0.00002 -0.00008 0.00005 -0.00003 2.05511 R18 2.63643 0.00000 0.00153 0.00029 0.00181 2.63824 R19 2.05518 -0.00003 -0.00003 0.00008 0.00005 2.05524 R20 2.04482 -0.00002 -0.00133 0.00040 -0.00093 2.04389 R21 2.77852 -0.00030 -0.00087 -0.00067 -0.00153 2.77699 R22 2.06414 0.00000 -0.00003 0.00007 0.00004 2.06419 R23 2.65405 0.00007 0.00132 0.00018 0.00149 2.65555 R24 2.65916 0.00018 0.00202 0.00096 0.00299 2.66214 R25 2.63551 0.00000 0.00085 0.00063 0.00146 2.63697 R26 2.04547 0.00022 -0.00256 -0.00006 -0.00262 2.04285 R27 2.63874 0.00034 -0.00031 -0.00022 -0.00052 2.63822 R28 2.05520 -0.00005 0.00013 -0.00003 0.00010 2.05530 R29 2.64011 -0.00002 -0.00010 0.00049 0.00040 2.64050 R30 2.05505 0.00000 -0.00015 0.00010 -0.00004 2.05501 R31 2.63258 -0.00002 -0.00124 -0.00037 -0.00160 2.63098 R32 2.05512 -0.00003 -0.00003 -0.00001 -0.00004 2.05508 R33 2.05790 0.00004 -0.00009 0.00016 0.00007 2.05798 A1 2.23724 -0.00006 0.00668 0.00091 0.00758 2.24482 A2 2.01559 0.00001 -0.00675 -0.00061 -0.00738 2.00821 A3 2.02611 0.00005 -0.00069 -0.00066 -0.00138 2.02474 A4 1.98426 -0.00028 -0.00498 -0.00152 -0.00648 1.97778 A5 2.14852 0.00002 0.00527 0.00158 0.00687 2.15539 A6 2.15038 0.00027 -0.00035 -0.00010 -0.00044 2.14994 A7 2.24055 0.00008 0.00270 -0.00537 -0.00266 2.23789 A8 2.01390 -0.00008 -0.00566 0.00241 -0.00324 2.01066 A9 2.02403 -0.00001 0.00328 0.00244 0.00573 2.02975 A10 2.29949 0.00039 0.00159 -0.00433 -0.00280 2.29670 A11 2.00271 -0.00012 -0.00028 0.00223 0.00189 2.00460 A12 1.97930 -0.00027 -0.00192 0.00165 -0.00033 1.97897 A13 2.03808 0.00007 -0.00541 0.00172 -0.00369 2.03438 A14 2.17026 0.00006 0.00577 -0.00180 0.00398 2.17424 A15 2.07304 -0.00014 0.00015 0.00004 0.00018 2.07322 A16 2.10980 0.00010 0.00075 -0.00024 0.00050 2.11031 A17 2.08201 -0.00002 0.00001 0.00026 0.00025 2.08225 A18 2.09126 -0.00008 -0.00056 -0.00006 -0.00065 2.09060 A19 2.09286 -0.00003 0.00000 0.00009 0.00007 2.09293 A20 2.09219 0.00001 0.00069 -0.00028 0.00035 2.09253 A21 2.09808 0.00002 -0.00046 0.00016 -0.00035 2.09772 A22 2.08728 -0.00002 -0.00064 0.00014 -0.00052 2.08676 A23 2.09743 0.00001 -0.00033 0.00008 -0.00030 2.09712 A24 2.09842 0.00001 0.00083 -0.00019 0.00059 2.09901 A25 2.10783 0.00002 0.00109 -0.00017 0.00092 2.10875 A26 2.09298 -0.00001 -0.00027 0.00016 -0.00011 2.09287 A27 2.08237 -0.00001 -0.00083 0.00001 -0.00082 2.08155 A28 2.09468 0.00006 -0.00107 0.00011 -0.00097 2.09371 A29 2.08780 -0.00002 -0.00044 -0.00111 -0.00154 2.08625 A30 2.10071 -0.00004 0.00149 0.00101 0.00251 2.10322 A31 2.29219 0.00031 0.01631 0.00114 0.01741 2.30960 A32 2.00618 -0.00003 -0.00499 -0.00144 -0.00647 1.99971 A33 1.98380 -0.00028 -0.01192 0.00016 -0.01180 1.97200 A34 2.16298 -0.00004 0.01644 0.00012 0.01656 2.17954 A35 2.04358 0.00018 -0.01477 0.00093 -0.01385 2.02973 A36 2.07452 -0.00014 -0.00102 -0.00111 -0.00214 2.07239 A37 2.09489 0.00011 -0.00252 0.00100 -0.00153 2.09337 A38 2.08901 -0.00004 0.00171 -0.00121 0.00052 2.08953 A39 2.09927 -0.00007 0.00075 0.00022 0.00099 2.10025 A40 2.10676 -0.00004 0.00338 -0.00045 0.00291 2.10968 A41 2.08360 -0.00001 -0.00291 0.00027 -0.00264 2.08096 A42 2.09280 0.00005 -0.00055 0.00021 -0.00036 2.09245 A43 2.08804 -0.00005 -0.00144 -0.00009 -0.00159 2.08645 A44 2.09819 -0.00001 0.00063 -0.00021 0.00034 2.09853 A45 2.09688 0.00006 0.00063 0.00033 0.00089 2.09777 A46 2.09259 0.00003 -0.00067 0.00035 -0.00034 2.09224 A47 2.09791 0.00001 0.00027 0.00006 0.00027 2.09818 A48 2.09262 -0.00004 0.00062 -0.00042 0.00014 2.09276 A49 2.10867 0.00010 0.00241 0.00029 0.00268 2.11134 A50 2.08213 0.00001 -0.00073 0.00010 -0.00069 2.08145 A51 2.09225 -0.00011 -0.00138 -0.00043 -0.00186 2.09039 D1 2.86608 -0.00014 -0.10328 -0.06520 -0.16847 2.69761 D2 -0.26711 -0.00037 -0.10246 -0.06064 -0.16309 -0.43020 D3 -0.17188 -0.00004 -0.09399 -0.06073 -0.15473 -0.32661 D4 2.97812 -0.00027 -0.09317 -0.05617 -0.14935 2.82877 D5 0.07016 0.00014 -0.00943 -0.00661 -0.01604 0.05411 D6 -3.01894 0.00004 0.00645 -0.00318 0.00329 -3.01565 D7 3.10759 0.00004 -0.01907 -0.01110 -0.03019 3.07740 D8 0.01849 -0.00006 -0.00319 -0.00767 -0.01085 0.00764 D9 2.76344 -0.00039 -0.12634 -0.07441 -0.20076 2.56268 D10 -0.26887 -0.00025 -0.13040 -0.06861 -0.19901 -0.46788 D11 -0.38657 -0.00016 -0.12712 -0.07896 -0.20608 -0.59265 D12 2.86431 -0.00002 -0.13117 -0.07317 -0.20434 2.65997 D13 0.05430 0.00010 -0.01923 -0.00748 -0.02672 0.02758 D14 -3.01988 0.00006 -0.00685 0.00149 -0.00534 -3.02523 D15 3.08607 -0.00003 -0.01564 -0.01331 -0.02896 3.05711 D16 0.01189 -0.00008 -0.00325 -0.00434 -0.00758 0.00431 D17 -2.46281 -0.00018 0.01834 0.02592 0.04425 -2.41855 D18 0.74440 -0.00007 0.00860 0.02667 0.03526 0.77965 D19 0.61208 -0.00013 0.00612 0.01706 0.02319 0.63527 D20 -2.46391 -0.00002 -0.00362 0.01781 0.01420 -2.44971 D21 -3.12710 0.00003 0.00102 -0.00098 0.00008 -3.12702 D22 0.03110 0.00011 -0.01162 0.00179 -0.00981 0.02129 D23 -0.04730 -0.00007 0.01044 -0.00176 0.00869 -0.03862 D24 3.11090 0.00001 -0.00220 0.00101 -0.00120 3.10970 D25 3.10579 -0.00005 0.00129 0.00139 0.00270 3.10849 D26 -0.03580 -0.00014 0.00371 0.00103 0.00476 -0.03104 D27 0.03103 0.00006 -0.00844 0.00209 -0.00635 0.02468 D28 -3.11056 -0.00003 -0.00602 0.00173 -0.00429 -3.11485 D29 0.03098 0.00008 -0.01197 0.00200 -0.00996 0.02102 D30 -3.12296 0.00003 0.00550 -0.00058 0.00493 -3.11803 D31 -3.12732 0.00000 0.00076 -0.00077 -0.00001 -3.12733 D32 0.00194 -0.00004 0.01822 -0.00335 0.01488 0.01681 D33 0.00201 -0.00008 0.01131 -0.00255 0.00875 0.01076 D34 3.13121 -0.00002 -0.00433 -0.00056 -0.00490 3.12631 D35 -3.12720 -0.00004 -0.00623 0.00004 -0.00619 -3.13339 D36 0.00200 0.00003 -0.02187 0.00202 -0.01984 -0.01784 D37 -0.01805 0.00008 -0.00945 0.00292 -0.00653 -0.02458 D38 3.12409 -0.00003 0.00064 -0.00174 -0.00110 3.12299 D39 3.13594 0.00002 0.00620 0.00093 0.00713 -3.14011 D40 -0.00511 -0.00009 0.01630 -0.00373 0.01257 0.00746 D41 0.00118 -0.00007 0.00809 -0.00271 0.00539 0.00657 D42 -3.14041 0.00002 0.00564 -0.00234 0.00331 -3.13710 D43 -3.14095 0.00004 -0.00194 0.00193 -0.00001 -3.14096 D44 0.00065 0.00013 -0.00439 0.00229 -0.00209 -0.00144 D45 0.77008 -0.00015 -0.06623 0.00813 -0.05812 0.71196 D46 -2.44198 -0.00029 -0.05480 0.00693 -0.04788 -2.48986 D47 -2.42348 -0.00006 -0.08183 0.00470 -0.07711 -2.50059 D48 0.64765 -0.00019 -0.07040 0.00350 -0.06688 0.58077 D49 3.09800 -0.00004 0.00039 0.00207 0.00257 3.10057 D50 -0.03831 -0.00019 0.00648 -0.00058 0.00599 -0.03232 D51 0.02805 0.00008 -0.01072 0.00321 -0.00748 0.02056 D52 -3.10827 -0.00007 -0.00463 0.00057 -0.00406 -3.11232 D53 -3.12166 0.00005 -0.00275 -0.00073 -0.00335 -3.12502 D54 0.03734 0.00011 -0.02017 0.00226 -0.01782 0.01952 D55 -0.04683 -0.00007 0.00888 -0.00182 0.00705 -0.03977 D56 3.11218 -0.00001 -0.00853 0.00116 -0.00742 3.10476 D57 0.00528 -0.00010 0.01507 -0.00424 0.01086 0.01614 D58 3.14086 0.00006 0.00011 0.00152 0.00164 -3.14069 D59 3.14157 0.00005 0.00894 -0.00159 0.00741 -3.13421 D60 -0.00605 0.00021 -0.00602 0.00418 -0.00181 -0.00786 D61 -0.02063 0.00010 -0.01735 0.00377 -0.01360 -0.03423 D62 3.13395 0.00003 0.00385 0.00125 0.00506 3.13901 D63 3.12702 -0.00006 -0.00232 -0.00202 -0.00432 3.12270 D64 -0.00159 -0.00013 0.01888 -0.00455 0.01434 0.01275 D65 0.00204 -0.00009 0.01538 -0.00234 0.01301 0.01505 D66 -3.12720 -0.00004 -0.00119 -0.00123 -0.00243 -3.12963 D67 3.13066 -0.00002 -0.00581 0.00018 -0.00565 3.12501 D68 0.00142 0.00003 -0.02237 0.00129 -0.02109 -0.01967 D69 0.03196 0.00007 -0.01131 0.00142 -0.00988 0.02207 D70 -3.12714 0.00002 0.00621 -0.00157 0.00467 -3.12247 D71 -3.12195 0.00003 0.00520 0.00032 0.00550 -3.11645 D72 0.00213 -0.00003 0.02273 -0.00267 0.02006 0.02219 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 1.114790 0.001800 NO RMS Displacement 0.339074 0.001200 NO Predicted change in Energy=-1.523404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450961 0.556929 0.611888 2 6 0 -0.666908 -0.053594 1.944877 3 6 0 0.568791 -0.616606 2.539584 4 6 0 0.918059 -0.676313 3.848147 5 6 0 0.212413 -0.252887 5.067475 6 6 0 0.988135 0.385452 6.054490 7 6 0 0.416037 0.807934 7.251435 8 6 0 -0.940616 0.577075 7.495261 9 6 0 -1.708638 -0.088524 6.538689 10 6 0 -1.145464 -0.500476 5.329468 11 1 0 -1.746429 -1.012243 4.590044 12 1 0 -2.760800 -0.286555 6.729938 13 1 0 -1.388285 0.892715 8.434757 14 1 0 1.025779 1.318825 7.993007 15 1 0 2.048419 0.554568 5.872362 16 1 0 1.932027 -1.035506 4.036695 17 1 0 1.325663 -0.933328 1.823205 18 8 0 -1.772257 -0.104014 2.503085 19 6 0 -1.344075 0.730947 -0.394548 20 6 0 -2.782510 0.449686 -0.500757 21 6 0 -3.724239 0.683563 0.515703 22 6 0 -5.075820 0.423167 0.286273 23 6 0 -5.509184 -0.087496 -0.938665 24 6 0 -4.582555 -0.302371 -1.962198 25 6 0 -3.235429 -0.023608 -1.747922 26 1 0 -2.517313 -0.174771 -2.552566 27 1 0 -4.909815 -0.689261 -2.924422 28 1 0 -6.564755 -0.288856 -1.105408 29 1 0 -5.794861 0.609167 1.080815 30 1 0 -3.397459 1.072563 1.469915 31 1 0 -0.910716 1.096051 -1.328392 32 1 0 0.583699 0.805000 0.380326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481968 0.000000 3 C 2.476508 1.482434 0.000000 4 C 3.724040 2.553887 1.355688 0.000000 5 C 4.576912 3.250160 2.578668 1.471050 0.000000 6 C 5.632257 4.452061 3.678930 2.449532 1.408339 7 C 6.700617 5.484028 4.924854 3.746650 2.436490 8 C 6.900797 5.592802 5.316194 4.281016 2.812909 9 C 6.093056 4.710577 4.632320 3.805792 2.425267 10 C 4.884261 3.447344 3.276524 2.546245 1.404910 11 H 4.468363 3.013517 3.117877 2.786173 2.154443 12 H 6.593736 5.228333 5.362292 4.689418 3.406599 13 H 7.885976 6.598063 6.392282 5.368247 3.900414 14 H 7.565855 6.428733 5.804701 4.601309 3.419149 15 H 5.824044 4.813315 3.829929 2.624925 2.161190 16 H 4.465847 3.477689 2.067663 1.092109 2.152226 17 H 2.616209 2.181530 1.089205 2.081486 3.496800 18 O 2.399853 1.239329 2.396787 3.061783 3.246101 19 C 1.356778 2.558704 3.752877 5.009799 5.764050 20 C 2.585653 3.272642 4.648857 5.820227 6.361476 21 C 3.277139 3.454448 4.921040 5.874128 6.090386 22 C 4.638236 4.734635 6.166049 7.058497 7.161169 23 C 5.329646 5.635921 7.022817 8.035529 8.296852 24 C 4.943115 5.537094 6.848441 8.009787 8.509434 25 C 3.695807 4.498329 5.762503 6.999534 7.641323 26 H 3.849540 4.864738 5.970699 7.281651 8.094599 27 H 5.825792 6.489715 7.737943 8.934874 9.502529 28 H 6.406476 6.644110 8.017535 8.982224 9.167104 29 H 5.364689 5.242305 6.642785 7.373865 7.261125 30 H 3.111903 2.991610 4.441691 5.228600 5.265969 31 H 2.065602 3.477846 4.481448 5.769077 6.632358 32 H 1.088890 2.179225 2.585262 3.785745 4.819372 6 7 8 9 10 6 C 0.000000 7 C 1.392287 0.000000 8 C 2.415082 1.397589 0.000000 9 C 2.780590 2.413688 1.395676 0.000000 10 C 2.421316 2.800746 2.427702 1.396096 0.000000 11 H 3.402351 3.882307 3.408160 2.156827 1.081579 12 H 3.868118 3.400318 2.155145 1.087584 2.148578 13 H 3.401524 2.159403 1.087515 2.158826 3.412149 14 H 2.151849 1.087531 2.159780 3.401868 3.888263 15 H 1.089024 2.151908 3.401270 3.869500 3.407160 16 H 2.642263 4.003880 4.776419 4.517875 3.380603 17 H 4.444870 5.772788 6.292023 5.670666 4.311347 18 O 4.524579 5.307269 5.106597 4.036135 2.922070 19 C 6.866488 7.846335 7.901617 6.991009 5.858345 20 C 7.562615 8.393778 8.206407 7.141195 6.129784 21 C 7.278290 7.907430 7.514928 6.398057 5.587877 22 C 8.369306 8.878176 8.312227 7.119863 6.460234 23 C 9.557356 10.148290 9.614811 8.387788 7.648667 24 C 9.786366 10.540860 10.172546 8.976091 8.063575 25 C 8.881635 9.747466 9.542716 8.426341 7.394918 26 H 9.310393 10.280500 10.198533 9.127558 8.007154 27 H 10.796373 11.582502 11.221762 10.007941 9.073736 28 H 10.429045 10.944005 10.312725 9.058379 8.415530 29 H 8.414067 8.757358 8.044243 6.853640 6.395252 30 H 6.381527 6.930999 6.525825 5.467423 4.737308 31 H 7.656209 8.686582 8.838953 7.995678 6.850629 32 H 5.704009 6.873154 7.279958 6.631638 5.402618 11 12 13 14 15 11 H 0.000000 12 H 2.476836 0.000000 13 H 4.305688 2.486139 0.000000 14 H 4.969826 4.302415 2.490867 0.000000 15 H 4.301175 4.956966 4.300134 2.475281 0.000000 16 H 3.719917 5.462336 5.838276 4.692182 2.431369 17 H 4.135139 6.418218 7.376487 6.574844 4.374000 18 O 2.276169 4.344746 6.027076 6.323980 5.136469 19 C 5.295918 7.334897 8.830898 8.735725 7.128414 20 C 5.396939 7.268113 9.054477 9.348930 7.997844 21 C 4.836088 6.362866 8.259047 8.881234 7.876168 22 C 5.627405 6.883591 8.956349 9.870433 9.054083 23 C 6.751304 8.148663 10.286092 11.156086 10.194101 24 C 7.174915 8.881006 10.942041 11.540702 10.299732 25 C 6.585160 8.495205 10.389348 10.716609 9.290967 26 H 7.232738 9.286369 11.096644 11.224680 9.610268 27 H 8.159566 9.898843 11.997282 12.587849 11.284836 28 H 7.495181 8.709921 10.918183 11.957509 11.116988 29 H 5.597630 6.474598 8.577807 9.736690 9.191243 30 H 4.099698 5.469952 7.251079 7.885202 7.021926 31 H 6.338076 8.382785 9.776938 9.523031 7.803880 32 H 5.143306 7.259114 8.292785 7.642798 5.689515 16 17 18 19 20 16 H 0.000000 17 H 2.297314 0.000000 18 O 4.115988 3.278278 0.000000 19 C 5.786978 3.849122 3.045780 0.000000 20 C 6.709778 4.918395 3.217182 1.469518 0.000000 21 C 6.880838 5.461264 2.894858 2.548721 1.405255 22 C 8.081046 6.721697 4.013191 3.805806 2.424745 23 C 9.001365 7.420141 5.080408 4.279491 2.813375 24 C 8.886168 7.045170 5.279761 3.743397 2.437532 25 C 7.822297 5.863796 4.496487 2.445034 1.408746 26 H 7.997240 5.872925 5.110746 2.617987 2.161064 27 H 9.766670 7.840964 6.296397 4.596928 3.420056 28 H 9.959620 8.441020 6.001952 5.366640 3.900824 29 H 8.434867 7.323408 4.325832 4.690525 3.406034 30 H 6.279788 5.143569 2.256780 2.794514 2.156313 31 H 6.434973 4.364898 4.106413 1.092322 2.146248 32 H 4.309812 2.377855 3.298930 2.078997 3.497702 21 22 23 24 25 21 C 0.000000 22 C 1.395426 0.000000 23 C 2.428116 1.396086 0.000000 24 C 2.801564 2.413574 1.397294 0.000000 25 C 2.421368 2.779315 2.414320 1.392254 0.000000 26 H 3.407005 3.868139 3.400528 2.151754 1.089034 27 H 3.889047 3.402002 2.159767 1.087501 2.151933 28 H 3.412057 2.158862 1.087465 2.159488 3.401116 29 H 2.147641 1.087619 2.155285 3.400076 3.866892 30 H 1.081031 2.153977 3.406814 3.882563 3.403281 31 H 3.389210 4.517522 4.764303 3.979912 2.614179 32 H 4.311775 5.673164 6.297580 5.779608 4.449918 26 27 28 29 30 26 H 0.000000 27 H 2.475287 0.000000 28 H 4.299892 2.491578 0.000000 29 H 4.955638 4.302458 2.485711 0.000000 30 H 4.302425 4.970054 4.303199 2.472584 0.000000 31 H 2.386366 4.661270 5.825448 5.467743 3.743657 32 H 4.379279 6.582771 7.382705 6.419896 4.136232 31 32 31 H 0.000000 32 H 2.288604 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056395 1.919931 -0.554710 2 6 0 -0.011917 1.128310 0.099719 3 6 0 -1.123530 1.959852 0.619780 4 6 0 -2.440248 1.646559 0.697183 5 6 0 -3.175811 0.423999 0.339018 6 6 0 -4.413696 0.600842 -0.308890 7 6 0 -5.193266 -0.493788 -0.672924 8 6 0 -4.760523 -1.788353 -0.372773 9 6 0 -3.553049 -1.971476 0.302790 10 6 0 -2.758441 -0.879397 0.656404 11 1 0 -1.821598 -1.027494 1.176217 12 1 0 -3.219307 -2.975494 0.554589 13 1 0 -5.373062 -2.645480 -0.642623 14 1 0 -6.136181 -0.338964 -1.192215 15 1 0 -4.759310 1.609190 -0.531957 16 1 0 -3.089253 2.465978 1.013482 17 1 0 -0.854549 2.982205 0.882099 18 8 0 0.024539 -0.104999 0.216153 19 6 0 2.366803 1.605906 -0.713029 20 6 0 3.146253 0.408914 -0.367849 21 6 0 2.701707 -0.914151 -0.531005 22 6 0 3.548036 -1.977352 -0.213919 23 6 0 4.831720 -1.747227 0.284334 24 6 0 5.289671 -0.435063 0.429036 25 6 0 4.458774 0.630462 0.093421 26 1 0 4.823712 1.651981 0.189928 27 1 0 6.291756 -0.243503 0.805584 28 1 0 5.481760 -2.583606 0.530295 29 1 0 3.192396 -2.996733 -0.345432 30 1 0 1.706892 -1.102431 -0.909847 31 1 0 2.980758 2.411422 -1.122137 32 1 0 0.766400 2.925108 -0.856710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0104178 0.1768192 0.1556201 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1107.1715247187 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.65D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001030 -0.001219 -0.001869 Ang= -0.28 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) = -726.733472711 A.U. after 16 cycles NFock= 16 Conv=0.85D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1545789130 words. Actual scratch disk usage= 1532318922 words. GetIJB would need an additional 58552310 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1176099909D+00 E2= -0.3124301390D+00 alpha-beta T2 = 0.6137247511D+00 E2= -0.1698658650D+01 beta-beta T2 = 0.1176099909D+00 E2= -0.3124301390D+00 ANorm= 0.1359759072D+01 E2 = -0.2323518928D+01 EUMP2 = -0.72905699163854D+03 IDoAtm=11111111111111111111111111111111 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=3.43D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.30D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.19D-04 Max=9.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.01D-05 Max=1.81D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.19D-05 Max=1.67D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=5.44D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.58D-06 Max=1.94D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.67D-06 Max=4.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.67D-07 Max=2.13D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.19D-07 Max=5.96D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.14D-08 Max=9.65D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.49D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.87D-09 Max=2.43D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.54D-09 Max=1.21D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.56D-10 Max=4.13D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.77D-10 Max=6.86D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.85D-11 Max=2.30D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.13D-11 Max=8.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000527101 0.000154972 -0.000453369 2 6 -0.001609026 -0.000504002 -0.000141810 3 6 0.000772344 -0.000501521 0.001091376 4 6 0.000002758 0.000342306 -0.000239257 5 6 0.000442551 0.000186991 -0.000508443 6 6 0.000068066 -0.000745535 0.000518026 7 6 -0.000324225 0.000822416 -0.000211834 8 6 0.000445343 -0.000760294 0.000501325 9 6 -0.000476689 0.000425088 -0.000741265 10 6 0.000306079 0.000467839 0.000205515 11 1 -0.000392030 -0.000200144 -0.000790187 12 1 0.000064336 -0.000162061 0.000084531 13 1 -0.000102093 0.000243965 -0.000172260 14 1 0.000090592 -0.000288564 0.000102276 15 1 -0.000060030 0.000220303 -0.000106159 16 1 0.000006937 -0.000070665 -0.000025457 17 1 0.000099764 0.000115059 -0.000201064 18 8 0.000267734 0.000466449 0.000713608 19 6 0.000067976 -0.000154530 0.000071159 20 6 0.000702079 -0.000319326 -0.000293159 21 6 -0.000307545 0.000119033 -0.000805429 22 6 0.000103026 -0.001073072 0.000811216 23 6 -0.000136064 0.001121806 -0.000463957 24 6 0.000021174 -0.000891273 0.000276679 25 6 -0.000428581 0.000728223 -0.000218261 26 1 0.000019017 -0.000344225 0.000093302 27 1 -0.000012016 0.000295128 -0.000101437 28 1 0.000032890 -0.000302980 0.000106718 29 1 -0.000022641 0.000236575 -0.000146726 30 1 0.000581943 0.000090685 0.000733147 31 1 0.000123903 0.000185156 0.000171004 32 1 0.000179528 0.000096200 0.000140192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609026 RMS 0.000455361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003379893 RMS 0.000642323 Search for a local minimum. Step number 18 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 17 18 DE= -4.40D-05 DEPred=-1.52D-04 R= 2.89D-01 Trust test= 2.89D-01 RLast= 5.42D-01 DXMaxT set to 8.60D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00170 0.00238 0.01380 0.02468 0.02482 Eigenvalues --- 0.02488 0.02519 0.02556 0.02570 0.02654 Eigenvalues --- 0.02681 0.02702 0.02708 0.02751 0.02772 Eigenvalues --- 0.02780 0.02784 0.02786 0.02808 0.02840 Eigenvalues --- 0.02855 0.02906 0.02919 0.02990 0.03024 Eigenvalues --- 0.03064 0.03146 0.03246 0.03995 0.15431 Eigenvalues --- 0.15976 0.15988 0.15990 0.15996 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16022 0.16044 Eigenvalues --- 0.16069 0.16264 0.16637 0.20970 0.21791 Eigenvalues --- 0.21998 0.22007 0.22028 0.22226 0.23315 Eigenvalues --- 0.23541 0.24315 0.24705 0.25278 0.26575 Eigenvalues --- 0.32034 0.32352 0.32903 0.32955 0.33060 Eigenvalues --- 0.33217 0.33416 0.33595 0.34008 0.34068 Eigenvalues --- 0.34209 0.34440 0.35197 0.42773 0.44115 Eigenvalues --- 0.47425 0.48899 0.48988 0.50030 0.50142 Eigenvalues --- 0.50547 0.51341 0.51646 0.53163 0.54401 Eigenvalues --- 0.55064 0.55466 0.56379 0.56804 0.57588 Eigenvalues --- 0.59049 0.60612 0.69161 0.91906 1.11664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.26359203D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46051 0.99510 -1.61133 1.57465 -0.41892 Iteration 1 RMS(Cart)= 0.22060078 RMS(Int)= 0.00706829 Iteration 2 RMS(Cart)= 0.02088658 RMS(Int)= 0.00005961 Iteration 3 RMS(Cart)= 0.00019358 RMS(Int)= 0.00002846 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80051 0.00011 0.00315 -0.00106 0.00209 2.80261 R2 2.56394 -0.00070 -0.00047 0.00017 -0.00030 2.56364 R3 2.05770 0.00016 -0.00033 0.00017 -0.00016 2.05754 R4 2.80139 0.00055 0.00058 0.00043 0.00101 2.80241 R5 2.34199 0.00006 -0.00051 0.00017 -0.00034 2.34165 R6 2.56188 -0.00134 0.00133 0.00001 0.00134 2.56322 R7 2.05830 0.00017 -0.00043 0.00006 -0.00037 2.05793 R8 2.77988 -0.00090 -0.00277 -0.00029 -0.00306 2.77682 R9 2.06379 0.00003 0.00021 0.00004 0.00026 2.06405 R10 2.66137 -0.00001 0.00021 0.00022 0.00043 2.66181 R11 2.65490 -0.00014 0.00089 0.00004 0.00092 2.65582 R12 2.63104 0.00017 0.00035 -0.00004 0.00031 2.63135 R13 2.05796 -0.00001 0.00008 0.00001 0.00009 2.05805 R14 2.64106 0.00012 -0.00037 -0.00009 -0.00046 2.64060 R15 2.05514 -0.00002 -0.00013 0.00005 -0.00007 2.05506 R16 2.63745 0.00028 0.00117 -0.00008 0.00109 2.63853 R17 2.05511 -0.00004 -0.00006 0.00003 -0.00003 2.05508 R18 2.63824 -0.00034 -0.00136 -0.00020 -0.00156 2.63667 R19 2.05524 -0.00002 -0.00015 0.00006 -0.00009 2.05515 R20 2.04389 0.00085 0.00049 0.00040 0.00089 2.04478 R21 2.77699 -0.00048 -0.00023 -0.00055 -0.00078 2.77621 R22 2.06419 -0.00004 0.00006 -0.00005 0.00001 2.06420 R23 2.65555 -0.00011 -0.00034 0.00028 -0.00006 2.65549 R24 2.66214 0.00008 -0.00132 0.00044 -0.00089 2.66126 R25 2.63697 -0.00008 -0.00116 0.00003 -0.00113 2.63584 R26 2.04285 0.00086 0.00226 -0.00016 0.00210 2.04495 R27 2.63822 0.00013 0.00173 -0.00065 0.00108 2.63930 R28 2.05530 -0.00005 -0.00027 0.00007 -0.00020 2.05510 R29 2.64050 0.00013 -0.00061 0.00019 -0.00041 2.64009 R30 2.05501 0.00001 0.00001 0.00004 0.00005 2.05506 R31 2.63098 0.00014 0.00106 -0.00027 0.00079 2.63177 R32 2.05508 -0.00001 -0.00007 0.00002 -0.00005 2.05503 R33 2.05798 -0.00001 0.00011 -0.00004 0.00007 2.05805 A1 2.24482 -0.00118 -0.00406 0.00315 -0.00093 2.24389 A2 2.00821 0.00046 0.00376 -0.00155 0.00219 2.01039 A3 2.02474 0.00074 0.00037 -0.00127 -0.00092 2.02382 A4 1.97778 0.00095 0.00284 0.00005 0.00287 1.98064 A5 2.15539 0.00005 -0.00420 0.00053 -0.00370 2.15169 A6 2.14994 -0.00099 0.00140 -0.00046 0.00092 2.15085 A7 2.23789 -0.00289 0.00363 0.00088 0.00451 2.24240 A8 2.01066 0.00133 0.00050 -0.00055 -0.00004 2.01061 A9 2.02975 0.00157 -0.00434 -0.00020 -0.00454 2.02522 A10 2.29670 -0.00338 0.00728 -0.00030 0.00704 2.30373 A11 2.00460 0.00170 -0.00318 0.00015 -0.00297 2.00163 A12 1.97897 0.00170 -0.00282 0.00009 -0.00268 1.97629 A13 2.03438 0.00180 0.00169 0.00030 0.00202 2.03640 A14 2.17424 -0.00206 -0.00073 -0.00032 -0.00102 2.17322 A15 2.07322 0.00027 -0.00166 0.00013 -0.00151 2.07171 A16 2.11031 -0.00029 0.00090 -0.00025 0.00066 2.11097 A17 2.08225 0.00014 -0.00045 0.00005 -0.00039 2.08187 A18 2.09060 0.00015 -0.00060 0.00020 -0.00038 2.09022 A19 2.09293 -0.00001 -0.00035 0.00010 -0.00024 2.09269 A20 2.09253 -0.00003 -0.00007 -0.00020 -0.00025 2.09228 A21 2.09772 0.00004 0.00031 0.00011 0.00044 2.09817 A22 2.08676 0.00011 -0.00006 0.00007 0.00003 2.08679 A23 2.09712 0.00000 0.00030 0.00012 0.00044 2.09756 A24 2.09901 -0.00010 -0.00009 -0.00018 -0.00024 2.09876 A25 2.10875 -0.00020 -0.00025 0.00000 -0.00024 2.10851 A26 2.09287 0.00009 -0.00023 0.00014 -0.00008 2.09279 A27 2.08155 0.00011 0.00046 -0.00014 0.00033 2.08188 A28 2.09371 0.00012 0.00120 -0.00005 0.00116 2.09487 A29 2.08625 -0.00024 0.00130 -0.00044 0.00086 2.08711 A30 2.10322 0.00012 -0.00252 0.00049 -0.00203 2.10119 A31 2.30960 -0.00194 -0.00527 0.00167 -0.00354 2.30605 A32 1.99971 0.00079 0.00319 -0.00203 0.00122 2.00093 A33 1.97200 0.00115 0.00300 0.00017 0.00323 1.97523 A34 2.17954 -0.00162 -0.00884 0.00101 -0.00780 2.17175 A35 2.02973 0.00160 0.00831 -0.00055 0.00782 2.03755 A36 2.07239 0.00002 -0.00047 -0.00021 -0.00065 2.07173 A37 2.09337 0.00025 0.00194 0.00001 0.00195 2.09531 A38 2.08953 -0.00044 0.00007 -0.00096 -0.00087 2.08866 A39 2.10025 0.00019 -0.00199 0.00094 -0.00104 2.09921 A40 2.10968 -0.00022 -0.00175 0.00014 -0.00159 2.10809 A41 2.08096 0.00014 0.00126 0.00007 0.00135 2.08231 A42 2.09245 0.00008 0.00052 -0.00019 0.00034 2.09279 A43 2.08645 0.00006 0.00032 0.00008 0.00043 2.08688 A44 2.09853 -0.00003 -0.00034 0.00015 -0.00016 2.09837 A45 2.09777 -0.00002 0.00022 -0.00018 0.00008 2.09785 A46 2.09224 0.00005 0.00025 0.00006 0.00033 2.09257 A47 2.09818 0.00001 0.00002 0.00005 0.00010 2.09828 A48 2.09276 -0.00005 -0.00039 -0.00010 -0.00047 2.09229 A49 2.11134 -0.00015 -0.00046 -0.00001 -0.00046 2.11088 A50 2.08145 0.00011 0.00041 -0.00010 0.00034 2.08178 A51 2.09039 0.00004 -0.00011 0.00010 0.00002 2.09041 D1 2.69761 0.00030 0.12287 -0.00493 0.11793 2.81554 D2 -0.43020 -0.00014 0.11991 -0.01471 0.10521 -0.32499 D3 -0.32661 0.00003 0.12251 -0.00829 0.11421 -0.21240 D4 2.82877 -0.00041 0.11955 -0.01807 0.10148 2.93025 D5 0.05411 -0.00022 0.02566 -0.00383 0.02184 0.07595 D6 -3.01565 -0.00051 0.00154 -0.00002 0.00151 -3.01414 D7 3.07740 0.00003 0.02622 -0.00046 0.02577 3.10316 D8 0.00764 -0.00025 0.00209 0.00335 0.00544 0.01307 D9 2.56268 0.00019 0.15715 -0.01355 0.14359 2.70628 D10 -0.46788 -0.00013 0.15977 -0.01504 0.14472 -0.32316 D11 -0.59265 0.00065 0.16007 -0.00380 0.15627 -0.43637 D12 2.65997 0.00032 0.16268 -0.00528 0.15740 2.81737 D13 0.02758 -0.00019 0.03172 -0.00185 0.02988 0.05746 D14 -3.02523 -0.00065 0.00657 -0.00103 0.00554 -3.01969 D15 3.05711 0.00013 0.02936 -0.00037 0.02900 3.08611 D16 0.00431 -0.00034 0.00421 0.00045 0.00465 0.00896 D17 -2.41855 -0.00088 -0.07650 -0.00250 -0.07900 -2.49755 D18 0.77965 -0.00104 -0.06422 -0.00481 -0.06902 0.71063 D19 0.63527 -0.00042 -0.05164 -0.00331 -0.05495 0.58032 D20 -2.44971 -0.00058 -0.03935 -0.00561 -0.04497 -2.49468 D21 -3.12702 -0.00004 0.00348 -0.00218 0.00128 -3.12574 D22 0.02129 0.00007 0.01365 -0.00212 0.01151 0.03280 D23 -0.03862 0.00004 -0.00805 -0.00003 -0.00808 -0.04670 D24 3.10970 0.00014 0.00212 0.00003 0.00215 3.11185 D25 3.10849 0.00019 -0.00590 0.00281 -0.00311 3.10538 D26 -0.03104 0.00002 -0.01704 0.00575 -0.01130 -0.04234 D27 0.02468 -0.00002 0.00650 0.00045 0.00695 0.03162 D28 -3.11485 -0.00019 -0.00464 0.00339 -0.00124 -3.11609 D29 0.02102 0.00008 0.01069 -0.00033 0.01035 0.03136 D30 -3.11803 -0.00011 -0.00105 -0.00193 -0.00298 -3.12101 D31 -3.12733 -0.00002 0.00047 -0.00040 0.00007 -3.12726 D32 0.01681 -0.00022 -0.01126 -0.00200 -0.01327 0.00355 D33 0.01076 -0.00022 -0.01158 0.00028 -0.01130 -0.00054 D34 3.12631 0.00006 0.00167 0.00081 0.00248 3.12879 D35 -3.13339 -0.00002 0.00020 0.00189 0.00208 -3.13131 D36 -0.01784 0.00025 0.01344 0.00242 0.01586 -0.00198 D37 -0.02458 0.00023 0.01020 0.00013 0.01033 -0.01425 D38 3.12299 0.00009 0.00022 -0.00047 -0.00025 3.12274 D39 -3.14011 -0.00005 -0.00306 -0.00041 -0.00346 3.13962 D40 0.00746 -0.00019 -0.01303 -0.00101 -0.01404 -0.00658 D41 0.00657 -0.00011 -0.00773 -0.00050 -0.00823 -0.00166 D42 -3.13710 0.00006 0.00349 -0.00347 0.00002 -3.13708 D43 -3.14096 0.00003 0.00218 0.00010 0.00228 -3.13868 D44 -0.00144 0.00020 0.01340 -0.00287 0.01053 0.00909 D45 0.71196 -0.00055 0.00079 -0.01091 -0.01011 0.70185 D46 -2.48986 -0.00044 -0.01540 -0.00614 -0.02155 -2.51141 D47 -2.50059 -0.00027 0.02467 -0.01474 0.00993 -2.49066 D48 0.58077 -0.00017 0.00848 -0.00997 -0.00151 0.57927 D49 3.10057 0.00023 -0.00710 0.00519 -0.00204 3.09853 D50 -0.03232 -0.00001 -0.01990 0.00655 -0.01345 -0.04577 D51 0.02056 0.00007 0.00903 0.00032 0.00934 0.02990 D52 -3.11232 -0.00016 -0.00378 0.00168 -0.00207 -3.11440 D53 -3.12502 -0.00002 0.00693 -0.00363 0.00315 -3.12186 D54 0.01952 0.00013 0.01848 -0.00227 0.01609 0.03560 D55 -0.03977 0.00002 -0.00878 0.00088 -0.00788 -0.04765 D56 3.10476 0.00017 0.00278 0.00224 0.00505 3.10981 D57 0.01614 -0.00024 -0.01192 -0.00158 -0.01353 0.00261 D58 -3.14069 0.00003 0.00282 -0.00061 0.00221 -3.13848 D59 -3.13421 -0.00001 0.00096 -0.00296 -0.00205 -3.13626 D60 -0.00786 0.00026 0.01571 -0.00199 0.01369 0.00584 D61 -0.03423 0.00033 0.01425 0.00162 0.01589 -0.01834 D62 3.13901 0.00001 -0.00144 -0.00004 -0.00146 3.13755 D63 3.12270 0.00006 -0.00057 0.00064 0.00006 3.12275 D64 0.01275 -0.00026 -0.01627 -0.00102 -0.01730 -0.00455 D65 0.01505 -0.00025 -0.01382 -0.00041 -0.01420 0.00084 D66 -3.12963 -0.00007 -0.00122 0.00062 -0.00060 -3.13023 D67 3.12501 0.00007 0.00187 0.00125 0.00314 3.12815 D68 -0.01967 0.00025 0.01447 0.00229 0.01674 -0.00293 D69 0.02207 0.00008 0.01128 -0.00084 0.01042 0.03249 D70 -3.12247 -0.00008 -0.00033 -0.00220 -0.00258 -3.12505 D71 -3.11645 -0.00011 -0.00128 -0.00187 -0.00314 -3.11959 D72 0.02219 -0.00026 -0.01288 -0.00323 -0.01614 0.00606 Item Value Threshold Converged? Maximum Force 0.003380 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.665593 0.001800 NO RMS Displacement 0.220272 0.001200 NO Predicted change in Energy=-1.197094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357660 0.432866 0.469326 2 6 0 -0.542322 -0.025895 1.867521 3 6 0 0.718032 -0.457032 2.519312 4 6 0 1.016572 -0.487631 3.842093 5 6 0 0.218089 -0.183102 5.037462 6 6 0 0.889034 0.450539 6.101601 7 6 0 0.222666 0.762831 7.283696 8 6 0 -1.121192 0.412906 7.439156 9 6 0 -1.785151 -0.248139 6.403928 10 6 0 -1.127997 -0.548258 5.210257 11 1 0 -1.650317 -1.057071 4.410806 12 1 0 -2.826040 -0.538745 6.525724 13 1 0 -1.642740 0.643965 8.365036 14 1 0 0.752756 1.269372 8.086854 15 1 0 1.940050 0.712379 5.988104 16 1 0 2.056266 -0.733229 4.069509 17 1 0 1.536814 -0.686759 1.839045 18 8 0 -1.643084 -0.048125 2.436132 19 6 0 -1.289005 0.560865 -0.508748 20 6 0 -2.747388 0.383689 -0.510071 21 6 0 -3.599327 0.800216 0.526923 22 6 0 -4.978833 0.631996 0.407724 23 6 0 -5.531745 0.048338 -0.734329 24 6 0 -4.694208 -0.351594 -1.778553 25 6 0 -3.317768 -0.167212 -1.673865 26 1 0 -2.668164 -0.465532 -2.495510 27 1 0 -5.114283 -0.797486 -2.677062 28 1 0 -6.608310 -0.081854 -0.816119 29 1 0 -5.627116 0.961384 1.216377 30 1 0 -3.179372 1.248963 1.417595 31 1 0 -0.884222 0.800400 -1.494625 32 1 0 0.675893 0.594190 0.167261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483076 0.000000 3 C 2.480216 1.482971 0.000000 4 C 3.756513 2.557789 1.356397 0.000000 5 C 4.645295 3.263657 2.581871 1.469428 0.000000 6 C 5.768629 4.494797 3.699422 2.449858 1.408567 7 C 6.846992 5.526504 4.942956 3.746809 2.437290 8 C 7.011556 5.618786 5.323946 4.280171 2.813723 9 C 6.141743 4.708822 4.625993 3.803947 2.425785 10 C 4.902291 3.433622 3.264557 2.544548 1.405398 11 H 4.407510 2.959607 3.089802 2.785676 2.155796 12 H 6.611875 5.213178 5.349622 4.687233 3.407070 13 H 8.002389 6.623996 6.399838 5.367445 3.901214 14 H 7.743352 6.483443 5.829168 4.601592 3.419699 15 H 5.984523 4.866870 3.859193 2.626442 2.161194 16 H 4.488668 3.478755 2.066463 1.092246 2.149063 17 H 2.592050 2.181825 1.089010 2.079064 3.496080 18 O 2.398332 1.239149 2.397705 3.040339 3.201421 19 C 1.356619 2.558999 3.772725 5.034367 5.795279 20 C 2.583106 3.268489 4.679007 5.819616 6.315887 21 C 3.262924 3.438742 4.918320 5.827129 5.990371 22 C 4.625872 4.716615 6.172443 6.999524 7.007628 23 C 5.326143 5.627564 7.064084 8.006957 8.150320 24 C 4.947119 5.535169 6.911953 8.013937 8.403398 25 C 3.703458 4.501610 5.827041 7.022462 7.585805 26 H 3.864686 4.873245 6.051018 7.330960 8.071919 27 H 5.834294 6.492412 7.818830 8.954484 9.398166 28 H 6.402182 6.633345 8.058607 8.944408 8.993018 29 H 5.348325 5.220520 6.631021 7.289213 7.076507 30 H 3.086631 2.963398 4.394764 5.147805 5.166912 31 H 2.066265 3.479035 4.501115 5.809699 6.697053 32 H 1.088806 2.181613 2.576622 3.845879 4.953041 6 7 8 9 10 6 C 0.000000 7 C 1.392452 0.000000 8 C 2.414846 1.397344 0.000000 9 C 2.780435 2.413998 1.396252 0.000000 10 C 2.420847 2.800428 2.427318 1.395268 0.000000 11 H 3.402936 3.882474 3.407595 2.155246 1.082049 12 H 3.867860 3.400475 2.155575 1.087536 2.147997 13 H 3.401534 2.159436 1.087499 2.159183 3.411595 14 H 2.151811 1.087493 2.159798 3.402359 3.887906 15 H 1.089071 2.151862 3.400947 3.869448 3.406929 16 H 2.625478 3.991401 4.771204 4.521207 3.387485 17 H 4.458973 5.785544 6.295673 5.662685 4.299474 18 O 4.482850 5.257143 5.051254 3.975373 2.865522 19 C 6.960800 7.940285 7.951052 6.977517 5.827787 20 C 7.546008 8.349119 8.113913 7.009172 6.017733 21 C 7.165521 7.762926 7.353240 6.239349 5.464383 22 C 8.178326 8.622744 8.023119 6.850453 6.267875 23 C 9.387124 9.895074 9.294716 8.067192 7.422064 24 C 9.690863 10.370244 9.915497 8.684833 7.848567 25 C 8.862092 9.676651 9.391946 8.222300 7.234047 26 H 9.348965 10.271253 10.092688 8.945779 7.858613 27 H 10.708048 11.407643 10.942929 9.687584 8.840950 28 H 10.215109 10.629334 9.924859 8.684446 8.158957 29 H 8.160061 8.430406 7.702413 6.567673 6.202594 30 H 6.255343 6.798628 6.418279 5.389684 4.671448 31 H 7.808296 8.847911 8.945320 8.018619 6.843519 32 H 5.939903 7.132847 7.492852 6.757386 5.476405 11 12 13 14 15 11 H 0.000000 12 H 2.474644 0.000000 13 H 4.304592 2.486377 0.000000 14 H 4.969951 4.302812 2.491369 0.000000 15 H 4.302273 4.956810 4.300101 2.474805 0.000000 16 H 3.736324 5.468796 5.833598 4.674250 2.405056 17 H 4.112042 6.404792 7.380308 6.593657 4.397144 18 O 2.217512 4.285423 5.969161 6.277460 5.102325 19 C 5.191366 7.283914 8.881220 8.863134 7.256641 20 C 5.243510 7.096441 8.947375 9.324299 8.019127 21 C 4.725749 6.194869 8.080140 8.735748 7.779262 22 C 5.473265 6.590529 8.628353 9.603457 8.889209 23 C 6.539100 7.770062 9.913505 10.899502 10.072725 24 C 6.933336 8.513876 10.639313 11.385218 10.269683 25 C 6.371458 8.222718 10.209959 10.672609 9.334030 26 H 7.005935 9.022911 10.965123 11.256065 9.725986 27 H 7.893309 9.486530 11.664361 12.432052 11.275123 28 H 7.270041 8.271455 10.463140 11.630736 10.954575 29 H 5.485752 6.187534 8.190197 9.380889 8.949491 30 H 4.076164 5.423442 7.141022 7.742161 6.883746 31 H 6.237885 8.360021 9.890032 9.731616 7.998468 32 H 5.113275 7.346912 8.519510 7.948693 5.957707 16 17 18 19 20 16 H 0.000000 17 H 2.290624 0.000000 18 O 4.101522 3.297896 0.000000 19 C 5.816009 3.879942 3.027963 0.000000 20 C 6.730168 5.001859 3.175857 1.469106 0.000000 21 C 6.847417 5.505698 2.862106 2.543127 1.405224 22 C 8.047679 6.800107 3.962856 3.802606 2.425562 23 C 9.014745 7.558250 5.018248 4.279534 2.813431 24 C 8.939484 7.212835 5.212008 3.747051 2.437170 25 C 7.885872 6.014768 4.439688 2.450199 1.408276 26 H 8.092674 6.043107 5.054316 2.627316 2.160884 27 H 9.845665 8.040185 6.225393 4.602114 3.419534 28 H 9.968377 8.588298 5.935634 5.366803 3.900912 29 H 8.369375 7.377397 4.287123 4.685688 3.406932 30 H 6.194647 5.115374 2.253894 2.785276 2.156665 31 H 6.477505 4.380230 4.092275 1.092328 2.148111 32 H 4.346839 2.275275 3.307264 2.078201 3.495989 21 22 23 24 25 21 C 0.000000 22 C 1.394827 0.000000 23 C 2.426997 1.396658 0.000000 24 C 2.800116 2.414181 1.397075 0.000000 25 C 2.420467 2.780447 2.414722 1.392674 0.000000 26 H 3.406506 3.869435 3.400870 2.152176 1.089073 27 H 3.887578 3.402597 2.159607 1.087474 2.152002 28 H 3.411127 2.159298 1.087489 2.159358 3.401570 29 H 2.147847 1.087514 2.155922 3.400564 3.867856 30 H 1.082142 2.153728 3.406748 3.882251 3.403209 31 H 3.385034 4.518089 4.768974 3.990451 2.624985 32 H 4.295266 5.659962 6.296474 5.789532 4.463049 26 27 28 29 30 26 H 0.000000 27 H 2.475208 0.000000 28 H 4.300269 2.491456 0.000000 29 H 4.956772 4.302962 2.486388 0.000000 30 H 4.302698 4.969713 4.303274 2.472780 0.000000 31 H 2.405577 4.673844 5.831289 5.465390 3.734962 32 H 4.404097 6.599475 7.381306 6.400265 4.105500 31 32 31 H 0.000000 32 H 2.288743 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143411 2.063596 -0.431143 2 6 0 -0.000750 1.263059 0.068404 3 6 0 -1.173406 2.084911 0.453940 4 6 0 -2.479530 1.722100 0.501094 5 6 0 -3.152292 0.437604 0.263014 6 6 0 -4.406013 0.489420 -0.376952 7 6 0 -5.129758 -0.673071 -0.629403 8 6 0 -4.629750 -1.909385 -0.212164 9 6 0 -3.404851 -1.967306 0.455509 10 6 0 -2.666519 -0.808075 0.695974 11 1 0 -1.716047 -0.861313 1.210365 12 1 0 -3.018827 -2.924513 0.798258 13 1 0 -5.196836 -2.818851 -0.396390 14 1 0 -6.087184 -0.614639 -1.141811 15 1 0 -4.804208 1.453123 -0.691266 16 1 0 -3.173531 2.541247 0.701994 17 1 0 -0.963549 3.139177 0.628370 18 8 0 0.020930 0.027231 0.156439 19 6 0 2.446542 1.701657 -0.537294 20 6 0 3.139267 0.429801 -0.290748 21 6 0 2.631520 -0.832579 -0.641808 22 6 0 3.390603 -1.979720 -0.410721 23 6 0 4.657016 -1.893518 0.171880 24 6 0 5.177996 -0.641254 0.506887 25 6 0 4.433175 0.509210 0.259469 26 1 0 4.847606 1.485411 0.507176 27 1 0 6.167290 -0.561021 0.951253 28 1 0 5.239519 -2.794127 0.351396 29 1 0 2.987048 -2.950253 -0.689818 30 1 0 1.649187 -0.909356 -1.089201 31 1 0 3.122845 2.511927 -0.818820 32 1 0 0.919281 3.106647 -0.648647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9509379 0.1833226 0.1584146 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1110.0252436151 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001460 0.000615 0.001092 Ang= 0.22 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) = -726.733623665 A.U. after 16 cycles NFock= 16 Conv=0.88D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1560974040 words. Actual scratch disk usage= 1548276440 words. GetIJB would need an additional 58557596 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177035243D+00 E2= -0.3125366254D+00 alpha-beta T2 = 0.6135972932D+00 E2= -0.1698362626D+01 beta-beta T2 = 0.1177035243D+00 E2= -0.3125366254D+00 ANorm= 0.1359780990D+01 E2 = -0.2323435877D+01 EUMP2 = -0.72905705954191D+03 IDoAtm=11111111111111111111111111111111 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=3.45D-03 Max=8.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.78D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.25D-04 Max=9.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.18D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-05 Max=1.78D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-05 Max=5.61D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=1.99D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.71D-06 Max=4.71D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.77D-07 Max=2.23D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-07 Max=6.26D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.21D-08 Max=9.81D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.45D-08 Max=3.18D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.62D-09 Max=1.68D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.23D-09 Max=9.13D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.36D-10 Max=4.22D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.60D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.30D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.52D-11 Max=5.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000144863 -0.000089530 0.000358751 2 6 0.000250821 0.000372697 -0.000001828 3 6 -0.000111181 -0.000466909 -0.000576923 4 6 -0.000282223 0.000018875 0.000467549 5 6 0.000283713 0.000162154 -0.000329495 6 6 0.000132038 -0.000260740 0.000270080 7 6 -0.000076996 0.000298041 -0.000159547 8 6 0.000069888 -0.000281852 0.000128220 9 6 -0.000017283 0.000252878 -0.000064021 10 6 -0.000256460 -0.000240973 0.000148187 11 1 0.000162378 -0.000014350 0.000260911 12 1 0.000025478 -0.000066356 0.000033117 13 1 -0.000035007 0.000115783 -0.000040857 14 1 0.000044723 -0.000119454 0.000042689 15 1 -0.000019590 0.000079158 -0.000037033 16 1 0.000033230 0.000092158 -0.000050963 17 1 0.000056488 0.000043567 0.000122796 18 8 -0.000097041 -0.000030809 -0.000212013 19 6 -0.000350836 -0.000010579 -0.000133006 20 6 0.000306780 -0.000270088 -0.000030856 21 6 -0.000165007 0.000383805 0.000039367 22 6 -0.000017752 -0.000414603 0.000067014 23 6 -0.000024114 0.000452739 -0.000047070 24 6 0.000094716 -0.000363530 0.000128304 25 6 -0.000126469 0.000271891 -0.000212918 26 1 0.000014455 -0.000110282 0.000043617 27 1 -0.000004337 0.000129136 -0.000062037 28 1 0.000008451 -0.000140077 0.000041685 29 1 -0.000009769 0.000083904 -0.000052478 30 1 -0.000030866 -0.000024397 -0.000133044 31 1 0.000070318 0.000029738 0.000031273 32 1 -0.000073407 0.000118006 -0.000039474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576923 RMS 0.000191932 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 0.001445396 RMS 0.000255180 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -6.79D-05 DEPred=-1.20D-04 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 1.4462D+00 1.2116D+00 Trust test= 5.67D-01 RLast= 4.04D-01 DXMaxT set to 1.21D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00151 0.00280 0.01310 0.02432 0.02468 Eigenvalues --- 0.02492 0.02500 0.02558 0.02582 0.02662 Eigenvalues --- 0.02683 0.02708 0.02711 0.02759 0.02770 Eigenvalues --- 0.02780 0.02784 0.02791 0.02811 0.02844 Eigenvalues --- 0.02854 0.02911 0.02929 0.02992 0.03031 Eigenvalues --- 0.03067 0.03154 0.03391 0.03732 0.15430 Eigenvalues --- 0.15967 0.15990 0.15993 0.15999 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16052 Eigenvalues --- 0.16067 0.16282 0.16902 0.20948 0.21848 Eigenvalues --- 0.21997 0.22006 0.22028 0.22215 0.23278 Eigenvalues --- 0.23529 0.24345 0.24623 0.25017 0.26493 Eigenvalues --- 0.32033 0.32353 0.32903 0.32954 0.33060 Eigenvalues --- 0.33220 0.33416 0.33596 0.34008 0.34068 Eigenvalues --- 0.34209 0.34447 0.35198 0.43339 0.44379 Eigenvalues --- 0.47480 0.48811 0.49070 0.50111 0.50144 Eigenvalues --- 0.50368 0.51343 0.51617 0.52884 0.54416 Eigenvalues --- 0.55058 0.55544 0.56430 0.56804 0.57555 Eigenvalues --- 0.59172 0.60687 0.77055 0.91745 1.11722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.60608911D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03577 0.42551 -0.84061 0.02964 0.34970 Iteration 1 RMS(Cart)= 0.11749103 RMS(Int)= 0.00221569 Iteration 2 RMS(Cart)= 0.00667683 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00001605 RMS(Int)= 0.00001547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80261 -0.00001 0.00039 -0.00101 -0.00062 2.80199 R2 2.56364 0.00039 0.00058 0.00044 0.00102 2.56466 R3 2.05754 -0.00004 0.00006 0.00020 0.00025 2.05780 R4 2.80241 0.00021 0.00045 0.00037 0.00082 2.80323 R5 2.34165 -0.00001 -0.00011 0.00027 0.00017 2.34182 R6 2.56322 0.00067 -0.00013 0.00004 -0.00009 2.56313 R7 2.05793 -0.00004 0.00016 0.00010 0.00027 2.05820 R8 2.77682 0.00002 0.00012 -0.00022 -0.00010 2.77672 R9 2.06405 0.00000 -0.00007 -0.00001 -0.00008 2.06396 R10 2.66181 0.00016 0.00035 0.00015 0.00049 2.66230 R11 2.65582 0.00021 0.00014 0.00018 0.00033 2.65615 R12 2.63135 -0.00005 -0.00026 0.00003 -0.00023 2.63112 R13 2.05805 0.00000 0.00005 -0.00006 -0.00002 2.05803 R14 2.64060 -0.00004 0.00036 -0.00013 0.00023 2.64083 R15 2.05506 0.00000 -0.00006 0.00003 -0.00003 2.05503 R16 2.63853 -0.00003 -0.00022 -0.00003 -0.00025 2.63828 R17 2.05508 0.00001 -0.00003 0.00000 -0.00004 2.05504 R18 2.63667 0.00004 0.00041 -0.00008 0.00033 2.63701 R19 2.05515 0.00000 -0.00002 0.00001 -0.00001 2.05514 R20 2.04478 -0.00026 -0.00016 0.00011 -0.00005 2.04472 R21 2.77621 -0.00005 -0.00082 -0.00036 -0.00118 2.77503 R22 2.06420 0.00000 0.00004 -0.00006 -0.00002 2.06418 R23 2.65549 0.00015 0.00053 0.00036 0.00089 2.65638 R24 2.66126 0.00010 0.00102 0.00041 0.00142 2.66268 R25 2.63584 0.00004 0.00039 0.00007 0.00046 2.63630 R26 2.04495 -0.00013 -0.00036 -0.00011 -0.00047 2.04448 R27 2.63930 -0.00010 0.00029 -0.00057 -0.00027 2.63903 R28 2.05510 -0.00001 -0.00005 0.00001 -0.00004 2.05506 R29 2.64009 0.00003 0.00007 0.00016 0.00023 2.64032 R30 2.05506 0.00001 0.00000 0.00000 0.00000 2.05506 R31 2.63177 -0.00006 -0.00041 -0.00020 -0.00061 2.63116 R32 2.05503 0.00000 -0.00005 0.00003 -0.00002 2.05501 R33 2.05805 0.00001 0.00009 -0.00008 0.00001 2.05806 A1 2.24389 0.00078 0.00198 0.00386 0.00583 2.24972 A2 2.01039 -0.00030 -0.00209 -0.00188 -0.00397 2.00642 A3 2.02382 -0.00049 -0.00050 -0.00155 -0.00205 2.02177 A4 1.98064 -0.00060 -0.00225 -0.00094 -0.00319 1.97745 A5 2.15169 0.00006 0.00195 0.00108 0.00303 2.15472 A6 2.15085 0.00054 0.00029 -0.00014 0.00015 2.15101 A7 2.24240 0.00119 -0.00109 0.00144 0.00034 2.24274 A8 2.01061 -0.00047 -0.00082 -0.00082 -0.00164 2.00897 A9 2.02522 -0.00073 0.00160 -0.00052 0.00107 2.02629 A10 2.30373 0.00145 0.00009 0.00040 0.00053 2.30426 A11 2.00163 -0.00078 0.00035 -0.00074 -0.00035 2.00128 A12 1.97629 -0.00067 -0.00071 0.00027 -0.00040 1.97590 A13 2.03640 -0.00044 -0.00061 0.00005 -0.00055 2.03585 A14 2.17322 0.00062 0.00096 0.00012 0.00109 2.17430 A15 2.07171 -0.00019 -0.00041 -0.00002 -0.00042 2.07128 A16 2.11097 0.00011 0.00043 -0.00016 0.00027 2.11124 A17 2.08187 -0.00006 0.00001 -0.00006 -0.00004 2.08183 A18 2.09022 -0.00005 -0.00047 0.00020 -0.00025 2.08997 A19 2.09269 0.00002 -0.00007 0.00015 0.00008 2.09277 A20 2.09228 -0.00002 0.00007 -0.00019 -0.00010 2.09218 A21 2.09817 0.00000 -0.00003 0.00002 0.00001 2.09817 A22 2.08679 -0.00002 -0.00021 0.00001 -0.00019 2.08661 A23 2.09756 0.00001 -0.00004 0.00007 0.00005 2.09762 A24 2.09876 0.00002 0.00018 -0.00006 0.00014 2.09891 A25 2.10851 0.00006 0.00027 0.00000 0.00027 2.10878 A26 2.09279 -0.00004 -0.00008 0.00001 -0.00006 2.09273 A27 2.08188 -0.00003 -0.00021 -0.00002 -0.00022 2.08165 A28 2.09487 0.00002 -0.00003 0.00001 -0.00001 2.09485 A29 2.08711 0.00000 -0.00047 -0.00054 -0.00101 2.08610 A30 2.10119 -0.00002 0.00049 0.00054 0.00102 2.10221 A31 2.30605 0.00074 0.00580 0.00197 0.00779 2.31385 A32 2.00093 -0.00046 -0.00188 -0.00226 -0.00411 1.99682 A33 1.97523 -0.00029 -0.00407 0.00020 -0.00385 1.97138 A34 2.17175 0.00025 0.00414 0.00105 0.00520 2.17694 A35 2.03755 -0.00016 -0.00305 -0.00067 -0.00370 2.03385 A36 2.07173 -0.00009 -0.00122 -0.00010 -0.00130 2.07044 A37 2.09531 0.00000 0.00011 -0.00021 -0.00010 2.09521 A38 2.08866 -0.00002 -0.00003 -0.00099 -0.00102 2.08764 A39 2.09921 0.00003 -0.00009 0.00120 0.00111 2.10032 A40 2.10809 0.00003 0.00061 0.00028 0.00090 2.10899 A41 2.08231 -0.00001 -0.00070 -0.00006 -0.00075 2.08155 A42 2.09279 -0.00002 0.00005 -0.00022 -0.00016 2.09263 A43 2.08688 0.00001 -0.00060 0.00006 -0.00052 2.08637 A44 2.09837 0.00002 -0.00001 0.00031 0.00034 2.09870 A45 2.09785 -0.00003 0.00048 -0.00032 0.00019 2.09804 A46 2.09257 0.00001 -0.00001 0.00000 0.00000 2.09258 A47 2.09828 0.00000 0.00013 0.00001 0.00017 2.09844 A48 2.09229 -0.00001 -0.00016 -0.00004 -0.00017 2.09212 A49 2.11088 0.00004 0.00101 0.00001 0.00103 2.11192 A50 2.08178 -0.00002 -0.00014 -0.00011 -0.00023 2.08156 A51 2.09041 -0.00002 -0.00090 0.00007 -0.00081 2.08960 D1 2.81554 -0.00027 -0.04709 -0.01146 -0.05854 2.75700 D2 -0.32499 -0.00014 -0.04702 -0.01006 -0.05709 -0.38208 D3 -0.21240 -0.00021 -0.04008 -0.01609 -0.05616 -0.26857 D4 2.93025 -0.00007 -0.04002 -0.01469 -0.05471 2.87554 D5 0.07595 0.00001 0.00050 -0.00837 -0.00787 0.06808 D6 -3.01414 0.00007 0.00213 -0.00577 -0.00364 -3.01777 D7 3.10316 -0.00005 -0.00664 -0.00374 -0.01037 3.09279 D8 0.01307 0.00001 -0.00500 -0.00113 -0.00613 0.00694 D9 2.70628 -0.00019 -0.05494 -0.00734 -0.06227 2.64401 D10 -0.32316 0.00004 -0.05150 -0.00837 -0.05987 -0.38303 D11 -0.43637 -0.00033 -0.05499 -0.00873 -0.06372 -0.50010 D12 2.81737 -0.00010 -0.05155 -0.00976 -0.06132 2.75605 D13 0.05746 0.00008 -0.00271 -0.00392 -0.00662 0.05084 D14 -3.01969 0.00025 0.00051 -0.00252 -0.00201 -3.02170 D15 3.08611 -0.00014 -0.00629 -0.00289 -0.00919 3.07692 D16 0.00896 0.00003 -0.00308 -0.00150 -0.00458 0.00438 D17 -2.49755 0.00018 0.00219 -0.00400 -0.00180 -2.49936 D18 0.71063 0.00030 0.00276 -0.00658 -0.00382 0.70681 D19 0.58032 0.00001 -0.00095 -0.00541 -0.00636 0.57396 D20 -2.49468 0.00012 -0.00039 -0.00799 -0.00838 -2.50306 D21 -3.12574 -0.00003 0.00101 -0.00305 -0.00204 -3.12779 D22 0.03280 0.00006 0.00072 -0.00147 -0.00076 0.03204 D23 -0.04670 -0.00011 0.00052 -0.00061 -0.00009 -0.04679 D24 3.11185 -0.00001 0.00023 0.00096 0.00120 3.11304 D25 3.10538 -0.00003 -0.00056 0.00369 0.00311 3.10849 D26 -0.04234 0.00001 -0.00318 0.00582 0.00263 -0.03971 D27 0.03162 0.00010 0.00001 0.00105 0.00106 0.03268 D28 -3.11609 0.00014 -0.00261 0.00318 0.00058 -3.11552 D29 0.03136 0.00008 -0.00029 0.00042 0.00012 0.03148 D30 -3.12101 0.00000 0.00181 -0.00213 -0.00033 -3.12134 D31 -3.12726 -0.00002 0.00001 -0.00117 -0.00117 -3.12843 D32 0.00355 -0.00010 0.00211 -0.00372 -0.00162 0.00193 D33 -0.00054 -0.00003 -0.00046 -0.00065 -0.00110 -0.00164 D34 3.12879 0.00002 -0.00177 0.00161 -0.00015 3.12864 D35 -3.13131 0.00005 -0.00256 0.00191 -0.00065 -3.13196 D36 -0.00198 0.00009 -0.00387 0.00417 0.00030 -0.00168 D37 -0.01425 0.00003 0.00100 0.00110 0.00210 -0.01215 D38 3.12274 -0.00005 -0.00091 0.00009 -0.00082 3.12192 D39 3.13962 -0.00002 0.00232 -0.00116 0.00115 3.14077 D40 -0.00658 -0.00010 0.00041 -0.00218 -0.00177 -0.00835 D41 -0.00166 -0.00006 -0.00078 -0.00131 -0.00209 -0.00375 D42 -3.13708 -0.00010 0.00186 -0.00345 -0.00160 -3.13868 D43 -3.13868 0.00001 0.00112 -0.00031 0.00081 -3.13787 D44 0.00909 -0.00002 0.00375 -0.00245 0.00130 0.01039 D45 0.70185 0.00018 -0.02077 -0.01128 -0.03204 0.66981 D46 -2.51141 0.00010 -0.02205 -0.00662 -0.02867 -2.54007 D47 -2.49066 0.00011 -0.02232 -0.01391 -0.03624 -2.52690 D48 0.57927 0.00004 -0.02361 -0.00925 -0.03287 0.54640 D49 3.09853 0.00001 -0.00084 0.00555 0.00464 3.10317 D50 -0.04577 -0.00002 -0.00395 0.00569 0.00170 -0.04407 D51 0.02990 0.00009 0.00047 0.00082 0.00129 0.03119 D52 -3.11440 0.00006 -0.00263 0.00097 -0.00166 -3.11605 D53 -3.12186 -0.00002 0.00073 -0.00386 -0.00321 -3.12507 D54 0.03560 0.00007 -0.00113 -0.00150 -0.00269 0.03292 D55 -0.04765 -0.00008 -0.00034 0.00057 0.00024 -0.04741 D56 3.10981 0.00001 -0.00219 0.00293 0.00076 3.11058 D57 0.00261 -0.00009 -0.00005 -0.00271 -0.00278 -0.00017 D58 -3.13848 0.00001 0.00195 -0.00093 0.00102 -3.13746 D59 -3.13626 -0.00006 0.00307 -0.00285 0.00019 -3.13607 D60 0.00584 0.00004 0.00507 -0.00107 0.00399 0.00982 D61 -0.01834 0.00008 -0.00054 0.00317 0.00264 -0.01569 D62 3.13755 -0.00001 0.00201 -0.00050 0.00153 3.13908 D63 3.12275 -0.00002 -0.00254 0.00138 -0.00118 3.12158 D64 -0.00455 -0.00011 0.00001 -0.00229 -0.00229 -0.00684 D65 0.00084 -0.00006 0.00066 -0.00175 -0.00108 -0.00023 D66 -3.13023 0.00002 -0.00167 0.00095 -0.00072 -3.13095 D67 3.12815 0.00003 -0.00189 0.00192 0.00004 3.12819 D68 -0.00293 0.00011 -0.00422 0.00462 0.00040 -0.00252 D69 0.03249 0.00006 -0.00022 -0.00010 -0.00033 0.03216 D70 -3.12505 -0.00002 0.00165 -0.00248 -0.00085 -3.12590 D71 -3.11959 -0.00002 0.00211 -0.00280 -0.00069 -3.12027 D72 0.00606 -0.00011 0.00397 -0.00517 -0.00121 0.00485 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.421810 0.001800 NO RMS Displacement 0.121816 0.001200 NO Predicted change in Energy=-5.227550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409756 0.483073 0.533987 2 6 0 -0.605028 -0.033329 1.910119 3 6 0 0.647512 -0.522490 2.536501 4 6 0 0.975206 -0.559180 3.852161 5 6 0 0.224337 -0.200741 5.063269 6 6 0 0.956630 0.400475 6.105901 7 6 0 0.338284 0.761509 7.300004 8 6 0 -1.020016 0.493555 7.490084 9 6 0 -1.746556 -0.133945 6.476412 10 6 0 -1.136729 -0.483584 5.270955 11 1 0 -1.706272 -0.967300 4.488390 12 1 0 -2.799483 -0.361742 6.625342 13 1 0 -1.504727 0.762696 8.425621 14 1 0 0.916595 1.241723 8.085849 15 1 0 2.018106 0.599415 5.965366 16 1 0 2.005928 -0.856751 4.057021 17 1 0 1.437729 -0.794721 1.838147 18 8 0 -1.704600 -0.057512 2.481138 19 6 0 -1.321728 0.622443 -0.461381 20 6 0 -2.772010 0.399132 -0.518469 21 6 0 -3.670734 0.704555 0.518347 22 6 0 -5.038463 0.493813 0.341907 23 6 0 -5.534646 -0.019894 -0.858157 24 6 0 -4.651261 -0.308650 -1.901424 25 6 0 -3.287074 -0.082817 -1.738222 26 1 0 -2.602668 -0.295058 -2.558363 27 1 0 -5.026498 -0.699713 -2.844210 28 1 0 -6.602450 -0.182574 -0.984489 29 1 0 -5.722730 0.738171 1.151046 30 1 0 -3.294569 1.098126 1.453278 31 1 0 -0.897565 0.915041 -1.424516 32 1 0 0.625167 0.683507 0.260948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482748 0.000000 3 C 2.477708 1.483405 0.000000 4 C 3.743619 2.558356 1.356351 0.000000 5 C 4.624291 3.264694 2.582083 1.469376 0.000000 6 C 5.737600 4.497950 3.699734 2.449618 1.408828 7 C 6.812935 5.529238 4.943201 3.746667 2.437600 8 C 6.982822 5.620127 5.324563 4.280612 2.814230 9 C 6.122104 4.707891 4.626599 3.804668 2.426078 10 C 4.888944 3.432296 3.265312 2.545380 1.405572 11 H 4.407021 2.955084 3.089988 2.785978 2.155307 12 H 6.597660 5.211220 5.350349 4.688048 3.407269 13 H 7.972141 6.625321 6.400435 5.367864 3.901703 14 H 7.704893 6.486967 5.829246 4.601174 3.419929 15 H 5.950456 4.870958 3.859315 2.625952 2.161397 16 H 4.476876 3.479124 2.066157 1.092202 2.148709 17 H 2.597458 2.181228 1.089152 2.079822 3.496647 18 O 2.400052 1.239236 2.398270 3.051677 3.226254 19 C 1.357157 2.562754 3.765113 5.027801 5.795662 20 C 2.587461 3.283424 4.677110 5.836299 6.363469 21 C 3.268529 3.446746 4.921975 5.856287 6.053713 22 C 4.632704 4.732073 6.178950 7.042363 7.104275 23 C 5.334373 5.653730 7.070741 8.053328 8.262074 24 C 4.954636 5.565578 6.915049 8.051312 8.502355 25 C 3.709734 4.528378 5.826452 7.046015 7.655337 26 H 3.870011 4.901673 6.047565 7.346139 8.129583 27 H 5.841705 6.526646 7.821628 8.993419 9.505181 28 H 6.410797 6.661088 8.066899 8.997548 9.120347 29 H 5.354767 5.230896 6.639935 7.337675 7.180156 30 H 3.089585 2.953392 4.397701 5.170327 5.205938 31 H 2.064047 3.479192 4.488142 5.789984 6.677947 32 H 1.088940 2.178761 2.575475 3.816230 4.899474 6 7 8 9 10 6 C 0.000000 7 C 1.392329 0.000000 8 C 2.414903 1.397465 0.000000 9 C 2.780306 2.413856 1.396119 0.000000 10 C 2.420919 2.800529 2.427541 1.395443 0.000000 11 H 3.402675 3.882546 3.408110 2.155999 1.082021 12 H 3.867710 3.400359 2.155415 1.087533 2.148013 13 H 3.401557 2.159561 1.087480 2.159135 3.411826 14 H 2.151626 1.087475 2.159897 3.402224 3.887988 15 H 1.089063 2.151589 3.400905 3.869324 3.407063 16 H 2.622889 3.989579 4.771329 4.522945 3.389569 17 H 4.457989 5.784679 6.296392 5.664785 4.302186 18 O 4.520045 5.297702 5.085457 3.996225 2.878731 19 C 6.954810 7.938141 7.958230 6.991821 5.840993 20 C 7.601647 8.422219 8.198495 7.089717 6.080359 21 C 7.261248 7.878219 7.461631 6.316967 5.515445 22 C 8.317060 8.797510 8.200265 6.990198 6.361945 23 C 9.529506 10.082534 9.504664 8.255818 7.557956 24 C 9.801457 10.521743 10.100984 8.868820 7.989090 25 C 8.931566 9.774745 9.520157 8.357991 7.342558 26 H 9.392649 10.341806 10.202842 9.076676 7.967606 27 H 10.821864 11.568109 11.147799 9.897075 9.001829 28 H 10.380428 10.848867 10.170502 8.902085 8.312358 29 H 8.323369 8.634009 7.896756 6.702989 6.284722 30 H 6.340845 6.891672 6.479361 5.398724 4.661839 31 H 7.772387 8.812953 8.925398 8.015349 6.844171 32 H 5.861182 7.045332 7.416408 6.702633 5.437513 11 12 13 14 15 11 H 0.000000 12 H 2.475556 0.000000 13 H 4.305264 2.486314 0.000000 14 H 4.970003 4.302722 2.491529 0.000000 15 H 4.301982 4.956668 4.299985 2.474335 0.000000 16 H 3.738814 5.471132 5.833693 4.671369 2.400489 17 H 4.115618 6.407704 7.380949 6.591848 4.394814 18 O 2.203810 4.297180 6.004130 6.322299 5.141006 19 C 5.213002 7.305753 8.889992 8.857129 7.242797 20 C 5.298261 7.184269 9.040737 9.399471 8.063836 21 C 4.734495 6.260307 8.198777 8.865620 7.876800 22 C 5.516490 6.725069 8.826438 9.797485 9.023836 23 C 6.643763 7.975007 10.150922 11.099794 10.197454 24 C 7.066576 8.725688 10.848793 11.539077 10.353329 25 C 6.484747 8.382407 10.353519 10.767433 9.378467 26 H 7.135276 9.186056 11.089284 11.315749 9.736817 27 H 8.053727 9.733768 11.897504 12.591891 11.354419 28 H 7.385171 8.509065 10.743858 11.867422 11.100720 29 H 5.493489 6.302626 8.409018 9.613828 9.116878 30 H 4.000072 5.396904 7.206221 7.857832 6.988002 31 H 6.257769 8.369449 9.870008 9.687360 7.950542 32 H 5.102160 7.302485 8.438282 7.850198 5.872626 16 17 18 19 20 16 H 0.000000 17 H 2.291309 0.000000 18 O 4.109770 3.291071 0.000000 19 C 5.803212 3.861449 3.044231 0.000000 20 C 6.733576 4.969993 3.216446 1.468483 0.000000 21 C 6.869089 5.485079 2.880794 2.546456 1.405695 22 C 8.077718 6.770533 3.999363 3.804725 2.426113 23 C 9.039887 7.515612 5.081491 4.280035 2.814805 24 C 8.951069 7.162154 5.287034 3.745189 2.438258 25 C 7.886678 5.968332 4.506424 2.447509 1.409029 26 H 8.081953 5.991976 5.124405 2.622966 2.161422 27 H 9.854272 7.982464 6.309260 4.599053 3.420417 28 H 9.998775 8.543213 6.001262 5.367282 3.902285 29 H 8.409555 7.354865 4.306695 4.688510 3.407195 30 H 6.220634 5.111325 2.218107 2.790035 2.156258 31 H 6.451106 4.361405 4.105033 1.092317 2.144907 32 H 4.323085 2.309323 3.302449 2.077472 3.497023 21 22 23 24 25 21 C 0.000000 22 C 1.395072 0.000000 23 C 2.427706 1.396513 0.000000 24 C 2.800591 2.413796 1.397195 0.000000 25 C 2.420590 2.779713 2.414550 1.392350 0.000000 26 H 3.406779 3.868719 3.400428 2.151392 1.089078 27 H 3.888040 3.402351 2.159809 1.087465 2.151596 28 H 3.411814 2.159371 1.087488 2.159585 3.401438 29 H 2.147585 1.087491 2.155675 3.400214 3.867080 30 H 1.081893 2.154415 3.407439 3.882480 3.402992 31 H 3.392564 4.521584 4.764177 3.976819 2.608426 32 H 4.303657 5.667384 6.300037 5.787998 4.459772 26 27 28 29 30 26 H 0.000000 27 H 2.473946 0.000000 28 H 4.299766 2.491910 0.000000 29 H 4.956013 4.302827 2.486401 0.000000 30 H 4.302668 4.969930 4.304065 2.473231 0.000000 31 H 2.378514 4.655218 5.826156 5.472387 3.749780 32 H 4.396024 6.595197 7.385097 6.410230 4.117996 31 32 31 H 0.000000 32 H 2.283223 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107680 1.991516 -0.481781 2 6 0 -0.009364 1.193583 0.078627 3 6 0 -1.156138 2.022026 0.524814 4 6 0 -2.469167 1.686505 0.580208 5 6 0 -3.177112 0.432352 0.288695 6 6 0 -4.442940 0.547861 -0.318868 7 6 0 -5.199006 -0.581964 -0.619601 8 6 0 -4.719538 -1.850891 -0.283679 9 6 0 -3.481904 -1.973707 0.350612 10 6 0 -2.711804 -0.846577 0.640070 11 1 0 -1.752223 -0.949025 1.129433 12 1 0 -3.111613 -2.957035 0.631109 13 1 0 -5.311758 -2.735564 -0.505583 14 1 0 -6.165643 -0.473188 -1.105793 15 1 0 -4.824668 1.536247 -0.570732 16 1 0 -3.139753 2.510241 0.834525 17 1 0 -0.917918 3.062446 0.741677 18 8 0 0.011804 -0.042179 0.168904 19 6 0 2.417059 1.656205 -0.604133 20 6 0 3.157657 0.421581 -0.314894 21 6 0 2.673398 -0.876760 -0.551073 22 6 0 3.479664 -1.982833 -0.281330 23 6 0 4.771523 -1.820835 0.223749 24 6 0 5.268748 -0.533790 0.443834 25 6 0 4.475801 0.574658 0.158844 26 1 0 4.871457 1.576829 0.317592 27 1 0 6.276707 -0.394394 0.827457 28 1 0 5.390945 -2.689886 0.432791 29 1 0 3.093601 -2.981367 -0.472440 30 1 0 1.671904 -1.011742 -0.937446 31 1 0 3.062064 2.470828 -0.941054 32 1 0 0.855123 3.019475 -0.737326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9901618 0.1785276 0.1555911 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1107.5396130909 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000496 -0.000456 -0.000674 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) = -726.733675726 A.U. after 14 cycles NFock= 14 Conv=0.48D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1545528102 words. Actual scratch disk usage= 1531992358 words. GetIJB would need an additional 58551164 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177048846D+00 E2= -0.3125303076D+00 alpha-beta T2 = 0.6136275718D+00 E2= -0.1698393444D+01 beta-beta T2 = 0.1177048846D+00 E2= -0.3125303076D+00 ANorm= 0.1359793124D+01 E2 = -0.2323454059D+01 EUMP2 = -0.72905712978485D+03 IDoAtm=11111111111111111111111111111111 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=3.45D-03 Max=8.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=1.73D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.24D-04 Max=9.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.14D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.28D-05 Max=1.78D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.64D-06 Max=1.95D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.70D-06 Max=4.61D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.72D-07 Max=2.17D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.20D-07 Max=5.99D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.15D-08 Max=9.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-08 Max=3.06D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.50D-09 Max=1.87D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.31D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.87D-10 Max=4.24D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.69D-10 Max=8.60D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.33D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.49D-11 Max=6.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000079445 -0.000347405 0.000179866 2 6 0.000301151 0.000157440 -0.000143545 3 6 -0.000178262 -0.000133368 -0.000298387 4 6 -0.000183666 -0.000105207 0.000344065 5 6 0.000193821 0.000092806 -0.000158775 6 6 0.000105364 -0.000229423 0.000123639 7 6 -0.000130705 0.000259152 -0.000142388 8 6 0.000099601 -0.000237785 0.000089342 9 6 0.000025421 0.000164360 -0.000059253 10 6 -0.000221796 -0.000081890 0.000082103 11 1 0.000131339 -0.000059249 0.000198798 12 1 -0.000000716 -0.000031409 0.000020801 13 1 -0.000030031 0.000114703 -0.000031296 14 1 0.000044347 -0.000122724 0.000057992 15 1 -0.000008108 0.000060286 -0.000033123 16 1 0.000041927 0.000081383 -0.000058271 17 1 0.000048692 0.000069644 0.000074113 18 8 -0.000146041 0.000107655 -0.000138850 19 6 -0.000088642 0.000230586 -0.000092282 20 6 0.000026303 -0.000276237 -0.000107013 21 6 -0.000094363 0.000176042 0.000100303 22 6 0.000027323 -0.000305501 -0.000043225 23 6 0.000015205 0.000423632 0.000019197 24 6 0.000050393 -0.000352982 0.000140033 25 6 0.000009331 0.000238041 -0.000087995 26 1 0.000024476 -0.000100711 0.000046554 27 1 -0.000022103 0.000143397 -0.000059396 28 1 0.000012549 -0.000135304 0.000029588 29 1 -0.000030376 0.000036232 -0.000006789 30 1 0.000028099 0.000021807 -0.000089603 31 1 0.000074433 0.000025358 0.000033956 32 1 -0.000045523 0.000116671 0.000009842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423632 RMS 0.000143822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967386 RMS 0.000164639 Search for a local minimum. Step number 20 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 16 17 18 19 20 DE= -7.02D-05 DEPred=-5.23D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 2.0377D+00 5.4689D-01 Trust test= 1.34D+00 RLast= 1.82D-01 DXMaxT set to 1.21D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00081 0.00265 0.01350 0.02423 0.02470 Eigenvalues --- 0.02492 0.02501 0.02575 0.02587 0.02659 Eigenvalues --- 0.02685 0.02706 0.02710 0.02756 0.02771 Eigenvalues --- 0.02779 0.02784 0.02791 0.02810 0.02844 Eigenvalues --- 0.02852 0.02905 0.02928 0.02994 0.03007 Eigenvalues --- 0.03068 0.03084 0.03326 0.03722 0.15431 Eigenvalues --- 0.15960 0.15990 0.15992 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16050 Eigenvalues --- 0.16074 0.16292 0.16869 0.20917 0.21958 Eigenvalues --- 0.21997 0.22008 0.22029 0.22212 0.23259 Eigenvalues --- 0.23521 0.24350 0.24535 0.24904 0.26492 Eigenvalues --- 0.32033 0.32356 0.32904 0.32954 0.33061 Eigenvalues --- 0.33226 0.33417 0.33596 0.34008 0.34069 Eigenvalues --- 0.34209 0.34443 0.35197 0.43290 0.44184 Eigenvalues --- 0.47322 0.48704 0.49028 0.50103 0.50143 Eigenvalues --- 0.50302 0.51378 0.51593 0.52847 0.54420 Eigenvalues --- 0.55058 0.55556 0.56409 0.56809 0.57546 Eigenvalues --- 0.59195 0.60735 0.73138 0.91953 1.11967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.39043022D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97575 -0.90345 0.12616 -0.32735 0.12889 Iteration 1 RMS(Cart)= 0.18310180 RMS(Int)= 0.00535506 Iteration 2 RMS(Cart)= 0.01965709 RMS(Int)= 0.00003957 Iteration 3 RMS(Cart)= 0.00013393 RMS(Int)= 0.00000668 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80199 -0.00012 -0.00073 -0.00072 -0.00146 2.80053 R2 2.56466 0.00008 0.00122 0.00018 0.00139 2.56605 R3 2.05780 -0.00002 0.00029 0.00014 0.00043 2.05823 R4 2.80323 0.00009 0.00091 0.00009 0.00101 2.80423 R5 2.34182 0.00006 0.00017 0.00027 0.00044 2.34225 R6 2.56313 0.00044 -0.00019 0.00004 -0.00015 2.56298 R7 2.05820 -0.00003 0.00034 0.00015 0.00049 2.05869 R8 2.77672 0.00000 0.00007 -0.00019 -0.00012 2.77660 R9 2.06396 0.00001 -0.00011 0.00000 -0.00011 2.06385 R10 2.66230 0.00005 0.00059 0.00003 0.00063 2.66293 R11 2.65615 0.00014 0.00033 0.00018 0.00051 2.65665 R12 2.63112 -0.00003 -0.00033 0.00001 -0.00032 2.63080 R13 2.05803 0.00001 0.00000 0.00000 -0.00001 2.05802 R14 2.64083 -0.00008 0.00034 -0.00012 0.00022 2.64105 R15 2.05503 0.00001 -0.00004 0.00006 0.00002 2.05505 R16 2.63828 -0.00002 -0.00038 -0.00001 -0.00040 2.63788 R17 2.05504 0.00001 -0.00004 0.00004 0.00000 2.05504 R18 2.63701 0.00000 0.00051 -0.00003 0.00048 2.63749 R19 2.05514 0.00001 0.00000 0.00005 0.00005 2.05519 R20 2.04472 -0.00019 -0.00011 0.00004 -0.00008 2.04464 R21 2.77503 -0.00002 -0.00144 -0.00010 -0.00154 2.77349 R22 2.06418 0.00001 -0.00001 -0.00002 -0.00003 2.06415 R23 2.65638 0.00006 0.00109 0.00022 0.00130 2.65768 R24 2.66268 -0.00006 0.00182 0.00012 0.00194 2.66462 R25 2.63630 -0.00002 0.00063 0.00001 0.00065 2.63695 R26 2.04448 -0.00006 -0.00072 -0.00005 -0.00077 2.04371 R27 2.63903 -0.00013 -0.00031 -0.00040 -0.00071 2.63831 R28 2.05506 0.00002 -0.00004 0.00012 0.00008 2.05514 R29 2.64032 0.00002 0.00028 0.00011 0.00039 2.64071 R30 2.05506 0.00000 0.00000 0.00003 0.00003 2.05508 R31 2.63116 -0.00001 -0.00080 -0.00006 -0.00087 2.63030 R32 2.05501 0.00001 -0.00003 0.00003 0.00000 2.05501 R33 2.05806 0.00000 0.00003 -0.00002 0.00001 2.05806 A1 2.24972 0.00030 0.00680 0.00312 0.00992 2.25964 A2 2.00642 -0.00010 -0.00487 -0.00170 -0.00658 1.99985 A3 2.02177 -0.00020 -0.00228 -0.00089 -0.00318 2.01859 A4 1.97745 -0.00028 -0.00397 -0.00043 -0.00440 1.97306 A5 2.15472 -0.00012 0.00384 0.00061 0.00444 2.15916 A6 2.15101 0.00039 0.00013 -0.00018 -0.00005 2.15096 A7 2.24274 0.00093 -0.00005 0.00163 0.00157 2.24432 A8 2.00897 -0.00039 -0.00197 -0.00098 -0.00295 2.00602 A9 2.02629 -0.00054 0.00175 -0.00045 0.00130 2.02759 A10 2.30426 0.00097 0.00024 0.00025 0.00048 2.30474 A11 2.00128 -0.00055 -0.00011 -0.00069 -0.00081 2.00047 A12 1.97590 -0.00043 -0.00049 0.00023 -0.00028 1.97562 A13 2.03585 -0.00037 -0.00086 -0.00044 -0.00131 2.03454 A14 2.17430 0.00047 0.00147 0.00052 0.00198 2.17628 A15 2.07128 -0.00010 -0.00046 0.00008 -0.00038 2.07090 A16 2.11124 0.00006 0.00035 -0.00013 0.00023 2.11147 A17 2.08183 -0.00004 -0.00001 0.00003 0.00002 2.08185 A18 2.08997 -0.00002 -0.00036 0.00009 -0.00027 2.08970 A19 2.09277 0.00002 0.00008 0.00009 0.00017 2.09295 A20 2.09218 -0.00002 -0.00008 -0.00011 -0.00018 2.09200 A21 2.09817 0.00000 -0.00001 0.00000 -0.00001 2.09816 A22 2.08661 -0.00001 -0.00025 0.00003 -0.00021 2.08639 A23 2.09762 0.00000 0.00003 -0.00001 0.00003 2.09765 A24 2.09891 0.00001 0.00020 -0.00001 0.00020 2.09910 A25 2.10878 0.00004 0.00037 0.00002 0.00040 2.10918 A26 2.09273 -0.00003 -0.00007 -0.00004 -0.00011 2.09261 A27 2.08165 -0.00001 -0.00032 0.00002 -0.00031 2.08134 A28 2.09485 -0.00001 -0.00009 -0.00010 -0.00019 2.09466 A29 2.08610 0.00001 -0.00122 -0.00036 -0.00158 2.08451 A30 2.10221 0.00000 0.00131 0.00047 0.00178 2.10400 A31 2.31385 0.00005 0.00996 0.00091 0.01086 2.32471 A32 1.99682 -0.00011 -0.00495 -0.00135 -0.00630 1.99052 A33 1.97138 0.00006 -0.00526 0.00023 -0.00504 1.96634 A34 2.17694 -0.00003 0.00704 0.00085 0.00788 2.18482 A35 2.03385 -0.00001 -0.00515 -0.00071 -0.00587 2.02798 A36 2.07044 0.00004 -0.00165 0.00011 -0.00154 2.06889 A37 2.09521 -0.00003 -0.00018 -0.00018 -0.00036 2.09486 A38 2.08764 -0.00005 -0.00104 -0.00080 -0.00184 2.08579 A39 2.10032 0.00007 0.00121 0.00098 0.00218 2.10251 A40 2.10899 0.00000 0.00120 0.00011 0.00131 2.11030 A41 2.08155 0.00002 -0.00103 0.00004 -0.00099 2.08056 A42 2.09263 -0.00002 -0.00018 -0.00016 -0.00035 2.09228 A43 2.08637 0.00003 -0.00071 0.00012 -0.00059 2.08578 A44 2.09870 0.00000 0.00036 0.00017 0.00053 2.09923 A45 2.09804 -0.00004 0.00033 -0.00025 0.00008 2.09813 A46 2.09258 0.00000 -0.00001 -0.00001 -0.00003 2.09255 A47 2.09844 -0.00001 0.00021 -0.00008 0.00013 2.09857 A48 2.09212 0.00000 -0.00020 0.00007 -0.00012 2.09199 A49 2.11192 -0.00004 0.00137 -0.00012 0.00126 2.11318 A50 2.08156 0.00001 -0.00030 -0.00007 -0.00037 2.08118 A51 2.08960 0.00004 -0.00107 0.00016 -0.00091 2.08869 D1 2.75700 -0.00016 -0.07839 -0.01101 -0.08940 2.66760 D2 -0.38208 -0.00010 -0.07708 -0.01202 -0.08911 -0.47119 D3 -0.26857 -0.00019 -0.07411 -0.01678 -0.09089 -0.35946 D4 2.87554 -0.00013 -0.07280 -0.01780 -0.09060 2.78494 D5 0.06808 -0.00013 -0.00917 -0.01070 -0.01987 0.04821 D6 -3.01777 -0.00004 -0.00304 -0.00565 -0.00870 -3.02647 D7 3.09279 -0.00009 -0.01362 -0.00493 -0.01854 3.07425 D8 0.00694 0.00000 -0.00749 0.00012 -0.00737 -0.00043 D9 2.64401 -0.00009 -0.08630 -0.00884 -0.09513 2.54888 D10 -0.38303 0.00004 -0.08332 -0.01093 -0.09425 -0.47728 D11 -0.50010 -0.00015 -0.08759 -0.00782 -0.09541 -0.59551 D12 2.75605 -0.00003 -0.08462 -0.00992 -0.09454 2.66151 D13 0.05084 -0.00001 -0.00912 -0.00805 -0.01716 0.03368 D14 -3.02170 0.00014 -0.00234 -0.00380 -0.00614 -3.02784 D15 3.07692 -0.00013 -0.01232 -0.00596 -0.01828 3.05864 D16 0.00438 0.00003 -0.00554 -0.00171 -0.00726 -0.00288 D17 -2.49936 0.00014 0.00201 -0.00190 0.00011 -2.49924 D18 0.70681 0.00020 -0.00070 -0.00476 -0.00546 0.70135 D19 0.57396 -0.00002 -0.00468 -0.00613 -0.01081 0.56315 D20 -2.50306 0.00004 -0.00739 -0.00899 -0.01638 -2.51944 D21 -3.12779 -0.00005 -0.00199 -0.00318 -0.00517 -3.13295 D22 0.03204 0.00002 -0.00149 -0.00200 -0.00348 0.02856 D23 -0.04679 -0.00008 0.00063 -0.00047 0.00015 -0.04664 D24 3.11304 -0.00001 0.00114 0.00071 0.00184 3.11488 D25 3.10849 0.00001 0.00337 0.00389 0.00726 3.11575 D26 -0.03971 0.00005 0.00283 0.00536 0.00819 -0.03152 D27 0.03268 0.00008 0.00061 0.00099 0.00160 0.03429 D28 -3.11552 0.00011 0.00007 0.00247 0.00254 -3.11298 D29 0.03148 0.00005 -0.00067 0.00020 -0.00047 0.03101 D30 -3.12134 -0.00002 0.00019 -0.00221 -0.00202 -3.12336 D31 -3.12843 -0.00002 -0.00118 -0.00098 -0.00216 -3.13059 D32 0.00193 -0.00009 -0.00032 -0.00340 -0.00372 -0.00179 D33 -0.00164 -0.00002 -0.00051 -0.00045 -0.00096 -0.00260 D34 3.12864 0.00002 -0.00075 0.00156 0.00081 3.12945 D35 -3.13196 0.00005 -0.00138 0.00198 0.00060 -3.13136 D36 -0.00168 0.00009 -0.00161 0.00398 0.00237 0.00069 D37 -0.01215 0.00002 0.00177 0.00097 0.00275 -0.00940 D38 3.12192 -0.00003 -0.00108 0.00035 -0.00073 3.12120 D39 3.14077 -0.00002 0.00201 -0.00103 0.00098 -3.14144 D40 -0.00835 -0.00007 -0.00084 -0.00165 -0.00249 -0.01084 D41 -0.00375 -0.00005 -0.00183 -0.00126 -0.00309 -0.00684 D42 -3.13868 -0.00009 -0.00128 -0.00274 -0.00402 3.14049 D43 -3.13787 0.00000 0.00100 -0.00064 0.00036 -3.13751 D44 0.01039 -0.00004 0.00155 -0.00212 -0.00057 0.00982 D45 0.66981 0.00009 -0.03959 -0.00785 -0.04745 0.62236 D46 -2.54007 0.00009 -0.03542 -0.00356 -0.03898 -2.57905 D47 -2.52690 0.00000 -0.04565 -0.01288 -0.05854 -2.58544 D48 0.54640 0.00000 -0.04148 -0.00859 -0.05007 0.49633 D49 3.10317 0.00005 0.00497 0.00492 0.00992 3.11309 D50 -0.04407 0.00003 0.00191 0.00529 0.00723 -0.03684 D51 0.03119 0.00005 0.00084 0.00058 0.00141 0.03260 D52 -3.11605 0.00003 -0.00222 0.00095 -0.00128 -3.11733 D53 -3.12507 -0.00003 -0.00353 -0.00378 -0.00727 -3.13235 D54 0.03292 0.00003 -0.00426 -0.00155 -0.00578 0.02714 D55 -0.04741 -0.00004 0.00075 0.00027 0.00101 -0.04640 D56 3.11058 0.00003 0.00002 0.00250 0.00251 3.11308 D57 -0.00017 -0.00007 -0.00208 -0.00200 -0.00407 -0.00424 D58 -3.13746 -0.00001 0.00140 -0.00088 0.00052 -3.13695 D59 -3.13607 -0.00004 0.00100 -0.00236 -0.00135 -3.13741 D60 0.00982 0.00001 0.00448 -0.00125 0.00324 0.01307 D61 -0.01569 0.00007 0.00164 0.00254 0.00418 -0.01151 D62 3.13908 -0.00002 0.00220 -0.00079 0.00141 3.14048 D63 3.12158 0.00001 -0.00185 0.00142 -0.00044 3.12114 D64 -0.00684 -0.00008 -0.00130 -0.00192 -0.00321 -0.01005 D65 -0.00023 -0.00006 -0.00003 -0.00167 -0.00170 -0.00194 D66 -3.13095 0.00002 -0.00112 0.00120 0.00009 -3.13086 D67 3.12819 0.00003 -0.00059 0.00167 0.00108 3.12927 D68 -0.00252 0.00011 -0.00167 0.00453 0.00286 0.00034 D69 0.03216 0.00004 -0.00114 0.00027 -0.00085 0.03131 D70 -3.12590 -0.00003 -0.00040 -0.00197 -0.00235 -3.12825 D71 -3.12027 -0.00004 -0.00005 -0.00258 -0.00263 -3.12290 D72 0.00485 -0.00011 0.00069 -0.00483 -0.00413 0.00072 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.685379 0.001800 NO RMS Displacement 0.198399 0.001200 NO Predicted change in Energy=-5.096417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508192 0.556807 0.648275 2 6 0 -0.721563 -0.044768 1.985748 3 6 0 0.516610 -0.618024 2.569166 4 6 0 0.894409 -0.667146 3.870827 5 6 0 0.230184 -0.227887 5.105627 6 6 0 1.058015 0.318398 6.106627 7 6 0 0.526341 0.754340 7.317157 8 6 0 -0.842059 0.618499 7.566689 9 6 0 -1.665575 0.047775 6.594757 10 6 0 -1.141703 -0.378400 5.373320 11 1 0 -1.784260 -0.821071 4.623758 12 1 0 -2.727976 -0.078157 6.790296 13 1 0 -1.260178 0.947192 8.515239 14 1 0 1.179531 1.188677 8.070360 15 1 0 2.126395 0.416313 5.919477 16 1 0 1.906297 -1.042976 4.036996 17 1 0 1.255409 -0.951867 1.841470 18 8 0 -1.819274 -0.071774 2.560711 19 6 0 -1.385095 0.716663 -0.376111 20 6 0 -2.814799 0.422751 -0.529801 21 6 0 -3.781253 0.547381 0.484275 22 6 0 -5.121100 0.270550 0.209767 23 6 0 -5.524496 -0.126827 -1.066382 24 6 0 -4.574826 -0.235386 -2.085733 25 6 0 -3.239032 0.054545 -1.823134 26 1 0 -2.503933 -0.019183 -2.623317 27 1 0 -4.877416 -0.534229 -3.086589 28 1 0 -6.571344 -0.340994 -1.268635 29 1 0 -5.857942 0.375484 1.002727 30 1 0 -3.476188 0.850946 1.476440 31 1 0 -0.931174 1.091427 -1.296233 32 1 0 0.526120 0.818177 0.428786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481977 0.000000 3 C 2.473918 1.483937 0.000000 4 C 3.721585 2.559735 1.356270 0.000000 5 C 4.585732 3.266956 2.582225 1.469311 0.000000 6 C 5.683613 4.503380 3.699140 2.448850 1.409160 7 C 6.751538 5.533512 4.942358 3.746103 2.437897 8 C 6.926741 5.621507 5.324492 4.281075 2.814765 9 C 6.079416 4.705601 4.627159 3.805840 2.426396 10 C 4.858189 3.429791 3.266604 2.546882 1.405840 11 H 4.396745 2.948062 3.091372 2.786730 2.154542 12 H 6.561635 5.206774 5.351330 4.689550 3.407527 13 H 7.912459 6.626337 6.400208 5.368323 3.902236 14 H 7.637737 6.492923 5.828102 4.600158 3.420169 15 H 5.894604 4.878287 3.858218 2.624622 2.161703 16 H 4.457858 3.479897 2.065512 1.092144 2.148418 17 H 2.609617 2.179923 1.089411 2.080788 3.497135 18 O 2.402386 1.239468 2.398919 3.071636 3.271276 19 C 1.357895 2.568741 3.751337 5.014733 5.792302 20 C 2.593505 3.305783 4.667450 5.857613 6.438424 21 C 3.277181 3.459302 4.916967 5.899629 6.168433 22 C 4.642537 4.754941 6.175767 7.104152 7.270084 23 C 5.345157 5.691257 7.067775 8.116053 8.439209 24 C 4.963857 5.609005 6.909212 8.098121 8.648922 25 C 3.717205 4.566739 5.818032 7.073003 7.753900 26 H 3.875314 4.941759 6.036900 7.358158 8.200947 27 H 5.850614 6.575660 7.816016 9.040867 9.658874 28 H 6.422024 6.700649 8.065020 9.069615 9.322274 29 H 5.364544 5.246459 6.638953 7.409947 7.366351 30 H 3.095380 2.941031 4.392535 5.209589 5.298309 31 H 2.060545 3.479408 4.467618 5.755332 6.638762 32 H 1.089170 2.173825 2.577594 3.766891 4.801528 6 7 8 9 10 6 C 0.000000 7 C 1.392158 0.000000 8 C 2.414979 1.397582 0.000000 9 C 2.780189 2.413626 1.395908 0.000000 10 C 2.421162 2.800709 2.427852 1.395699 0.000000 11 H 3.402325 3.882678 3.408951 2.157270 1.081979 12 H 3.867607 3.400178 2.155180 1.087562 2.148076 13 H 3.401589 2.159685 1.087478 2.159063 3.412168 14 H 2.151371 1.087484 2.160003 3.402013 3.888172 15 H 1.089059 2.151266 3.400869 3.869220 3.407392 16 H 2.618453 3.986738 4.772075 4.526604 3.393778 17 H 4.454672 5.781508 6.296313 5.667907 4.306852 18 O 4.583072 5.367323 5.146965 4.038742 2.909277 19 C 6.939258 7.927256 7.961947 7.008500 5.857846 20 C 7.684514 8.535099 8.335657 7.226385 6.187724 21 C 7.421711 8.080004 7.668410 6.485652 5.632677 22 C 8.541470 9.090799 8.517956 7.263496 6.551260 23 C 9.745755 10.376551 9.849399 8.579907 7.793710 24 C 9.957427 10.743175 10.384216 9.159412 8.212445 25 C 9.023045 9.910230 9.707333 8.563685 7.508341 26 H 9.434689 10.420840 10.344307 9.256360 8.119784 27 H 10.975953 11.794021 11.450120 10.216805 9.249319 28 H 10.631858 11.193422 10.573944 9.276348 8.578925 29 H 8.595552 8.987470 8.264608 6.996723 6.474050 30 H 6.502403 7.081211 6.639564 5.488221 4.706037 31 H 7.704336 8.742338 8.875979 7.993515 6.832836 32 H 5.724559 6.888667 7.270588 6.589100 5.353676 11 12 13 14 15 11 H 0.000000 12 H 2.477177 0.000000 13 H 4.306395 2.486202 0.000000 14 H 4.970131 4.302562 2.491668 0.000000 15 H 4.301538 4.956586 4.299848 2.473742 0.000000 16 H 3.743494 5.476132 5.834552 4.666529 2.392008 17 H 4.122842 6.412613 7.380637 6.586863 4.388698 18 O 2.195185 4.326104 6.066901 6.398266 5.204598 19 C 5.246204 7.334334 8.895216 8.839852 7.214929 20 C 5.400767 7.337730 9.192641 9.513364 8.124569 21 C 4.795411 6.423908 8.426865 9.086766 8.028630 22 C 5.639987 7.010849 9.183977 10.115821 9.227579 23 C 6.844636 8.339681 10.542552 11.408531 10.374650 24 C 7.290238 9.067496 11.169871 11.759541 10.460137 25 C 6.666745 8.629599 10.563837 10.894548 9.426914 26 H 7.326735 9.416463 11.249366 11.374601 9.726712 27 H 8.312602 10.118348 12.242608 12.811422 11.448412 28 H 7.607033 8.932353 11.206788 12.232448 11.308984 29 H 5.580188 6.595334 8.826332 10.006935 9.376872 30 H 3.945108 5.446111 7.380018 8.078958 7.163688 31 H 6.279467 8.365906 9.818047 9.601959 7.865811 32 H 5.061895 7.201484 8.282405 7.678403 5.733242 16 17 18 19 20 16 H 0.000000 17 H 2.291788 0.000000 18 O 4.123412 3.278040 0.000000 19 C 5.779715 3.830656 3.071655 0.000000 20 C 6.729988 4.907045 3.284340 1.467670 0.000000 21 C 6.891973 5.427494 2.923064 2.551567 1.406385 22 C 8.109090 6.694522 4.067699 3.807886 2.426757 23 C 9.060932 7.423167 5.185316 4.280489 2.816455 24 C 8.952373 7.065969 5.404561 3.742136 2.439624 25 C 7.875284 5.885762 4.609747 2.443226 1.410057 26 H 8.053450 5.910742 5.229308 2.615951 2.162117 27 H 9.850029 7.878562 6.438796 4.594315 3.421603 28 H 10.025612 8.444169 6.108890 5.367719 3.903949 29 H 8.455899 7.284580 4.351803 4.692968 3.407579 30 H 6.254162 5.076554 2.184587 2.796900 2.155410 31 H 6.407047 4.336056 4.125261 1.092299 2.140698 32 H 4.288119 2.379201 3.292110 2.076272 3.498140 21 22 23 24 25 21 C 0.000000 22 C 1.395413 0.000000 23 C 2.428578 1.396135 0.000000 24 C 2.801326 2.413236 1.397403 0.000000 25 C 2.420957 2.778763 2.414315 1.391892 0.000000 26 H 3.407296 3.867798 3.399917 2.150427 1.089081 27 H 3.888769 3.401913 2.160076 1.087465 2.151111 28 H 3.412698 2.159367 1.087504 2.159835 3.401210 29 H 2.147318 1.087536 2.155160 3.399726 3.866159 30 H 1.081484 2.155703 3.408453 3.882809 3.402601 31 H 3.404284 4.527400 4.757687 3.957264 2.584367 32 H 4.316233 5.677935 6.303849 5.783809 4.453161 26 27 28 29 30 26 H 0.000000 27 H 2.472512 0.000000 28 H 4.299134 2.492326 0.000000 29 H 4.955131 4.302501 2.486235 0.000000 30 H 4.302373 4.970250 4.305362 2.474513 0.000000 31 H 2.338413 4.628278 5.819288 5.483688 3.771293 32 H 4.381521 6.586734 7.389107 6.425078 4.137284 31 32 31 H 0.000000 32 H 2.274656 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048307 1.860288 -0.549943 2 6 0 -0.021263 1.065449 0.098520 3 6 0 -1.122762 1.902448 0.635362 4 6 0 -2.446360 1.615102 0.705994 5 6 0 -3.215487 0.420611 0.331149 6 6 0 -4.493238 0.641163 -0.220611 7 6 0 -5.304411 -0.425293 -0.598466 8 6 0 -4.868582 -1.737897 -0.397564 9 6 0 -3.618297 -1.967290 0.179260 10 6 0 -2.793865 -0.902971 0.547377 11 1 0 -1.826059 -1.086292 0.995065 12 1 0 -3.281410 -2.986190 0.355729 13 1 0 -5.503415 -2.574218 -0.680694 14 1 0 -6.280457 -0.233957 -1.038177 15 1 0 -4.840210 1.662734 -0.369112 16 1 0 -3.074214 2.442665 1.043216 17 1 0 -0.835203 2.914938 0.916415 18 8 0 -0.001231 -0.170576 0.188651 19 6 0 2.366463 1.571795 -0.701988 20 6 0 3.186546 0.405941 -0.352270 21 6 0 2.757387 -0.932268 -0.406458 22 6 0 3.640529 -1.962501 -0.081099 23 6 0 4.956235 -1.686990 0.296002 24 6 0 5.397971 -0.361808 0.334700 25 6 0 4.527159 0.669885 -0.003914 26 1 0 4.878824 1.700445 0.015430 27 1 0 6.423194 -0.134292 0.617073 28 1 0 5.635503 -2.497875 0.548441 29 1 0 3.295881 -2.992737 -0.131742 30 1 0 1.738589 -1.153706 -0.693904 31 1 0 2.955625 2.390039 -1.122086 32 1 0 0.745194 2.859062 -0.861173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0610382 0.1710058 0.1514203 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1103.5555661962 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002380 -0.000903 -0.000964 Ang= -0.31 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) = -726.733637461 A.U. after 15 cycles NFock= 15 Conv=0.93D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1531256418 words. Actual scratch disk usage= 1517838946 words. GetIJB would need an additional 58544178 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1176862057D+00 E2= -0.3124951890D+00 alpha-beta T2 = 0.6137258588D+00 E2= -0.1698517914D+01 beta-beta T2 = 0.1176862057D+00 E2= -0.3124951890D+00 ANorm= 0.1359815528D+01 E2 = -0.2323508292D+01 EUMP2 = -0.72905714575326D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.38D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=3.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.35D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.68D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.07D-05 Max=1.91D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.23D-05 Max=1.78D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.58D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.60D-06 Max=1.95D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.45D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.09D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.16D-07 Max=5.70D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.04D-08 Max=8.78D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-08 Max=2.76D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.04D-09 Max=1.89D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.28D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.95D-10 Max=3.94D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.69D-10 Max=7.26D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.20D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.44D-11 Max=5.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000471540 -0.000421824 -0.000590828 2 6 -0.000215120 -0.000046153 0.000088724 3 6 -0.000012989 0.000157829 0.000439004 4 6 0.000054735 -0.000144051 -0.000094100 5 6 0.000039607 -0.000004876 0.000140489 6 6 -0.000013526 -0.000232923 -0.000108388 7 6 -0.000191006 0.000188198 -0.000009774 8 6 0.000191153 -0.000136606 0.000068313 9 6 -0.000066696 -0.000014499 -0.000187334 10 6 0.000083237 0.000237617 -0.000025910 11 1 -0.000082962 -0.000121555 -0.000073841 12 1 -0.000005523 0.000008663 0.000004493 13 1 -0.000016417 0.000070887 -0.000029447 14 1 0.000018779 -0.000081021 0.000044545 15 1 -0.000010868 0.000027480 -0.000026298 16 1 0.000027581 0.000056543 -0.000037275 17 1 -0.000021917 0.000062857 -0.000060267 18 8 -0.000186338 0.000277045 -0.000152209 19 6 0.000520322 0.000375049 0.000116502 20 6 -0.000386867 -0.000287328 -0.000371141 21 6 0.000180584 -0.000355072 -0.000186759 22 6 0.000161198 -0.000069708 0.000198743 23 6 0.000078891 0.000267899 -0.000159147 24 6 -0.000168210 -0.000262100 0.000150614 25 6 0.000169373 0.000203843 0.000219789 26 1 0.000006411 -0.000075627 0.000047909 27 1 -0.000032622 0.000103344 -0.000031253 28 1 0.000025220 -0.000073338 0.000022392 29 1 -0.000017351 -0.000027275 0.000011364 30 1 0.000276955 0.000163356 0.000415868 31 1 0.000012930 0.000102829 0.000065022 32 1 0.000052974 0.000050517 0.000110201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590828 RMS 0.000185653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348874 RMS 0.000358548 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -1.60D-05 DEPred=-5.10D-05 R= 3.13D-01 Trust test= 3.13D-01 RLast= 2.85D-01 DXMaxT set to 1.21D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00157 0.00302 0.01272 0.02262 0.02469 Eigenvalues --- 0.02497 0.02509 0.02574 0.02586 0.02660 Eigenvalues --- 0.02684 0.02706 0.02710 0.02737 0.02761 Eigenvalues --- 0.02775 0.02784 0.02793 0.02807 0.02818 Eigenvalues --- 0.02848 0.02868 0.02923 0.02943 0.02996 Eigenvalues --- 0.03046 0.03069 0.03304 0.03845 0.15429 Eigenvalues --- 0.15919 0.15990 0.15990 0.15998 0.15998 Eigenvalues --- 0.15999 0.16002 0.16004 0.16005 0.16048 Eigenvalues --- 0.16071 0.16292 0.16841 0.20880 0.21750 Eigenvalues --- 0.21997 0.22006 0.22029 0.22215 0.23279 Eigenvalues --- 0.23528 0.24159 0.24458 0.24851 0.26499 Eigenvalues --- 0.32034 0.32356 0.32904 0.32955 0.33061 Eigenvalues --- 0.33227 0.33416 0.33597 0.34008 0.34069 Eigenvalues --- 0.34209 0.34438 0.35198 0.43389 0.44746 Eigenvalues --- 0.47666 0.48804 0.49106 0.50147 0.50162 Eigenvalues --- 0.50270 0.51417 0.51666 0.52867 0.54425 Eigenvalues --- 0.55058 0.55625 0.56403 0.56815 0.57525 Eigenvalues --- 0.59261 0.60738 0.82260 0.98778 1.12612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.51489880D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61869 0.66151 -0.23436 -0.14972 0.10388 Iteration 1 RMS(Cart)= 0.07532714 RMS(Int)= 0.00082275 Iteration 2 RMS(Cart)= 0.00175072 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80053 -0.00008 0.00064 0.00038 0.00102 2.80155 R2 2.56605 -0.00090 -0.00044 -0.00031 -0.00074 2.56531 R3 2.05823 0.00004 -0.00014 0.00005 -0.00009 2.05814 R4 2.80423 -0.00002 -0.00010 0.00017 0.00007 2.80431 R5 2.34225 0.00009 -0.00015 -0.00019 -0.00034 2.34192 R6 2.56298 -0.00031 0.00020 -0.00010 0.00010 2.56308 R7 2.05869 0.00001 -0.00019 0.00008 -0.00011 2.05858 R8 2.77660 -0.00016 -0.00035 -0.00021 -0.00056 2.77603 R9 2.06385 0.00000 0.00006 0.00000 0.00006 2.06392 R10 2.66293 -0.00019 -0.00013 -0.00018 -0.00031 2.66262 R11 2.65665 -0.00007 -0.00003 0.00001 -0.00002 2.65663 R12 2.63080 0.00008 0.00016 0.00002 0.00018 2.63098 R13 2.05802 0.00000 0.00000 0.00002 0.00003 2.05805 R14 2.64105 -0.00009 -0.00013 -0.00007 -0.00020 2.64084 R15 2.05505 0.00001 -0.00002 0.00004 0.00003 2.05507 R16 2.63788 0.00007 0.00026 0.00002 0.00028 2.63817 R17 2.05504 0.00000 -0.00001 0.00004 0.00003 2.05507 R18 2.63749 -0.00013 -0.00035 -0.00007 -0.00043 2.63706 R19 2.05519 0.00001 -0.00003 0.00003 0.00000 2.05520 R20 2.04464 0.00015 0.00015 0.00009 0.00024 2.04489 R21 2.77349 -0.00024 0.00038 0.00011 0.00049 2.77399 R22 2.06415 -0.00001 0.00000 -0.00001 -0.00001 2.06414 R23 2.65768 -0.00026 -0.00041 -0.00005 -0.00046 2.65723 R24 2.66462 -0.00037 -0.00069 -0.00034 -0.00103 2.66359 R25 2.63695 -0.00022 -0.00032 -0.00022 -0.00054 2.63641 R26 2.04371 0.00051 0.00053 0.00035 0.00088 2.04458 R27 2.63831 0.00008 0.00030 0.00000 0.00030 2.63861 R28 2.05514 0.00002 -0.00006 0.00009 0.00002 2.05517 R29 2.64071 -0.00001 -0.00015 -0.00006 -0.00021 2.64050 R30 2.05508 -0.00001 0.00000 0.00002 0.00001 2.05510 R31 2.63030 0.00015 0.00036 0.00016 0.00052 2.63082 R32 2.05501 0.00001 0.00000 0.00003 0.00002 2.05503 R33 2.05806 -0.00003 0.00000 0.00000 0.00000 2.05806 A1 2.25964 -0.00162 -0.00298 -0.00047 -0.00345 2.25619 A2 1.99985 0.00073 0.00226 -0.00020 0.00207 2.00191 A3 2.01859 0.00091 0.00074 0.00090 0.00164 2.02023 A4 1.97306 0.00065 0.00159 0.00009 0.00167 1.97473 A5 2.15916 -0.00071 -0.00173 -0.00029 -0.00202 2.15714 A6 2.15096 0.00006 0.00015 0.00020 0.00034 2.15130 A7 2.24432 -0.00028 -0.00002 0.00040 0.00038 2.24469 A8 2.00602 0.00006 0.00100 -0.00059 0.00042 2.00644 A9 2.02759 0.00023 -0.00100 0.00010 -0.00090 2.02668 A10 2.30474 -0.00067 0.00058 -0.00077 -0.00019 2.30455 A11 2.00047 0.00031 -0.00012 0.00007 -0.00005 2.00042 A12 1.97562 0.00036 -0.00009 0.00053 0.00044 1.97606 A13 2.03454 0.00023 0.00082 0.00028 0.00110 2.03564 A14 2.17628 -0.00034 -0.00091 -0.00043 -0.00134 2.17494 A15 2.07090 0.00011 -0.00006 0.00011 0.00005 2.07095 A16 2.11147 -0.00008 -0.00003 -0.00013 -0.00016 2.11131 A17 2.08185 0.00003 -0.00006 0.00002 -0.00004 2.08180 A18 2.08970 0.00005 0.00008 0.00007 0.00015 2.08985 A19 2.09295 0.00000 -0.00006 0.00000 -0.00007 2.09288 A20 2.09200 0.00000 -0.00001 0.00002 0.00001 2.09201 A21 2.09816 0.00000 0.00006 -0.00005 0.00001 2.09817 A22 2.08639 0.00002 0.00008 0.00009 0.00017 2.08656 A23 2.09765 -0.00001 0.00005 -0.00006 -0.00002 2.09763 A24 2.09910 -0.00001 -0.00011 -0.00001 -0.00013 2.09898 A25 2.10918 -0.00005 -0.00018 -0.00011 -0.00030 2.10888 A26 2.09261 0.00002 0.00003 -0.00004 -0.00001 2.09260 A27 2.08134 0.00003 0.00016 0.00013 0.00028 2.08163 A28 2.09466 0.00000 0.00022 -0.00003 0.00019 2.09486 A29 2.08451 0.00001 0.00052 -0.00004 0.00047 2.08499 A30 2.10400 -0.00001 -0.00075 0.00007 -0.00068 2.10332 A31 2.32471 -0.00235 -0.00393 -0.00227 -0.00620 2.31851 A32 1.99052 0.00114 0.00198 0.00099 0.00297 1.99349 A33 1.96634 0.00121 0.00222 0.00122 0.00344 1.96978 A34 2.18482 -0.00139 -0.00363 -0.00149 -0.00511 2.17971 A35 2.02798 0.00104 0.00300 0.00119 0.00420 2.03217 A36 2.06889 0.00036 0.00042 0.00030 0.00071 2.06961 A37 2.09486 -0.00002 0.00036 0.00004 0.00039 2.09525 A38 2.08579 -0.00014 0.00032 -0.00048 -0.00016 2.08563 A39 2.10251 0.00016 -0.00067 0.00044 -0.00024 2.10227 A40 2.11030 -0.00014 -0.00062 -0.00026 -0.00090 2.10941 A41 2.08056 0.00008 0.00050 0.00026 0.00075 2.08131 A42 2.09228 0.00006 0.00014 -0.00001 0.00012 2.09240 A43 2.08578 0.00008 0.00026 0.00021 0.00047 2.08625 A44 2.09923 -0.00004 -0.00015 -0.00008 -0.00024 2.09899 A45 2.09813 -0.00004 -0.00007 -0.00011 -0.00019 2.09794 A46 2.09255 -0.00002 0.00006 0.00000 0.00006 2.09261 A47 2.09857 0.00000 -0.00003 -0.00011 -0.00015 2.09842 A48 2.09199 0.00002 -0.00004 0.00008 0.00003 2.09203 A49 2.11318 -0.00026 -0.00049 -0.00033 -0.00082 2.11235 A50 2.08118 0.00011 0.00016 0.00010 0.00026 2.08145 A51 2.08869 0.00015 0.00031 0.00018 0.00049 2.08918 D1 2.66760 0.00013 0.04059 -0.00988 0.03071 2.69831 D2 -0.47119 0.00014 0.03975 -0.00696 0.03279 -0.43840 D3 -0.35946 -0.00013 0.04023 -0.01252 0.02771 -0.33175 D4 2.78494 -0.00012 0.03938 -0.00960 0.02979 2.81473 D5 0.04821 -0.00030 0.00804 -0.00321 0.00483 0.05304 D6 -3.02647 -0.00039 0.00203 -0.00196 0.00006 -3.02641 D7 3.07425 -0.00005 0.00848 -0.00061 0.00787 3.08213 D8 -0.00043 -0.00013 0.00247 0.00064 0.00311 0.00268 D9 2.54888 0.00023 0.04626 -0.00709 0.03917 2.58805 D10 -0.47728 0.00011 0.04647 -0.00604 0.04043 -0.43686 D11 -0.59551 0.00021 0.04710 -0.01000 0.03710 -0.55842 D12 2.66151 0.00009 0.04731 -0.00896 0.03835 2.69987 D13 0.03368 -0.00005 0.00884 -0.00157 0.00727 0.04095 D14 -3.02784 -0.00010 0.00259 0.00130 0.00388 -3.02395 D15 3.05864 0.00007 0.00873 -0.00266 0.00607 3.06471 D16 -0.00288 0.00002 0.00249 0.00020 0.00269 -0.00019 D17 -2.49924 -0.00013 -0.00877 0.00174 -0.00703 -2.50627 D18 0.70135 -0.00019 -0.00582 0.00256 -0.00325 0.69809 D19 0.56315 -0.00008 -0.00259 -0.00111 -0.00370 0.55946 D20 -2.51944 -0.00014 0.00036 -0.00028 0.00008 -2.51936 D21 -3.13295 -0.00004 0.00145 -0.00118 0.00027 -3.13268 D22 0.02856 -0.00002 0.00266 0.00063 0.00329 0.03185 D23 -0.04664 0.00000 -0.00136 -0.00197 -0.00332 -0.04996 D24 3.11488 0.00002 -0.00014 -0.00016 -0.00031 3.11458 D25 3.11575 0.00007 -0.00232 0.00131 -0.00101 3.11474 D26 -0.03152 0.00007 -0.00340 0.00096 -0.00244 -0.03396 D27 0.03429 0.00001 0.00066 0.00215 0.00281 0.03710 D28 -3.11298 0.00001 -0.00042 0.00179 0.00138 -3.11160 D29 0.03101 0.00001 0.00172 0.00155 0.00328 0.03429 D30 -3.12336 -0.00003 0.00003 -0.00088 -0.00085 -3.12421 D31 -3.13059 -0.00001 0.00050 -0.00026 0.00024 -3.13035 D32 -0.00179 -0.00005 -0.00119 -0.00269 -0.00388 -0.00567 D33 -0.00260 -0.00003 -0.00137 -0.00130 -0.00267 -0.00526 D34 3.12945 0.00002 0.00027 0.00057 0.00085 3.13029 D35 -3.13136 0.00002 0.00033 0.00114 0.00147 -3.12989 D36 0.00069 0.00007 0.00197 0.00302 0.00499 0.00567 D37 -0.00940 0.00003 0.00069 0.00151 0.00220 -0.00720 D38 3.12120 0.00002 0.00015 -0.00029 -0.00014 3.12106 D39 -3.14144 -0.00002 -0.00095 -0.00036 -0.00131 3.14043 D40 -0.01084 -0.00003 -0.00149 -0.00216 -0.00366 -0.01450 D41 -0.00684 -0.00001 -0.00035 -0.00195 -0.00230 -0.00914 D42 3.14049 -0.00002 0.00074 -0.00160 -0.00086 3.13964 D43 -3.13751 -0.00001 0.00019 -0.00016 0.00003 -3.13748 D44 0.00982 -0.00001 0.00128 0.00019 0.00147 0.01130 D45 0.62236 -0.00034 0.01469 0.00107 0.01576 0.63812 D46 -2.57905 -0.00019 0.01082 0.00104 0.01185 -2.56720 D47 -2.58544 -0.00026 0.02063 -0.00017 0.02047 -2.56498 D48 0.49633 -0.00011 0.01676 -0.00020 0.01656 0.51289 D49 3.11309 0.00013 -0.00284 0.00150 -0.00134 3.11175 D50 -0.03684 0.00011 -0.00352 0.00076 -0.00276 -0.03960 D51 0.03260 -0.00004 0.00103 0.00151 0.00254 0.03514 D52 -3.11733 -0.00007 0.00035 0.00077 0.00112 -3.11621 D53 -3.13235 -0.00002 0.00237 -0.00124 0.00112 -3.13122 D54 0.02714 -0.00001 0.00404 0.00124 0.00527 0.03241 D55 -0.04640 0.00006 -0.00141 -0.00134 -0.00275 -0.04915 D56 3.11308 0.00007 0.00026 0.00114 0.00140 3.11448 D57 -0.00424 -0.00002 -0.00097 -0.00214 -0.00312 -0.00735 D58 -3.13695 -0.00001 0.00002 0.00019 0.00021 -3.13674 D59 -3.13741 0.00001 -0.00030 -0.00139 -0.00168 -3.13910 D60 0.01307 0.00001 0.00070 0.00094 0.00164 0.01471 D61 -0.01151 0.00008 0.00129 0.00255 0.00383 -0.00768 D62 3.14048 -0.00001 -0.00070 -0.00039 -0.00110 3.13939 D63 3.12114 0.00007 0.00029 0.00020 0.00049 3.12163 D64 -0.01005 -0.00002 -0.00170 -0.00274 -0.00444 -0.01449 D65 -0.00194 -0.00007 -0.00166 -0.00234 -0.00400 -0.00593 D66 -3.13086 -0.00001 -0.00001 0.00046 0.00045 -3.13041 D67 3.12927 0.00003 0.00033 0.00060 0.00093 3.13020 D68 0.00034 0.00008 0.00198 0.00340 0.00538 0.00572 D69 0.03131 -0.00001 0.00174 0.00177 0.00350 0.03481 D70 -3.12825 -0.00002 0.00005 -0.00072 -0.00067 -3.12892 D71 -3.12290 -0.00006 0.00010 -0.00103 -0.00093 -3.12383 D72 0.00072 -0.00007 -0.00159 -0.00352 -0.00510 -0.00438 Item Value Threshold Converged? Maximum Force 0.002349 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.243102 0.001800 NO RMS Displacement 0.075450 0.001200 NO Predicted change in Energy=-2.950604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468116 0.533567 0.600192 2 6 0 -0.675980 -0.033156 1.954247 3 6 0 0.566254 -0.579166 2.555009 4 6 0 0.924568 -0.625944 3.862312 5 6 0 0.227181 -0.216616 5.088731 6 6 0 1.021145 0.340076 6.110979 7 6 0 0.455048 0.749014 7.315418 8 6 0 -0.913057 0.571385 7.538285 9 6 0 -1.702620 -0.010708 6.544938 10 6 0 -1.144381 -0.409277 5.329677 11 1 0 -1.760869 -0.861606 4.563974 12 1 0 -2.764279 -0.169145 6.719779 13 1 0 -1.357938 0.879568 8.481549 14 1 0 1.082193 1.191306 8.085950 15 1 0 2.089507 0.470253 5.944431 16 1 0 1.943872 -0.974398 4.042450 17 1 0 1.325314 -0.890248 1.838246 18 8 0 -1.774728 -0.055415 2.527041 19 6 0 -1.357671 0.684173 -0.414116 20 6 0 -2.795862 0.413506 -0.528866 21 6 0 -3.734839 0.604578 0.500237 22 6 0 -5.086492 0.347585 0.269213 23 6 0 -5.528648 -0.091879 -0.980190 24 6 0 -4.605933 -0.267564 -2.014677 25 6 0 -3.257929 0.002579 -1.795496 26 1 0 -2.543234 -0.124092 -2.607444 27 1 0 -4.939256 -0.599373 -2.995189 28 1 0 -6.584318 -0.291255 -1.148982 29 1 0 -5.802141 0.504128 1.073018 30 1 0 -3.399184 0.942681 1.471644 31 1 0 -0.914637 1.028749 -1.351185 32 1 0 0.566959 0.773928 0.361385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482514 0.000000 3 C 2.475764 1.483976 0.000000 4 C 3.731683 2.560051 1.356325 0.000000 5 C 4.603607 3.267162 2.581892 1.469014 0.000000 6 C 5.711752 4.505325 3.700926 2.449291 1.408998 7 C 6.781808 5.534724 4.943473 3.746319 2.437724 8 C 6.952448 5.621668 5.324018 4.280566 2.814498 9 C 6.095920 4.704140 4.624983 3.804880 2.426328 10 C 4.869735 3.428468 3.264035 2.545714 1.405830 11 H 4.396508 2.945163 3.087267 2.785577 2.154930 12 H 6.573851 5.204785 5.348447 4.688431 3.407551 13 H 7.938973 6.625994 6.399555 5.367844 3.901978 14 H 7.672852 6.495249 5.830272 4.600692 3.420031 15 H 5.925060 4.880871 3.861317 2.625634 2.161543 16 H 4.465511 3.479964 2.065556 1.092177 2.148480 17 H 2.603156 2.180192 1.089354 2.080215 3.496473 18 O 2.401433 1.239288 2.399020 3.065069 3.255132 19 C 1.357502 2.566790 3.756756 5.021240 5.796939 20 C 2.589901 3.295339 4.668994 5.848461 6.410401 21 C 3.269023 3.446371 4.911491 5.876037 6.117700 22 C 4.633954 4.736763 6.167436 7.070429 7.195916 23 C 5.338330 5.671222 7.062783 8.085731 8.365221 24 C 4.959927 5.590334 6.908736 8.077987 8.591856 25 C 3.715417 4.552836 5.821485 7.063930 7.719237 26 H 3.876539 4.929902 6.043751 7.357666 8.180151 27 H 5.848197 6.556909 7.817656 9.022774 9.601476 28 H 6.414660 6.678705 8.058109 9.033739 9.236403 29 H 5.355021 5.229031 6.627690 7.369249 7.279983 30 H 3.085120 2.932747 4.383423 5.183697 5.251458 31 H 2.062149 3.480012 4.476247 5.770722 6.657868 32 H 1.089120 2.175659 2.577373 3.787349 4.841945 6 7 8 9 10 6 C 0.000000 7 C 1.392253 0.000000 8 C 2.414921 1.397474 0.000000 9 C 2.780335 2.413783 1.396059 0.000000 10 C 2.421046 2.800533 2.427583 1.395473 0.000000 11 H 3.402479 3.882632 3.408632 2.156766 1.082109 12 H 3.867736 3.400275 2.155310 1.087563 2.148050 13 H 3.401571 2.159589 1.087494 2.159134 3.411894 14 H 2.151472 1.087498 2.159921 3.402166 3.887999 15 H 1.089074 2.151457 3.400880 3.869387 3.407276 16 H 2.618794 3.987363 4.772038 4.526372 3.393173 17 H 4.456732 5.783075 6.295801 5.665237 4.303582 18 O 4.562667 5.342992 5.123272 4.018792 2.894361 19 C 6.953706 7.939512 7.965619 7.002162 5.850836 20 C 7.659143 8.497869 8.285457 7.170344 6.142221 21 C 7.360012 8.001420 7.582723 6.406786 5.573317 22 C 8.451598 8.973228 8.384930 7.138886 6.459209 23 C 9.662869 10.262984 9.711231 8.442312 7.690055 24 C 9.902500 10.662909 10.276198 9.042246 8.120465 25 C 8.996484 9.866718 9.640614 8.484221 7.443440 26 H 9.430331 10.402654 10.299368 9.191604 8.064491 27 H 10.923884 11.714320 11.337329 10.091401 9.150989 28 H 10.533217 11.058069 10.410377 9.116253 8.460488 29 H 8.483230 8.841943 8.106007 6.856605 6.375592 30 H 6.436293 7.003022 6.566797 5.433745 4.668655 31 H 7.739859 8.778628 8.901228 8.003134 6.837735 32 H 5.783800 6.954979 7.330714 6.633473 5.386333 11 12 13 14 15 11 H 0.000000 12 H 2.476657 0.000000 13 H 4.305976 2.486248 0.000000 14 H 4.970086 4.302627 2.491569 0.000000 15 H 4.301732 4.956736 4.299927 2.474005 0.000000 16 H 3.742969 5.475693 5.834787 4.667189 2.392856 17 H 4.117637 6.408910 7.380078 6.589823 4.392688 18 O 2.190715 4.309432 6.041860 6.373208 5.185286 19 C 5.228133 7.321145 8.897810 8.857835 7.236016 20 C 5.351087 7.272093 9.136324 9.479416 8.110094 21 C 4.749760 6.342188 8.332264 9.005059 7.973726 22 C 5.564790 6.875281 9.034799 9.993294 9.149760 23 C 6.747325 8.181517 10.385713 11.293567 10.310318 24 C 7.192074 8.927043 11.046997 11.683567 10.426921 25 C 6.590210 8.531301 10.487932 10.857840 9.419143 26 H 7.251569 9.329951 11.197233 11.367615 9.744235 27 H 8.204381 9.964750 12.113159 12.737976 11.422102 28 H 7.498588 8.747857 11.019664 12.093690 11.230834 29 H 5.512158 6.447311 8.647441 9.851268 9.274153 30 H 3.937262 5.402054 7.301331 7.993347 7.096107 31 H 6.267269 8.366397 9.843853 9.647449 7.909667 32 H 5.074989 7.239870 8.345864 7.752972 5.794893 16 17 18 19 20 16 H 0.000000 17 H 2.290897 0.000000 18 O 4.119342 3.283541 0.000000 19 C 5.788957 3.840618 3.061263 0.000000 20 C 6.729657 4.928193 3.255943 1.467930 0.000000 21 C 6.876642 5.443337 2.895783 2.548196 1.406143 22 C 8.087705 6.716052 4.028397 3.805829 2.426574 23 C 9.046784 7.453708 5.137501 4.280156 2.815533 24 C 8.949209 7.100172 5.356111 3.744169 2.438821 25 C 7.880027 5.916700 4.570292 2.446172 1.409510 26 H 8.067108 5.942796 5.192134 2.620981 2.161786 27 H 9.851216 7.917799 6.387891 4.597519 3.420938 28 H 10.007381 8.476119 6.058128 5.367431 3.903028 29 H 8.426404 7.302771 4.318255 4.690127 3.407632 30 H 6.231572 5.080837 2.179201 2.791181 2.155473 31 H 6.424560 4.344239 4.117743 1.092296 2.143301 32 H 4.301485 2.350682 3.295660 2.076935 3.497287 21 22 23 24 25 21 C 0.000000 22 C 1.395128 0.000000 23 C 2.427852 1.396294 0.000000 24 C 2.800754 2.413607 1.397294 0.000000 25 C 2.420792 2.779514 2.414500 1.392168 0.000000 26 H 3.407133 3.868565 3.400248 2.150972 1.089079 27 H 3.888203 3.402165 2.159897 1.087477 2.151389 28 H 3.412032 2.159369 1.087511 2.159629 3.401350 29 H 2.147535 1.087548 2.155385 3.400041 3.866903 30 H 1.081948 2.155688 3.408287 3.882701 3.402639 31 H 3.400180 4.527035 4.762619 3.968162 2.596430 32 H 4.307369 5.670253 6.301259 5.786984 4.458349 26 27 28 29 30 26 H 0.000000 27 H 2.473289 0.000000 28 H 4.299466 2.491916 0.000000 29 H 4.955898 4.302626 2.486306 0.000000 30 H 4.302280 4.970146 4.305270 2.474961 0.000000 31 H 2.357871 4.642315 5.824824 5.480847 3.761482 32 H 4.392458 6.593250 7.386243 6.414409 4.122068 31 32 31 H 0.000000 32 H 2.278806 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074127 1.914160 -0.527205 2 6 0 -0.014825 1.115967 0.085104 3 6 0 -1.133378 1.948392 0.593133 4 6 0 -2.453129 1.642852 0.660364 5 6 0 -3.199906 0.425697 0.315601 6 6 0 -4.479050 0.607416 -0.246576 7 6 0 -5.269126 -0.483997 -0.597244 8 6 0 -4.811863 -1.782028 -0.354431 9 6 0 -3.560128 -1.972344 0.233719 10 6 0 -2.756831 -0.883208 0.574074 11 1 0 -1.788189 -1.036629 1.031408 12 1 0 -3.206881 -2.979473 0.442765 13 1 0 -5.429838 -2.637507 -0.616929 14 1 0 -6.247059 -0.323005 -1.044883 15 1 0 -4.842683 1.617927 -0.427461 16 1 0 -3.096366 2.469739 0.969161 17 1 0 -0.864317 2.971974 0.851159 18 8 0 0.005855 -0.120186 0.170728 19 6 0 2.389360 1.608510 -0.667032 20 6 0 3.177121 0.414480 -0.337574 21 6 0 2.719776 -0.909622 -0.459342 22 6 0 3.568411 -1.973020 -0.150495 23 6 0 4.878996 -1.743742 0.273103 24 6 0 5.348775 -0.432140 0.380060 25 6 0 4.512242 0.633020 0.057912 26 1 0 4.885466 1.653532 0.131068 27 1 0 6.370734 -0.240872 0.698844 28 1 0 5.531560 -2.579891 0.513302 29 1 0 3.202693 -2.992023 -0.253667 30 1 0 1.704685 -1.094830 -0.784763 31 1 0 3.000441 2.425979 -1.056182 32 1 0 0.789488 2.924213 -0.818678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0339703 0.1739649 0.1530322 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1105.3061123597 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000685 0.000343 0.000546 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) = -726.733633695 A.U. after 13 cycles NFock= 13 Conv=0.48D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1539311746 words. Actual scratch disk usage= 1525898370 words. GetIJB would need an additional 58547572 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177043827D+00 E2= -0.3125342675D+00 alpha-beta T2 = 0.6136644213D+00 E2= -0.1698467373D+01 beta-beta T2 = 0.1177043827D+00 E2= -0.3125342675D+00 ANorm= 0.1359806305D+01 E2 = -0.2323535908D+01 EUMP2 = -0.72905716960273D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.11D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.79D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.61D-06 Max=1.94D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.51D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.66D-07 Max=2.11D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-07 Max=5.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.09D-08 Max=9.09D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=2.86D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.26D-09 Max=2.00D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.32D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.07D-10 Max=4.10D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.72D-10 Max=7.53D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.29D-11 Max=2.10D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.49D-11 Max=6.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000043401 -0.000203029 0.000050131 2 6 0.000263510 -0.000332417 -0.000304860 3 6 -0.000131303 0.000253023 -0.000118039 4 6 0.000020153 -0.000034977 0.000098484 5 6 -0.000021737 -0.000139250 0.000081214 6 6 0.000038688 -0.000039841 -0.000067194 7 6 -0.000055663 0.000017628 -0.000003274 8 6 0.000023727 0.000003070 0.000008051 9 6 0.000044707 -0.000023472 0.000032257 10 6 -0.000119030 0.000041763 -0.000044448 11 1 0.000075458 -0.000004053 0.000139083 12 1 -0.000000511 0.000018453 -0.000006386 13 1 0.000001480 0.000023986 -0.000006895 14 1 0.000002944 -0.000023094 0.000006718 15 1 -0.000006715 0.000002679 -0.000004582 16 1 0.000005426 0.000023066 -0.000017611 17 1 -0.000022555 0.000037442 0.000014004 18 8 -0.000065748 0.000197843 0.000144426 19 6 0.000050873 0.000264574 -0.000036885 20 6 -0.000184511 -0.000169369 -0.000077386 21 6 0.000057660 0.000028133 0.000196800 22 6 -0.000010225 0.000029920 -0.000102924 23 6 0.000001604 0.000028805 0.000027903 24 6 -0.000006168 -0.000045054 0.000053789 25 6 0.000131094 0.000015193 0.000050416 26 1 0.000006155 -0.000001683 0.000011813 27 1 -0.000006717 0.000041166 -0.000010619 28 1 0.000012900 -0.000025824 -0.000004160 29 1 0.000006235 -0.000037141 0.000007663 30 1 -0.000081464 0.000036545 -0.000155088 31 1 0.000010658 -0.000016642 0.000009994 32 1 0.000002476 0.000032557 0.000027606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332417 RMS 0.000093596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503397 RMS 0.000098482 Search for a local minimum. Step number 22 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 17 18 19 20 21 22 DE= -2.38D-05 DEPred=-2.95D-05 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.0377D+00 3.2193D-01 Trust test= 8.08D-01 RLast= 1.07D-01 DXMaxT set to 1.21D+00 ITU= 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00169 0.00263 0.01346 0.01711 0.02469 Eigenvalues --- 0.02494 0.02520 0.02574 0.02627 0.02668 Eigenvalues --- 0.02687 0.02701 0.02709 0.02755 0.02766 Eigenvalues --- 0.02775 0.02786 0.02791 0.02811 0.02845 Eigenvalues --- 0.02852 0.02888 0.02919 0.02955 0.02998 Eigenvalues --- 0.03057 0.03103 0.03280 0.03798 0.15426 Eigenvalues --- 0.15892 0.15990 0.15991 0.15998 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16005 0.16045 Eigenvalues --- 0.16058 0.16278 0.16825 0.20996 0.21208 Eigenvalues --- 0.21996 0.22006 0.22034 0.22227 0.23310 Eigenvalues --- 0.23574 0.24355 0.24654 0.24870 0.26676 Eigenvalues --- 0.32033 0.32356 0.32903 0.32957 0.33061 Eigenvalues --- 0.33227 0.33417 0.33596 0.34009 0.34068 Eigenvalues --- 0.34210 0.34443 0.35204 0.43389 0.45074 Eigenvalues --- 0.47545 0.48956 0.49498 0.50141 0.50275 Eigenvalues --- 0.50376 0.51355 0.51897 0.53066 0.54428 Eigenvalues --- 0.55055 0.55566 0.56434 0.56804 0.57542 Eigenvalues --- 0.59210 0.60712 0.89949 0.93621 1.11599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.37601677D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04693 0.42803 -1.58523 1.14103 -0.03075 Iteration 1 RMS(Cart)= 0.05433307 RMS(Int)= 0.00045450 Iteration 2 RMS(Cart)= 0.00097699 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80155 -0.00006 0.00011 0.00035 0.00046 2.80200 R2 2.56531 0.00005 -0.00051 -0.00009 -0.00060 2.56471 R3 2.05814 0.00000 -0.00008 0.00004 -0.00004 2.05810 R4 2.80431 -0.00013 -0.00040 -0.00009 -0.00049 2.80382 R5 2.34192 0.00012 0.00000 -0.00005 -0.00005 2.34187 R6 2.56308 0.00021 0.00007 0.00015 0.00022 2.56331 R7 2.05858 -0.00004 -0.00008 -0.00011 -0.00019 2.05839 R8 2.77603 0.00009 -0.00007 -0.00001 -0.00007 2.77596 R9 2.06392 -0.00001 0.00005 -0.00004 0.00001 2.06392 R10 2.66262 -0.00004 -0.00025 -0.00006 -0.00031 2.66231 R11 2.65663 0.00005 -0.00010 0.00002 -0.00007 2.65656 R12 2.63098 0.00000 0.00012 0.00005 0.00017 2.63115 R13 2.05805 -0.00001 0.00002 -0.00005 -0.00003 2.05802 R14 2.64084 -0.00006 -0.00017 -0.00004 -0.00021 2.64063 R15 2.05507 0.00000 0.00004 -0.00006 -0.00002 2.05505 R16 2.63817 -0.00002 0.00014 0.00005 0.00019 2.63836 R17 2.05507 0.00000 0.00004 -0.00005 -0.00001 2.05505 R18 2.63706 0.00002 -0.00021 -0.00003 -0.00024 2.63683 R19 2.05520 0.00000 0.00003 -0.00007 -0.00004 2.05516 R20 2.04489 -0.00014 0.00006 -0.00014 -0.00008 2.04481 R21 2.77399 0.00009 0.00058 0.00003 0.00060 2.77459 R22 2.06414 -0.00001 0.00000 -0.00007 -0.00006 2.06408 R23 2.65723 0.00003 -0.00039 0.00000 -0.00039 2.65683 R24 2.66359 -0.00012 -0.00073 -0.00021 -0.00095 2.66264 R25 2.63641 0.00002 -0.00027 -0.00005 -0.00032 2.63609 R26 2.04458 -0.00015 0.00026 0.00008 0.00034 2.04492 R27 2.63861 -0.00005 0.00001 0.00016 0.00017 2.63879 R28 2.05517 0.00000 0.00008 -0.00013 -0.00005 2.05512 R29 2.64050 -0.00003 -0.00009 -0.00010 -0.00018 2.64032 R30 2.05510 -0.00001 0.00002 -0.00005 -0.00003 2.05507 R31 2.63082 -0.00001 0.00032 0.00005 0.00037 2.63118 R32 2.05503 0.00000 0.00002 -0.00003 -0.00001 2.05503 R33 2.05806 0.00000 -0.00001 -0.00003 -0.00004 2.05802 A1 2.25619 0.00027 -0.00195 -0.00015 -0.00211 2.25408 A2 2.00191 -0.00015 0.00145 -0.00011 0.00134 2.00325 A3 2.02023 -0.00012 0.00082 0.00015 0.00097 2.02120 A4 1.97473 -0.00018 0.00162 -0.00051 0.00111 1.97584 A5 2.15714 0.00009 -0.00147 0.00032 -0.00115 2.15600 A6 2.15130 0.00009 -0.00015 0.00019 0.00004 2.15135 A7 2.24469 0.00050 0.00052 0.00065 0.00117 2.24586 A8 2.00644 -0.00026 0.00043 -0.00047 -0.00003 2.00640 A9 2.02668 -0.00023 -0.00075 -0.00012 -0.00087 2.02581 A10 2.30455 0.00047 -0.00015 0.00053 0.00039 2.30494 A11 2.00042 -0.00025 -0.00008 -0.00021 -0.00029 2.00014 A12 1.97606 -0.00022 0.00025 -0.00022 0.00003 1.97609 A13 2.03564 -0.00029 0.00010 -0.00013 -0.00003 2.03561 A14 2.17494 0.00033 -0.00036 0.00021 -0.00015 2.17480 A15 2.07095 -0.00004 0.00024 -0.00009 0.00016 2.07111 A16 2.11131 0.00004 -0.00018 0.00006 -0.00012 2.11118 A17 2.08180 -0.00002 0.00004 -0.00007 -0.00003 2.08177 A18 2.08985 -0.00001 0.00015 -0.00001 0.00014 2.08999 A19 2.09288 0.00001 -0.00002 -0.00001 -0.00003 2.09285 A20 2.09201 -0.00001 0.00002 0.00000 0.00001 2.09202 A21 2.09817 -0.00001 0.00000 0.00001 0.00000 2.09817 A22 2.08656 -0.00002 0.00012 -0.00004 0.00007 2.08664 A23 2.09763 0.00000 -0.00003 0.00002 -0.00002 2.09761 A24 2.09898 0.00002 -0.00008 0.00003 -0.00005 2.09893 A25 2.10888 0.00003 -0.00013 0.00002 -0.00011 2.10877 A26 2.09260 -0.00002 0.00001 -0.00001 0.00000 2.09261 A27 2.08163 -0.00001 0.00013 -0.00001 0.00012 2.08175 A28 2.09486 -0.00002 -0.00003 0.00004 0.00001 2.09486 A29 2.08499 0.00003 0.00042 0.00013 0.00055 2.08554 A30 2.10332 -0.00001 -0.00039 -0.00017 -0.00056 2.10276 A31 2.31851 0.00015 -0.00390 -0.00059 -0.00448 2.31403 A32 1.99349 -0.00009 0.00174 0.00038 0.00213 1.99562 A33 1.96978 -0.00007 0.00214 0.00018 0.00233 1.97211 A34 2.17971 0.00018 -0.00251 -0.00052 -0.00302 2.17669 A35 2.03217 -0.00023 0.00175 0.00025 0.00201 2.03418 A36 2.06961 0.00005 0.00072 0.00021 0.00093 2.07054 A37 2.09525 -0.00006 0.00002 -0.00018 -0.00016 2.09509 A38 2.08563 0.00006 0.00022 0.00020 0.00043 2.08605 A39 2.10227 0.00001 -0.00024 -0.00002 -0.00025 2.10201 A40 2.10941 0.00002 -0.00047 0.00003 -0.00043 2.10897 A41 2.08131 -0.00001 0.00044 -0.00006 0.00039 2.08170 A42 2.09240 -0.00001 0.00003 0.00002 0.00005 2.09245 A43 2.08625 -0.00001 0.00033 -0.00001 0.00032 2.08656 A44 2.09899 0.00002 -0.00014 0.00005 -0.00009 2.09890 A45 2.09794 -0.00001 -0.00018 -0.00004 -0.00022 2.09771 A46 2.09261 0.00001 -0.00001 0.00001 0.00000 2.09261 A47 2.09842 0.00000 -0.00013 0.00004 -0.00009 2.09834 A48 2.09203 0.00000 0.00012 -0.00006 0.00006 2.09209 A49 2.11235 -0.00001 -0.00060 -0.00009 -0.00070 2.11165 A50 2.08145 -0.00001 0.00010 0.00008 0.00018 2.08163 A51 2.08918 0.00002 0.00049 0.00000 0.00049 2.08967 D1 2.69831 -0.00006 0.02760 -0.00263 0.02497 2.72328 D2 -0.43840 -0.00014 0.02583 -0.00269 0.02314 -0.41526 D3 -0.33175 -0.00005 0.02400 -0.00141 0.02259 -0.30916 D4 2.81473 -0.00013 0.02223 -0.00147 0.02076 2.83549 D5 0.05304 -0.00009 0.00020 -0.00019 0.00001 0.05305 D6 -3.02641 0.00003 -0.00004 0.00045 0.00040 -3.02601 D7 3.08213 -0.00011 0.00387 -0.00144 0.00243 3.08456 D8 0.00268 0.00002 0.00362 -0.00080 0.00282 0.00550 D9 2.58805 0.00001 0.03021 0.00241 0.03262 2.62067 D10 -0.43686 -0.00001 0.02805 0.00172 0.02978 -0.40708 D11 -0.55842 0.00009 0.03198 0.00248 0.03445 -0.52396 D12 2.69987 0.00007 0.02982 0.00179 0.03160 2.73147 D13 0.04095 -0.00003 0.00046 0.00157 0.00202 0.04297 D14 -3.02395 0.00001 -0.00033 -0.00016 -0.00049 -3.02444 D15 3.06471 0.00000 0.00269 0.00225 0.00495 3.06966 D16 -0.00019 0.00003 0.00191 0.00052 0.00243 0.00224 D17 -2.50627 0.00005 -0.00070 -0.00239 -0.00309 -2.50936 D18 0.69809 0.00004 -0.00062 -0.00223 -0.00286 0.69524 D19 0.55946 0.00001 0.00007 -0.00068 -0.00062 0.55884 D20 -2.51936 0.00000 0.00014 -0.00052 -0.00038 -2.51974 D21 -3.13268 -0.00004 -0.00013 -0.00052 -0.00065 -3.13334 D22 0.03185 -0.00002 -0.00030 0.00050 0.00020 0.03205 D23 -0.04996 -0.00001 -0.00023 -0.00065 -0.00089 -0.05084 D24 3.11458 0.00000 -0.00040 0.00037 -0.00004 3.11454 D25 3.11474 0.00001 -0.00015 0.00029 0.00014 3.11488 D26 -0.03396 0.00004 0.00051 0.00010 0.00060 -0.03335 D27 0.03710 0.00001 -0.00007 0.00045 0.00038 0.03748 D28 -3.11160 0.00003 0.00059 0.00026 0.00085 -3.11075 D29 0.03429 0.00000 0.00012 0.00068 0.00079 0.03508 D30 -3.12421 0.00000 -0.00073 0.00042 -0.00031 -3.12452 D31 -3.13035 -0.00001 0.00029 -0.00035 -0.00006 -3.13041 D32 -0.00567 -0.00001 -0.00056 -0.00060 -0.00116 -0.00683 D33 -0.00526 0.00001 0.00030 -0.00048 -0.00019 -0.00545 D34 3.13029 0.00001 0.00067 0.00013 0.00080 3.13109 D35 -3.12989 0.00001 0.00114 -0.00023 0.00091 -3.12897 D36 0.00567 0.00001 0.00152 0.00038 0.00190 0.00757 D37 -0.00720 -0.00001 -0.00061 0.00029 -0.00031 -0.00751 D38 3.12106 0.00000 0.00055 -0.00013 0.00042 3.12148 D39 3.14043 -0.00001 -0.00098 -0.00032 -0.00130 3.13913 D40 -0.01450 0.00000 0.00018 -0.00074 -0.00057 -0.01506 D41 -0.00914 0.00000 0.00050 -0.00028 0.00021 -0.00893 D42 3.13964 -0.00002 -0.00017 -0.00009 -0.00026 3.13937 D43 -3.13748 -0.00001 -0.00066 0.00014 -0.00051 -3.13799 D44 0.01130 -0.00003 -0.00132 0.00033 -0.00099 0.01031 D45 0.63812 0.00013 0.01347 0.00245 0.01593 0.65405 D46 -2.56720 0.00013 0.01321 0.00134 0.01455 -2.55265 D47 -2.56498 0.00001 0.01370 0.00183 0.01554 -2.54944 D48 0.51289 0.00001 0.01344 0.00072 0.01416 0.52705 D49 3.11175 0.00001 -0.00057 -0.00008 -0.00067 3.11108 D50 -0.03960 0.00004 0.00101 0.00015 0.00114 -0.03846 D51 0.03514 0.00002 -0.00035 0.00106 0.00071 0.03585 D52 -3.11621 0.00004 0.00122 0.00129 0.00251 -3.11369 D53 -3.13122 -0.00002 0.00026 0.00015 0.00038 -3.13084 D54 0.03241 -0.00001 0.00098 0.00073 0.00169 0.03410 D55 -0.04915 -0.00002 -0.00015 -0.00092 -0.00107 -0.05022 D56 3.11448 -0.00001 0.00057 -0.00034 0.00024 3.11472 D57 -0.00735 0.00000 0.00059 -0.00084 -0.00025 -0.00761 D58 -3.13674 -0.00002 -0.00080 0.00005 -0.00075 -3.13749 D59 -3.13910 -0.00003 -0.00099 -0.00108 -0.00208 -3.14118 D60 0.01471 -0.00005 -0.00239 -0.00019 -0.00258 0.01213 D61 -0.00768 -0.00001 -0.00028 0.00046 0.00018 -0.00750 D62 3.13939 -0.00001 -0.00112 0.00007 -0.00106 3.13833 D63 3.12163 0.00000 0.00112 -0.00044 0.00068 3.12231 D64 -0.01449 0.00000 0.00028 -0.00083 -0.00055 -0.01505 D65 -0.00593 0.00001 -0.00024 -0.00030 -0.00054 -0.00647 D66 -3.13041 0.00002 0.00084 0.00024 0.00107 -3.12934 D67 3.13020 0.00001 0.00060 0.00009 0.00069 3.13089 D68 0.00572 0.00002 0.00168 0.00063 0.00231 0.00803 D69 0.03481 0.00000 0.00045 0.00054 0.00098 0.03579 D70 -3.12892 -0.00001 -0.00028 -0.00004 -0.00033 -3.12926 D71 -3.12383 -0.00001 -0.00063 0.00000 -0.00063 -3.12446 D72 -0.00438 -0.00002 -0.00136 -0.00058 -0.00194 -0.00633 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.184391 0.001800 NO RMS Displacement 0.054271 0.001200 NO Predicted change in Energy=-1.589649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441658 0.516838 0.565915 2 6 0 -0.645125 -0.022576 1.932004 3 6 0 0.600230 -0.546475 2.545224 4 6 0 0.944411 -0.594365 3.856401 5 6 0 0.224364 -0.209486 5.077585 6 6 0 0.994716 0.353872 6.113922 7 6 0 0.405891 0.741850 7.314497 8 6 0 -0.960870 0.535137 7.519080 9 6 0 -1.726597 -0.054543 6.511511 10 6 0 -1.145821 -0.431587 5.300092 11 1 0 -1.744131 -0.890063 4.523760 12 1 0 -2.786967 -0.235182 6.671933 13 1 0 -1.423436 0.827529 8.458849 14 1 0 1.014784 1.189512 8.096467 15 1 0 2.062153 0.506695 5.961381 16 1 0 1.968401 -0.923588 4.045922 17 1 0 1.373316 -0.840212 1.836334 18 8 0 -1.743858 -0.038700 2.504977 19 6 0 -1.340362 0.661919 -0.440679 20 6 0 -2.783900 0.408281 -0.527987 21 6 0 -3.703383 0.649935 0.507776 22 6 0 -5.062115 0.406766 0.306206 23 6 0 -5.529901 -0.068364 -0.920708 24 6 0 -4.626172 -0.294391 -1.962028 25 6 0 -3.270805 -0.037906 -1.772634 26 1 0 -2.570356 -0.204095 -2.589827 27 1 0 -4.979919 -0.653447 -2.925635 28 1 0 -6.590819 -0.257608 -1.066602 29 1 0 -5.762883 0.601704 1.114682 30 1 0 -3.347872 1.017763 1.461355 31 1 0 -0.905287 0.982389 -1.389916 32 1 0 0.593900 0.739630 0.312705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482756 0.000000 3 C 2.476657 1.483718 0.000000 4 C 3.739420 2.560639 1.356444 0.000000 5 C 4.618041 3.268888 2.582187 1.468975 0.000000 6 C 5.733246 4.507686 3.701601 2.449098 1.408833 7 C 6.805317 5.537167 4.944038 3.746185 2.437575 8 C 6.972547 5.623714 5.324111 4.280313 2.814274 9 C 6.109636 4.705580 4.624668 3.804642 2.426191 10 C 4.879323 3.429578 3.263617 2.545547 1.405790 11 H 4.397766 2.945767 3.086857 2.785868 2.155198 12 H 6.584031 5.205729 5.347872 4.688220 3.407451 13 H 7.959826 6.627832 6.399537 5.367588 3.901742 14 H 7.699541 6.498081 5.831106 4.600579 3.419884 15 H 5.948128 4.883171 3.862190 2.625380 2.161360 16 H 4.471427 3.480084 2.065478 1.092182 2.148473 17 H 2.598015 2.179859 1.089251 2.079681 3.496229 18 O 2.400898 1.239263 2.398792 3.059722 3.243667 19 C 1.357185 2.565447 3.760550 5.026265 5.801634 20 C 2.587374 3.288093 4.669960 5.841957 6.391692 21 C 3.264958 3.440006 4.909550 5.862045 6.086786 22 C 4.629060 4.726242 6.163119 7.048724 7.147915 23 C 5.333173 5.656952 7.058314 8.063137 8.313303 24 C 4.955678 5.575491 6.906095 8.060738 8.549330 25 C 3.712227 4.540790 5.821294 7.054342 7.692279 26 H 3.874250 4.917969 6.044717 7.352534 8.160864 27 H 5.844339 6.541032 7.815358 9.005398 9.556840 28 H 6.409139 6.663195 8.052325 9.007167 9.176060 29 H 5.350120 5.220076 6.622234 7.344072 7.225632 30 H 3.082016 2.934052 4.382822 5.172900 5.229161 31 H 2.063241 3.480343 4.482113 5.781987 6.672724 32 H 1.089097 2.176757 2.576480 3.802655 4.872521 6 7 8 9 10 6 C 0.000000 7 C 1.392344 0.000000 8 C 2.414879 1.397362 0.000000 9 C 2.780365 2.413822 1.396158 0.000000 10 C 2.420984 2.800463 2.427482 1.395349 0.000000 11 H 3.402539 3.882519 3.408318 2.156282 1.082066 12 H 3.867750 3.400269 2.155384 1.087543 2.147995 13 H 3.401542 2.159472 1.087486 2.159186 3.411772 14 H 2.151553 1.087487 2.159813 3.402195 3.887916 15 H 1.089057 2.151610 3.400868 3.869401 3.407165 16 H 2.618509 3.987318 4.771931 4.526299 3.393138 17 H 4.457234 5.783520 6.295523 5.664276 4.302401 18 O 4.547349 5.325614 5.107209 4.006602 2.885251 19 C 6.964933 7.949752 7.969809 6.999675 5.847227 20 C 7.641718 8.472933 8.251958 7.133486 6.111889 21 C 7.320428 7.951480 7.529471 6.359937 5.538692 22 C 8.391518 8.895365 8.298327 7.060049 6.401491 23 C 9.603902 10.183747 9.616147 8.348844 7.619084 24 C 9.860811 10.604215 10.198723 8.959124 8.054194 25 C 8.974739 9.833722 9.591670 8.426857 7.395539 26 H 9.422119 10.385014 10.262890 9.141589 8.020716 27 H 10.882304 11.653932 11.254224 10.000125 9.078112 28 H 10.462991 10.963380 10.297510 9.007202 8.379324 29 H 8.409457 8.747064 8.005003 6.771117 6.316851 30 H 6.398844 6.958889 6.528915 5.411325 4.656774 31 H 7.766120 8.805899 8.920388 8.011387 6.842031 32 H 5.827828 7.004316 7.375023 6.666379 5.410398 11 12 13 14 15 11 H 0.000000 12 H 2.476090 0.000000 13 H 4.305565 2.486291 0.000000 14 H 4.969958 4.302600 2.491439 0.000000 15 H 4.301800 4.956736 4.299955 2.474230 0.000000 16 H 3.743306 5.475706 5.834800 4.667065 2.392380 17 H 4.116214 6.407576 7.379762 6.590720 4.393707 18 O 2.190959 4.300023 6.025082 6.354791 5.170096 19 C 5.217024 7.313461 8.901457 8.871750 7.251730 20 C 5.318549 7.228617 9.098893 9.456296 8.099742 21 C 4.726351 6.294448 8.273407 8.952122 7.937489 22 C 5.520738 6.790498 8.937708 9.911083 9.096493 23 C 6.682027 8.074634 10.278219 11.212699 10.263193 24 C 7.122249 8.827879 10.959511 11.627367 10.399799 25 C 6.534637 8.460717 10.432881 10.829220 9.410208 26 H 7.194187 9.264345 11.155847 11.357476 9.751334 27 H 8.125257 9.853796 12.018667 12.681471 11.398059 28 H 7.425802 8.622918 10.890987 11.995883 11.173658 29 H 5.477002 6.359205 8.533381 9.748211 9.204929 30 H 3.948431 5.388377 7.259791 7.942731 7.055480 31 H 6.259496 8.367592 9.863601 9.680962 7.941885 32 H 5.084808 7.267757 8.392677 7.808104 5.841024 16 17 18 19 20 16 H 0.000000 17 H 2.289837 0.000000 18 O 4.115629 3.287291 0.000000 19 C 5.795803 3.847758 3.054598 0.000000 20 C 6.728959 4.942793 3.237338 1.468249 0.000000 21 C 6.867575 5.455134 2.881453 2.546287 1.405934 22 C 8.073628 6.731347 4.005480 3.804522 2.426138 23 C 9.034564 7.473382 5.105911 4.279717 2.814595 24 C 8.943139 7.121750 5.322335 3.745073 2.438070 25 C 7.879677 5.936010 4.541974 2.447543 1.409009 26 H 8.071626 5.962223 5.164057 2.623300 2.161432 27 H 9.846559 7.941966 6.351501 4.599083 3.420304 28 H 9.992081 8.496701 6.024711 5.366992 3.902070 29 H 8.407820 7.316095 4.300652 4.688439 3.407361 30 H 6.221864 5.087465 2.185892 2.788271 2.155694 31 H 6.437325 4.350011 4.112908 1.092264 2.145159 32 H 4.311897 2.329128 3.298025 2.077258 3.496583 21 22 23 24 25 21 C 0.000000 22 C 1.394960 0.000000 23 C 2.427486 1.396385 0.000000 24 C 2.800575 2.413825 1.397197 0.000000 25 C 2.420851 2.779947 2.414585 1.392362 0.000000 26 H 3.407090 3.868982 3.400483 2.151433 1.089060 27 H 3.888015 3.402294 2.159753 1.087473 2.151597 28 H 3.411684 2.159382 1.087495 2.159393 3.401359 29 H 2.147603 1.087524 2.155478 3.400182 3.867318 30 H 1.082127 2.155532 3.408101 3.882699 3.402803 31 H 3.397220 4.526300 4.765637 3.975231 2.604449 32 H 4.302644 5.665806 6.298818 5.787293 4.459726 26 27 28 29 30 26 H 0.000000 27 H 2.474000 0.000000 28 H 4.299674 2.491524 0.000000 29 H 4.956301 4.302627 2.486342 0.000000 30 H 4.302272 4.970131 4.305095 2.474988 0.000000 31 H 2.370652 4.651561 5.828156 5.478519 3.754627 32 H 4.396343 6.595072 7.383574 6.408657 4.115134 31 32 31 H 0.000000 32 H 2.281537 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093789 1.951186 -0.508953 2 6 0 -0.009410 1.150452 0.074436 3 6 0 -1.140261 1.979365 0.559718 4 6 0 -2.457064 1.660865 0.627013 5 6 0 -3.189154 0.428459 0.305910 6 6 0 -4.468613 0.583969 -0.262957 7 6 0 -5.245055 -0.523539 -0.593389 8 6 0 -4.773831 -1.810809 -0.322274 9 6 0 -3.521808 -1.974599 0.273435 10 6 0 -2.732026 -0.869559 0.593012 11 1 0 -1.763373 -1.002855 1.056489 12 1 0 -3.157667 -2.973080 0.504058 13 1 0 -5.380788 -2.678609 -0.569564 14 1 0 -6.223677 -0.383079 -1.046377 15 1 0 -4.842982 1.586321 -0.465899 16 1 0 -3.110397 2.486878 0.916358 17 1 0 -0.884161 3.010236 0.800936 18 8 0 0.009790 -0.086153 0.153243 19 6 0 2.406477 1.632920 -0.641265 20 6 0 3.171058 0.419333 -0.327613 21 6 0 2.697317 -0.892860 -0.501887 22 6 0 3.521985 -1.978177 -0.205367 23 6 0 4.824793 -1.781810 0.257258 24 6 0 5.310882 -0.481605 0.416463 25 6 0 4.498492 0.605869 0.106471 26 1 0 4.884105 1.617959 0.220615 27 1 0 6.327565 -0.316107 0.765123 28 1 0 5.458596 -2.634737 0.488461 29 1 0 3.144120 -2.987859 -0.348438 30 1 0 1.688592 -1.052486 -0.859648 31 1 0 3.033363 2.450035 -1.005104 32 1 0 0.822956 2.969843 -0.783033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0153783 0.1760243 0.1541558 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1106.4404384040 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 0.000232 0.000421 Ang= 0.06 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) = -726.733638633 A.U. after 13 cycles NFock= 13 Conv=0.40D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1543073378 words. Actual scratch disk usage= 1529543266 words. GetIJB would need an additional 58549952 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177112129D+00 E2= -0.3125493688D+00 alpha-beta T2 = 0.6136203809D+00 E2= -0.1698420938D+01 beta-beta T2 = 0.1177112129D+00 E2= -0.3125493688D+00 ANorm= 0.1359795134D+01 E2 = -0.2323519675D+01 EUMP2 = -0.72905715830873D+03 IDoAtm=11111111111111111111111111111111 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=3.45D-03 Max=8.44D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=1.72D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.24D-04 Max=9.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.13D-05 Max=1.97D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.27D-05 Max=1.79D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=5.64D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.63D-06 Max=1.95D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.55D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.69D-07 Max=2.14D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.19D-07 Max=5.86D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.12D-08 Max=9.34D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.40D-08 Max=2.96D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.39D-09 Max=1.99D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.32D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.02D-10 Max=4.22D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.72D-10 Max=7.99D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.31D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.50D-11 Max=6.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000227136 -0.000037976 0.000334377 2 6 0.000427818 -0.000133043 -0.000228158 3 6 -0.000150072 -0.000019805 -0.000394708 4 6 -0.000121646 0.000009500 0.000192253 5 6 0.000009718 -0.000124150 -0.000112282 6 6 0.000040197 0.000051714 0.000059590 7 6 0.000057571 -0.000042942 -0.000029999 8 6 -0.000074897 0.000032038 -0.000020913 9 6 0.000089436 0.000028954 0.000106665 10 6 -0.000174112 -0.000116163 0.000032839 11 1 0.000115261 0.000059991 0.000185132 12 1 -0.000005117 -0.000005377 0.000001677 13 1 0.000003214 -0.000000552 0.000013512 14 1 0.000002892 0.000009804 -0.000002382 15 1 0.000008831 -0.000004019 0.000010199 16 1 0.000018334 0.000051091 -0.000007533 17 1 0.000038237 0.000022876 0.000057394 18 8 -0.000025336 0.000079339 0.000101354 19 6 -0.000250863 -0.000004950 -0.000113471 20 6 0.000129068 -0.000022844 0.000143329 21 6 -0.000030454 0.000306917 0.000223343 22 6 -0.000109570 -0.000010090 -0.000171789 23 6 -0.000036381 -0.000046417 0.000110419 24 6 0.000103452 0.000039465 -0.000027952 25 6 -0.000025270 -0.000080564 -0.000075867 26 1 0.000002951 0.000022410 -0.000016123 27 1 0.000004208 -0.000005294 -0.000001806 28 1 -0.000007262 -0.000001773 -0.000005358 29 1 -0.000006179 0.000002386 0.000005567 30 1 -0.000218054 -0.000099308 -0.000342936 31 1 0.000005874 -0.000024550 -0.000015711 32 1 -0.000048986 0.000063330 -0.000010661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427818 RMS 0.000119232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239842 RMS 0.000250649 Search for a local minimum. Step number 23 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 16 17 18 19 20 21 22 23 DE= 1.13D-05 DEPred=-1.59D-05 R=-7.10D-01 Trust test=-7.10D-01 RLast= 8.56D-02 DXMaxT set to 6.06D-01 ITU= -1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00110 0.00252 0.00939 0.01511 0.02468 Eigenvalues --- 0.02498 0.02534 0.02570 0.02615 0.02675 Eigenvalues --- 0.02688 0.02702 0.02712 0.02755 0.02774 Eigenvalues --- 0.02776 0.02785 0.02793 0.02813 0.02846 Eigenvalues --- 0.02855 0.02913 0.02923 0.02982 0.02997 Eigenvalues --- 0.03063 0.03198 0.03384 0.03936 0.15436 Eigenvalues --- 0.15947 0.15989 0.15992 0.15998 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16014 0.16047 Eigenvalues --- 0.16056 0.16268 0.16828 0.20931 0.21426 Eigenvalues --- 0.21996 0.22006 0.22032 0.22241 0.23289 Eigenvalues --- 0.23557 0.24394 0.24776 0.25228 0.26682 Eigenvalues --- 0.32033 0.32355 0.32903 0.32957 0.33061 Eigenvalues --- 0.33226 0.33417 0.33596 0.34009 0.34068 Eigenvalues --- 0.34210 0.34447 0.35202 0.43287 0.45134 Eigenvalues --- 0.47283 0.48961 0.49614 0.50135 0.50246 Eigenvalues --- 0.50598 0.51297 0.52070 0.53042 0.54411 Eigenvalues --- 0.55053 0.55460 0.56421 0.56772 0.57566 Eigenvalues --- 0.59174 0.60694 0.85702 1.04691 1.11234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.08497343D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86202 0.13593 0.52607 -1.16651 0.64249 Iteration 1 RMS(Cart)= 0.03196818 RMS(Int)= 0.00014716 Iteration 2 RMS(Cart)= 0.00034850 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80200 -0.00003 -0.00043 0.00030 -0.00014 2.80187 R2 2.56471 0.00051 0.00016 -0.00004 0.00012 2.56483 R3 2.05810 -0.00003 0.00007 0.00002 0.00009 2.05818 R4 2.80382 -0.00006 0.00007 -0.00008 -0.00001 2.80381 R5 2.34187 0.00007 0.00013 -0.00005 0.00008 2.34195 R6 2.56331 0.00041 -0.00006 0.00009 0.00003 2.56334 R7 2.05839 -0.00002 0.00011 -0.00005 0.00007 2.05845 R8 2.77596 0.00014 0.00001 -0.00009 -0.00008 2.77589 R9 2.06392 0.00000 -0.00001 -0.00002 -0.00002 2.06390 R10 2.66231 0.00012 0.00006 0.00000 0.00005 2.66236 R11 2.65656 0.00011 0.00006 0.00004 0.00010 2.65666 R12 2.63115 -0.00005 -0.00004 0.00001 -0.00003 2.63112 R13 2.05802 0.00001 0.00001 -0.00002 -0.00001 2.05801 R14 2.64063 -0.00002 0.00000 -0.00003 -0.00003 2.64060 R15 2.05505 0.00000 0.00003 -0.00003 0.00000 2.05506 R16 2.63836 -0.00006 -0.00007 0.00004 -0.00003 2.63832 R17 2.05505 0.00001 0.00002 -0.00002 0.00000 2.05505 R18 2.63683 0.00009 0.00007 -0.00003 0.00004 2.63687 R19 2.05516 0.00001 0.00004 -0.00003 0.00001 2.05516 R20 2.04481 -0.00022 0.00000 -0.00009 -0.00008 2.04472 R21 2.77459 0.00018 -0.00013 0.00002 -0.00011 2.77448 R22 2.06408 0.00001 0.00000 -0.00003 -0.00003 2.06405 R23 2.65683 0.00017 0.00017 0.00003 0.00019 2.65702 R24 2.66264 0.00012 0.00024 -0.00013 0.00010 2.66274 R25 2.63609 0.00015 0.00009 0.00000 0.00008 2.63617 R26 2.04492 -0.00041 -0.00015 -0.00002 -0.00017 2.04476 R27 2.63879 -0.00009 -0.00022 0.00013 -0.00009 2.63869 R28 2.05512 0.00001 0.00008 -0.00006 0.00002 2.05514 R29 2.64032 -0.00001 0.00009 -0.00008 0.00001 2.64033 R30 2.05507 0.00001 0.00002 -0.00002 0.00000 2.05506 R31 2.63118 -0.00008 -0.00011 0.00003 -0.00008 2.63111 R32 2.05503 0.00000 0.00001 -0.00001 0.00000 2.05503 R33 2.05802 0.00001 0.00000 -0.00002 -0.00001 2.05801 A1 2.25408 0.00098 0.00175 -0.00025 0.00149 2.25558 A2 2.00325 -0.00045 -0.00108 -0.00007 -0.00116 2.00209 A3 2.02120 -0.00054 -0.00048 0.00023 -0.00025 2.02094 A4 1.97584 -0.00051 -0.00041 -0.00036 -0.00077 1.97507 A5 2.15600 0.00030 0.00054 0.00009 0.00063 2.15662 A6 2.15135 0.00021 -0.00013 0.00027 0.00014 2.15149 A7 2.24586 0.00080 0.00044 0.00065 0.00109 2.24695 A8 2.00640 -0.00034 -0.00049 -0.00040 -0.00089 2.00551 A9 2.02581 -0.00046 0.00011 -0.00022 -0.00010 2.02571 A10 2.30494 0.00104 -0.00014 0.00075 0.00062 2.30556 A11 2.00014 -0.00053 -0.00016 -0.00032 -0.00047 1.99967 A12 1.97609 -0.00051 0.00011 -0.00037 -0.00026 1.97583 A13 2.03561 -0.00046 -0.00033 -0.00023 -0.00056 2.03506 A14 2.17480 0.00060 0.00037 0.00034 0.00071 2.17551 A15 2.07111 -0.00014 0.00005 -0.00014 -0.00009 2.07102 A16 2.11118 0.00010 -0.00004 0.00011 0.00007 2.11126 A17 2.08177 -0.00004 0.00004 -0.00006 -0.00002 2.08175 A18 2.08999 -0.00006 0.00000 -0.00007 -0.00007 2.08992 A19 2.09285 0.00001 0.00004 -0.00003 0.00001 2.09286 A20 2.09202 -0.00001 -0.00003 0.00001 -0.00003 2.09200 A21 2.09817 0.00000 -0.00001 0.00002 0.00000 2.09818 A22 2.08664 -0.00003 0.00000 -0.00005 -0.00006 2.08658 A23 2.09761 0.00001 -0.00002 0.00002 0.00001 2.09762 A24 2.09893 0.00002 0.00002 0.00003 0.00005 2.09898 A25 2.10877 0.00007 0.00005 0.00005 0.00010 2.10887 A26 2.09261 -0.00003 -0.00002 -0.00003 -0.00005 2.09256 A27 2.08175 -0.00004 -0.00003 -0.00002 -0.00006 2.08169 A28 2.09486 -0.00001 -0.00009 0.00004 -0.00006 2.09481 A29 2.08554 0.00002 -0.00026 0.00009 -0.00016 2.08538 A30 2.10276 -0.00001 0.00035 -0.00014 0.00022 2.10298 A31 2.31403 0.00124 0.00131 -0.00039 0.00093 2.31496 A32 1.99562 -0.00063 -0.00096 0.00031 -0.00066 1.99496 A33 1.97211 -0.00062 -0.00050 0.00006 -0.00044 1.97167 A34 2.17669 0.00082 0.00122 -0.00025 0.00097 2.17766 A35 2.03418 -0.00065 -0.00099 0.00016 -0.00083 2.03336 A36 2.07054 -0.00017 -0.00011 0.00003 -0.00007 2.07047 A37 2.09509 -0.00002 -0.00010 -0.00005 -0.00015 2.09494 A38 2.08605 0.00010 -0.00037 0.00012 -0.00024 2.08581 A39 2.10201 -0.00008 0.00047 -0.00008 0.00039 2.10240 A40 2.10897 0.00008 0.00017 0.00001 0.00018 2.10915 A41 2.08170 -0.00004 -0.00009 -0.00002 -0.00011 2.08159 A42 2.09245 -0.00004 -0.00009 0.00001 -0.00008 2.09237 A43 2.08656 -0.00004 -0.00002 -0.00005 -0.00007 2.08650 A44 2.09890 0.00002 0.00008 0.00001 0.00009 2.09899 A45 2.09771 0.00002 -0.00005 0.00004 -0.00002 2.09770 A46 2.09261 0.00002 -0.00002 0.00003 0.00001 2.09262 A47 2.09834 -0.00001 -0.00003 0.00002 0.00000 2.09833 A48 2.09209 -0.00002 0.00004 -0.00006 -0.00002 2.09206 A49 2.11165 0.00013 0.00009 -0.00001 0.00008 2.11174 A50 2.08163 -0.00006 -0.00007 0.00006 -0.00002 2.08161 A51 2.08967 -0.00007 -0.00002 -0.00006 -0.00008 2.08959 D1 2.72328 -0.00021 -0.01274 -0.00378 -0.01652 2.70676 D2 -0.41526 -0.00020 -0.01328 -0.00311 -0.01638 -0.43164 D3 -0.30916 -0.00008 -0.01472 -0.00274 -0.01746 -0.32662 D4 2.83549 -0.00007 -0.01525 -0.00207 -0.01732 2.81817 D5 0.05305 0.00006 -0.00537 0.00000 -0.00537 0.04768 D6 -3.02601 0.00020 -0.00228 0.00052 -0.00176 -3.02776 D7 3.08456 -0.00006 -0.00341 -0.00106 -0.00447 3.08009 D8 0.00550 0.00008 -0.00032 -0.00054 -0.00086 0.00464 D9 2.62067 -0.00007 -0.01442 0.00385 -0.01058 2.61010 D10 -0.40708 0.00001 -0.01512 0.00352 -0.01160 -0.41868 D11 -0.52396 -0.00008 -0.01389 0.00318 -0.01071 -0.53468 D12 2.73147 0.00001 -0.01458 0.00285 -0.01173 2.71974 D13 0.04297 0.00003 -0.00504 0.00157 -0.00346 0.03951 D14 -3.02444 0.00013 -0.00187 0.00036 -0.00150 -3.02595 D15 3.06966 -0.00005 -0.00437 0.00190 -0.00247 3.06719 D16 0.00224 0.00005 -0.00120 0.00069 -0.00051 0.00173 D17 -2.50936 0.00013 0.00166 -0.00359 -0.00193 -2.51130 D18 0.69524 0.00017 0.00000 -0.00318 -0.00318 0.69206 D19 0.55884 0.00003 -0.00148 -0.00239 -0.00388 0.55496 D20 -2.51974 0.00008 -0.00315 -0.00198 -0.00513 -2.52487 D21 -3.13334 -0.00001 -0.00130 -0.00017 -0.00147 -3.13481 D22 0.03205 0.00000 -0.00137 0.00058 -0.00079 0.03126 D23 -0.05084 -0.00002 0.00027 -0.00054 -0.00027 -0.05112 D24 3.11454 -0.00002 0.00020 0.00021 0.00042 3.11496 D25 3.11488 -0.00004 0.00179 -0.00001 0.00178 3.11666 D26 -0.03335 -0.00002 0.00252 -0.00059 0.00193 -0.03142 D27 0.03748 0.00002 0.00010 0.00042 0.00052 0.03800 D28 -3.11075 0.00004 0.00084 -0.00017 0.00067 -3.11008 D29 0.03508 0.00000 -0.00044 0.00061 0.00017 0.03526 D30 -3.12452 0.00001 -0.00080 0.00027 -0.00053 -3.12505 D31 -3.13041 0.00000 -0.00037 -0.00014 -0.00052 -3.13093 D32 -0.00683 0.00001 -0.00074 -0.00048 -0.00122 -0.00805 D33 -0.00545 0.00002 0.00024 -0.00055 -0.00032 -0.00577 D34 3.13109 0.00000 0.00041 0.00003 0.00044 3.13154 D35 -3.12897 0.00001 0.00061 -0.00021 0.00039 -3.12858 D36 0.00757 -0.00001 0.00078 0.00037 0.00115 0.00872 D37 -0.00751 -0.00002 0.00013 0.00045 0.00057 -0.00694 D38 3.12148 -0.00002 0.00009 -0.00015 -0.00006 3.12142 D39 3.13913 0.00000 -0.00005 -0.00014 -0.00019 3.13895 D40 -0.01506 0.00000 -0.00008 -0.00074 -0.00082 -0.01589 D41 -0.00893 0.00000 -0.00030 -0.00038 -0.00068 -0.00961 D42 3.13937 -0.00002 -0.00104 0.00021 -0.00083 3.13854 D43 -3.13799 0.00000 -0.00026 0.00021 -0.00005 -3.13804 D44 0.01031 -0.00002 -0.00100 0.00080 -0.00020 0.01011 D45 0.65405 0.00031 -0.00651 0.00217 -0.00433 0.64971 D46 -2.55265 0.00023 -0.00404 0.00103 -0.00301 -2.55567 D47 -2.54944 0.00017 -0.00958 0.00166 -0.00792 -2.55735 D48 0.52705 0.00009 -0.00711 0.00052 -0.00659 0.52045 D49 3.11108 -0.00005 0.00231 -0.00011 0.00218 3.11326 D50 -0.03846 -0.00004 0.00255 -0.00061 0.00192 -0.03654 D51 0.03585 0.00005 -0.00019 0.00105 0.00086 0.03671 D52 -3.11369 0.00006 0.00005 0.00054 0.00059 -3.11310 D53 -3.13084 -0.00002 -0.00180 0.00012 -0.00171 -3.13255 D54 0.03410 0.00000 -0.00154 0.00071 -0.00086 0.03324 D55 -0.05022 -0.00005 0.00053 -0.00096 -0.00042 -0.05064 D56 3.11472 -0.00004 0.00079 -0.00037 0.00042 3.11514 D57 -0.00761 -0.00001 -0.00031 -0.00084 -0.00115 -0.00876 D58 -3.13749 -0.00001 -0.00028 0.00009 -0.00019 -3.13767 D59 -3.14118 -0.00002 -0.00054 -0.00033 -0.00088 3.14113 D60 0.01213 -0.00003 -0.00051 0.00060 0.00008 0.01221 D61 -0.00750 -0.00004 0.00046 0.00051 0.00097 -0.00652 D62 3.13833 0.00000 -0.00010 0.00006 -0.00003 3.13830 D63 3.12231 -0.00003 0.00043 -0.00043 0.00000 3.12231 D64 -0.01505 0.00000 -0.00013 -0.00088 -0.00100 -0.01605 D65 -0.00647 0.00003 -0.00012 -0.00040 -0.00052 -0.00699 D66 -3.12934 0.00003 0.00036 0.00014 0.00049 -3.12885 D67 3.13089 0.00000 0.00044 0.00004 0.00048 3.13138 D68 0.00803 -0.00001 0.00091 0.00058 0.00149 0.00952 D69 0.03579 0.00001 -0.00038 0.00064 0.00026 0.03605 D70 -3.12926 0.00000 -0.00064 0.00005 -0.00059 -3.12985 D71 -3.12446 0.00002 -0.00085 0.00010 -0.00075 -3.12521 D72 -0.00633 0.00001 -0.00111 -0.00048 -0.00160 -0.00792 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.102057 0.001800 NO RMS Displacement 0.032119 0.001200 NO Predicted change in Energy=-1.043656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457299 0.533062 0.581854 2 6 0 -0.664329 -0.016932 1.943103 3 6 0 0.577534 -0.556725 2.549564 4 6 0 0.929286 -0.610099 3.858535 5 6 0 0.224062 -0.213972 5.084714 6 6 0 1.011581 0.334398 6.116214 7 6 0 0.437996 0.733192 7.320600 8 6 0 -0.931045 0.552266 7.534059 9 6 0 -1.714298 -0.022333 6.531283 10 6 0 -1.148621 -0.410351 5.316165 11 1 0 -1.760247 -0.857747 4.543817 12 1 0 -2.776815 -0.183019 6.698603 13 1 0 -1.381970 0.853542 8.476676 14 1 0 1.060425 1.168541 8.098858 15 1 0 2.080617 0.467562 5.956633 16 1 0 1.949754 -0.953912 4.040943 17 1 0 1.342152 -0.860590 1.835722 18 8 0 -1.762462 -0.029318 2.517410 19 6 0 -1.350242 0.679831 -0.429697 20 6 0 -2.790395 0.413029 -0.531472 21 6 0 -3.720832 0.629285 0.500253 22 6 0 -5.074910 0.372570 0.284374 23 6 0 -5.527553 -0.089799 -0.952997 24 6 0 -4.613062 -0.290304 -1.990144 25 6 0 -3.262389 -0.020708 -1.786284 26 1 0 -2.553632 -0.167532 -2.600003 27 1 0 -4.955087 -0.638762 -2.961844 28 1 0 -6.584914 -0.289785 -1.109949 29 1 0 -5.784269 0.547697 1.089900 30 1 0 -3.376979 0.987859 1.461501 31 1 0 -0.910487 1.011394 -1.372932 32 1 0 0.578358 0.764892 0.337102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482684 0.000000 3 C 2.475964 1.483710 0.000000 4 C 3.737121 2.561316 1.356460 0.000000 5 C 4.614982 3.270746 2.582520 1.468935 0.000000 6 C 5.729417 4.510761 3.701823 2.448665 1.408861 7 C 6.800904 5.540332 4.944304 3.745889 2.437637 8 C 6.968354 5.626181 5.324553 4.280350 2.814371 9 C 6.106080 4.706788 4.625166 3.804942 2.426217 10 C 4.876643 3.430286 3.264218 2.546033 1.405843 11 H 4.396496 2.944778 3.087536 2.786490 2.155110 12 H 6.580846 5.206242 5.348442 4.688663 3.407471 13 H 7.955246 6.630257 6.399935 5.367623 3.901837 14 H 7.694977 6.501803 5.831329 4.600119 3.419928 15 H 5.944203 4.886500 3.862194 2.624676 2.161371 16 H 4.468813 3.480272 2.065177 1.092169 2.148250 17 H 2.598552 2.179279 1.089287 2.079659 3.496311 18 O 2.401269 1.239305 2.398911 3.062913 3.251373 19 C 1.357249 2.566347 3.757844 5.024849 5.803968 20 C 2.587903 3.290675 4.666492 5.844227 6.404813 21 C 3.265970 3.441165 4.907366 5.868367 6.106599 22 C 4.629966 4.728247 6.159935 7.056248 7.174009 23 C 5.333967 5.660711 7.053938 8.069221 8.339691 24 C 4.956156 5.580113 6.900886 8.063929 8.570719 25 C 3.712583 4.545135 5.816520 7.055601 7.707354 26 H 3.874230 4.922597 6.039347 7.351143 8.171451 27 H 5.844746 6.546432 7.809753 9.008010 9.578680 28 H 6.409909 6.667001 8.047605 9.013969 9.205528 29 H 5.351162 5.221163 6.619887 7.353751 7.255255 30 H 3.083042 2.932578 4.382670 5.181039 5.247815 31 H 2.062855 3.480537 4.478747 5.777738 6.670075 32 H 1.089144 2.175951 2.577142 3.796609 4.860403 6 7 8 9 10 6 C 0.000000 7 C 1.392329 0.000000 8 C 2.414859 1.397345 0.000000 9 C 2.780279 2.413754 1.396141 0.000000 10 C 2.420992 2.800501 2.427556 1.395371 0.000000 11 H 3.402451 3.882510 3.408410 2.156397 1.082021 12 H 3.867665 3.400196 2.155341 1.087546 2.147982 13 H 3.401525 2.159461 1.087487 2.159202 3.411849 14 H 2.151524 1.087489 2.159802 3.402141 3.887952 15 H 1.089053 2.151550 3.400817 3.869315 3.407185 16 H 2.616613 3.985960 4.771733 4.527130 3.394345 17 H 4.456444 5.782865 6.295605 5.665056 4.303505 18 O 4.558399 5.337984 5.118229 4.014168 2.890505 19 C 6.967531 7.954102 7.975802 7.005770 5.851844 20 C 7.658520 8.495884 8.278246 7.157516 6.129293 21 C 7.349946 7.988978 7.567249 6.389374 5.557887 22 C 8.429543 8.945985 8.352356 7.104473 6.430212 23 C 9.639189 10.233156 9.673172 8.399995 7.653769 24 C 9.886350 10.641931 10.245859 9.004964 8.086960 25 C 8.991240 9.858831 9.624565 8.460408 7.420554 26 H 9.430542 10.400938 10.288349 9.170930 8.043552 27 H 10.906846 11.691717 11.303780 10.049982 9.114098 28 H 10.503036 11.020068 10.363115 9.065476 8.418002 29 H 8.455348 8.807532 8.067279 6.818963 6.345739 30 H 6.430616 6.996280 6.561120 5.430257 4.666798 31 H 7.761441 8.801891 8.918840 8.011948 6.842666 32 H 5.811295 6.984980 7.356609 6.651607 5.399511 11 12 13 14 15 11 H 0.000000 12 H 2.476241 0.000000 13 H 4.305692 2.486282 0.000000 14 H 4.969944 4.302538 2.491438 0.000000 15 H 4.301712 4.956654 4.299896 2.474125 0.000000 16 H 3.745161 5.477032 5.834638 4.665018 2.389054 17 H 4.118091 6.408791 7.379795 6.589660 4.392178 18 O 2.189207 4.305219 6.036313 6.368369 5.181158 19 C 5.221887 7.320675 8.908124 8.876171 7.252659 20 C 5.332414 7.254615 9.128222 9.480623 8.113275 21 C 4.733452 6.322226 8.315280 8.993887 7.965867 22 C 5.535660 6.836099 8.999053 9.967049 9.131545 23 C 6.708003 8.131557 10.343814 11.265920 10.292613 24 C 7.152147 8.881309 11.013750 11.666390 10.417820 25 C 6.559516 8.500319 10.470370 10.854357 9.420132 26 H 7.220805 9.301297 11.185178 11.371549 9.751698 27 H 8.160264 9.913465 12.076170 12.719743 11.413339 28 H 7.454198 8.688297 10.967279 12.057365 11.207211 29 H 5.486126 6.405956 8.604548 9.816353 9.249213 30 H 3.939640 5.399851 7.294573 7.986095 7.089589 31 H 6.262883 8.370153 9.862149 9.675949 7.935047 32 H 5.079221 7.254268 8.372778 7.787180 5.824458 16 17 18 19 20 16 H 0.000000 17 H 2.289299 0.000000 18 O 4.117836 3.285474 0.000000 19 C 5.791866 3.841095 3.059127 0.000000 20 C 6.726405 4.929874 3.247768 1.468190 0.000000 21 C 6.870119 5.443988 2.887540 2.546971 1.406036 22 C 8.075721 6.716104 4.015006 3.804925 2.426159 23 C 9.033064 7.454121 5.120868 4.279731 2.814703 24 C 8.937838 7.101201 5.339670 3.744617 2.438138 25 C 7.873619 5.918288 4.557591 2.446914 1.409063 26 H 8.062322 5.944167 5.180055 2.622289 2.161465 27 H 9.839470 7.919663 6.370753 4.598408 3.420359 28 H 9.990661 8.475917 6.040001 5.367000 3.902173 29 H 8.413002 7.302424 4.306467 4.689054 3.407383 30 H 6.228810 5.082027 2.180884 2.789117 2.155562 31 H 6.430664 4.344440 4.116272 1.092250 2.144797 32 H 4.307372 2.339110 3.296050 2.077189 3.496674 21 22 23 24 25 21 C 0.000000 22 C 1.395003 0.000000 23 C 2.427604 1.396337 0.000000 24 C 2.800679 2.413740 1.397201 0.000000 25 C 2.420932 2.779842 2.414562 1.392322 0.000000 26 H 3.407178 3.868874 3.400424 2.151338 1.089052 27 H 3.888116 3.402217 2.159756 1.087475 2.151547 28 H 3.411804 2.159389 1.087493 2.159385 3.401323 29 H 2.147583 1.087535 2.155395 3.400094 3.867220 30 H 1.082038 2.155731 3.408242 3.882713 3.402711 31 H 3.398951 4.527381 4.765110 3.972963 2.601450 32 H 4.304421 5.667110 6.298969 5.786222 4.458394 26 27 28 29 30 26 H 0.000000 27 H 2.473858 0.000000 28 H 4.299586 2.491513 0.000000 29 H 4.956203 4.302540 2.486311 0.000000 30 H 4.302167 4.970140 4.305296 2.475253 0.000000 31 H 2.365480 4.648273 5.827637 5.480356 3.757412 32 H 4.393787 6.593353 7.383683 6.410686 4.118091 31 32 31 H 0.000000 32 H 2.280710 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086772 1.931344 -0.522163 2 6 0 -0.009948 1.129565 0.071730 3 6 0 -1.132833 1.958780 0.574649 4 6 0 -2.451212 1.648086 0.647671 5 6 0 -3.194946 0.426086 0.313986 6 6 0 -4.478716 0.600278 -0.239621 7 6 0 -5.265973 -0.495865 -0.582077 8 6 0 -4.801261 -1.790911 -0.338211 9 6 0 -3.544699 -1.973715 0.242171 10 6 0 -2.744273 -0.879949 0.573913 11 1 0 -1.772462 -1.027847 1.026109 12 1 0 -3.185425 -2.978587 0.451723 13 1 0 -5.416422 -2.650038 -0.595323 14 1 0 -6.248087 -0.340691 -1.022538 15 1 0 -4.847812 1.608560 -0.421755 16 1 0 -3.096405 2.474733 0.952981 17 1 0 -0.868202 2.984810 0.827192 18 8 0 0.007923 -0.107420 0.145387 19 6 0 2.400992 1.620652 -0.657884 20 6 0 3.177041 0.417261 -0.333566 21 6 0 2.712103 -0.901208 -0.483262 22 6 0 3.547477 -1.975245 -0.175644 23 6 0 4.852564 -1.761678 0.272568 24 6 0 5.329812 -0.455418 0.407060 25 6 0 4.506588 0.620705 0.086403 26 1 0 4.885148 1.637378 0.181814 27 1 0 6.348246 -0.276630 0.743854 28 1 0 5.494662 -2.605912 0.512610 29 1 0 3.176320 -2.989952 -0.299514 30 1 0 1.701958 -1.073921 -0.830512 31 1 0 3.020008 2.438932 -1.032379 32 1 0 0.808152 2.945913 -0.803685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0271684 0.1747665 0.1534465 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1105.7779904692 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000520 -0.000155 -0.000027 Ang= -0.06 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) = -726.733649211 A.U. after 13 cycles NFock= 13 Conv=0.28D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1539572774 words. Actual scratch disk usage= 1526149158 words. GetIJB would need an additional 58547710 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177076998D+00 E2= -0.3125437489D+00 alpha-beta T2 = 0.6136287664D+00 E2= -0.1698433802D+01 beta-beta T2 = 0.1177076998D+00 E2= -0.3125437489D+00 ANorm= 0.1359795634D+01 E2 = -0.2323521300D+01 EUMP2 = -0.72905717051005D+03 IDoAtm=11111111111111111111111111111111 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=3.45D-03 Max=8.44D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.06D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=1.71D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.12D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.26D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=5.64D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.62D-06 Max=1.94D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.67D-07 Max=2.13D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-07 Max=5.82D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.10D-08 Max=9.25D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=2.90D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.31D-09 Max=2.01D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.32D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.03D-10 Max=4.20D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.71D-10 Max=7.82D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.28D-11 Max=2.11D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.47D-11 Max=6.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000199988 0.000017588 0.000258850 2 6 0.000328921 -0.000190583 -0.000187927 3 6 -0.000105835 -0.000030504 -0.000314413 4 6 -0.000104108 0.000020814 0.000130390 5 6 -0.000006864 -0.000129635 -0.000100092 6 6 0.000027067 0.000089361 0.000058407 7 6 0.000075241 -0.000080985 -0.000007455 8 6 -0.000081159 0.000067142 -0.000033246 9 6 0.000075744 -0.000003198 0.000098464 10 6 -0.000119771 -0.000067501 0.000027960 11 1 0.000074592 0.000055007 0.000110180 12 1 -0.000006407 -0.000001073 -0.000001887 13 1 0.000004348 -0.000020970 0.000017771 14 1 -0.000001287 0.000028423 -0.000010158 15 1 0.000010562 -0.000014834 0.000015716 16 1 0.000013924 0.000036430 0.000002796 17 1 0.000043386 0.000030307 0.000041718 18 8 -0.000038879 0.000120901 0.000107143 19 6 -0.000189624 -0.000084782 -0.000084340 20 6 0.000125648 0.000051600 0.000168432 21 6 -0.000013117 0.000217334 0.000147696 22 6 -0.000113066 0.000027710 -0.000140942 23 6 -0.000028546 -0.000098269 0.000106575 24 6 0.000088545 0.000092433 -0.000054830 25 6 -0.000045920 -0.000127911 -0.000068166 26 1 -0.000000503 0.000033212 -0.000021132 27 1 0.000007667 -0.000030852 0.000006167 28 1 -0.000011575 0.000021680 -0.000007442 29 1 -0.000002423 -0.000001645 0.000006431 30 1 -0.000163760 -0.000091302 -0.000253673 31 1 -0.000003135 -0.000002543 -0.000011605 32 1 -0.000039656 0.000066644 -0.000007387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328921 RMS 0.000099729 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 0.000952609 RMS 0.000183762 Search for a local minimum. Step number 24 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 17 18 19 20 21 22 23 24 DE= -1.22D-05 DEPred=-1.04D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 1.0188D+00 1.3282D-01 Trust test= 1.17D+00 RLast= 4.43D-02 DXMaxT set to 6.06D-01 ITU= 1 -1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00097 0.00280 0.00577 0.01497 0.02445 Eigenvalues --- 0.02474 0.02539 0.02540 0.02626 0.02679 Eigenvalues --- 0.02694 0.02707 0.02715 0.02751 0.02775 Eigenvalues --- 0.02778 0.02787 0.02801 0.02813 0.02844 Eigenvalues --- 0.02848 0.02891 0.02933 0.02958 0.03005 Eigenvalues --- 0.03067 0.03085 0.03385 0.04058 0.15434 Eigenvalues --- 0.15936 0.15988 0.15993 0.15997 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16053 Eigenvalues --- 0.16080 0.16272 0.16817 0.20961 0.21870 Eigenvalues --- 0.21995 0.22007 0.22062 0.22221 0.23304 Eigenvalues --- 0.23626 0.24327 0.24598 0.24977 0.26469 Eigenvalues --- 0.32034 0.32355 0.32903 0.32955 0.33061 Eigenvalues --- 0.33228 0.33417 0.33596 0.34009 0.34068 Eigenvalues --- 0.34210 0.34452 0.35208 0.43227 0.45108 Eigenvalues --- 0.46725 0.48977 0.49500 0.50127 0.50338 Eigenvalues --- 0.50379 0.51289 0.51600 0.52662 0.54436 Eigenvalues --- 0.55054 0.55534 0.56395 0.56794 0.57535 Eigenvalues --- 0.59340 0.60699 0.79035 0.95745 1.11260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.36767771D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24230 -0.69048 -0.74325 0.45546 -0.26404 Iteration 1 RMS(Cart)= 0.08197358 RMS(Int)= 0.00097046 Iteration 2 RMS(Cart)= 0.00244164 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80187 -0.00003 -0.00050 0.00013 -0.00036 2.80150 R2 2.56483 0.00039 0.00033 -0.00001 0.00032 2.56515 R3 2.05818 -0.00002 0.00022 0.00001 0.00023 2.05841 R4 2.80381 -0.00006 -0.00004 -0.00019 -0.00023 2.80358 R5 2.34195 0.00008 0.00025 0.00003 0.00029 2.34223 R6 2.56334 0.00029 0.00010 0.00007 0.00017 2.56351 R7 2.05845 -0.00001 0.00013 0.00006 0.00019 2.05864 R8 2.77589 0.00010 -0.00006 -0.00021 -0.00027 2.77562 R9 2.06390 0.00000 -0.00007 0.00001 -0.00005 2.06385 R10 2.66236 0.00012 0.00012 0.00016 0.00028 2.66264 R11 2.65666 0.00008 0.00022 0.00006 0.00029 2.65694 R12 2.63112 -0.00005 -0.00006 -0.00004 -0.00011 2.63101 R13 2.05801 0.00001 -0.00003 0.00002 -0.00001 2.05800 R14 2.64060 0.00001 -0.00006 -0.00001 -0.00007 2.64053 R15 2.05506 0.00000 -0.00001 0.00003 0.00002 2.05508 R16 2.63832 -0.00004 -0.00010 0.00002 -0.00008 2.63825 R17 2.05505 0.00001 -0.00001 0.00003 0.00001 2.05506 R18 2.63687 0.00007 0.00013 -0.00003 0.00010 2.63697 R19 2.05516 0.00001 0.00000 0.00003 0.00003 2.05520 R20 2.04472 -0.00014 -0.00022 0.00002 -0.00019 2.04453 R21 2.77448 0.00014 -0.00031 0.00007 -0.00023 2.77424 R22 2.06405 0.00001 -0.00008 0.00001 -0.00006 2.06399 R23 2.65702 0.00012 0.00045 0.00004 0.00049 2.65751 R24 2.66274 0.00014 0.00031 0.00005 0.00036 2.66310 R25 2.63617 0.00014 0.00020 0.00008 0.00028 2.63645 R26 2.04476 -0.00031 -0.00039 -0.00013 -0.00053 2.04423 R27 2.63869 -0.00007 -0.00026 0.00004 -0.00023 2.63846 R28 2.05514 0.00001 0.00002 0.00005 0.00007 2.05521 R29 2.64033 0.00001 0.00005 -0.00003 0.00002 2.64035 R30 2.05506 0.00001 -0.00002 0.00002 0.00000 2.05506 R31 2.63111 -0.00007 -0.00022 0.00001 -0.00021 2.63090 R32 2.05503 0.00000 0.00000 0.00002 0.00002 2.05505 R33 2.05801 0.00001 -0.00004 0.00001 -0.00003 2.05798 A1 2.25558 0.00068 0.00397 -0.00046 0.00351 2.25909 A2 2.00209 -0.00030 -0.00283 0.00007 -0.00276 1.99933 A3 2.02094 -0.00038 -0.00093 0.00039 -0.00055 2.02039 A4 1.97507 -0.00035 -0.00182 -0.00001 -0.00184 1.97323 A5 2.15662 0.00019 0.00171 -0.00049 0.00121 2.15784 A6 2.15149 0.00016 0.00012 0.00050 0.00062 2.15211 A7 2.24695 0.00052 0.00234 0.00093 0.00327 2.25022 A8 2.00551 -0.00021 -0.00199 -0.00041 -0.00241 2.00310 A9 2.02571 -0.00031 -0.00009 -0.00049 -0.00058 2.02513 A10 2.30556 0.00074 0.00115 0.00131 0.00246 2.30802 A11 1.99967 -0.00037 -0.00094 -0.00060 -0.00154 1.99813 A12 1.97583 -0.00037 -0.00046 -0.00071 -0.00117 1.97466 A13 2.03506 -0.00032 -0.00127 -0.00048 -0.00175 2.03330 A14 2.17551 0.00042 0.00158 0.00068 0.00226 2.17777 A15 2.07102 -0.00010 -0.00013 -0.00021 -0.00034 2.07068 A16 2.11126 0.00008 0.00012 0.00020 0.00032 2.11158 A17 2.08175 -0.00003 -0.00003 -0.00002 -0.00005 2.08170 A18 2.08992 -0.00005 -0.00011 -0.00018 -0.00029 2.08963 A19 2.09286 0.00000 0.00005 -0.00007 -0.00001 2.09285 A20 2.09200 0.00000 -0.00007 0.00003 -0.00005 2.09195 A21 2.09818 0.00000 0.00000 0.00004 0.00004 2.09822 A22 2.08658 -0.00002 -0.00012 -0.00007 -0.00018 2.08640 A23 2.09762 0.00001 0.00001 0.00005 0.00006 2.09768 A24 2.09898 0.00001 0.00011 0.00002 0.00013 2.09911 A25 2.10887 0.00005 0.00022 0.00013 0.00035 2.10922 A26 2.09256 -0.00002 -0.00009 -0.00006 -0.00015 2.09241 A27 2.08169 -0.00003 -0.00014 -0.00008 -0.00022 2.08147 A28 2.09481 -0.00001 -0.00015 0.00001 -0.00014 2.09467 A29 2.08538 0.00001 -0.00041 0.00001 -0.00039 2.08499 A30 2.10298 -0.00001 0.00056 -0.00003 0.00053 2.10351 A31 2.31496 0.00095 0.00273 -0.00018 0.00254 2.31749 A32 1.99496 -0.00048 -0.00188 0.00019 -0.00170 1.99326 A33 1.97167 -0.00048 -0.00125 -0.00004 -0.00131 1.97037 A34 2.17766 0.00065 0.00260 0.00033 0.00293 2.18058 A35 2.03336 -0.00050 -0.00227 -0.00010 -0.00237 2.03098 A36 2.07047 -0.00015 -0.00012 -0.00024 -0.00036 2.07010 A37 2.09494 0.00000 -0.00044 0.00014 -0.00030 2.09464 A38 2.08581 0.00007 -0.00052 -0.00001 -0.00053 2.08528 A39 2.10240 -0.00007 0.00097 -0.00013 0.00083 2.10324 A40 2.10915 0.00006 0.00050 -0.00001 0.00049 2.10964 A41 2.08159 -0.00003 -0.00033 0.00002 -0.00031 2.08128 A42 2.09237 -0.00003 -0.00018 -0.00001 -0.00020 2.09217 A43 2.08650 -0.00003 -0.00015 -0.00008 -0.00023 2.08626 A44 2.09899 0.00002 0.00024 -0.00006 0.00019 2.09917 A45 2.09770 0.00002 -0.00008 0.00013 0.00005 2.09775 A46 2.09262 0.00002 0.00000 0.00003 0.00003 2.09265 A47 2.09833 0.00000 0.00001 0.00000 0.00000 2.09834 A48 2.09206 -0.00001 -0.00004 -0.00003 -0.00006 2.09200 A49 2.11174 0.00011 0.00021 0.00014 0.00035 2.11208 A50 2.08161 -0.00005 -0.00007 0.00000 -0.00007 2.08154 A51 2.08959 -0.00006 -0.00017 -0.00014 -0.00031 2.08928 D1 2.70676 -0.00017 -0.03623 -0.00832 -0.04455 2.66221 D2 -0.43164 -0.00019 -0.03739 -0.00766 -0.04505 -0.47669 D3 -0.32662 -0.00006 -0.03852 -0.00829 -0.04681 -0.37343 D4 2.81817 -0.00008 -0.03969 -0.00763 -0.04731 2.77086 D5 0.04768 0.00006 -0.01283 -0.00116 -0.01399 0.03369 D6 -3.02776 0.00015 -0.00427 -0.00048 -0.00475 -3.03251 D7 3.08009 -0.00004 -0.01061 -0.00120 -0.01181 3.06827 D8 0.00464 0.00005 -0.00205 -0.00053 -0.00258 0.00207 D9 2.61010 -0.00005 -0.02775 0.00561 -0.02214 2.58795 D10 -0.41868 0.00001 -0.03060 0.00534 -0.02526 -0.44393 D11 -0.53468 -0.00003 -0.02659 0.00495 -0.02164 -0.55632 D12 2.71974 0.00003 -0.02944 0.00468 -0.02476 2.69498 D13 0.03951 0.00002 -0.00911 0.00035 -0.00875 0.03076 D14 -3.02595 0.00008 -0.00451 0.00028 -0.00423 -3.03018 D15 3.06719 -0.00004 -0.00633 0.00063 -0.00570 3.06149 D16 0.00173 0.00003 -0.00173 0.00055 -0.00118 0.00055 D17 -2.51130 0.00007 -0.00273 -0.00613 -0.00886 -2.52016 D18 0.69206 0.00010 -0.00635 -0.00589 -0.01224 0.67982 D19 0.55496 0.00001 -0.00730 -0.00605 -0.01335 0.54161 D20 -2.52487 0.00004 -0.01092 -0.00581 -0.01673 -2.54160 D21 -3.13481 0.00000 -0.00361 0.00029 -0.00332 -3.13813 D22 0.03126 0.00000 -0.00242 0.00000 -0.00241 0.02885 D23 -0.05112 -0.00001 -0.00015 0.00010 -0.00005 -0.05117 D24 3.11496 -0.00001 0.00104 -0.00019 0.00085 3.11581 D25 3.11666 -0.00004 0.00439 -0.00033 0.00406 3.12072 D26 -0.03142 -0.00002 0.00536 -0.00100 0.00436 -0.02706 D27 0.03800 0.00000 0.00074 -0.00007 0.00067 0.03866 D28 -3.11008 0.00002 0.00171 -0.00074 0.00097 -3.10912 D29 0.03526 0.00000 -0.00010 0.00003 -0.00006 0.03519 D30 -3.12505 0.00001 -0.00120 -0.00005 -0.00125 -3.12630 D31 -3.13093 0.00000 -0.00129 0.00033 -0.00097 -3.13190 D32 -0.00805 0.00002 -0.00240 0.00024 -0.00215 -0.01021 D33 -0.00577 0.00002 -0.00024 -0.00018 -0.00042 -0.00619 D34 3.13154 -0.00001 0.00104 -0.00018 0.00086 3.13240 D35 -3.12858 0.00000 0.00087 -0.00010 0.00077 -3.12781 D36 0.00872 -0.00002 0.00215 -0.00010 0.00206 0.01078 D37 -0.00694 -0.00002 0.00085 0.00021 0.00105 -0.00588 D38 3.12142 -0.00002 -0.00001 -0.00012 -0.00013 3.12129 D39 3.13895 0.00001 -0.00044 0.00021 -0.00023 3.13872 D40 -0.01589 0.00001 -0.00129 -0.00012 -0.00141 -0.01730 D41 -0.00961 0.00001 -0.00110 -0.00008 -0.00119 -0.01079 D42 3.13854 -0.00001 -0.00208 0.00059 -0.00149 3.13705 D43 -3.13804 0.00000 -0.00026 0.00024 -0.00001 -3.13805 D44 0.01011 -0.00001 -0.00123 0.00092 -0.00031 0.00979 D45 0.64971 0.00022 -0.01214 0.00109 -0.01105 0.63866 D46 -2.55567 0.00017 -0.00828 0.00086 -0.00741 -2.56308 D47 -2.55735 0.00013 -0.02063 0.00042 -0.02021 -2.57757 D48 0.52045 0.00008 -0.01677 0.00020 -0.01657 0.50388 D49 3.11326 -0.00004 0.00522 0.00029 0.00551 3.11877 D50 -0.03654 -0.00003 0.00545 -0.00054 0.00491 -0.03163 D51 0.03671 0.00002 0.00134 0.00052 0.00186 0.03856 D52 -3.11310 0.00003 0.00157 -0.00031 0.00126 -3.11184 D53 -3.13255 -0.00001 -0.00404 -0.00033 -0.00437 -3.13692 D54 0.03324 -0.00001 -0.00267 -0.00016 -0.00283 0.03041 D55 -0.05064 -0.00003 -0.00032 -0.00052 -0.00084 -0.05148 D56 3.11514 -0.00003 0.00105 -0.00035 0.00070 3.11584 D57 -0.00876 0.00001 -0.00205 -0.00031 -0.00236 -0.01112 D58 -3.13767 0.00000 -0.00055 0.00010 -0.00046 -3.13813 D59 3.14113 -0.00001 -0.00227 0.00052 -0.00175 3.13938 D60 0.01221 -0.00002 -0.00078 0.00093 0.00015 0.01237 D61 -0.00652 -0.00004 0.00168 0.00008 0.00176 -0.00476 D62 3.13830 0.00000 -0.00004 0.00008 0.00004 3.13834 D63 3.12231 -0.00003 0.00017 -0.00032 -0.00015 3.12216 D64 -0.01605 0.00001 -0.00155 -0.00033 -0.00188 -0.01793 D65 -0.00699 0.00004 -0.00063 -0.00008 -0.00071 -0.00770 D66 -3.12885 0.00001 0.00113 -0.00004 0.00109 -3.12775 D67 3.13138 0.00000 0.00109 -0.00007 0.00102 3.13239 D68 0.00952 -0.00003 0.00285 -0.00004 0.00282 0.01234 D69 0.03605 0.00000 -0.00003 0.00031 0.00027 0.03632 D70 -3.12985 0.00000 -0.00141 0.00014 -0.00127 -3.13112 D71 -3.12521 0.00002 -0.00179 0.00027 -0.00152 -3.12673 D72 -0.00792 0.00002 -0.00317 0.00011 -0.00306 -0.01099 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.262497 0.001800 NO RMS Displacement 0.083374 0.001200 NO Predicted change in Energy=-1.863986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499162 0.576587 0.621252 2 6 0 -0.715261 0.004782 1.971853 3 6 0 0.516407 -0.575721 2.560963 4 6 0 0.887223 -0.645020 3.864008 5 6 0 0.221906 -0.223237 5.103687 6 6 0 1.053622 0.279476 6.123900 7 6 0 0.521725 0.702055 7.339193 8 6 0 -0.851022 0.591043 7.575235 9 6 0 -1.679458 0.062427 6.583593 10 6 0 -1.155127 -0.349714 5.357859 11 1 0 -1.801394 -0.762516 4.594655 12 1 0 -2.745901 -0.044111 6.768372 13 1 0 -1.270080 0.911790 8.526104 14 1 0 1.178971 1.100295 8.108665 15 1 0 2.125192 0.358984 5.946581 16 1 0 1.897497 -1.026348 4.027443 17 1 0 1.258638 -0.904578 1.834529 18 8 0 -1.811082 0.006938 2.551011 19 6 0 -1.377344 0.724121 -0.403256 20 6 0 -2.807699 0.423844 -0.541589 21 6 0 -3.765220 0.578315 0.476723 22 6 0 -5.105969 0.286830 0.223991 23 6 0 -5.519494 -0.146887 -1.037081 24 6 0 -4.578520 -0.285199 -2.060626 25 6 0 -3.241295 0.018112 -1.819624 26 1 0 -2.512156 -0.081439 -2.622400 27 1 0 -4.890218 -0.609810 -3.050625 28 1 0 -6.566658 -0.374286 -1.222484 29 1 0 -5.836499 0.413815 1.019611 30 1 0 -3.451684 0.915901 1.455463 31 1 0 -0.926271 1.080607 -1.331904 32 1 0 0.536262 0.830175 0.397455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482492 0.000000 3 C 2.474201 1.483590 0.000000 4 C 3.732272 2.563288 1.356552 0.000000 5 C 4.609976 3.276989 2.583877 1.468793 0.000000 6 C 5.725255 4.521493 3.703307 2.447345 1.409009 7 C 6.796226 5.551996 4.946132 3.745012 2.437939 8 C 6.962894 5.635603 5.326737 4.280485 2.814742 9 C 6.099751 4.711809 4.627160 3.805848 2.426296 10 C 4.870705 3.432810 3.266149 2.547546 1.405994 11 H 4.390551 2.940667 3.089175 2.788605 2.154920 12 H 6.574206 5.208886 5.350473 4.689991 3.407513 13 H 7.949425 6.639932 6.402120 5.367752 3.902211 14 H 7.691017 6.515269 5.833097 4.598734 3.420176 15 H 5.940851 4.898172 3.863194 2.622537 2.161469 16 H 4.462680 3.480687 2.064228 1.092142 2.147298 17 H 2.599183 2.177630 1.089385 2.079448 3.496632 18 O 2.401999 1.239456 2.399332 3.070808 3.271418 19 C 1.357419 2.568452 3.749997 5.021190 5.812186 20 C 2.589377 3.297166 4.655604 5.848436 6.439439 21 C 3.269254 3.444794 4.899815 5.883492 6.160232 22 C 4.632973 4.734225 6.149515 7.073642 7.242779 23 C 5.336405 5.670745 7.040023 8.081759 8.407053 24 C 4.957449 5.591936 6.884894 8.068773 8.624112 25 C 3.713363 4.555911 5.801940 7.056066 7.744950 26 H 3.873812 4.933906 6.023600 7.344854 8.196806 27 H 5.845648 6.559975 7.792476 9.010672 9.632033 28 H 6.412334 6.677300 8.032737 9.028070 9.280510 29 H 5.354657 5.225051 6.611684 7.377003 7.334152 30 H 3.086815 2.929984 4.380960 5.202276 5.301173 31 H 2.061862 3.480909 4.469804 5.767499 6.665969 32 H 1.089264 2.174008 2.580252 3.783696 4.832920 6 7 8 9 10 6 C 0.000000 7 C 1.392273 0.000000 8 C 2.414770 1.397309 0.000000 9 C 2.779955 2.413558 1.396100 0.000000 10 C 2.421006 2.800667 2.427810 1.395424 0.000000 11 H 3.402272 3.882569 3.408692 2.156681 1.081918 12 H 3.867354 3.399997 2.155230 1.087564 2.147907 13 H 3.401469 2.159470 1.087493 2.159250 3.412094 14 H 2.151453 1.087499 2.159804 3.402004 3.888119 15 H 1.089048 2.151319 3.400619 3.868991 3.407248 16 H 2.610064 3.980931 4.770443 4.529231 3.397992 17 H 4.454517 5.781491 6.296288 5.667549 4.306737 18 O 4.587629 5.371393 5.148371 4.035111 2.904458 19 C 6.979331 7.971980 7.996939 7.024612 5.864550 20 C 7.704504 8.559743 8.351011 7.223003 6.175183 21 C 7.429748 8.092386 7.673434 6.473825 5.612425 22 C 8.529333 9.081269 8.499288 7.227438 6.509296 23 C 9.729712 10.362384 9.824009 8.536063 7.744940 24 C 9.951198 10.739821 10.368792 9.124030 8.170539 25 C 9.034057 9.925322 9.711077 8.547242 7.483559 26 H 9.452131 10.442779 10.353905 9.244695 8.099261 27 H 10.967770 11.788063 11.430925 10.177379 9.204410 28 H 10.604972 11.167184 10.535664 9.220102 8.519753 29 H 8.575872 8.969237 8.237876 6.954305 6.427957 30 H 6.518981 7.102956 6.657370 5.492441 4.701558 31 H 7.755694 8.799313 8.920900 8.016175 6.844788 32 H 5.776080 6.942935 7.314524 6.615675 5.372014 11 12 13 14 15 11 H 0.000000 12 H 2.476539 0.000000 13 H 4.306029 2.486246 0.000000 14 H 4.970001 4.302403 2.491513 0.000000 15 H 4.301575 4.956347 4.299698 2.473759 0.000000 16 H 3.751417 5.480750 5.833341 4.657817 2.377831 17 H 4.123382 6.412452 7.380433 6.587158 4.388220 18 O 2.183721 4.320027 6.067387 6.404949 5.210382 19 C 5.231541 7.341347 8.931976 8.895451 7.260958 20 C 5.366666 7.325185 9.210072 9.548718 8.150704 21 C 4.755187 6.404005 8.433829 9.108459 8.041418 22 C 5.578892 6.964794 9.166772 10.115843 9.221872 23 C 6.776409 8.284231 10.518215 11.404805 10.366709 24 C 7.227242 9.020411 11.156048 11.767870 10.462795 25 C 6.620096 8.602497 10.569695 10.921575 9.446127 26 H 7.283881 9.393755 11.261368 11.409499 9.753276 27 H 8.247088 10.066321 12.224620 12.817537 11.450076 28 H 7.529779 8.863463 11.168828 12.216362 11.290768 29 H 5.517859 6.542916 8.800433 9.997138 9.363043 30 H 3.923654 5.444883 7.399553 8.108147 7.182049 31 H 6.267937 8.377978 9.865446 9.672475 7.925181 32 H 5.061402 7.219803 8.327332 7.742661 5.791331 16 17 18 19 20 16 H 0.000000 17 H 2.287321 0.000000 18 O 4.123237 3.281370 0.000000 19 C 5.780987 3.822139 3.070858 0.000000 20 C 6.716992 4.893439 3.275856 1.468066 0.000000 21 C 6.873785 5.411262 2.906510 2.549034 1.406295 22 C 8.077079 6.672444 4.043469 3.806219 2.426299 23 C 9.024113 7.400224 5.162401 4.279929 2.815151 24 C 8.919231 7.044734 5.386209 3.743411 2.438446 25 C 7.854061 5.869718 4.598704 2.445171 1.409254 26 H 8.034818 5.895818 5.221445 2.619413 2.161580 27 H 9.815581 7.858757 6.421821 4.596544 3.420612 28 H 9.981425 8.417945 6.082771 5.367180 3.902615 29 H 8.422340 7.262453 4.326051 4.690939 3.407503 30 H 6.245089 5.064086 2.172099 2.791864 2.155239 31 H 6.413698 4.329097 4.124643 1.092216 2.143760 32 H 4.298424 2.365666 3.290219 2.077083 3.496997 21 22 23 24 25 21 C 0.000000 22 C 1.395150 0.000000 23 C 2.427962 1.396215 0.000000 24 C 2.800937 2.413482 1.397214 0.000000 25 C 2.421060 2.779493 2.414496 1.392211 0.000000 26 H 3.407345 3.868517 3.400235 2.151038 1.089037 27 H 3.888373 3.402002 2.159778 1.087486 2.151418 28 H 3.412156 2.159393 1.087491 2.159424 3.401264 29 H 2.147554 1.087571 2.155194 3.399851 3.866900 30 H 1.081759 2.156134 3.408539 3.882690 3.402423 31 H 3.403389 4.529985 4.763545 3.966785 2.593473 32 H 4.309578 5.670986 6.299582 5.783357 4.454753 26 27 28 29 30 26 H 0.000000 27 H 2.473405 0.000000 28 H 4.299362 2.491590 0.000000 29 H 4.955882 4.302333 2.486206 0.000000 30 H 4.301902 4.970111 4.305700 2.475763 0.000000 31 H 2.351757 4.639438 5.826032 5.484940 3.764871 32 H 4.386732 6.588589 7.384200 6.416582 4.126795 31 32 31 H 0.000000 32 H 2.278684 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071277 1.879928 -0.556236 2 6 0 -0.010502 1.074212 0.058872 3 6 0 -1.111952 1.902872 0.607662 4 6 0 -2.433989 1.612328 0.697301 5 6 0 -3.209527 0.419061 0.333972 6 6 0 -4.505292 0.641643 -0.172737 7 6 0 -5.322917 -0.422849 -0.542562 8 6 0 -4.876285 -1.736005 -0.373404 9 6 0 -3.607069 -1.968100 0.159811 10 6 0 -2.776716 -0.905770 0.519221 11 1 0 -1.795721 -1.091745 0.935885 12 1 0 -3.261226 -2.987986 0.311537 13 1 0 -5.514582 -2.570971 -0.652777 14 1 0 -6.314575 -0.229541 -0.944931 15 1 0 -4.859996 1.663727 -0.297458 16 1 0 -3.056745 2.439715 1.044259 17 1 0 -0.824846 2.915432 0.888826 18 8 0 0.001963 -0.163974 0.113564 19 6 0 2.389549 1.588707 -0.697432 20 6 0 3.193807 0.411619 -0.346930 21 6 0 2.753455 -0.920845 -0.438015 22 6 0 3.615599 -1.965224 -0.102718 23 6 0 4.923689 -1.709059 0.312850 24 6 0 5.376437 -0.389387 0.388282 25 6 0 4.526223 0.656930 0.040995 26 1 0 4.885498 1.683753 0.091574 27 1 0 6.397104 -0.177649 0.698172 28 1 0 5.586506 -2.530462 0.574785 29 1 0 3.263137 -2.991127 -0.180838 30 1 0 1.741745 -1.126212 -0.761234 31 1 0 2.989525 2.410137 -1.095194 32 1 0 0.773745 2.884359 -0.854710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0592512 0.1714771 0.1515740 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1103.9768709574 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001461 -0.000441 0.000048 Ang= -0.17 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) = -726.733665354 A.U. after 13 cycles NFock= 13 Conv=0.99D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1534219048 words. Actual scratch disk usage= 1520770344 words. GetIJB would need an additional 58544836 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1176988038D+00 E2= -0.3125260909D+00 alpha-beta T2 = 0.6136605896D+00 E2= -0.1698468777D+01 beta-beta T2 = 0.1176988038D+00 E2= -0.3125260909D+00 ANorm= 0.1359800793D+01 E2 = -0.2323520959D+01 EUMP2 = -0.72905718631321D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.68D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.09D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.65D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.60D-06 Max=1.94D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.50D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.09D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.16D-07 Max=5.72D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.05D-08 Max=8.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-08 Max=2.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.03D-09 Max=1.93D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.25D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.88D-10 Max=4.15D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.69D-10 Max=7.68D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.14D-11 Max=2.02D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.37D-11 Max=5.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000046773 0.000146535 -0.000031994 2 6 0.000004787 -0.000279503 0.000001425 3 6 0.000004362 -0.000083860 -0.000080345 4 6 -0.000046306 0.000050456 -0.000017942 5 6 -0.000017588 -0.000106974 -0.000034188 6 6 -0.000000263 0.000139399 0.000043341 7 6 0.000087234 -0.000150515 0.000042880 8 6 -0.000067549 0.000130092 -0.000049774 9 6 0.000011555 -0.000078111 0.000052211 10 6 0.000028041 0.000057390 0.000005025 11 1 -0.000031469 0.000025953 -0.000065532 12 1 -0.000003548 0.000012337 -0.000010962 13 1 0.000004177 -0.000062187 0.000020371 14 1 -0.000010167 0.000064036 -0.000028487 15 1 0.000007747 -0.000032934 0.000019364 16 1 0.000001601 -0.000004678 0.000021662 17 1 0.000040795 0.000053962 0.000003147 18 8 -0.000082811 0.000203862 0.000013882 19 6 0.000049376 -0.000244069 0.000022160 20 6 0.000041754 0.000205845 0.000157452 21 6 0.000064163 -0.000077860 -0.000089818 22 6 -0.000086914 0.000106537 -0.000019341 23 6 0.000004948 -0.000180977 0.000068701 24 6 0.000020397 0.000191476 -0.000098529 25 6 -0.000071411 -0.000212990 -0.000030533 26 1 -0.000007930 0.000045665 -0.000022615 27 1 0.000017020 -0.000080120 0.000023077 28 1 -0.000016921 0.000070578 -0.000010905 29 1 0.000013578 -0.000013267 0.000005573 30 1 0.000028920 -0.000023379 0.000078729 31 1 -0.000024952 0.000053531 0.000005713 32 1 -0.000009397 0.000073768 0.000006253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279503 RMS 0.000081166 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 0.000357354 RMS 0.000057721 Search for a local minimum. Step number 25 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 18 19 20 21 22 23 24 25 DE= -1.58D-05 DEPred=-1.86D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.0188D+00 3.4184D-01 Trust test= 8.48D-01 RLast= 1.14D-01 DXMaxT set to 6.06D-01 ITU= 1 1 -1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00144 0.00287 0.00407 0.01521 0.02425 Eigenvalues --- 0.02478 0.02529 0.02539 0.02634 0.02675 Eigenvalues --- 0.02690 0.02705 0.02716 0.02755 0.02775 Eigenvalues --- 0.02784 0.02791 0.02800 0.02812 0.02848 Eigenvalues --- 0.02858 0.02910 0.02937 0.02989 0.03026 Eigenvalues --- 0.03067 0.03213 0.03477 0.04132 0.15432 Eigenvalues --- 0.15931 0.15988 0.15992 0.15996 0.15998 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16050 Eigenvalues --- 0.16116 0.16279 0.16803 0.20957 0.21991 Eigenvalues --- 0.22004 0.22009 0.22218 0.22516 0.23336 Eigenvalues --- 0.23731 0.24254 0.24532 0.25052 0.26802 Eigenvalues --- 0.32034 0.32357 0.32903 0.32955 0.33061 Eigenvalues --- 0.33229 0.33418 0.33597 0.34009 0.34069 Eigenvalues --- 0.34211 0.34462 0.35211 0.43197 0.45171 Eigenvalues --- 0.46876 0.48993 0.49576 0.50128 0.50309 Eigenvalues --- 0.50485 0.51308 0.51626 0.52622 0.54474 Eigenvalues --- 0.55055 0.55718 0.56414 0.56866 0.57525 Eigenvalues --- 0.59609 0.60717 0.80554 0.98243 1.11244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.01507972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67276 -2.53165 2.06782 -0.11417 -0.09475 Iteration 1 RMS(Cart)= 0.03062676 RMS(Int)= 0.00017210 Iteration 2 RMS(Cart)= 0.00032261 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80150 -0.00002 0.00020 0.00013 0.00032 2.80183 R2 2.56515 -0.00011 -0.00021 -0.00022 -0.00043 2.56472 R3 2.05841 0.00001 -0.00003 0.00000 -0.00003 2.05838 R4 2.80358 -0.00003 -0.00022 -0.00028 -0.00050 2.80308 R5 2.34223 0.00008 0.00000 -0.00002 -0.00002 2.34221 R6 2.56351 -0.00001 0.00011 0.00012 0.00024 2.56375 R7 2.05864 0.00001 -0.00005 -0.00005 -0.00009 2.05854 R8 2.77562 -0.00001 -0.00011 0.00005 -0.00006 2.77556 R9 2.06385 0.00001 0.00002 0.00002 0.00003 2.06388 R10 2.66264 0.00008 0.00000 0.00003 0.00002 2.66267 R11 2.65694 -0.00001 -0.00001 -0.00004 -0.00005 2.65689 R12 2.63101 -0.00002 0.00004 -0.00002 0.00001 2.63103 R13 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R14 2.64053 0.00006 -0.00005 0.00001 -0.00004 2.64049 R15 2.05508 0.00000 0.00000 -0.00001 0.00000 2.05507 R16 2.63825 0.00000 0.00007 -0.00002 0.00005 2.63830 R17 2.05506 0.00000 0.00001 0.00000 0.00001 2.05507 R18 2.63697 0.00001 -0.00010 0.00001 -0.00009 2.63688 R19 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R20 2.04453 0.00006 0.00003 -0.00006 -0.00003 2.04450 R21 2.77424 -0.00002 0.00022 0.00023 0.00045 2.77470 R22 2.06399 0.00000 -0.00001 0.00000 -0.00001 2.06398 R23 2.65751 -0.00005 -0.00015 -0.00011 -0.00027 2.65725 R24 2.66310 0.00012 -0.00024 -0.00010 -0.00034 2.66276 R25 2.63645 0.00005 -0.00008 0.00004 -0.00004 2.63641 R26 2.04423 0.00007 0.00011 -0.00001 0.00010 2.04433 R27 2.63846 0.00001 0.00008 -0.00002 0.00006 2.63852 R28 2.05521 -0.00001 0.00000 0.00000 0.00000 2.05521 R29 2.64035 0.00005 -0.00006 0.00001 -0.00004 2.64031 R30 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R31 2.63090 -0.00002 0.00013 0.00002 0.00014 2.63104 R32 2.05505 0.00000 0.00001 0.00000 0.00000 2.05506 R33 2.05798 0.00001 0.00000 0.00000 0.00000 2.05798 A1 2.25909 -0.00036 -0.00118 -0.00139 -0.00258 2.25651 A2 1.99933 0.00020 0.00077 0.00071 0.00148 2.00081 A3 2.02039 0.00016 0.00046 0.00063 0.00109 2.02149 A4 1.97323 0.00013 0.00058 0.00021 0.00079 1.97402 A5 2.15784 -0.00020 -0.00078 -0.00066 -0.00144 2.15640 A6 2.15211 0.00007 0.00020 0.00045 0.00065 2.15276 A7 2.25022 -0.00016 0.00045 0.00028 0.00074 2.25096 A8 2.00310 0.00009 0.00008 -0.00004 0.00004 2.00314 A9 2.02513 0.00007 -0.00047 -0.00025 -0.00072 2.02441 A10 2.30802 -0.00006 0.00057 0.00053 0.00110 2.30912 A11 1.99813 0.00005 -0.00023 -0.00021 -0.00044 1.99768 A12 1.97466 0.00001 -0.00026 -0.00030 -0.00055 1.97411 A13 2.03330 0.00008 -0.00004 -0.00018 -0.00022 2.03309 A14 2.17777 -0.00007 0.00004 0.00018 0.00023 2.17800 A15 2.07068 0.00000 -0.00003 0.00000 -0.00003 2.07065 A16 2.11158 0.00000 0.00004 0.00002 0.00006 2.11163 A17 2.08170 0.00001 -0.00001 0.00000 -0.00001 2.08169 A18 2.08963 0.00000 -0.00002 0.00000 -0.00002 2.08961 A19 2.09285 -0.00001 -0.00004 0.00000 -0.00005 2.09280 A20 2.09195 0.00000 0.00002 0.00001 0.00003 2.09198 A21 2.09822 0.00000 0.00002 0.00001 0.00003 2.09825 A22 2.08640 0.00000 0.00001 -0.00001 0.00000 2.08639 A23 2.09768 0.00000 0.00002 0.00001 0.00004 2.09771 A24 2.09911 -0.00001 -0.00003 0.00000 -0.00003 2.09907 A25 2.10922 0.00000 0.00000 0.00002 0.00002 2.10924 A26 2.09241 0.00000 -0.00001 0.00001 0.00000 2.09241 A27 2.08147 -0.00001 0.00001 -0.00002 -0.00001 2.08146 A28 2.09467 0.00001 0.00003 0.00000 0.00003 2.09469 A29 2.08499 -0.00002 0.00020 0.00004 0.00024 2.08522 A30 2.10351 0.00001 -0.00023 -0.00004 -0.00026 2.10325 A31 2.31749 -0.00018 -0.00154 -0.00118 -0.00271 2.31479 A32 1.99326 0.00011 0.00081 0.00070 0.00152 1.99478 A33 1.97037 0.00007 0.00074 0.00047 0.00122 1.97159 A34 2.18058 -0.00005 -0.00095 -0.00035 -0.00130 2.17928 A35 2.03098 0.00008 0.00075 0.00021 0.00097 2.03195 A36 2.07010 -0.00003 0.00016 0.00013 0.00029 2.07040 A37 2.09464 0.00003 0.00008 -0.00004 0.00004 2.09468 A38 2.08528 -0.00001 0.00017 0.00014 0.00031 2.08559 A39 2.10324 -0.00001 -0.00024 -0.00010 -0.00034 2.10289 A40 2.10964 0.00000 -0.00018 -0.00003 -0.00021 2.10943 A41 2.08128 -0.00001 0.00015 0.00002 0.00017 2.08145 A42 2.09217 0.00001 0.00003 0.00003 0.00006 2.09223 A43 2.08626 0.00000 0.00008 0.00002 0.00010 2.08636 A44 2.09917 -0.00001 -0.00008 -0.00004 -0.00011 2.09906 A45 2.09775 0.00001 0.00000 0.00001 0.00001 2.09776 A46 2.09265 0.00000 0.00000 0.00001 0.00001 2.09266 A47 2.09834 0.00001 -0.00002 0.00001 -0.00001 2.09832 A48 2.09200 0.00000 0.00002 0.00000 0.00002 2.09202 A49 2.11208 0.00001 -0.00014 -0.00007 -0.00022 2.11186 A50 2.08154 0.00000 0.00004 0.00002 0.00007 2.08161 A51 2.08928 -0.00001 0.00010 0.00007 0.00017 2.08944 D1 2.66221 -0.00002 0.00887 -0.00334 0.00553 2.66774 D2 -0.47669 -0.00008 0.00809 -0.00338 0.00471 -0.47198 D3 -0.37343 -0.00003 0.00831 -0.00283 0.00548 -0.36795 D4 2.77086 -0.00008 0.00753 -0.00287 0.00466 2.77552 D5 0.03369 0.00003 0.00103 0.00094 0.00197 0.03567 D6 -3.03251 -0.00003 0.00016 0.00110 0.00126 -3.03126 D7 3.06827 0.00004 0.00161 0.00043 0.00204 3.07032 D8 0.00207 -0.00003 0.00074 0.00058 0.00133 0.00339 D9 2.58795 0.00003 0.01529 0.00455 0.01984 2.60779 D10 -0.44393 0.00003 0.01462 0.00466 0.01927 -0.42466 D11 -0.55632 0.00009 0.01607 0.00459 0.02065 -0.53567 D12 2.69498 0.00008 0.01539 0.00469 0.02009 2.71507 D13 0.03076 0.00001 0.00166 0.00040 0.00206 0.03282 D14 -3.03018 -0.00003 0.00022 0.00003 0.00025 -3.02993 D15 3.06149 0.00001 0.00237 0.00031 0.00267 3.06416 D16 0.00055 -0.00003 0.00093 -0.00006 0.00086 0.00141 D17 -2.52016 -0.00006 -0.00368 0.00010 -0.00358 -2.52374 D18 0.67982 -0.00007 -0.00322 0.00018 -0.00305 0.67677 D19 0.54161 -0.00002 -0.00225 0.00047 -0.00178 0.53983 D20 -2.54160 -0.00003 -0.00179 0.00054 -0.00125 -2.54285 D21 -3.13813 0.00003 0.00040 0.00056 0.00096 -3.13717 D22 0.02885 -0.00001 0.00019 -0.00016 0.00003 0.02888 D23 -0.05117 0.00003 -0.00003 0.00050 0.00047 -0.05070 D24 3.11581 0.00000 -0.00024 -0.00022 -0.00046 3.11535 D25 3.12072 -0.00002 -0.00063 -0.00068 -0.00132 3.11940 D26 -0.02706 -0.00003 -0.00075 -0.00056 -0.00132 -0.02838 D27 0.03866 -0.00003 -0.00017 -0.00060 -0.00077 0.03789 D28 -3.10912 -0.00003 -0.00029 -0.00048 -0.00077 -3.10988 D29 0.03519 -0.00002 0.00011 -0.00048 -0.00037 0.03482 D30 -3.12630 0.00001 0.00000 0.00039 0.00040 -3.12590 D31 -3.13190 0.00001 0.00032 0.00024 0.00056 -3.13134 D32 -0.01021 0.00005 0.00021 0.00112 0.00133 -0.00888 D33 -0.00619 0.00001 0.00001 0.00055 0.00056 -0.00563 D34 3.13240 -0.00002 0.00000 -0.00027 -0.00027 3.13213 D35 -3.12781 -0.00002 0.00012 -0.00033 -0.00021 -3.12802 D36 0.01078 -0.00005 0.00011 -0.00115 -0.00104 0.00974 D37 -0.00588 -0.00002 -0.00021 -0.00066 -0.00088 -0.00676 D38 3.12129 0.00000 0.00010 0.00008 0.00018 3.12147 D39 3.13872 0.00001 -0.00020 0.00016 -0.00004 3.13867 D40 -0.01730 0.00004 0.00011 0.00090 0.00101 -0.01629 D41 -0.01079 0.00002 0.00029 0.00069 0.00099 -0.00981 D42 3.13705 0.00003 0.00041 0.00057 0.00098 3.13803 D43 -3.13805 0.00000 -0.00002 -0.00004 -0.00006 -3.13811 D44 0.00979 0.00001 0.00010 -0.00017 -0.00007 0.00973 D45 0.63866 -0.00005 0.00544 0.00648 0.01192 0.65058 D46 -2.56308 -0.00003 0.00477 0.00642 0.01119 -2.55189 D47 -2.57757 0.00001 0.00630 0.00634 0.01264 -2.56492 D48 0.50388 0.00004 0.00563 0.00628 0.01191 0.51579 D49 3.11877 -0.00001 -0.00062 -0.00060 -0.00123 3.11755 D50 -0.03163 -0.00001 -0.00028 0.00003 -0.00026 -0.03189 D51 0.03856 -0.00004 0.00004 -0.00054 -0.00050 0.03807 D52 -3.11184 -0.00004 0.00037 0.00010 0.00047 -3.11137 D53 -3.13692 0.00001 0.00041 0.00045 0.00085 -3.13606 D54 0.03041 -0.00003 0.00054 -0.00035 0.00018 0.03059 D55 -0.05148 0.00004 -0.00026 0.00037 0.00011 -0.05137 D56 3.11584 0.00000 -0.00013 -0.00043 -0.00056 3.11528 D57 -0.01112 0.00004 0.00020 0.00088 0.00108 -0.01004 D58 -3.13813 0.00001 -0.00010 -0.00003 -0.00013 -3.13826 D59 3.13938 0.00003 -0.00014 0.00024 0.00010 3.13948 D60 0.01237 0.00001 -0.00044 -0.00067 -0.00111 0.01125 D61 -0.00476 -0.00003 -0.00022 -0.00102 -0.00124 -0.00600 D62 3.13834 0.00001 -0.00024 0.00008 -0.00016 3.13818 D63 3.12216 0.00000 0.00008 -0.00010 -0.00002 3.12214 D64 -0.01793 0.00004 0.00006 0.00100 0.00106 -0.01687 D65 -0.00770 0.00002 0.00000 0.00083 0.00083 -0.00687 D66 -3.12775 -0.00002 0.00009 -0.00015 -0.00006 -3.12781 D67 3.13239 -0.00002 0.00002 -0.00027 -0.00025 3.13214 D68 0.01234 -0.00006 0.00011 -0.00125 -0.00114 0.01120 D69 0.03632 -0.00003 0.00024 -0.00052 -0.00028 0.03604 D70 -3.13112 0.00001 0.00011 0.00028 0.00039 -3.13073 D71 -3.12673 0.00002 0.00015 0.00046 0.00060 -3.12613 D72 -0.01099 0.00005 0.00002 0.00126 0.00128 -0.00971 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.111256 0.001800 NO RMS Displacement 0.030657 0.001200 NO Predicted change in Energy=-9.376503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484505 0.577061 0.601228 2 6 0 -0.699140 0.020671 1.958671 3 6 0 0.532251 -0.553683 2.553689 4 6 0 0.895095 -0.627187 3.858876 5 6 0 0.219012 -0.219308 5.097344 6 6 0 1.041102 0.280302 6.126859 7 6 0 0.499051 0.689022 7.342413 8 6 0 -0.874369 0.567248 7.568914 9 6 0 -1.693157 0.041294 6.567852 10 6 0 -1.158715 -0.356585 5.341824 11 1 0 -1.797877 -0.766513 4.571145 12 1 0 -2.760044 -0.073466 6.744997 13 1 0 -1.301355 0.876875 8.519948 14 1 0 1.148876 1.085457 8.119086 15 1 0 2.113285 0.367654 5.957093 16 1 0 1.907180 -1.001910 4.026447 17 1 0 1.281807 -0.874061 1.831073 18 8 0 -1.794785 0.031350 2.538043 19 6 0 -1.367704 0.717076 -0.419718 20 6 0 -2.800911 0.422385 -0.542176 21 6 0 -3.749891 0.608542 0.478634 22 6 0 -5.094516 0.321226 0.242378 23 6 0 -5.519800 -0.140801 -1.004687 24 6 0 -4.587166 -0.310612 -2.031086 25 6 0 -3.246072 -0.011225 -1.806813 26 1 0 -2.523333 -0.135017 -2.612001 27 1 0 -4.908094 -0.657587 -3.010497 28 1 0 -6.569877 -0.364812 -1.177291 29 1 0 -5.818484 0.472689 1.039711 30 1 0 -3.427331 0.968073 1.446627 31 1 0 -0.921637 1.059854 -1.355909 32 1 0 0.551036 0.823220 0.369888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482664 0.000000 3 C 2.474768 1.483324 0.000000 4 C 3.737082 2.563607 1.356677 0.000000 5 C 4.619978 3.279003 2.584590 1.468761 0.000000 6 C 5.740047 4.524338 3.704323 2.447162 1.409022 7 C 6.813479 5.555811 4.947454 3.744902 2.437996 8 C 6.978591 5.639528 5.327997 4.280428 2.814749 9 C 6.111340 4.715192 4.628168 3.805846 2.426251 10 C 4.878474 3.435004 3.266789 2.547645 1.405968 11 H 4.392081 2.941411 3.089486 2.789057 2.155031 12 H 6.583856 5.212014 5.351343 4.690026 3.407463 13 H 7.966383 6.644253 6.403503 5.367699 3.902224 14 H 7.710032 6.519175 5.834437 4.598581 3.420232 15 H 5.956312 4.900766 3.864155 2.622254 2.161473 16 H 4.466031 3.480556 2.064063 1.092160 2.146904 17 H 2.595791 2.177379 1.089335 2.079057 3.496679 18 O 2.401226 1.239445 2.399501 3.068179 3.266225 19 C 1.357194 2.566845 3.750440 5.023312 5.816567 20 C 2.587863 3.291361 4.652640 5.842202 6.429300 21 C 3.267837 3.441392 4.898301 5.876134 6.145730 22 C 4.631028 4.728142 6.145578 7.060735 7.217787 23 C 5.333712 5.660948 7.032768 8.064843 8.377046 24 C 4.954681 5.580740 6.876603 8.052767 8.597802 25 C 3.710929 4.546070 5.795166 7.044764 7.727709 26 H 3.871526 4.923714 6.016329 7.334856 8.183004 27 H 5.842692 6.547363 7.782565 8.992564 9.602936 28 H 6.409525 6.666964 8.024718 9.008753 9.245606 29 H 5.352989 5.220775 6.608888 7.364072 7.307161 30 H 3.086715 2.933050 4.384018 5.200689 5.294660 31 H 2.062658 3.480783 4.472387 5.774132 6.676961 32 H 1.089247 2.175146 2.581705 3.794087 4.852417 6 7 8 9 10 6 C 0.000000 7 C 1.392280 0.000000 8 C 2.414723 1.397288 0.000000 9 C 2.779886 2.413560 1.396126 0.000000 10 C 2.420970 2.800685 2.427807 1.395378 0.000000 11 H 3.402333 3.882575 3.408578 2.156468 1.081904 12 H 3.867293 3.400000 2.155255 1.087565 2.147860 13 H 3.401452 2.159476 1.087498 2.159256 3.412073 14 H 2.151478 1.087499 2.159803 3.402022 3.888141 15 H 1.089049 2.151311 3.400571 3.868919 3.407207 16 H 2.608810 3.979662 4.769522 4.528734 3.397995 17 H 4.454691 5.781938 6.296768 5.667924 4.306890 18 O 4.580810 5.364344 5.142374 4.031102 2.901080 19 C 6.989334 7.983498 8.005253 7.027712 5.864452 20 C 7.697875 8.551468 8.338006 7.205890 6.158333 21 C 7.413756 8.072883 7.651300 6.452169 5.594308 22 C 8.501446 9.046202 8.458623 7.187435 6.477215 23 C 9.699572 10.324207 9.776911 8.486442 7.703495 24 C 9.928678 10.711273 10.330320 9.079695 8.131187 25 C 9.022638 9.910834 9.688336 8.517588 7.455156 26 H 9.446976 10.435718 10.337470 9.219000 8.073079 27 H 10.943667 11.757267 11.388376 10.127636 9.160225 28 H 10.568528 11.120507 10.478724 9.161581 8.472285 29 H 8.542248 8.926484 8.190464 6.911206 6.396040 30 H 6.507264 7.089051 6.645350 5.485729 4.698288 31 H 7.775079 8.821377 8.938533 8.026126 6.849974 32 H 5.803244 6.974011 7.343248 6.637964 5.388446 11 12 13 14 15 11 H 0.000000 12 H 2.476229 0.000000 13 H 4.305845 2.486237 0.000000 14 H 4.970013 4.302427 2.491551 0.000000 15 H 4.301671 4.956280 4.299685 2.473770 0.000000 16 H 3.752273 5.480465 5.832330 4.656374 2.376043 17 H 4.123593 6.412812 7.381026 6.587602 4.388309 18 O 2.184055 4.317542 6.061482 6.397211 5.203461 19 C 5.224443 7.341438 8.941340 8.909548 7.273452 20 C 5.344681 7.304138 9.196593 9.542429 8.148179 21 C 4.738119 6.380613 8.410116 9.088556 8.027974 22 C 5.548804 6.920231 9.122225 10.080006 9.198506 23 C 6.733062 8.226687 10.466595 11.367417 10.343544 24 C 7.181743 8.967399 11.114450 11.742111 10.448306 25 C 6.583773 8.565835 10.545740 10.910625 9.441636 26 H 7.247252 9.360193 11.244440 11.407493 9.756038 27 H 8.195524 10.006247 12.178436 12.790336 11.435408 28 H 7.481836 8.795587 11.105654 12.169842 11.262027 29 H 5.492898 6.496355 8.747672 9.951740 9.332987 30 H 3.927661 5.440846 7.386472 8.091796 7.169605 31 H 6.263656 8.383843 9.884848 9.698619 7.947949 32 H 5.069044 7.239428 8.358093 7.776648 5.819367 16 17 18 19 20 16 H 0.000000 17 H 2.286287 0.000000 18 O 4.121591 3.284051 0.000000 19 C 5.783438 3.823307 3.066100 0.000000 20 C 6.713200 4.897108 3.263886 1.468306 0.000000 21 C 6.868987 5.417119 2.897715 2.548260 1.406155 22 C 8.068061 6.679083 4.030178 3.805811 2.426187 23 C 9.011873 7.405475 5.143570 4.279959 2.814863 24 C 8.907757 7.048304 5.365750 3.744007 2.438205 25 C 7.846297 5.872000 4.581028 2.445960 1.409075 26 H 8.028072 5.896285 5.203981 2.620619 2.161462 27 H 9.802301 7.861459 6.399502 4.597412 3.420405 28 H 9.967210 8.423689 6.063181 5.367216 3.902327 29 H 8.413140 7.270084 4.316241 4.690321 3.407440 30 H 6.244463 5.071216 2.175741 2.790754 2.155346 31 H 6.420501 4.330363 4.121053 1.092212 2.144807 32 H 4.305886 2.355812 3.291024 2.077572 3.496867 21 22 23 24 25 21 C 0.000000 22 C 1.395129 0.000000 23 C 2.427826 1.396247 0.000000 24 C 2.800816 2.413558 1.397190 0.000000 25 C 2.420994 2.779649 2.414547 1.392287 0.000000 26 H 3.407250 3.868672 3.400340 2.151210 1.089039 27 H 3.888259 3.402062 2.159752 1.087489 2.151501 28 H 3.412013 2.159352 1.087490 2.159409 3.401323 29 H 2.147637 1.087571 2.155260 3.399927 3.867063 30 H 1.081812 2.155953 3.408367 3.882620 3.402462 31 H 3.401213 4.529129 4.765295 3.971164 2.598754 32 H 4.307654 5.669261 6.298718 5.783716 4.455598 26 27 28 29 30 26 H 0.000000 27 H 2.473655 0.000000 28 H 4.299503 2.491562 0.000000 29 H 4.956040 4.302385 2.486181 0.000000 30 H 4.301916 4.970048 4.305476 2.475601 0.000000 31 H 2.360278 4.645332 5.827881 5.482962 3.760470 32 H 4.388806 6.589529 7.383265 6.414229 4.124046 31 32 31 H 0.000000 32 H 2.281039 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083444 1.900975 -0.552402 2 6 0 -0.006150 1.092459 0.045409 3 6 0 -1.112401 1.917765 0.588851 4 6 0 -2.432797 1.620271 0.681708 5 6 0 -3.202783 0.419933 0.330186 6 6 0 -4.501638 0.631614 -0.173311 7 6 0 -5.315193 -0.440069 -0.531177 8 6 0 -4.860933 -1.749433 -0.353334 9 6 0 -3.588558 -1.970554 0.177073 10 6 0 -2.762223 -0.901067 0.524126 11 1 0 -1.778458 -1.078820 0.937801 12 1 0 -3.236644 -2.987358 0.335398 13 1 0 -5.496026 -2.589997 -0.623078 14 1 0 -6.309236 -0.255191 -0.931615 15 1 0 -4.862436 1.650783 -0.304264 16 1 0 -3.059662 2.446914 1.023051 17 1 0 -0.831567 2.933891 0.863207 18 8 0 0.005001 -0.146148 0.089573 19 6 0 2.400866 1.603186 -0.685433 20 6 0 3.191341 0.414608 -0.341408 21 6 0 2.743602 -0.912443 -0.466857 22 6 0 3.592042 -1.969455 -0.136314 23 6 0 4.893460 -1.730725 0.309585 24 6 0 5.353811 -0.416112 0.419165 25 6 0 4.517536 0.642951 0.076392 26 1 0 4.882856 1.666004 0.153270 27 1 0 6.369618 -0.217827 0.753008 28 1 0 5.545574 -2.561858 0.567653 29 1 0 3.234089 -2.991084 -0.240987 30 1 0 1.737006 -1.104428 -0.813591 31 1 0 3.010822 2.424583 -1.067777 32 1 0 0.793506 2.910139 -0.842203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0492960 0.1724948 0.1521227 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1104.5399266795 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000283 0.000129 0.000343 Ang= -0.05 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) = -726.733680033 A.U. after 13 cycles NFock= 13 Conv=0.31D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1534689252 words. Actual scratch disk usage= 1521276900 words. GetIJB would need an additional 58545684 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177017661D+00 E2= -0.3125320482D+00 alpha-beta T2 = 0.6136408840D+00 E2= -0.1698446026D+01 beta-beta T2 = 0.1177017661D+00 E2= -0.3125320482D+00 ANorm= 0.1359795726D+01 E2 = -0.2323510122D+01 EUMP2 = -0.72905719015499D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.47D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.10D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.67D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.61D-06 Max=1.96D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.52D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.65D-07 Max=2.11D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.17D-07 Max=5.76D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.06D-08 Max=9.07D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.37D-08 Max=2.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.11D-09 Max=1.96D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.26D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.88D-10 Max=4.22D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.69D-10 Max=7.87D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.15D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.35D-11 Max=6.01D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000150520 0.000169064 0.000123207 2 6 0.000040660 -0.000116567 -0.000037538 3 6 0.000009381 -0.000164601 -0.000148747 4 6 -0.000078171 0.000076370 0.000028719 5 6 0.000017029 -0.000081348 -0.000086520 6 6 0.000012832 0.000107463 0.000076926 7 6 0.000092284 -0.000112224 0.000014876 8 6 -0.000078109 0.000091381 -0.000031287 9 6 0.000010363 -0.000036471 0.000053840 10 6 -0.000018565 0.000006690 0.000013712 11 1 -0.000005435 0.000032883 -0.000037829 12 1 0.000001135 0.000002753 -0.000006566 13 1 0.000005807 -0.000047653 0.000014605 14 1 -0.000008074 0.000048581 -0.000023761 15 1 0.000006791 -0.000019640 0.000013001 16 1 0.000004808 0.000003318 0.000012079 17 1 0.000045254 0.000031747 0.000020859 18 8 -0.000013299 0.000091439 0.000104912 19 6 -0.000110723 -0.000260541 -0.000019788 20 6 0.000146164 0.000195749 0.000173020 21 6 -0.000013346 0.000045993 -0.000033275 22 6 -0.000109592 0.000041319 -0.000069119 23 6 -0.000025567 -0.000130837 0.000110040 24 6 0.000075676 0.000153654 -0.000108069 25 6 -0.000112613 -0.000192066 -0.000091231 26 1 -0.000004439 0.000032082 -0.000023528 27 1 0.000015953 -0.000064189 0.000021272 28 1 -0.000015122 0.000052429 -0.000015780 29 1 0.000014649 0.000002525 -0.000001683 30 1 -0.000017484 -0.000048880 -0.000027133 31 1 -0.000015455 0.000038375 0.000002218 32 1 -0.000023312 0.000051201 -0.000021430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260541 RMS 0.000078412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426595 RMS 0.000063756 Search for a local minimum. Step number 26 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 17 18 19 20 21 22 23 24 25 26 DE= -3.84D-06 DEPred=-9.38D-07 R= 4.10D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 1.0188D+00 1.4626D-01 Trust test= 4.10D+00 RLast= 4.88D-02 DXMaxT set to 6.06D-01 ITU= 1 1 1 -1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 -1 1 0 1 0 Eigenvalues --- 0.00135 0.00197 0.00307 0.01546 0.02366 Eigenvalues --- 0.02466 0.02518 0.02554 0.02622 0.02642 Eigenvalues --- 0.02688 0.02700 0.02713 0.02747 0.02774 Eigenvalues --- 0.02785 0.02788 0.02794 0.02808 0.02841 Eigenvalues --- 0.02851 0.02872 0.02926 0.02941 0.03009 Eigenvalues --- 0.03043 0.03072 0.03379 0.04060 0.15423 Eigenvalues --- 0.15903 0.15989 0.15993 0.15997 0.15998 Eigenvalues --- 0.15998 0.16003 0.16004 0.16007 0.16051 Eigenvalues --- 0.16085 0.16293 0.16787 0.20949 0.21960 Eigenvalues --- 0.22001 0.22007 0.22188 0.22221 0.23327 Eigenvalues --- 0.23647 0.24103 0.24519 0.24857 0.26606 Eigenvalues --- 0.32034 0.32357 0.32904 0.32957 0.33061 Eigenvalues --- 0.33230 0.33418 0.33596 0.34009 0.34068 Eigenvalues --- 0.34211 0.34451 0.35211 0.43331 0.45312 Eigenvalues --- 0.47037 0.48953 0.49505 0.50120 0.50298 Eigenvalues --- 0.50343 0.51385 0.51611 0.52680 0.54461 Eigenvalues --- 0.55057 0.55774 0.56423 0.56847 0.57520 Eigenvalues --- 0.59458 0.60734 0.80660 1.07994 1.12009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.26825537D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34599 0.34857 -5.62014 3.63426 0.29131 Iteration 1 RMS(Cart)= 0.03195509 RMS(Int)= 0.00021873 Iteration 2 RMS(Cart)= 0.00056150 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80183 0.00001 0.00022 0.00028 0.00050 2.80233 R2 2.56472 0.00016 -0.00033 -0.00015 -0.00048 2.56424 R3 2.05838 -0.00001 0.00000 0.00003 0.00003 2.05841 R4 2.80308 0.00000 -0.00086 0.00005 -0.00081 2.80227 R5 2.34221 0.00006 0.00016 -0.00007 0.00009 2.34230 R6 2.56375 0.00003 0.00042 0.00000 0.00042 2.56417 R7 2.05854 0.00001 -0.00002 -0.00006 -0.00008 2.05846 R8 2.77556 -0.00002 -0.00022 -0.00012 -0.00034 2.77521 R9 2.06388 0.00001 0.00005 0.00001 0.00006 2.06394 R10 2.66267 0.00010 0.00039 -0.00007 0.00032 2.66299 R11 2.65689 0.00002 0.00005 0.00004 0.00009 2.65698 R12 2.63103 -0.00003 -0.00009 -0.00001 -0.00011 2.63092 R13 2.05800 0.00000 0.00002 -0.00001 0.00001 2.05802 R14 2.64049 0.00006 0.00002 0.00004 0.00006 2.64055 R15 2.05507 0.00000 0.00002 -0.00004 -0.00002 2.05506 R16 2.63830 -0.00001 0.00001 0.00001 0.00002 2.63831 R17 2.05507 0.00000 0.00003 -0.00003 0.00000 2.05507 R18 2.63688 0.00002 -0.00005 -0.00003 -0.00008 2.63680 R19 2.05520 0.00000 0.00005 -0.00005 0.00000 2.05520 R20 2.04450 0.00002 -0.00001 0.00000 -0.00001 2.04450 R21 2.77470 0.00003 0.00047 0.00005 0.00052 2.77522 R22 2.06398 0.00000 0.00001 -0.00003 -0.00002 2.06396 R23 2.65725 0.00002 -0.00016 -0.00010 -0.00027 2.65698 R24 2.66276 0.00019 0.00003 0.00001 0.00004 2.66280 R25 2.63641 0.00010 0.00019 0.00000 0.00020 2.63661 R26 2.04433 -0.00005 -0.00020 0.00031 0.00012 2.04444 R27 2.63852 -0.00003 0.00000 -0.00004 -0.00004 2.63849 R28 2.05521 -0.00001 0.00005 -0.00007 -0.00002 2.05519 R29 2.64031 0.00006 0.00000 0.00009 0.00010 2.64040 R30 2.05506 0.00001 0.00002 -0.00001 0.00000 2.05506 R31 2.63104 -0.00006 0.00003 -0.00003 0.00000 2.63104 R32 2.05506 0.00000 0.00003 -0.00003 0.00000 2.05506 R33 2.05798 0.00001 0.00003 0.00000 0.00003 2.05801 A1 2.25651 0.00016 -0.00277 -0.00081 -0.00358 2.25293 A2 2.00081 -0.00004 0.00146 0.00037 0.00183 2.00264 A3 2.02149 -0.00013 0.00126 0.00030 0.00156 2.02305 A4 1.97402 -0.00007 0.00064 -0.00013 0.00051 1.97453 A5 2.15640 0.00008 -0.00201 0.00010 -0.00192 2.15448 A6 2.15276 -0.00001 0.00137 0.00004 0.00141 2.15417 A7 2.25096 -0.00009 0.00191 -0.00022 0.00169 2.25264 A8 2.00314 0.00008 -0.00051 0.00002 -0.00049 2.00265 A9 2.02441 0.00001 -0.00130 0.00014 -0.00116 2.02325 A10 2.30912 0.00007 0.00311 -0.00026 0.00285 2.31197 A11 1.99768 -0.00002 -0.00129 0.00006 -0.00122 1.99646 A12 1.97411 -0.00005 -0.00173 0.00026 -0.00146 1.97264 A13 2.03309 0.00002 -0.00106 0.00031 -0.00074 2.03234 A14 2.17800 0.00000 0.00139 -0.00042 0.00097 2.17896 A15 2.07065 -0.00002 -0.00033 0.00010 -0.00023 2.07042 A16 2.11163 0.00001 0.00036 -0.00015 0.00022 2.11185 A17 2.08169 0.00000 -0.00002 -0.00001 -0.00003 2.08165 A18 2.08961 -0.00001 -0.00029 0.00014 -0.00014 2.08946 A19 2.09280 0.00000 -0.00013 0.00007 -0.00006 2.09274 A20 2.09198 0.00000 0.00006 -0.00004 0.00003 2.09200 A21 2.09825 0.00000 0.00010 -0.00003 0.00006 2.09831 A22 2.08639 0.00000 -0.00012 0.00005 -0.00007 2.08632 A23 2.09771 0.00000 0.00012 -0.00004 0.00008 2.09779 A24 2.09907 0.00000 -0.00001 0.00000 -0.00002 2.09906 A25 2.10924 0.00001 0.00027 -0.00012 0.00015 2.10939 A26 2.09241 0.00000 -0.00005 0.00004 -0.00001 2.09240 A27 2.08146 -0.00001 -0.00020 0.00007 -0.00013 2.08133 A28 2.09469 0.00001 0.00001 0.00003 0.00005 2.09474 A29 2.08522 -0.00002 0.00013 -0.00007 0.00005 2.08528 A30 2.10325 0.00001 -0.00014 0.00004 -0.00010 2.10315 A31 2.31479 0.00043 -0.00167 -0.00096 -0.00261 2.31217 A32 1.99478 -0.00020 0.00113 0.00045 0.00160 1.99638 A33 1.97159 -0.00022 0.00045 0.00052 0.00099 1.97258 A34 2.17928 0.00025 0.00028 -0.00097 -0.00069 2.17860 A35 2.03195 -0.00015 -0.00006 0.00072 0.00066 2.03261 A36 2.07040 -0.00010 -0.00020 0.00025 0.00005 2.07044 A37 2.09468 0.00003 0.00017 -0.00007 0.00009 2.09477 A38 2.08559 0.00000 0.00034 -0.00034 0.00001 2.08559 A39 2.10289 -0.00002 -0.00051 0.00041 -0.00009 2.10280 A40 2.10943 0.00003 -0.00003 -0.00006 -0.00009 2.10934 A41 2.08145 -0.00002 0.00002 -0.00004 -0.00002 2.08143 A42 2.09223 0.00000 0.00003 0.00009 0.00013 2.09236 A43 2.08636 -0.00002 -0.00009 0.00008 -0.00001 2.08635 A44 2.09906 0.00001 -0.00015 0.00006 -0.00009 2.09898 A45 2.09776 0.00001 0.00023 -0.00014 0.00009 2.09785 A46 2.09266 0.00000 0.00001 0.00003 0.00003 2.09269 A47 2.09832 0.00000 0.00003 0.00000 0.00003 2.09835 A48 2.09202 -0.00001 0.00000 -0.00002 -0.00002 2.09200 A49 2.11186 0.00006 0.00017 -0.00020 -0.00003 2.11184 A50 2.08161 -0.00002 -0.00002 0.00008 0.00006 2.08167 A51 2.08944 -0.00004 -0.00011 0.00012 0.00001 2.08945 D1 2.66774 -0.00010 -0.01046 -0.00782 -0.01828 2.64947 D2 -0.47198 -0.00012 -0.01242 -0.00699 -0.01940 -0.49138 D3 -0.36795 -0.00004 -0.00999 -0.00616 -0.01615 -0.38410 D4 2.77552 -0.00005 -0.01195 -0.00532 -0.01727 2.75825 D5 0.03567 0.00007 0.00002 0.00084 0.00086 0.03652 D6 -3.03126 0.00005 0.00042 0.00070 0.00112 -3.03014 D7 3.07032 0.00001 -0.00044 -0.00084 -0.00128 3.06904 D8 0.00339 -0.00001 -0.00004 -0.00098 -0.00102 0.00238 D9 2.60779 0.00000 0.02119 0.00036 0.02155 2.62934 D10 -0.42466 0.00002 0.02000 0.00116 0.02115 -0.40351 D11 -0.53567 0.00002 0.02314 -0.00048 0.02267 -0.51300 D12 2.71507 0.00004 0.02194 0.00032 0.02226 2.73733 D13 0.03282 0.00002 0.00095 0.00199 0.00294 0.03576 D14 -3.02993 0.00000 -0.00078 0.00090 0.00012 -3.02980 D15 3.06416 0.00000 0.00221 0.00117 0.00338 3.06754 D16 0.00141 -0.00002 0.00048 0.00009 0.00057 0.00198 D17 -2.52374 -0.00003 -0.01134 -0.00045 -0.01179 -2.53553 D18 0.67677 -0.00003 -0.01151 -0.00018 -0.01169 0.66508 D19 0.53983 -0.00001 -0.00963 0.00062 -0.00900 0.53082 D20 -2.54285 -0.00001 -0.00979 0.00089 -0.00890 -2.55175 D21 -3.13717 0.00002 0.00165 -0.00007 0.00158 -3.13559 D22 0.02888 0.00000 -0.00101 0.00057 -0.00045 0.02844 D23 -0.05070 0.00002 0.00186 -0.00033 0.00153 -0.04917 D24 3.11535 0.00000 -0.00080 0.00031 -0.00050 3.11485 D25 3.11940 -0.00002 -0.00190 0.00003 -0.00188 3.11752 D26 -0.02838 -0.00003 -0.00212 0.00007 -0.00205 -0.03043 D27 0.03789 -0.00002 -0.00205 0.00029 -0.00176 0.03613 D28 -3.10988 -0.00002 -0.00227 0.00034 -0.00193 -3.11182 D29 0.03482 -0.00001 -0.00152 0.00036 -0.00116 0.03367 D30 -3.12590 0.00001 0.00059 0.00025 0.00083 -3.12507 D31 -3.13134 0.00001 0.00116 -0.00028 0.00088 -3.13045 D32 -0.00888 0.00003 0.00327 -0.00039 0.00287 -0.00601 D33 -0.00563 0.00001 0.00134 -0.00034 0.00100 -0.00463 D34 3.13213 -0.00001 -0.00088 -0.00005 -0.00093 3.13120 D35 -3.12802 -0.00001 -0.00077 -0.00023 -0.00100 -3.12902 D36 0.00974 -0.00004 -0.00299 0.00007 -0.00292 0.00682 D37 -0.00676 -0.00001 -0.00156 0.00030 -0.00125 -0.00801 D38 3.12147 0.00000 0.00013 0.00003 0.00016 3.12162 D39 3.13867 0.00001 0.00067 0.00001 0.00067 3.13934 D40 -0.01629 0.00002 0.00235 -0.00027 0.00208 -0.01420 D41 -0.00981 0.00002 0.00193 -0.00028 0.00165 -0.00816 D42 3.13803 0.00002 0.00215 -0.00032 0.00182 3.13986 D43 -3.13811 0.00001 0.00025 0.00000 0.00024 -3.13787 D44 0.00973 0.00001 0.00047 -0.00005 0.00042 0.01014 D45 0.65058 0.00006 0.00969 0.00431 0.01401 0.66459 D46 -2.55189 0.00004 0.01009 0.00427 0.01436 -2.53753 D47 -2.56492 0.00007 0.00931 0.00446 0.01377 -2.55115 D48 0.51579 0.00006 0.00971 0.00441 0.01412 0.52991 D49 3.11755 -0.00003 -0.00069 -0.00035 -0.00104 3.11650 D50 -0.03189 -0.00003 0.00012 -0.00007 0.00004 -0.03185 D51 0.03807 -0.00002 -0.00110 -0.00032 -0.00142 0.03665 D52 -3.11137 -0.00001 -0.00030 -0.00004 -0.00033 -3.11171 D53 -3.13606 0.00001 0.00032 0.00063 0.00095 -3.13512 D54 0.03059 -0.00001 -0.00168 0.00065 -0.00104 0.02955 D55 -0.05137 0.00001 0.00070 0.00054 0.00125 -0.05013 D56 3.11528 -0.00001 -0.00130 0.00056 -0.00074 3.11454 D57 -0.01004 0.00002 0.00205 -0.00026 0.00179 -0.00825 D58 -3.13826 0.00001 0.00000 0.00033 0.00033 -3.13793 D59 3.13948 0.00002 0.00123 -0.00054 0.00069 3.14017 D60 0.01125 0.00000 -0.00081 0.00005 -0.00077 0.01049 D61 -0.00600 -0.00003 -0.00255 0.00063 -0.00192 -0.00792 D62 3.13818 0.00001 0.00029 0.00031 0.00060 3.13878 D63 3.12214 -0.00001 -0.00049 0.00004 -0.00046 3.12168 D64 -0.01687 0.00002 0.00235 -0.00028 0.00206 -0.01480 D65 -0.00687 0.00002 0.00212 -0.00041 0.00171 -0.00516 D66 -3.12781 -0.00001 -0.00045 -0.00040 -0.00086 -3.12866 D67 3.13214 -0.00001 -0.00072 -0.00009 -0.00081 3.13134 D68 0.01120 -0.00005 -0.00329 -0.00008 -0.00337 0.00783 D69 0.03604 -0.00002 -0.00122 -0.00019 -0.00140 0.03464 D70 -3.13073 0.00001 0.00080 -0.00020 0.00059 -3.13013 D71 -3.12613 0.00002 0.00135 -0.00019 0.00116 -3.12498 D72 -0.00971 0.00004 0.00336 -0.00021 0.00315 -0.00656 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.136734 0.001800 NO RMS Displacement 0.032032 0.001200 NO Predicted change in Energy=-3.036543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479741 0.601677 0.587272 2 6 0 -0.696001 0.061346 1.951218 3 6 0 0.528968 -0.525310 2.546422 4 6 0 0.887897 -0.612776 3.852063 5 6 0 0.213054 -0.216036 5.094606 6 6 0 1.039094 0.255341 6.134454 7 6 0 0.499713 0.650029 7.355754 8 6 0 -0.875857 0.543263 7.576899 9 6 0 -1.699021 0.045254 6.565176 10 6 0 -1.167143 -0.338050 5.333450 11 1 0 -1.810180 -0.724743 4.554040 12 1 0 -2.767861 -0.057746 6.737708 13 1 0 -1.300934 0.841121 8.532535 14 1 0 1.152759 1.025440 8.140121 15 1 0 2.112925 0.330113 5.969117 16 1 0 1.897393 -0.995387 4.017615 17 1 0 1.279034 -0.844616 1.823926 18 8 0 -1.789316 0.095715 2.534157 19 6 0 -1.364476 0.725374 -0.434111 20 6 0 -2.797358 0.423978 -0.546988 21 6 0 -3.745097 0.636629 0.469598 22 6 0 -5.089776 0.341182 0.243271 23 6 0 -5.515809 -0.157270 -0.989405 24 6 0 -4.584345 -0.353633 -2.012195 25 6 0 -3.243385 -0.046244 -1.798186 26 1 0 -2.521708 -0.190361 -2.600961 27 1 0 -4.905750 -0.729943 -2.980555 28 1 0 -6.565924 -0.386746 -1.154446 29 1 0 -5.812806 0.513706 1.037153 30 1 0 -3.421841 1.023853 1.426683 31 1 0 -0.922086 1.056213 -1.376308 32 1 0 0.555508 0.845861 0.352476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482927 0.000000 3 C 2.475047 1.482897 0.000000 4 C 3.742217 2.564447 1.356901 0.000000 5 C 4.632999 3.283933 2.586251 1.468580 0.000000 6 C 5.761773 4.532952 3.707239 2.446589 1.409191 7 C 6.839153 5.566443 4.950955 3.744491 2.438243 8 C 7.001085 5.649149 5.331143 4.280380 2.814967 9 C 6.126303 4.721750 4.630320 3.806065 2.426289 10 C 4.886902 3.438166 3.267933 2.548170 1.406015 11 H 4.389157 2.938369 3.089000 2.790148 2.155104 12 H 6.595316 5.217018 5.352998 4.690370 3.407447 13 H 7.991176 6.654903 6.406967 5.367645 3.902448 14 H 7.738873 6.530690 5.838100 4.597972 3.420448 15 H 5.979959 4.909767 3.867235 2.621383 2.161610 16 H 4.468627 3.480284 2.063484 1.092191 2.145762 17 H 2.591208 2.176633 1.089291 2.078480 3.496967 18 O 2.400281 1.239491 2.400055 3.066970 3.265360 19 C 1.356938 2.564680 3.746053 5.023457 5.825939 20 C 2.586402 3.284545 4.640558 5.831605 6.426491 21 C 3.267663 3.438479 4.891926 5.870836 6.146927 22 C 4.630186 4.722356 6.133971 7.047410 7.208742 23 C 5.331406 5.650274 7.012621 8.040817 8.356944 24 C 4.951528 5.567771 6.852477 8.025093 8.575582 25 C 3.707822 4.534178 5.773714 7.022376 7.712742 26 H 3.868047 4.911099 5.992860 7.310634 8.167089 27 H 5.838850 6.532267 7.754064 8.959060 9.574680 28 H 6.407198 6.655969 8.003319 8.981963 9.221407 29 H 5.352730 5.217455 6.601178 7.354733 7.301126 30 H 3.088495 2.937986 4.388920 5.209114 5.310692 31 H 2.063473 3.480417 4.471531 5.779051 6.691778 32 H 1.089263 2.176629 2.587318 3.805945 4.871622 6 7 8 9 10 6 C 0.000000 7 C 1.392222 0.000000 8 C 2.414660 1.397318 0.000000 9 C 2.779735 2.413544 1.396135 0.000000 10 C 2.420991 2.800789 2.427884 1.395337 0.000000 11 H 3.402446 3.882680 3.408589 2.156368 1.081901 12 H 3.867149 3.399995 2.155257 1.087565 2.147746 13 H 3.401420 2.159551 1.087497 2.159254 3.412109 14 H 2.151435 1.087490 2.159860 3.402038 3.888245 15 H 1.089055 2.151177 3.400473 3.868767 3.407251 16 H 2.604229 3.975434 4.767270 4.528487 3.399249 17 H 4.455124 5.782943 6.298132 5.669227 4.307801 18 O 4.581214 5.366071 5.144312 4.032346 2.900223 19 C 7.010287 8.010173 8.027963 7.040206 5.868097 20 C 7.706391 8.565927 8.348888 7.206432 6.149621 21 C 7.424585 8.089360 7.665180 6.456952 5.590430 22 C 8.501556 9.051253 8.460499 7.179922 6.462069 23 C 9.689497 10.318910 9.767367 8.466439 7.676072 24 C 9.917752 10.705767 10.320273 9.058450 8.101606 25 C 9.019831 9.914141 9.687359 8.505249 7.433449 26 H 9.443804 10.438937 10.336143 9.205998 8.050562 27 H 10.926818 11.745750 11.371936 10.099754 9.124333 28 H 10.553513 11.109528 10.463181 9.135969 8.440498 29 H 8.543873 8.932592 8.194060 6.906643 6.384814 30 H 6.530977 7.118441 6.673691 5.507257 4.711823 31 H 7.803792 8.856377 8.968008 8.043186 6.857469 32 H 5.832139 7.006238 7.371069 6.657441 5.401784 11 12 13 14 15 11 H 0.000000 12 H 2.475974 0.000000 13 H 4.305774 2.486210 0.000000 14 H 4.970123 4.302478 2.491700 0.000000 15 H 4.301851 4.956132 4.299614 2.473592 0.000000 16 H 3.755941 5.481120 5.829799 4.651159 2.368916 17 H 4.124456 6.414186 7.382641 6.588427 4.388390 18 O 2.180255 4.318674 6.064214 6.398986 5.203977 19 C 5.213745 7.349677 8.967618 8.941139 7.297251 20 C 5.321143 7.300666 9.211462 9.561958 8.159614 21 C 4.720160 6.381721 8.427735 9.109176 8.040839 22 C 5.520387 6.908556 9.127824 10.089484 9.201322 23 C 6.692047 8.201792 10.460846 11.367358 10.337125 24 C 7.137868 8.941363 11.108536 11.742475 10.441373 25 C 6.547153 8.549137 10.549139 10.919914 9.442600 26 H 7.210123 9.342854 11.247621 11.417124 9.756893 27 H 8.145717 9.973317 12.166108 12.785004 11.422878 28 H 7.437617 8.764680 11.093483 12.163934 11.250842 29 H 5.470216 6.488033 8.754710 9.961582 9.336765 30 H 3.928791 5.459352 7.417868 8.123867 7.193651 31 H 6.255361 8.395538 9.918416 9.740039 7.980839 32 H 5.071136 7.254825 8.388073 7.812578 5.851341 16 17 18 19 20 16 H 0.000000 17 H 2.284157 0.000000 18 O 4.121040 3.286856 0.000000 19 C 5.780888 3.814674 3.063915 0.000000 20 C 6.700066 4.883394 3.258429 1.468581 0.000000 21 C 6.862186 5.410193 2.894836 2.547925 1.406014 22 C 8.053112 6.668308 4.025102 3.805826 2.426220 23 C 8.984890 7.386282 5.134806 4.280301 2.814881 24 C 8.876001 7.023966 5.355690 3.744618 2.438203 25 C 7.819975 5.848877 4.572052 2.446711 1.409094 26 H 7.998879 5.869694 5.194967 2.621640 2.161528 27 H 9.763586 7.832480 6.387951 4.598146 3.420395 28 H 9.937222 8.403791 6.054299 5.367565 3.902354 29 H 8.402838 7.263487 4.313260 4.690102 3.407415 30 H 6.251761 5.074170 2.180155 2.790053 2.155274 31 H 6.422845 4.324301 4.119027 1.092200 2.145725 32 H 4.315564 2.355072 3.289476 2.078358 3.496960 21 22 23 24 25 21 C 0.000000 22 C 1.395232 0.000000 23 C 2.427835 1.396227 0.000000 24 C 2.800759 2.413578 1.397241 0.000000 25 C 2.420924 2.779713 2.414614 1.392286 0.000000 26 H 3.407187 3.868742 3.400418 2.151226 1.089052 27 H 3.888211 3.402092 2.159815 1.087488 2.151488 28 H 3.412019 2.159283 1.087493 2.159511 3.401413 29 H 2.147708 1.087559 2.155308 3.399988 3.867119 30 H 1.081874 2.156040 3.408406 3.882624 3.402460 31 H 3.398943 4.528128 4.767024 3.975444 2.604193 32 H 4.307285 5.668850 6.298238 5.783471 4.455646 26 27 28 29 30 26 H 0.000000 27 H 2.473641 0.000000 28 H 4.299611 2.491713 0.000000 29 H 4.956098 4.302486 2.486182 0.000000 30 H 4.301915 4.970064 4.305493 2.475620 0.000000 31 H 2.369074 4.651187 5.829602 5.480716 3.755874 32 H 4.389283 6.589203 7.382745 6.413621 4.123701 31 32 31 H 0.000000 32 H 2.283906 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095687 1.911531 -0.564812 2 6 0 -0.000054 1.096611 0.013401 3 6 0 -1.102369 1.915661 0.572902 4 6 0 -2.421641 1.616359 0.678358 5 6 0 -3.197259 0.418206 0.332562 6 6 0 -4.506616 0.633520 -0.141825 7 6 0 -5.327771 -0.435314 -0.490512 8 6 0 -4.869561 -1.745999 -0.333518 9 6 0 -3.586207 -1.971046 0.168028 10 6 0 -2.752366 -0.904327 0.505349 11 1 0 -1.759467 -1.085398 0.895057 12 1 0 -3.230694 -2.989003 0.310055 13 1 0 -5.510609 -2.584558 -0.595291 14 1 0 -6.329730 -0.247337 -0.869162 15 1 0 -4.870702 1.653582 -0.255647 16 1 0 -3.044438 2.441271 1.031237 17 1 0 -0.820608 2.930535 0.850747 18 8 0 0.005137 -0.142779 0.028365 19 6 0 2.413926 1.612140 -0.682668 20 6 0 3.194261 0.417028 -0.336957 21 6 0 2.747834 -0.906830 -0.495001 22 6 0 3.586185 -1.970834 -0.160731 23 6 0 4.875707 -1.741808 0.323138 24 6 0 5.335242 -0.429977 0.465301 25 6 0 4.509444 0.636115 0.118939 26 1 0 4.874549 1.657071 0.220834 27 1 0 6.341893 -0.238989 0.829731 28 1 0 5.520098 -2.578329 0.583201 29 1 0 3.229423 -2.989898 -0.291168 30 1 0 1.750181 -1.091284 -0.870655 31 1 0 3.032078 2.434534 -1.049349 32 1 0 0.810281 2.923812 -0.848230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0473634 0.1727215 0.1522333 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1104.6727827652 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001077 0.000012 0.000574 Ang= -0.14 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) = -726.733683581 A.U. after 12 cycles NFock= 12 Conv=0.90D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1532276652 words. Actual scratch disk usage= 1518899628 words. GetIJB would need an additional 58545418 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177033960D+00 E2= -0.3125339289D+00 alpha-beta T2 = 0.6136411175D+00 E2= -0.1698444893D+01 beta-beta T2 = 0.1177033960D+00 E2= -0.3125339289D+00 ANorm= 0.1359797010D+01 E2 = -0.2323512751D+01 EUMP2 = -0.72905719633139D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.48D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.10D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.61D-06 Max=1.98D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.65D-07 Max=2.11D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.17D-07 Max=5.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.07D-08 Max=9.08D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.37D-08 Max=2.84D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.12D-09 Max=1.98D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.26D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.86D-10 Max=4.27D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.68D-10 Max=7.97D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.12D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.29D-11 Max=5.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000106006 0.000096077 0.000156291 2 6 -0.000028535 0.000025208 -0.000062769 3 6 0.000030026 -0.000152827 -0.000095821 4 6 -0.000049048 0.000051020 0.000053040 5 6 0.000057052 -0.000003719 -0.000056550 6 6 0.000008593 0.000012252 0.000048670 7 6 0.000026623 -0.000012041 -0.000008402 8 6 -0.000025302 0.000008067 0.000002381 9 6 -0.000000511 0.000001786 0.000016392 10 6 -0.000042413 -0.000015125 -0.000004593 11 1 0.000016607 0.000008412 0.000011412 12 1 0.000002707 -0.000000936 -0.000001286 13 1 0.000004221 -0.000004651 0.000001815 14 1 -0.000001044 0.000003685 -0.000001534 15 1 -0.000000887 0.000005250 -0.000001770 16 1 -0.000000291 -0.000008225 -0.000004872 17 1 0.000033938 0.000024189 0.000017902 18 8 0.000057121 -0.000002781 0.000093844 19 6 -0.000148623 -0.000145296 -0.000045506 20 6 0.000114643 0.000098835 0.000057973 21 6 -0.000047431 0.000074782 0.000032195 22 6 -0.000070349 -0.000027160 -0.000078110 23 6 -0.000030048 -0.000010987 0.000101182 24 6 0.000077661 0.000042175 -0.000048327 25 6 -0.000062302 -0.000067702 -0.000082817 26 1 0.000004177 -0.000000650 -0.000003006 27 1 0.000003719 -0.000014178 0.000006431 28 1 -0.000003934 0.000011232 -0.000013524 29 1 0.000004200 0.000002459 -0.000000742 30 1 -0.000025933 -0.000023196 -0.000071732 31 1 0.000008976 0.000001206 -0.000002093 32 1 -0.000019621 0.000022842 -0.000016075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156291 RMS 0.000051695 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 0.000518495 RMS 0.000079012 Search for a local minimum. Step number 27 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 17 18 19 20 21 22 23 24 25 26 27 DE= -6.18D-06 DEPred=-3.04D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 1.0188D+00 2.0355D-01 Trust test= 2.03D+00 RLast= 6.78D-02 DXMaxT set to 6.06D-01 ITU= 1 1 1 1 -1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00122 0.00173 0.00295 0.01582 0.01788 Eigenvalues --- 0.02464 0.02512 0.02555 0.02573 0.02641 Eigenvalues --- 0.02691 0.02696 0.02711 0.02719 0.02759 Eigenvalues --- 0.02776 0.02788 0.02793 0.02802 0.02815 Eigenvalues --- 0.02848 0.02860 0.02918 0.02938 0.03001 Eigenvalues --- 0.03044 0.03069 0.03328 0.04099 0.15425 Eigenvalues --- 0.15873 0.15989 0.15993 0.15998 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16013 0.16049 Eigenvalues --- 0.16055 0.16278 0.16787 0.20967 0.21066 Eigenvalues --- 0.21991 0.22005 0.22036 0.22225 0.23320 Eigenvalues --- 0.23631 0.24209 0.24552 0.24867 0.26483 Eigenvalues --- 0.32034 0.32356 0.32903 0.32957 0.33061 Eigenvalues --- 0.33229 0.33418 0.33596 0.34009 0.34067 Eigenvalues --- 0.34211 0.34455 0.35211 0.43352 0.45343 Eigenvalues --- 0.47258 0.48952 0.49531 0.50137 0.50290 Eigenvalues --- 0.50354 0.51352 0.51741 0.52865 0.54437 Eigenvalues --- 0.55060 0.55575 0.56397 0.56770 0.57528 Eigenvalues --- 0.59162 0.60694 0.83630 1.06427 1.11747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.26655386D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60553 -1.29253 1.06363 -1.10274 0.72611 Iteration 1 RMS(Cart)= 0.02778862 RMS(Int)= 0.00013174 Iteration 2 RMS(Cart)= 0.00025312 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80233 0.00002 0.00004 0.00004 0.00008 2.80240 R2 2.56424 0.00022 0.00003 -0.00004 -0.00001 2.56424 R3 2.05841 -0.00001 0.00006 0.00002 0.00008 2.05849 R4 2.80227 0.00007 -0.00022 0.00019 -0.00002 2.80224 R5 2.34230 -0.00001 0.00012 -0.00006 0.00006 2.34236 R6 2.56417 0.00005 0.00014 0.00005 0.00018 2.56435 R7 2.05846 0.00000 0.00004 0.00001 0.00004 2.05851 R8 2.77521 -0.00001 -0.00021 -0.00006 -0.00027 2.77495 R9 2.06394 0.00000 0.00001 0.00000 0.00001 2.06395 R10 2.66299 0.00004 0.00024 -0.00003 0.00021 2.66320 R11 2.65698 0.00003 0.00012 0.00003 0.00015 2.65713 R12 2.63092 -0.00001 -0.00009 0.00002 -0.00008 2.63084 R13 2.05802 0.00000 0.00001 -0.00001 0.00000 2.05801 R14 2.64055 0.00002 0.00006 -0.00003 0.00003 2.64058 R15 2.05506 0.00000 0.00000 0.00001 0.00000 2.05506 R16 2.63831 0.00000 -0.00003 0.00002 -0.00001 2.63830 R17 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R18 2.63680 0.00002 0.00002 -0.00003 -0.00001 2.63680 R19 2.05520 0.00000 0.00001 0.00000 0.00000 2.05520 R20 2.04450 -0.00002 0.00000 -0.00001 -0.00001 2.04449 R21 2.77522 0.00002 0.00000 -0.00006 -0.00006 2.77515 R22 2.06396 0.00001 -0.00001 0.00001 0.00000 2.06396 R23 2.65698 0.00006 0.00007 0.00001 0.00008 2.65706 R24 2.66280 0.00011 0.00032 -0.00003 0.00028 2.66308 R25 2.63661 0.00007 0.00019 0.00000 0.00019 2.63680 R26 2.04444 -0.00008 -0.00007 0.00011 0.00004 2.04448 R27 2.63849 -0.00005 -0.00008 -0.00009 -0.00017 2.63831 R28 2.05519 0.00000 0.00000 0.00002 0.00001 2.05520 R29 2.64040 0.00004 0.00009 0.00007 0.00016 2.64056 R30 2.05506 0.00000 0.00001 0.00000 0.00000 2.05507 R31 2.63104 -0.00005 -0.00012 -0.00002 -0.00014 2.63090 R32 2.05506 0.00000 0.00000 0.00000 0.00000 2.05505 R33 2.05801 0.00001 0.00001 -0.00001 0.00000 2.05802 A1 2.25293 0.00039 -0.00016 0.00006 -0.00010 2.25283 A2 2.00264 -0.00017 -0.00011 -0.00013 -0.00024 2.00240 A3 2.02305 -0.00022 0.00017 0.00006 0.00023 2.02328 A4 1.97453 -0.00016 -0.00037 -0.00019 -0.00056 1.97397 A5 2.15448 0.00020 -0.00017 0.00004 -0.00013 2.15436 A6 2.15417 -0.00003 0.00054 0.00015 0.00069 2.15486 A7 2.25264 0.00002 0.00096 0.00014 0.00109 2.25374 A8 2.00265 0.00002 -0.00058 -0.00016 -0.00074 2.00191 A9 2.02325 -0.00004 -0.00035 -0.00005 -0.00040 2.02285 A10 2.31197 0.00010 0.00145 -0.00006 0.00139 2.31336 A11 1.99646 -0.00006 -0.00068 -0.00005 -0.00073 1.99573 A12 1.97264 -0.00005 -0.00076 0.00013 -0.00063 1.97201 A13 2.03234 0.00000 -0.00055 0.00021 -0.00034 2.03200 A14 2.17896 0.00002 0.00077 -0.00021 0.00056 2.17952 A15 2.07042 -0.00002 -0.00018 0.00000 -0.00018 2.07024 A16 2.11185 0.00001 0.00016 -0.00003 0.00013 2.11198 A17 2.08165 0.00000 -0.00002 -0.00002 -0.00004 2.08161 A18 2.08946 0.00000 -0.00013 0.00004 -0.00008 2.08938 A19 2.09274 0.00000 -0.00001 0.00002 0.00000 2.09274 A20 2.09200 0.00000 -0.00001 0.00001 0.00000 2.09200 A21 2.09831 0.00000 0.00003 -0.00003 0.00000 2.09831 A22 2.08632 0.00000 -0.00007 0.00002 -0.00006 2.08627 A23 2.09779 0.00000 0.00004 -0.00003 0.00001 2.09780 A24 2.09906 0.00000 0.00003 0.00002 0.00004 2.09910 A25 2.10939 0.00001 0.00014 -0.00003 0.00010 2.10950 A26 2.09240 0.00000 -0.00002 0.00001 -0.00002 2.09238 A27 2.08133 0.00000 -0.00011 0.00003 -0.00008 2.08125 A28 2.09474 0.00000 0.00000 0.00002 0.00002 2.09476 A29 2.08528 -0.00001 -0.00016 -0.00002 -0.00018 2.08510 A30 2.10315 0.00000 0.00016 0.00000 0.00016 2.10331 A31 2.31217 0.00052 0.00056 -0.00030 0.00026 2.31244 A32 1.99638 -0.00027 -0.00024 0.00003 -0.00021 1.99618 A33 1.97258 -0.00025 -0.00041 0.00029 -0.00012 1.97246 A34 2.17860 0.00026 0.00087 -0.00036 0.00052 2.17911 A35 2.03261 -0.00019 -0.00056 0.00024 -0.00032 2.03229 A36 2.07044 -0.00007 -0.00025 0.00014 -0.00012 2.07033 A37 2.09477 0.00001 0.00002 -0.00002 0.00000 2.09477 A38 2.08559 0.00000 -0.00023 -0.00022 -0.00045 2.08514 A39 2.10280 0.00000 0.00021 0.00024 0.00045 2.10325 A40 2.10934 0.00002 0.00014 -0.00006 0.00008 2.10942 A41 2.08143 -0.00001 -0.00016 0.00005 -0.00011 2.08132 A42 2.09236 -0.00001 0.00002 0.00001 0.00003 2.09239 A43 2.08635 -0.00001 -0.00011 0.00006 -0.00005 2.08630 A44 2.09898 0.00001 0.00003 0.00004 0.00008 2.09905 A45 2.09785 0.00000 0.00007 -0.00010 -0.00003 2.09782 A46 2.09269 0.00001 0.00002 0.00005 0.00006 2.09276 A47 2.09835 0.00000 0.00003 -0.00005 -0.00002 2.09834 A48 2.09200 -0.00001 -0.00003 0.00000 -0.00004 2.09196 A49 2.11184 0.00004 0.00021 -0.00015 0.00006 2.11189 A50 2.08167 -0.00002 -0.00003 0.00001 -0.00002 2.08165 A51 2.08945 -0.00002 -0.00016 0.00013 -0.00003 2.08942 D1 2.64947 -0.00009 -0.01965 -0.00318 -0.02283 2.62664 D2 -0.49138 -0.00009 -0.02005 -0.00348 -0.02353 -0.51491 D3 -0.38410 -0.00002 -0.01850 -0.00309 -0.02159 -0.40569 D4 2.75825 -0.00002 -0.01890 -0.00339 -0.02229 2.73595 D5 0.03652 0.00006 -0.00220 0.00060 -0.00161 0.03491 D6 -3.03014 0.00008 -0.00070 0.00034 -0.00036 -3.03050 D7 3.06904 0.00000 -0.00338 0.00050 -0.00289 3.06615 D8 0.00238 0.00001 -0.00188 0.00024 -0.00164 0.00073 D9 2.62934 -0.00003 -0.00124 -0.00106 -0.00230 2.62704 D10 -0.40351 0.00001 -0.00153 -0.00019 -0.00171 -0.40522 D11 -0.51300 -0.00003 -0.00084 -0.00076 -0.00159 -0.51460 D12 2.73733 0.00001 -0.00112 0.00011 -0.00101 2.73632 D13 0.03576 0.00001 -0.00042 0.00005 -0.00037 0.03539 D14 -3.02980 0.00001 -0.00060 -0.00024 -0.00084 -3.03064 D15 3.06754 -0.00003 -0.00014 -0.00083 -0.00098 3.06657 D16 0.00198 -0.00002 -0.00032 -0.00113 -0.00145 0.00053 D17 -2.53553 0.00000 -0.00662 -0.00074 -0.00736 -2.54288 D18 0.66508 0.00001 -0.00729 -0.00077 -0.00806 0.65702 D19 0.53082 0.00000 -0.00644 -0.00045 -0.00689 0.52393 D20 -2.55175 0.00001 -0.00711 -0.00049 -0.00760 -2.55935 D21 -3.13559 0.00001 0.00012 -0.00021 -0.00009 -3.13567 D22 0.02844 0.00001 -0.00063 0.00021 -0.00042 0.02802 D23 -0.04917 0.00000 0.00078 -0.00018 0.00060 -0.04857 D24 3.11485 0.00000 0.00003 0.00024 0.00027 3.11512 D25 3.11752 -0.00001 0.00001 0.00027 0.00028 3.11780 D26 -0.03043 -0.00001 -0.00009 0.00054 0.00044 -0.02998 D27 0.03613 0.00000 -0.00066 0.00023 -0.00043 0.03570 D28 -3.11182 0.00000 -0.00077 0.00050 -0.00027 -3.11209 D29 0.03367 0.00000 -0.00060 0.00017 -0.00043 0.03324 D30 -3.12507 0.00000 0.00015 -0.00023 -0.00008 -3.12515 D31 -3.13045 0.00000 0.00016 -0.00025 -0.00009 -3.13055 D32 -0.00601 0.00000 0.00090 -0.00065 0.00025 -0.00576 D33 -0.00463 0.00000 0.00029 -0.00020 0.00009 -0.00454 D34 3.13120 0.00000 -0.00037 0.00020 -0.00017 3.13103 D35 -3.12902 0.00000 -0.00046 0.00020 -0.00025 -3.12927 D36 0.00682 0.00000 -0.00112 0.00060 -0.00052 0.00629 D37 -0.00801 0.00000 -0.00018 0.00025 0.00007 -0.00794 D38 3.12162 0.00000 -0.00003 0.00005 0.00002 3.12165 D39 3.13934 0.00000 0.00048 -0.00015 0.00034 3.13968 D40 -0.01420 0.00000 0.00063 -0.00034 0.00029 -0.01391 D41 -0.00816 0.00000 0.00037 -0.00027 0.00010 -0.00805 D42 3.13986 0.00000 0.00047 -0.00054 -0.00006 3.13979 D43 -3.13787 0.00000 0.00022 -0.00007 0.00015 -3.13772 D44 0.01014 0.00000 0.00033 -0.00034 -0.00002 0.01013 D45 0.66459 0.00008 -0.00073 -0.00034 -0.00106 0.66353 D46 -2.53753 0.00006 0.00040 0.00010 0.00050 -2.53703 D47 -2.55115 0.00007 -0.00221 -0.00009 -0.00230 -2.55345 D48 0.52991 0.00004 -0.00109 0.00035 -0.00073 0.52918 D49 3.11650 -0.00002 0.00070 0.00040 0.00110 3.11761 D50 -0.03185 -0.00002 0.00066 0.00061 0.00126 -0.03058 D51 0.03665 0.00001 -0.00044 -0.00005 -0.00049 0.03616 D52 -3.11171 0.00001 -0.00048 0.00016 -0.00033 -3.11203 D53 -3.13512 0.00001 -0.00042 -0.00010 -0.00053 -3.13564 D54 0.02955 0.00001 -0.00120 0.00020 -0.00100 0.02855 D55 -0.05013 0.00000 0.00067 0.00029 0.00096 -0.04917 D56 3.11454 0.00000 -0.00011 0.00059 0.00049 3.11502 D57 -0.00825 0.00000 0.00028 -0.00036 -0.00008 -0.00833 D58 -3.13793 0.00000 0.00025 -0.00004 0.00022 -3.13771 D59 3.14017 -0.00001 0.00033 -0.00057 -0.00024 3.13993 D60 0.01049 -0.00001 0.00030 -0.00024 0.00006 0.01055 D61 -0.00792 -0.00001 -0.00035 0.00054 0.00019 -0.00773 D62 3.13878 0.00001 0.00051 0.00013 0.00064 3.13942 D63 3.12168 -0.00001 -0.00032 0.00021 -0.00011 3.12157 D64 -0.01480 0.00000 0.00054 -0.00020 0.00034 -0.01446 D65 -0.00516 0.00001 0.00058 -0.00030 0.00028 -0.00488 D66 -3.12866 0.00000 -0.00042 -0.00009 -0.00051 -3.12918 D67 3.13134 0.00000 -0.00028 0.00011 -0.00017 3.13116 D68 0.00783 -0.00001 -0.00128 0.00032 -0.00096 0.00686 D69 0.03464 0.00000 -0.00074 -0.00012 -0.00086 0.03377 D70 -3.13013 0.00000 0.00004 -0.00042 -0.00038 -3.13051 D71 -3.12498 0.00001 0.00026 -0.00033 -0.00007 -3.12505 D72 -0.00656 0.00001 0.00104 -0.00063 0.00041 -0.00615 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.096597 0.001800 NO RMS Displacement 0.027810 0.001200 NO Predicted change in Energy=-3.400544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492057 0.623936 0.596569 2 6 0 -0.711801 0.081068 1.958993 3 6 0 0.507314 -0.523875 2.547848 4 6 0 0.871620 -0.619937 3.851495 5 6 0 0.210517 -0.217616 5.099452 6 6 0 1.051026 0.229709 6.138483 7 6 0 0.525775 0.627578 7.364852 8 6 0 -0.850742 0.548564 7.591790 9 6 0 -1.688859 0.074801 6.580711 10 6 0 -1.170944 -0.311670 5.344038 11 1 0 -1.825505 -0.679556 4.565124 12 1 0 -2.758854 -0.006629 6.757568 13 1 0 -1.264995 0.848833 8.551415 14 1 0 1.190211 0.984098 8.148468 15 1 0 2.125435 0.282886 5.968625 16 1 0 1.876286 -1.017909 4.010113 17 1 0 1.249685 -0.851191 1.820968 18 8 0 -1.802917 0.128258 2.545215 19 6 0 -1.372047 0.741334 -0.429642 20 6 0 -2.801446 0.427335 -0.551534 21 6 0 -3.757397 0.628374 0.459769 22 6 0 -5.097761 0.319945 0.224709 23 6 0 -5.511449 -0.180046 -1.011441 24 6 0 -4.571876 -0.365086 -2.029028 25 6 0 -3.235324 -0.045325 -1.806248 26 1 0 -2.507436 -0.181013 -2.604877 27 1 0 -4.883642 -0.742949 -2.999930 28 1 0 -6.558299 -0.419108 -1.183476 29 1 0 -5.827194 0.483799 1.014568 30 1 0 -3.443359 1.016975 1.419385 31 1 0 -0.926894 1.076540 -1.368989 32 1 0 0.542862 0.875110 0.367568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482967 0.000000 3 C 2.474611 1.482884 0.000000 4 C 3.741842 2.565188 1.356998 0.000000 5 C 4.634412 3.286695 2.587000 1.468440 0.000000 6 C 5.766223 4.538478 3.708931 2.446303 1.409305 7 C 6.844388 5.572574 4.952749 3.744273 2.438397 8 C 7.004816 5.653871 5.332522 4.280389 2.815146 9 C 6.127303 4.723871 4.630936 3.806223 2.426368 10 C 4.886175 3.438544 3.268067 2.548486 1.406095 11 H 4.384815 2.934417 3.087990 2.790574 2.155059 12 H 6.594990 5.217705 5.353236 4.690602 3.407495 13 H 7.995473 6.659994 6.408450 5.367649 3.902627 14 H 7.745380 6.537791 5.840144 4.597652 3.420587 15 H 5.985530 4.916074 3.869224 2.620951 2.161684 16 H 4.467325 3.480379 2.063098 1.092197 2.145207 17 H 2.590139 2.176140 1.089314 2.078329 3.497106 18 O 2.400265 1.239524 2.400511 3.069090 3.270730 19 C 1.356935 2.564655 3.741416 5.021477 5.830521 20 C 2.586517 3.284702 4.632371 5.828796 6.435956 21 C 3.268207 3.438440 4.886257 5.872808 6.163335 22 C 4.630680 4.722441 6.125836 7.047727 7.227026 23 C 5.331639 5.650512 7.000876 8.036493 8.371698 24 C 4.951448 5.568082 6.838945 8.017302 8.585351 25 C 3.707688 4.534444 5.761467 7.014786 7.719598 26 H 3.867680 4.911405 5.979702 7.300371 8.169779 27 H 5.838595 6.532547 7.738748 8.948753 9.582610 28 H 6.407480 6.656338 7.991035 8.977470 9.237568 29 H 5.353321 5.217412 6.594873 7.358023 7.323402 30 H 3.088963 2.937433 4.388105 5.216674 5.330846 31 H 2.063335 3.480329 4.467649 5.776343 6.693972 32 H 1.089306 2.176537 2.590761 3.805390 4.867775 6 7 8 9 10 6 C 0.000000 7 C 1.392182 0.000000 8 C 2.414641 1.397334 0.000000 9 C 2.779664 2.413513 1.396128 0.000000 10 C 2.421029 2.800845 2.427946 1.395333 0.000000 11 H 3.402448 3.882730 3.408688 2.156459 1.081896 12 H 3.867079 3.399970 2.155239 1.087565 2.147690 13 H 3.401398 2.159570 1.087496 2.159274 3.412166 14 H 2.151399 1.087490 2.159877 3.402018 3.888302 15 H 1.089053 2.151088 3.400424 3.868694 3.407304 16 H 2.601453 3.973132 4.766437 4.529044 3.400550 17 H 4.455193 5.783205 6.298690 5.669890 4.308428 18 O 4.589864 5.375968 5.152787 4.037461 2.902815 19 C 7.019495 8.023017 8.040665 7.049091 5.872362 20 C 7.722495 8.589509 8.374585 7.227105 6.161367 21 C 7.451688 8.125622 7.701996 6.484691 5.606202 22 C 8.531614 9.093978 8.506663 7.216610 6.482774 23 C 9.713670 10.356767 9.811659 8.503994 7.697365 24 C 9.933732 10.733890 10.355758 9.090263 8.119808 25 C 9.031455 9.935177 9.714013 8.529189 7.447093 26 H 9.448687 10.452257 10.356106 9.225537 8.061546 27 H 10.939695 11.771526 11.406876 10.132326 9.142862 28 H 10.579880 11.151393 10.512749 9.178125 8.464253 29 H 8.580732 8.983707 8.247977 6.948024 6.407632 30 H 6.564234 7.159206 6.711159 5.532201 4.725682 31 H 7.809700 8.865201 8.976642 8.048714 6.859403 32 H 5.829084 7.001682 7.364655 6.650129 5.395445 11 12 13 14 15 11 H 0.000000 12 H 2.476042 0.000000 13 H 4.305887 2.486225 0.000000 14 H 4.970175 4.302470 2.491727 0.000000 15 H 4.301865 4.956060 4.299549 2.473471 0.000000 16 H 3.758427 5.482309 5.828876 4.648086 2.364299 17 H 4.125124 6.414959 7.383266 6.588557 4.388180 18 O 2.175570 4.321565 6.073140 6.409970 5.213022 19 C 5.212700 7.357898 8.982339 8.955896 7.306187 20 C 5.325210 7.322098 9.241322 9.588188 8.173585 21 C 4.721951 6.408010 8.469676 9.149943 8.066881 22 C 5.526831 6.946610 9.181713 10.137339 9.228679 23 C 6.703266 8.244050 10.513761 11.409268 10.356526 24 C 7.150124 8.978853 11.151449 11.772992 10.451616 25 C 6.556235 8.577148 10.581253 10.942643 9.449556 26 H 7.219591 9.367444 11.272404 11.430857 9.756210 27 H 8.160040 10.013274 12.209093 12.812539 11.428669 28 H 7.450743 8.812838 11.153244 12.210388 11.271761 29 H 5.474793 6.529723 8.817651 10.019321 9.371625 30 H 3.923180 5.478367 7.459182 8.170166 7.228135 31 H 6.253404 8.400610 9.928775 9.750521 7.986687 32 H 5.064151 7.246440 8.381193 7.808542 5.850393 16 17 18 19 20 16 H 0.000000 17 H 2.283152 0.000000 18 O 4.122640 3.286676 0.000000 19 C 5.775641 3.804584 3.067782 0.000000 20 C 6.691677 4.865702 3.267471 1.468548 0.000000 21 C 6.859561 5.395632 2.901584 2.548275 1.406056 22 C 8.047140 6.649036 4.034537 3.806138 2.426345 23 C 8.971992 7.361108 5.147627 4.280430 2.815057 24 C 8.858679 6.996380 5.369750 3.744476 2.438307 25 C 7.804136 5.824210 4.584447 2.446564 1.409243 26 H 7.979693 5.844074 5.207249 2.621350 2.161653 27 H 9.742327 7.801953 6.403007 4.597909 3.420489 28 H 9.923415 8.377231 6.067652 5.367691 3.902533 29 H 8.400716 7.246703 4.320196 4.690459 3.407495 30 H 6.257096 5.067147 2.179073 2.790200 2.155053 31 H 6.417108 4.316186 4.121607 1.092198 2.145610 32 H 4.316211 2.364759 3.286733 2.078538 3.497091 21 22 23 24 25 21 C 0.000000 22 C 1.395334 0.000000 23 C 2.427900 1.396136 0.000000 24 C 2.800794 2.413535 1.397326 0.000000 25 C 2.421005 2.779727 2.414666 1.392210 0.000000 26 H 3.407281 3.868760 3.400461 2.151139 1.089055 27 H 3.888248 3.402042 2.159882 1.087488 2.151396 28 H 3.412115 2.159249 1.087494 2.159573 3.401430 29 H 2.147735 1.087566 2.155250 3.399986 3.867140 30 H 1.081894 2.156420 3.408632 3.882679 3.402422 31 H 3.399552 4.528625 4.767074 3.974900 2.603579 32 H 4.308319 5.669678 6.298389 5.782932 4.455039 26 27 28 29 30 26 H 0.000000 27 H 2.473499 0.000000 28 H 4.299601 2.491758 0.000000 29 H 4.956123 4.302488 2.486193 0.000000 30 H 4.301839 4.970120 4.305818 2.476050 0.000000 31 H 2.367904 4.650415 5.829589 5.481390 3.756484 32 H 4.388068 6.588255 7.382902 6.414776 4.125095 31 32 31 H 0.000000 32 H 2.283941 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093812 1.897310 -0.581681 2 6 0 0.001097 1.079546 -0.001657 3 6 0 -1.092046 1.896583 0.578373 4 6 0 -2.412126 1.603655 0.692504 5 6 0 -3.199788 0.415790 0.339119 6 6 0 -4.515371 0.646572 -0.110459 7 6 0 -5.348385 -0.411352 -0.464090 8 6 0 -4.895434 -1.727148 -0.337378 9 6 0 -3.605460 -1.968055 0.139176 10 6 0 -2.759956 -0.912142 0.481411 11 1 0 -1.761957 -1.105447 0.851721 12 1 0 -3.253668 -2.990306 0.257677 13 1 0 -5.545665 -2.557405 -0.602938 14 1 0 -6.355145 -0.211150 -0.823241 15 1 0 -4.875272 1.670468 -0.200708 16 1 0 -3.025868 2.427798 1.062646 17 1 0 -0.802122 2.906431 0.866051 18 8 0 0.001766 -0.159977 -0.001788 19 6 0 2.413882 1.604273 -0.694898 20 6 0 3.200279 0.416003 -0.339609 21 6 0 2.761784 -0.911655 -0.488068 22 6 0 3.605606 -1.968208 -0.143657 23 6 0 4.892753 -1.728060 0.340881 24 6 0 5.344459 -0.412447 0.473718 25 6 0 4.513199 0.646134 0.117824 26 1 0 4.872168 1.669928 0.212843 27 1 0 6.349104 -0.212817 0.839048 28 1 0 5.541613 -2.558786 0.608308 29 1 0 3.254944 -2.990279 -0.266972 30 1 0 1.765945 -1.104351 -0.864452 31 1 0 3.028308 2.427993 -1.064845 32 1 0 0.803675 2.906935 -0.869893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0570882 0.1717741 0.1517093 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1104.1711125112 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000423 -0.000140 0.000193 Ang= -0.06 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) = -726.733671796 A.U. after 13 cycles NFock= 13 Conv=0.39D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1532172948 words. Actual scratch disk usage= 1518710420 words. GetIJB would need an additional 58545080 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177018476D+00 E2= -0.3125303952D+00 alpha-beta T2 = 0.6136591166D+00 E2= -0.1698466797D+01 beta-beta T2 = 0.1177018476D+00 E2= -0.3125303952D+00 ANorm= 0.1359802490D+01 E2 = -0.2323527588D+01 EUMP2 = -0.72905719938389D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.48D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.68D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.10D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.61D-06 Max=1.98D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.52D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.10D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.17D-07 Max=5.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.05D-08 Max=8.99D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-08 Max=2.87D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.05D-09 Max=1.97D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.25D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.86D-10 Max=4.25D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.68D-10 Max=7.84D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.09D-11 Max=2.04D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.27D-11 Max=5.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000001935 0.000039494 0.000004659 2 6 -0.000049610 0.000024081 0.000021853 3 6 0.000025774 -0.000040141 -0.000014275 4 6 -0.000008409 0.000006690 0.000018328 5 6 0.000024726 0.000004214 0.000001110 6 6 -0.000001666 -0.000007974 -0.000004399 7 6 -0.000000319 0.000006258 0.000000072 8 6 -0.000000014 -0.000000511 0.000005484 9 6 -0.000005296 -0.000002793 0.000001406 10 6 -0.000015880 -0.000004318 -0.000006585 11 1 0.000006619 -0.000003634 0.000013223 12 1 0.000001279 0.000002875 -0.000001125 13 1 0.000001889 0.000001946 -0.000000693 14 1 -0.000000360 -0.000004445 0.000000101 15 1 0.000000381 0.000005650 -0.000001779 16 1 -0.000000020 -0.000001279 -0.000003701 17 1 0.000004360 0.000004957 0.000003977 18 8 0.000022533 -0.000008352 -0.000011684 19 6 -0.000017135 -0.000037884 -0.000014419 20 6 0.000017614 0.000020087 -0.000009859 21 6 0.000012615 -0.000008098 0.000019696 22 6 -0.000016125 0.000012875 -0.000011167 23 6 -0.000003719 -0.000011053 0.000019705 24 6 0.000012803 0.000011382 -0.000010170 25 6 -0.000006482 -0.000005672 -0.000005280 26 1 0.000001559 -0.000000976 0.000001621 27 1 -0.000003095 -0.000001753 0.000001462 28 1 0.000000069 0.000004503 -0.000006934 29 1 0.000004635 -0.000007232 0.000000594 30 1 -0.000007436 0.000005582 -0.000010537 31 1 0.000000909 -0.000004109 -0.000000645 32 1 -0.000000267 -0.000000373 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049610 RMS 0.000012739 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 0.000053914 RMS 0.000012330 Search for a local minimum. Step number 28 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 18 19 20 21 22 23 24 25 26 27 28 DE= -3.05D-06 DEPred=-3.40D-06 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 1.0188D+00 1.4440D-01 Trust test= 8.98D-01 RLast= 4.81D-02 DXMaxT set to 6.06D-01 ITU= 1 1 1 1 1 -1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00143 0.00178 0.00286 0.01439 0.01624 Eigenvalues --- 0.02463 0.02512 0.02559 0.02585 0.02642 Eigenvalues --- 0.02680 0.02693 0.02711 0.02717 0.02758 Eigenvalues --- 0.02777 0.02788 0.02793 0.02802 0.02815 Eigenvalues --- 0.02847 0.02861 0.02918 0.02939 0.03003 Eigenvalues --- 0.03053 0.03069 0.03339 0.04155 0.15431 Eigenvalues --- 0.15907 0.15985 0.15993 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16015 0.16052 Eigenvalues --- 0.16057 0.16274 0.16793 0.20857 0.21082 Eigenvalues --- 0.21992 0.22006 0.22035 0.22231 0.23317 Eigenvalues --- 0.23625 0.24309 0.24633 0.25001 0.26398 Eigenvalues --- 0.32034 0.32355 0.32903 0.32957 0.33061 Eigenvalues --- 0.33229 0.33418 0.33596 0.34009 0.34067 Eigenvalues --- 0.34211 0.34458 0.35212 0.43289 0.45379 Eigenvalues --- 0.47222 0.48957 0.49613 0.50146 0.50284 Eigenvalues --- 0.50436 0.51311 0.51921 0.52899 0.54412 Eigenvalues --- 0.55057 0.55299 0.56366 0.56747 0.57541 Eigenvalues --- 0.59013 0.60699 0.86799 1.05759 1.11305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.62286469D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11744 -0.16980 -0.04312 0.07388 0.02161 Iteration 1 RMS(Cart)= 0.00458794 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80240 0.00002 -0.00004 0.00005 0.00001 2.80241 R2 2.56424 0.00002 0.00006 -0.00002 0.00004 2.56428 R3 2.05849 0.00000 0.00001 0.00001 0.00001 2.05850 R4 2.80224 0.00004 0.00009 0.00006 0.00015 2.80239 R5 2.34236 -0.00003 0.00000 -0.00002 -0.00002 2.34234 R6 2.56435 0.00002 -0.00003 0.00001 -0.00002 2.56434 R7 2.05851 0.00000 0.00001 0.00000 0.00001 2.05852 R8 2.77495 0.00000 0.00000 0.00000 0.00000 2.77495 R9 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R10 2.66320 0.00000 0.00000 -0.00001 -0.00001 2.66319 R11 2.65713 0.00001 0.00001 0.00001 0.00002 2.65716 R12 2.63084 0.00000 0.00000 0.00000 0.00000 2.63084 R13 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R14 2.64058 0.00000 0.00001 0.00000 0.00001 2.64059 R15 2.05506 0.00000 0.00000 0.00000 0.00000 2.05505 R16 2.63830 0.00000 -0.00001 0.00001 0.00000 2.63830 R17 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R18 2.63680 0.00000 0.00001 0.00001 0.00002 2.63682 R19 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R20 2.04449 -0.00001 0.00001 -0.00001 -0.00001 2.04448 R21 2.77515 -0.00002 -0.00007 -0.00003 -0.00010 2.77505 R22 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R23 2.65706 0.00001 0.00004 0.00000 0.00004 2.65710 R24 2.66308 0.00000 0.00006 0.00000 0.00005 2.66313 R25 2.63680 0.00001 0.00001 0.00001 0.00002 2.63682 R26 2.04448 -0.00001 0.00000 -0.00001 -0.00001 2.04448 R27 2.63831 0.00000 -0.00002 0.00000 -0.00002 2.63830 R28 2.05520 0.00000 0.00000 -0.00001 -0.00001 2.05519 R29 2.64056 0.00001 0.00002 0.00001 0.00002 2.64059 R30 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R31 2.63090 -0.00001 -0.00003 0.00000 -0.00003 2.63086 R32 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R33 2.05802 0.00000 0.00000 0.00000 0.00000 2.05801 A1 2.25283 0.00005 0.00035 -0.00002 0.00033 2.25316 A2 2.00240 -0.00003 -0.00021 -0.00003 -0.00023 2.00217 A3 2.02328 -0.00003 -0.00015 0.00002 -0.00013 2.02315 A4 1.97397 -0.00004 -0.00013 -0.00006 -0.00019 1.97378 A5 2.15436 0.00003 0.00020 0.00001 0.00021 2.15456 A6 2.15486 0.00002 -0.00007 0.00005 -0.00002 2.15484 A7 2.25374 0.00003 -0.00010 0.00000 -0.00010 2.25364 A8 2.00191 -0.00001 -0.00001 0.00000 -0.00002 2.00189 A9 2.02285 -0.00002 0.00010 -0.00001 0.00008 2.02294 A10 2.31336 0.00004 -0.00014 0.00001 -0.00013 2.31323 A11 1.99573 -0.00003 0.00005 -0.00002 0.00003 1.99577 A12 1.97201 -0.00002 0.00008 0.00000 0.00008 1.97209 A13 2.03200 -0.00001 0.00006 0.00000 0.00006 2.03205 A14 2.17952 0.00002 -0.00006 0.00000 -0.00006 2.17947 A15 2.07024 0.00000 0.00000 0.00001 0.00001 2.07025 A16 2.11198 0.00000 -0.00001 0.00000 -0.00001 2.11197 A17 2.08161 0.00000 0.00000 0.00001 0.00001 2.08162 A18 2.08938 0.00000 0.00001 0.00000 0.00000 2.08938 A19 2.09274 0.00000 0.00001 0.00001 0.00001 2.09276 A20 2.09200 0.00000 0.00000 0.00000 -0.00001 2.09200 A21 2.09831 0.00000 -0.00001 0.00000 -0.00001 2.09831 A22 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A23 2.09780 0.00000 -0.00001 -0.00001 -0.00001 2.09779 A24 2.09910 0.00000 0.00001 0.00001 0.00001 2.09911 A25 2.10950 0.00000 -0.00001 0.00000 -0.00001 2.10949 A26 2.09238 0.00000 0.00000 0.00000 0.00000 2.09239 A27 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A28 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A29 2.08510 0.00000 -0.00004 0.00001 -0.00003 2.08507 A30 2.10331 0.00000 0.00004 -0.00001 0.00003 2.10335 A31 2.31244 0.00005 0.00037 -0.00004 0.00033 2.31276 A32 1.99618 -0.00002 -0.00022 0.00005 -0.00017 1.99601 A33 1.97246 -0.00002 -0.00015 0.00002 -0.00014 1.97232 A34 2.17911 0.00001 0.00016 -0.00004 0.00012 2.17923 A35 2.03229 -0.00001 -0.00011 0.00002 -0.00009 2.03220 A36 2.07033 0.00000 -0.00004 0.00001 -0.00002 2.07031 A37 2.09477 0.00000 0.00000 -0.00001 -0.00001 2.09476 A38 2.08514 0.00001 -0.00007 0.00004 -0.00003 2.08512 A39 2.10325 0.00000 0.00007 -0.00004 0.00004 2.10329 A40 2.10942 0.00000 0.00002 0.00000 0.00002 2.10944 A41 2.08132 0.00000 -0.00002 0.00000 -0.00003 2.08129 A42 2.09239 0.00000 0.00000 0.00001 0.00001 2.09239 A43 2.08630 0.00000 -0.00001 0.00001 0.00000 2.08629 A44 2.09905 0.00001 0.00002 0.00002 0.00004 2.09909 A45 2.09782 -0.00001 -0.00001 -0.00003 -0.00003 2.09779 A46 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A47 2.09834 0.00000 0.00000 -0.00002 -0.00002 2.09831 A48 2.09196 0.00000 0.00000 0.00003 0.00002 2.09199 A49 2.11189 0.00000 0.00002 0.00000 0.00002 2.11192 A50 2.08165 0.00000 -0.00001 -0.00001 -0.00002 2.08163 A51 2.08942 0.00000 -0.00001 0.00001 0.00000 2.08942 D1 2.62664 -0.00002 -0.00129 -0.00040 -0.00169 2.62495 D2 -0.51491 -0.00001 -0.00122 -0.00024 -0.00147 -0.51638 D3 -0.40569 0.00000 -0.00120 -0.00009 -0.00130 -0.40698 D4 2.73595 0.00000 -0.00114 0.00006 -0.00108 2.73488 D5 0.03491 0.00002 -0.00012 0.00057 0.00045 0.03537 D6 -3.03050 0.00001 -0.00012 0.00025 0.00013 -3.03037 D7 3.06615 0.00000 -0.00021 0.00026 0.00005 3.06620 D8 0.00073 0.00000 -0.00021 -0.00006 -0.00027 0.00046 D9 2.62704 -0.00001 -0.00281 -0.00023 -0.00305 2.62400 D10 -0.40522 0.00000 -0.00260 -0.00003 -0.00263 -0.40786 D11 -0.51460 -0.00001 -0.00288 -0.00038 -0.00326 -0.51786 D12 2.73632 0.00000 -0.00267 -0.00018 -0.00285 2.73347 D13 0.03539 0.00001 -0.00020 0.00000 -0.00021 0.03518 D14 -3.03064 0.00001 -0.00004 0.00008 0.00004 -3.03060 D15 3.06657 -0.00001 -0.00042 -0.00020 -0.00063 3.06594 D16 0.00053 0.00000 -0.00026 -0.00013 -0.00038 0.00015 D17 -2.54288 0.00001 0.00029 0.00030 0.00058 -2.54230 D18 0.65702 0.00001 0.00022 0.00021 0.00043 0.65745 D19 0.52393 0.00001 0.00012 0.00022 0.00034 0.52427 D20 -2.55935 0.00001 0.00005 0.00013 0.00019 -2.55916 D21 -3.13567 0.00000 -0.00011 -0.00001 -0.00012 -3.13579 D22 0.02802 0.00000 0.00002 -0.00001 0.00001 0.02803 D23 -0.04857 0.00000 -0.00005 0.00007 0.00002 -0.04855 D24 3.11512 0.00000 0.00008 0.00007 0.00015 3.11527 D25 3.11780 0.00000 0.00017 0.00003 0.00020 3.11800 D26 -0.02998 0.00000 0.00019 0.00009 0.00029 -0.02970 D27 0.03570 0.00000 0.00010 -0.00005 0.00005 0.03574 D28 -3.11209 0.00000 0.00012 0.00001 0.00013 -3.11196 D29 0.03324 0.00000 0.00005 -0.00008 -0.00003 0.03321 D30 -3.12515 0.00000 -0.00006 -0.00001 -0.00007 -3.12522 D31 -3.13055 0.00000 -0.00009 -0.00008 -0.00017 -3.13072 D32 -0.00576 0.00000 -0.00020 -0.00001 -0.00021 -0.00596 D33 -0.00454 0.00000 -0.00009 0.00007 -0.00002 -0.00456 D34 3.13103 0.00000 0.00004 0.00001 0.00004 3.13107 D35 -3.12927 0.00000 0.00003 -0.00001 0.00002 -3.12925 D36 0.00629 0.00000 0.00015 -0.00007 0.00008 0.00638 D37 -0.00794 0.00000 0.00013 -0.00005 0.00009 -0.00786 D38 3.12165 0.00000 -0.00002 0.00005 0.00003 3.12168 D39 3.13968 0.00000 0.00001 0.00001 0.00002 3.13971 D40 -0.01391 0.00000 -0.00014 0.00011 -0.00003 -0.01394 D41 -0.00805 0.00000 -0.00014 0.00004 -0.00010 -0.00815 D42 3.13979 0.00000 -0.00016 -0.00002 -0.00018 3.13961 D43 -3.13772 0.00000 0.00001 -0.00006 -0.00005 -3.13777 D44 0.01013 0.00000 -0.00001 -0.00012 -0.00013 0.01000 D45 0.66353 0.00000 -0.00176 -0.00036 -0.00212 0.66141 D46 -2.53703 0.00000 -0.00160 -0.00031 -0.00191 -2.53894 D47 -2.55345 0.00000 -0.00176 -0.00004 -0.00180 -2.55525 D48 0.52918 0.00000 -0.00161 0.00001 -0.00159 0.52759 D49 3.11761 0.00000 0.00018 -0.00010 0.00008 3.11769 D50 -0.03058 0.00000 0.00006 0.00012 0.00018 -0.03040 D51 0.03616 0.00000 0.00002 -0.00016 -0.00013 0.03603 D52 -3.11203 0.00000 -0.00009 0.00007 -0.00003 -3.11206 D53 -3.13564 0.00000 -0.00010 0.00011 0.00001 -3.13563 D54 0.02855 0.00000 -0.00002 -0.00005 -0.00007 0.02847 D55 -0.04917 0.00000 0.00006 0.00016 0.00022 -0.04895 D56 3.11502 0.00000 0.00013 -0.00001 0.00013 3.11515 D57 -0.00833 0.00000 -0.00016 0.00017 0.00001 -0.00832 D58 -3.13771 0.00000 0.00003 -0.00005 -0.00001 -3.13773 D59 3.13993 0.00000 -0.00004 -0.00005 -0.00009 3.13984 D60 0.01055 -0.00001 0.00015 -0.00027 -0.00012 0.01043 D61 -0.00773 0.00000 0.00020 -0.00018 0.00002 -0.00771 D62 3.13942 0.00000 0.00006 0.00007 0.00013 3.13954 D63 3.12157 0.00000 0.00002 0.00003 0.00005 3.12162 D64 -0.01446 0.00000 -0.00013 0.00028 0.00015 -0.01431 D65 -0.00488 0.00000 -0.00012 0.00018 0.00006 -0.00481 D66 -3.12918 0.00000 -0.00003 0.00000 -0.00003 -3.12921 D67 3.13116 0.00000 0.00002 -0.00006 -0.00004 3.13112 D68 0.00686 0.00000 0.00011 -0.00025 -0.00014 0.00673 D69 0.03377 0.00000 -0.00001 -0.00018 -0.00018 0.03359 D70 -3.13051 0.00000 -0.00009 -0.00001 -0.00010 -3.13061 D71 -3.12505 0.00000 -0.00009 0.00000 -0.00009 -3.12513 D72 -0.00615 0.00000 -0.00017 0.00017 0.00000 -0.00615 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.015786 0.001800 NO RMS Displacement 0.004590 0.001200 NO Predicted change in Energy=-1.022652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494445 0.624412 0.599666 2 6 0 -0.714612 0.079173 1.961080 3 6 0 0.504440 -0.527076 2.548916 4 6 0 0.870058 -0.622691 3.852220 5 6 0 0.210839 -0.218296 5.100503 6 6 0 1.052966 0.229290 6.138099 7 6 0 0.529471 0.629184 7.364562 8 6 0 -0.846897 0.552029 7.593064 9 6 0 -1.686648 0.078090 6.583423 10 6 0 -1.170480 -0.310485 5.346668 11 1 0 -1.826245 -0.678658 4.568906 12 1 0 -2.756548 -0.001865 6.761503 13 1 0 -1.259764 0.853927 8.552773 14 1 0 1.195155 0.985805 8.147069 15 1 0 2.127242 0.281177 5.966989 16 1 0 1.874365 -1.021879 4.010047 17 1 0 1.245660 -0.855531 1.821365 18 8 0 -1.805784 0.125264 2.547260 19 6 0 -1.373431 0.742408 -0.427365 20 6 0 -2.802366 0.427503 -0.551683 21 6 0 -3.759589 0.624085 0.459320 22 6 0 -5.099394 0.315064 0.221794 23 6 0 -5.511285 -0.181129 -1.016474 24 6 0 -4.570454 -0.361750 -2.033709 25 6 0 -3.234464 -0.041467 -1.808425 26 1 0 -2.505591 -0.173780 -2.606721 27 1 0 -4.880842 -0.736651 -3.006201 28 1 0 -6.557719 -0.420587 -1.190484 29 1 0 -5.829799 0.475446 1.011461 30 1 0 -3.446942 1.009812 1.420544 31 1 0 -0.927433 1.079551 -1.365617 32 1 0 0.540467 0.876858 0.372008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482972 0.000000 3 C 2.474525 1.482962 0.000000 4 C 3.741155 2.565191 1.356989 0.000000 5 C 4.633047 3.286476 2.586918 1.468441 0.000000 6 C 5.764100 4.538101 3.708802 2.446339 1.409297 7 C 6.841947 5.572062 4.952576 3.744294 2.438383 8 C 7.002648 5.653347 5.332355 4.280399 2.815149 9 C 6.125778 4.723443 4.630803 3.806220 2.426386 10 C 4.885190 3.438293 3.267979 2.548459 1.406107 11 H 4.384809 2.934416 3.087949 2.790488 2.155049 12 H 6.593752 5.217292 5.353110 4.690590 3.407514 13 H 7.993141 6.659419 6.408267 5.367658 3.902628 14 H 7.742651 6.537251 5.839967 4.597681 3.420570 15 H 5.983244 4.915714 3.869106 2.621018 2.161682 16 H 4.466793 3.480428 2.063111 1.092196 2.145265 17 H 2.590511 2.176202 1.089321 2.078380 3.497095 18 O 2.400392 1.239512 2.400560 3.069608 3.271674 19 C 1.356957 2.564877 3.741155 5.021115 5.830111 20 C 2.586673 3.285427 4.632484 5.829578 6.437676 21 C 3.268158 3.438619 4.886054 5.873658 6.165589 22 C 4.630771 4.723037 6.125982 7.049379 7.230826 23 C 5.331931 5.651695 7.001474 8.038700 8.376246 24 C 4.951871 5.569584 6.839761 8.019440 8.589431 25 C 3.708099 4.535788 5.762086 7.016254 7.722349 26 H 3.868169 4.912881 5.980443 7.301674 8.172043 27 H 5.839113 6.534288 7.739800 8.951188 9.587103 28 H 6.407803 6.657628 7.991780 8.980066 9.242879 29 H 5.353295 5.217658 6.594801 7.359613 7.327404 30 H 3.088626 2.936647 4.387331 5.216762 5.331952 31 H 2.063242 3.480368 4.467111 5.775329 6.692592 32 H 1.089313 2.176390 2.590610 3.803834 4.864842 6 7 8 9 10 6 C 0.000000 7 C 1.392183 0.000000 8 C 2.414655 1.397338 0.000000 9 C 2.779687 2.413517 1.396128 0.000000 10 C 2.421040 2.800840 2.427948 1.395343 0.000000 11 H 3.402439 3.882723 3.408701 2.156486 1.081893 12 H 3.867101 3.399975 2.155240 1.087563 2.147701 13 H 3.401403 2.159564 1.087495 2.159281 3.412175 14 H 2.151393 1.087488 2.159875 3.402017 3.888295 15 H 1.089054 2.151091 3.400438 3.868719 3.407320 16 H 2.601678 3.973351 4.766598 4.529129 3.400546 17 H 4.455128 5.783108 6.298613 5.669857 4.308430 18 O 4.591013 5.377151 5.153807 4.038196 2.903476 19 C 7.018264 8.021720 8.039948 7.049154 5.872753 20 C 7.723734 8.591202 8.377128 7.230260 6.164270 21 C 7.454199 8.128864 7.705794 6.488438 5.609196 22 C 8.535899 9.099556 8.513254 7.223110 6.487836 23 C 9.718321 10.362871 9.819276 8.511961 7.703823 24 C 9.937336 10.738654 10.362173 9.097514 8.126033 25 C 9.033417 9.937840 9.718061 8.534234 7.451695 26 H 9.449745 10.453843 10.359231 9.229998 8.065830 27 H 10.943553 11.776659 11.413931 10.140392 9.149799 28 H 10.585509 11.158812 10.521890 9.187472 8.471648 29 H 8.585772 8.990319 8.255463 6.954880 6.412563 30 H 6.566104 7.161570 6.713405 5.533720 4.726512 31 H 7.807092 8.862360 8.974560 8.047768 6.859012 32 H 5.824930 6.996948 7.360295 6.646785 5.392992 11 12 13 14 15 11 H 0.000000 12 H 2.476085 0.000000 13 H 4.305916 2.486241 0.000000 14 H 4.970165 4.302470 2.491709 0.000000 15 H 4.301857 4.956084 4.299550 2.473466 0.000000 16 H 3.758276 5.482362 5.829046 4.648341 2.364640 17 H 4.125150 6.414935 7.383174 6.588445 4.388108 18 O 2.175721 4.322032 6.074148 6.411242 5.214168 19 C 5.214135 7.358450 8.981550 8.954206 7.304465 20 C 5.328869 7.325924 9.244057 9.589586 8.174077 21 C 4.724792 6.412131 8.473838 9.153240 8.068877 22 C 5.531580 6.953932 9.189034 10.143038 9.232154 23 C 6.709957 8.253341 10.522227 11.415279 10.359998 24 C 7.157209 8.987521 11.158501 11.777368 10.453882 25 C 6.561970 8.583335 10.585632 10.944801 9.450346 26 H 7.225375 9.373162 11.275752 11.431717 9.755953 27 H 8.167997 10.023002 12.216874 12.817176 11.430981 28 H 7.458151 8.823736 11.163502 12.217810 11.276100 29 H 5.478669 6.537253 8.826089 10.026332 9.376006 30 H 3.922981 5.479597 7.461685 8.172868 7.229979 31 H 6.254417 8.400310 9.926521 9.747070 7.983455 32 H 5.063093 7.243488 8.376531 7.803336 5.846067 16 17 18 19 20 16 H 0.000000 17 H 2.283259 0.000000 18 O 4.123006 3.286365 0.000000 19 C 5.775077 3.803923 3.068582 0.000000 20 C 6.691929 4.864571 3.269247 1.468494 0.000000 21 C 6.859905 5.394158 2.902700 2.548325 1.406075 22 C 8.048080 6.647453 4.036296 3.806157 2.426365 23 C 8.973327 7.359650 5.150225 4.280398 2.815086 24 C 8.859935 6.995183 5.372696 3.744390 2.438330 25 C 7.804867 5.823193 4.587038 2.446473 1.409270 26 H 7.980282 5.843339 5.209864 2.621217 2.161665 27 H 9.743813 7.800868 6.406232 4.597818 3.420522 28 H 9.925075 8.375746 6.070384 5.367657 3.902563 29 H 8.401645 7.244968 4.321343 4.690491 3.407502 30 H 6.256964 5.065637 2.178374 2.790291 2.155050 31 H 6.415906 4.315522 4.122230 1.092198 2.145467 32 H 4.315068 2.366242 3.286566 2.078481 3.497093 21 22 23 24 25 21 C 0.000000 22 C 1.395346 0.000000 23 C 2.427916 1.396127 0.000000 24 C 2.800815 2.413535 1.397339 0.000000 25 C 2.421030 2.779725 2.414666 1.392194 0.000000 26 H 3.407302 3.868757 3.400462 2.151124 1.089054 27 H 3.888270 3.402032 2.159879 1.087488 2.151396 28 H 3.412143 2.159264 1.087494 2.159563 3.401413 29 H 2.147725 1.087561 2.155241 3.399987 3.867134 30 H 1.081890 2.156449 3.408652 3.882696 3.402437 31 H 3.399846 4.528750 4.766856 3.974329 2.602912 32 H 4.308364 5.669763 6.298486 5.783004 4.455077 26 27 28 29 30 26 H 0.000000 27 H 2.473504 0.000000 28 H 4.299580 2.491714 0.000000 29 H 4.956118 4.302477 2.486223 0.000000 30 H 4.301848 4.970138 4.305861 2.476066 0.000000 31 H 2.366804 4.649682 5.829340 5.481664 3.757058 32 H 4.388068 6.588345 7.383021 6.414852 4.125111 31 32 31 H 0.000000 32 H 2.283672 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092040 1.893894 -0.582831 2 6 0 0.000553 1.076392 -0.000119 3 6 0 -1.091660 1.893970 0.581098 4 6 0 -2.412026 1.602267 0.694948 5 6 0 -3.200822 0.415670 0.339834 6 6 0 -4.515977 0.648324 -0.110011 7 6 0 -5.349869 -0.408335 -0.465352 8 6 0 -4.898257 -1.724743 -0.340171 9 6 0 -3.608704 -1.967534 0.136569 10 6 0 -2.762336 -0.912882 0.480594 11 1 0 -1.764726 -1.107605 0.851199 12 1 0 -3.257947 -2.990279 0.253852 13 1 0 -5.549189 -2.554003 -0.607116 14 1 0 -6.356298 -0.206689 -0.824615 15 1 0 -4.874795 1.672692 -0.199223 16 1 0 -3.024921 2.426562 1.066149 17 1 0 -0.800643 2.903264 0.869639 18 8 0 0.001390 -0.163119 0.001173 19 6 0 2.412364 1.602182 -0.696758 20 6 0 3.200814 0.415659 -0.340407 21 6 0 2.763300 -0.912879 -0.483986 22 6 0 3.609152 -1.967593 -0.138871 23 6 0 4.897324 -1.724777 0.341570 24 6 0 5.348010 -0.408322 0.469568 25 6 0 4.514686 0.648400 0.113039 26 1 0 4.872807 1.672827 0.204357 27 1 0 6.353408 -0.206664 0.831700 28 1 0 5.547822 -2.554065 0.609482 29 1 0 3.259206 -2.990355 -0.258386 30 1 0 1.766695 -1.107628 -0.857264 31 1 0 3.025312 2.426006 -1.068923 32 1 0 0.800606 2.902730 -0.872516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0587957 0.1716101 0.1516197 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1104.0833338709 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000024 -0.000036 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) = -726.733670331 A.U. after 10 cycles NFock= 10 Conv=0.86D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1531753572 words. Actual scratch disk usage= 1518401124 words. GetIJB would need an additional 58544812 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177013101D+00 E2= -0.3125292575D+00 alpha-beta T2 = 0.6136625180D+00 E2= -0.1698470652D+01 beta-beta T2 = 0.1177013101D+00 E2= -0.3125292575D+00 ANorm= 0.1359803345D+01 E2 = -0.2323529167D+01 EUMP2 = -0.72905719949820D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.68D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.09D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.60D-06 Max=1.98D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.52D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.10D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.16D-07 Max=5.73D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.05D-08 Max=8.97D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.35D-08 Max=2.88D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.04D-09 Max=1.98D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.25D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.86D-10 Max=4.24D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.68D-10 Max=7.80D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.09D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.26D-11 Max=5.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000004647 0.000018928 -0.000011134 2 6 -0.000032188 -0.000004532 0.000013613 3 6 0.000013821 -0.000002448 0.000004309 4 6 -0.000000949 -0.000000312 0.000001754 5 6 0.000004436 -0.000000583 0.000005043 6 6 -0.000001122 -0.000002931 -0.000007122 7 6 -0.000003269 0.000002711 0.000001457 8 6 0.000003012 0.000001140 0.000000885 9 6 -0.000001076 -0.000003794 -0.000001244 10 6 -0.000001819 0.000002788 -0.000002398 11 1 0.000000240 -0.000003924 0.000002953 12 1 -0.000000025 0.000001739 -0.000000687 13 1 0.000000274 0.000000413 -0.000000084 14 1 0.000000294 -0.000001728 0.000000638 15 1 -0.000000199 0.000001142 -0.000000174 16 1 0.000000191 0.000000031 -0.000000493 17 1 -0.000002221 -0.000000744 0.000001033 18 8 0.000014618 0.000001875 -0.000007008 19 6 0.000001851 -0.000008165 -0.000003038 20 6 -0.000000740 0.000005668 -0.000012670 21 6 0.000010737 -0.000017358 0.000007707 22 6 -0.000002435 0.000014764 -0.000002624 23 6 0.000001699 -0.000010993 0.000002558 24 6 -0.000001158 0.000007380 -0.000002855 25 6 0.000000928 -0.000001044 0.000006634 26 1 0.000000301 0.000000299 0.000000282 27 1 -0.000000992 -0.000001188 0.000000885 28 1 -0.000000366 0.000003466 -0.000002417 29 1 0.000001256 -0.000005782 0.000002419 30 1 -0.000001317 0.000007462 0.000000397 31 1 0.000000646 -0.000003000 -0.000000248 32 1 0.000000220 -0.000001278 0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032188 RMS 0.000006288 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 0.000016113 RMS 0.000003728 Search for a local minimum. Step number 29 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 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.14D-07 DEPred=-1.02D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.71D-03 DXMaxT set to 6.06D-01 ITU= 0 1 1 1 1 1 -1 1 0 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00140 0.00185 0.00279 0.01194 0.01579 Eigenvalues --- 0.02440 0.02468 0.02526 0.02571 0.02634 Eigenvalues --- 0.02674 0.02691 0.02707 0.02730 0.02760 Eigenvalues --- 0.02775 0.02784 0.02791 0.02802 0.02816 Eigenvalues --- 0.02848 0.02861 0.02915 0.02929 0.02989 Eigenvalues --- 0.03033 0.03072 0.03339 0.04208 0.15432 Eigenvalues --- 0.15923 0.15969 0.15989 0.15994 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16012 0.16027 Eigenvalues --- 0.16053 0.16271 0.16796 0.20702 0.21122 Eigenvalues --- 0.21990 0.22005 0.22035 0.22220 0.23283 Eigenvalues --- 0.23597 0.24324 0.24456 0.24680 0.26273 Eigenvalues --- 0.32034 0.32355 0.32903 0.32957 0.33061 Eigenvalues --- 0.33229 0.33418 0.33596 0.34009 0.34066 Eigenvalues --- 0.34211 0.34459 0.35210 0.43244 0.45416 Eigenvalues --- 0.46900 0.48859 0.49650 0.49708 0.50208 Eigenvalues --- 0.50448 0.51203 0.51753 0.52507 0.54404 Eigenvalues --- 0.55054 0.55249 0.56336 0.56742 0.57525 Eigenvalues --- 0.58984 0.60699 0.84184 1.10229 1.14257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.21693146D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.45037 -0.44972 -0.01856 0.07300 -0.05509 Iteration 1 RMS(Cart)= 0.00084028 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80241 0.00002 0.00001 0.00003 0.00004 2.80245 R2 2.56428 -0.00001 0.00000 0.00000 0.00000 2.56428 R3 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R4 2.80239 0.00001 0.00005 0.00001 0.00006 2.80245 R5 2.34234 -0.00002 -0.00001 -0.00001 -0.00002 2.34232 R6 2.56434 0.00000 0.00000 -0.00001 -0.00002 2.56432 R7 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R8 2.77495 0.00000 0.00000 0.00000 0.00000 2.77495 R9 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R10 2.66319 -0.00001 -0.00001 -0.00001 -0.00002 2.66317 R11 2.65716 0.00000 0.00001 0.00000 0.00000 2.65716 R12 2.63084 0.00000 0.00000 0.00000 0.00001 2.63085 R13 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R14 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R15 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R16 2.63830 0.00000 0.00000 0.00000 0.00000 2.63830 R17 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R18 2.63682 0.00000 0.00001 0.00000 0.00000 2.63682 R19 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R20 2.04448 0.00000 0.00000 0.00001 0.00000 2.04449 R21 2.77505 -0.00001 -0.00003 0.00000 -0.00003 2.77502 R22 2.06396 0.00000 0.00000 0.00000 0.00000 2.06395 R23 2.65710 0.00000 0.00001 0.00000 0.00000 2.65710 R24 2.66313 -0.00001 0.00000 -0.00001 0.00000 2.66313 R25 2.63682 0.00000 0.00000 0.00000 0.00000 2.63683 R26 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R27 2.63830 0.00000 0.00000 0.00000 0.00000 2.63830 R28 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R29 2.64059 0.00000 0.00001 0.00000 0.00001 2.64059 R30 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R31 2.63086 0.00000 -0.00001 0.00000 0.00000 2.63086 R32 2.05506 0.00000 0.00000 0.00000 0.00000 2.05505 R33 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 A1 2.25316 0.00000 0.00007 -0.00001 0.00006 2.25322 A2 2.00217 0.00000 -0.00006 -0.00001 -0.00006 2.00210 A3 2.02315 0.00000 -0.00002 0.00000 -0.00002 2.02313 A4 1.97378 -0.00001 -0.00005 0.00000 -0.00005 1.97373 A5 2.15456 0.00000 0.00005 0.00003 0.00008 2.15464 A6 2.15484 0.00000 0.00000 -0.00003 -0.00002 2.15482 A7 2.25364 0.00001 -0.00003 -0.00004 -0.00007 2.25357 A8 2.00189 0.00000 0.00000 0.00002 0.00002 2.00191 A9 2.02294 0.00000 0.00002 0.00003 0.00005 2.02298 A10 2.31323 0.00000 -0.00005 -0.00005 -0.00010 2.31313 A11 1.99577 0.00000 0.00001 0.00003 0.00004 1.99580 A12 1.97209 0.00000 0.00003 0.00002 0.00006 1.97215 A13 2.03205 0.00000 0.00003 0.00001 0.00003 2.03209 A14 2.17947 0.00000 -0.00003 -0.00002 -0.00005 2.17942 A15 2.07025 0.00000 0.00001 0.00001 0.00002 2.07027 A16 2.11197 0.00000 -0.00001 -0.00001 -0.00001 2.11196 A17 2.08162 0.00000 0.00000 0.00001 0.00001 2.08163 A18 2.08938 0.00000 0.00000 0.00000 0.00000 2.08939 A19 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A20 2.09200 0.00000 0.00000 0.00000 0.00000 2.09199 A21 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A22 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A23 2.09779 0.00000 -0.00001 0.00000 -0.00001 2.09778 A24 2.09911 0.00000 0.00000 0.00000 0.00000 2.09912 A25 2.10949 0.00000 -0.00001 0.00000 -0.00001 2.10948 A26 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A27 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A28 2.09476 0.00000 0.00000 -0.00001 -0.00001 2.09475 A29 2.08507 0.00000 0.00000 0.00000 0.00000 2.08507 A30 2.10335 0.00000 0.00000 0.00000 0.00001 2.10335 A31 2.31276 -0.00002 0.00005 -0.00004 0.00001 2.31277 A32 1.99601 0.00001 -0.00002 0.00001 -0.00001 1.99600 A33 1.97232 0.00001 -0.00001 0.00002 0.00001 1.97233 A34 2.17923 -0.00002 0.00000 -0.00004 -0.00004 2.17919 A35 2.03220 0.00001 0.00000 0.00004 0.00004 2.03224 A36 2.07031 0.00000 0.00001 0.00000 0.00001 2.07031 A37 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A38 2.08512 0.00000 0.00000 0.00001 0.00001 2.08513 A39 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10328 A40 2.10944 0.00000 0.00000 0.00000 0.00000 2.10944 A41 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A42 2.09239 0.00000 0.00000 0.00000 0.00001 2.09240 A43 2.08629 0.00000 0.00000 0.00000 0.00000 2.08630 A44 2.09909 0.00000 0.00001 0.00000 0.00001 2.09910 A45 2.09779 0.00000 -0.00002 0.00000 -0.00002 2.09777 A46 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A47 2.09831 0.00000 -0.00001 0.00000 -0.00001 2.09830 A48 2.09199 0.00000 0.00001 0.00000 0.00002 2.09200 A49 2.11192 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.08163 0.00000 -0.00001 0.00000 0.00000 2.08163 A51 2.08942 0.00000 0.00001 0.00000 0.00001 2.08943 D1 2.62495 0.00000 -0.00014 -0.00017 -0.00031 2.62464 D2 -0.51638 0.00000 -0.00007 -0.00026 -0.00033 -0.51670 D3 -0.40698 0.00000 -0.00001 -0.00006 -0.00007 -0.40705 D4 2.73488 0.00000 0.00007 -0.00015 -0.00008 2.73480 D5 0.03537 0.00000 0.00030 0.00005 0.00034 0.03571 D6 -3.03037 0.00000 0.00011 0.00008 0.00018 -3.03019 D7 3.06620 0.00000 0.00016 -0.00007 0.00009 3.06629 D8 0.00046 0.00000 -0.00003 -0.00004 -0.00007 0.00039 D9 2.62400 0.00000 -0.00067 -0.00010 -0.00076 2.62324 D10 -0.40786 0.00000 -0.00050 -0.00021 -0.00071 -0.40856 D11 -0.51786 0.00000 -0.00074 -0.00001 -0.00075 -0.51861 D12 2.73347 0.00000 -0.00058 -0.00012 -0.00070 2.73278 D13 0.03518 0.00000 -0.00003 0.00003 0.00000 0.03519 D14 -3.03060 0.00000 0.00003 0.00006 0.00009 -3.03051 D15 3.06594 0.00000 -0.00020 0.00014 -0.00005 3.06588 D16 0.00015 0.00000 -0.00014 0.00017 0.00004 0.00019 D17 -2.54230 0.00000 0.00027 0.00023 0.00050 -2.54179 D18 0.65745 0.00000 0.00023 0.00020 0.00043 0.65788 D19 0.52427 0.00000 0.00021 0.00020 0.00041 0.52469 D20 -2.55916 0.00000 0.00017 0.00017 0.00034 -2.55882 D21 -3.13579 0.00000 -0.00003 -0.00003 -0.00006 -3.13586 D22 0.02803 0.00000 0.00002 -0.00005 -0.00003 0.02800 D23 -0.04855 0.00000 0.00001 0.00000 0.00001 -0.04855 D24 3.11527 0.00000 0.00005 -0.00002 0.00004 3.11531 D25 3.11800 0.00000 0.00005 0.00003 0.00008 3.11809 D26 -0.02970 0.00000 0.00009 0.00009 0.00018 -0.02952 D27 0.03574 0.00000 0.00001 0.00000 0.00001 0.03575 D28 -3.11196 0.00000 0.00005 0.00005 0.00010 -3.11185 D29 0.03321 0.00000 -0.00001 -0.00001 -0.00002 0.03318 D30 -3.12522 0.00000 -0.00003 -0.00001 -0.00004 -3.12526 D31 -3.13072 0.00000 -0.00006 0.00000 -0.00006 -3.13077 D32 -0.00596 0.00000 -0.00007 0.00000 -0.00007 -0.00603 D33 -0.00456 0.00000 0.00000 0.00003 0.00003 -0.00453 D34 3.13107 0.00000 0.00002 -0.00001 0.00001 3.13108 D35 -3.12925 0.00000 0.00002 0.00003 0.00005 -3.12920 D36 0.00638 0.00000 0.00003 0.00000 0.00003 0.00640 D37 -0.00786 0.00000 0.00001 -0.00003 -0.00002 -0.00788 D38 3.12168 0.00000 0.00002 0.00000 0.00002 3.12170 D39 3.13971 0.00000 0.00000 0.00000 0.00000 3.13970 D40 -0.01394 0.00000 0.00001 0.00003 0.00004 -0.01390 D41 -0.00815 0.00000 -0.00002 0.00002 0.00000 -0.00815 D42 3.13961 0.00000 -0.00006 -0.00004 -0.00010 3.13952 D43 -3.13777 0.00000 -0.00003 -0.00001 -0.00004 -3.13781 D44 0.01000 0.00000 -0.00007 -0.00007 -0.00014 0.00986 D45 0.66141 -0.00001 -0.00055 0.00004 -0.00051 0.66090 D46 -2.53894 0.00000 -0.00050 0.00009 -0.00041 -2.53935 D47 -2.55525 0.00000 -0.00036 0.00002 -0.00035 -2.55560 D48 0.52759 0.00000 -0.00031 0.00006 -0.00025 0.52733 D49 3.11769 0.00000 -0.00001 -0.00001 -0.00002 3.11767 D50 -0.03040 0.00000 0.00007 0.00013 0.00020 -0.03020 D51 0.03603 0.00000 -0.00006 -0.00006 -0.00012 0.03591 D52 -3.11206 0.00000 0.00002 0.00009 0.00011 -3.11195 D53 -3.13563 0.00000 0.00004 0.00001 0.00005 -3.13558 D54 0.02847 0.00000 0.00000 -0.00004 -0.00005 0.02843 D55 -0.04895 0.00000 0.00008 0.00005 0.00013 -0.04882 D56 3.11515 0.00000 0.00004 0.00000 0.00004 3.11519 D57 -0.00832 0.00000 0.00003 0.00008 0.00011 -0.00820 D58 -3.13773 0.00000 -0.00002 -0.00004 -0.00006 -3.13778 D59 3.13984 0.00000 -0.00005 -0.00006 -0.00011 3.13973 D60 0.01043 -0.00001 -0.00010 -0.00018 -0.00028 0.01015 D61 -0.00771 0.00000 -0.00002 -0.00010 -0.00012 -0.00783 D62 3.13954 0.00000 0.00004 0.00001 0.00005 3.13959 D63 3.12162 0.00000 0.00003 0.00002 0.00005 3.12167 D64 -0.01431 0.00000 0.00009 0.00013 0.00022 -0.01409 D65 -0.00481 0.00000 0.00004 0.00009 0.00013 -0.00468 D66 -3.12921 0.00000 0.00000 0.00002 0.00002 -3.12919 D67 3.13112 0.00000 -0.00002 -0.00001 -0.00003 3.13109 D68 0.00673 0.00000 -0.00006 -0.00009 -0.00015 0.00658 D69 0.03359 0.00000 -0.00007 -0.00007 -0.00014 0.03345 D70 -3.13061 0.00000 -0.00003 -0.00002 -0.00005 -3.13066 D71 -3.12513 0.00000 -0.00003 0.00000 -0.00003 -3.12516 D72 -0.00615 0.00000 0.00001 0.00005 0.00007 -0.00608 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002731 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-9.765011D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494798 0.624388 0.600313 2 6 0 -0.715063 0.078501 1.961474 3 6 0 0.504036 -0.527946 2.549090 4 6 0 0.869896 -0.623398 3.852329 5 6 0 0.210901 -0.218577 5.100593 6 6 0 1.053150 0.229671 6.137793 7 6 0 0.529810 0.630070 7.364160 8 6 0 -0.846502 0.552798 7.592954 9 6 0 -1.686364 0.078198 6.583714 10 6 0 -1.170356 -0.310899 5.347055 11 1 0 -1.826184 -0.679668 4.569626 12 1 0 -2.756220 -0.001829 6.762026 13 1 0 -1.259237 0.855105 8.552593 14 1 0 1.195581 0.987164 8.146378 15 1 0 2.127380 0.281701 5.966439 16 1 0 1.874177 -1.022687 4.010065 17 1 0 1.245024 -0.856637 1.821411 18 8 0 -1.806240 0.124227 2.547652 19 6 0 -1.373549 0.742541 -0.426903 20 6 0 -2.802417 0.427575 -0.551634 21 6 0 -3.759756 0.623364 0.459415 22 6 0 -5.099515 0.314406 0.221533 23 6 0 -5.511216 -0.181069 -1.017086 24 6 0 -4.570267 -0.360886 -2.034359 25 6 0 -3.234324 -0.040674 -1.808709 26 1 0 -2.505349 -0.172397 -2.607009 27 1 0 -4.880529 -0.735205 -3.007114 28 1 0 -6.557617 -0.420450 -1.191402 29 1 0 -5.830003 0.474120 1.011260 30 1 0 -3.447279 1.008630 1.420880 31 1 0 -0.927372 1.080062 -1.364933 32 1 0 0.540132 0.877036 0.372955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482993 0.000000 3 C 2.474525 1.482995 0.000000 4 C 3.740984 2.565169 1.356981 0.000000 5 C 4.632614 3.286295 2.586852 1.468440 0.000000 6 C 5.763299 4.537738 3.708679 2.446355 1.409288 7 C 6.841015 5.571621 4.952431 3.744302 2.438369 8 C 7.001846 5.652947 5.332217 4.280390 2.815136 9 C 6.125294 4.723190 4.630708 3.806201 2.426384 10 C 4.884946 3.438180 3.267921 2.548429 1.406107 11 H 4.385043 2.934599 3.087963 2.790436 2.155052 12 H 6.593397 5.217095 5.353028 4.690566 3.407514 13 H 7.992268 6.658985 6.408120 5.367649 3.902614 14 H 7.741581 6.536762 5.839814 4.597699 3.420557 15 H 5.982353 4.915335 3.868986 2.621055 2.161679 16 H 4.466688 3.480446 2.063129 1.092196 2.145304 17 H 2.590655 2.176245 1.089320 2.078401 3.497079 18 O 2.400452 1.239501 2.400564 3.069663 3.271679 19 C 1.356959 2.564936 3.741122 5.021022 5.829875 20 C 2.586663 3.285515 4.632509 5.829693 6.437800 21 C 3.267997 3.438490 4.885917 5.873667 6.165673 22 C 4.630657 4.722972 6.125917 7.049541 7.231170 23 C 5.331903 5.651750 7.001513 8.038995 8.376755 24 C 4.951941 5.569770 6.839917 8.019812 8.589957 25 C 3.708194 4.535985 5.762220 7.016519 7.722673 26 H 3.868345 4.913156 5.980649 7.301967 8.172348 27 H 5.839235 6.534531 7.740020 8.951640 9.587726 28 H 6.407785 6.657703 7.991857 8.980443 9.243527 29 H 5.353118 5.217473 6.594627 7.359678 7.327687 30 H 3.088384 2.936389 4.387119 5.216652 5.331848 31 H 2.063239 3.480400 4.467012 5.775100 6.692171 32 H 1.089313 2.176365 2.590529 3.803431 4.864084 6 7 8 9 10 6 C 0.000000 7 C 1.392186 0.000000 8 C 2.414660 1.397338 0.000000 9 C 2.779699 2.413522 1.396130 0.000000 10 C 2.421045 2.800839 2.427945 1.395345 0.000000 11 H 3.402441 3.882724 3.408704 2.156492 1.081895 12 H 3.867113 3.399979 2.155244 1.087563 2.147705 13 H 3.401405 2.159560 1.087494 2.159283 3.412175 14 H 2.151394 1.087488 2.159874 3.402021 3.888294 15 H 1.089054 2.151096 3.400444 3.868731 3.407326 16 H 2.601866 3.973522 4.766691 4.529135 3.400494 17 H 4.455113 5.783070 6.298548 5.669787 4.308370 18 O 4.590898 5.376966 5.153625 4.038104 2.903505 19 C 7.017630 8.020979 8.039397 7.048968 5.872786 20 C 7.723535 8.590957 8.377088 7.230548 6.164698 21 C 7.454062 8.128711 7.705804 6.488698 5.609534 22 C 8.536076 9.099784 8.513683 7.223762 6.488472 23 C 9.718636 10.363263 9.819924 8.512865 7.704688 24 C 9.937587 10.738946 10.362742 9.098399 8.126941 25 C 9.033405 9.937813 9.718291 8.534815 7.452378 26 H 9.449662 10.453724 10.359388 9.230542 8.066506 27 H 10.943896 11.777058 11.414630 10.141415 9.150823 28 H 10.586006 11.159429 10.522783 9.188589 8.472662 29 H 8.585970 8.990600 8.255918 6.955483 6.413087 30 H 6.565813 7.161224 6.713146 5.533658 4.726562 31 H 7.806185 8.861318 8.973756 8.047409 6.858907 32 H 5.823712 6.995573 7.359094 6.645972 5.392460 11 12 13 14 15 11 H 0.000000 12 H 2.476096 0.000000 13 H 4.305923 2.486247 0.000000 14 H 4.970166 4.302473 2.491702 0.000000 15 H 4.301858 4.956097 4.299552 2.473471 0.000000 16 H 3.758117 5.482337 5.829145 4.648556 2.364940 17 H 4.125085 6.414853 7.383101 6.588418 4.388123 18 O 2.176012 4.321956 6.073937 6.411032 5.214046 19 C 5.214678 7.358435 8.980929 8.953291 7.303677 20 C 5.329758 7.326400 9.243978 9.589189 8.173705 21 C 4.725509 6.412555 8.473832 9.152984 8.068607 22 C 5.532521 6.954788 9.189485 10.143175 9.232173 23 C 6.711141 8.254496 10.522914 11.415558 10.360112 24 C 7.158508 8.988664 11.159082 11.777506 10.453907 25 C 6.563104 8.584147 10.585837 10.944599 9.450117 26 H 7.226526 9.373945 11.275870 11.431395 9.755633 27 H 8.169401 10.024302 12.217597 12.817412 11.431078 28 H 7.459430 8.825127 11.164466 12.218330 11.276385 29 H 5.479394 6.538041 8.826594 10.026562 9.376074 30 H 3.923379 5.479638 7.461396 8.172449 7.229616 31 H 6.254879 8.400157 9.925626 9.745799 7.982350 32 H 5.063085 7.242829 8.375242 7.801784 5.844728 16 17 18 19 20 16 H 0.000000 17 H 2.283334 0.000000 18 O 4.123049 3.286295 0.000000 19 C 5.774984 3.803842 3.068796 0.000000 20 C 6.692002 4.864394 3.269550 1.468478 0.000000 21 C 6.859869 5.393817 2.902774 2.548283 1.406076 22 C 8.048178 6.647114 4.036416 3.806126 2.426366 23 C 8.973550 7.359364 5.150476 4.280381 2.815081 24 C 8.860243 6.995023 5.373081 3.744392 2.438327 25 C 7.805079 5.823068 4.587427 2.446486 1.409268 26 H 7.980533 5.843319 5.210303 2.621248 2.161662 27 H 9.744204 7.800757 6.406661 4.597840 3.420525 28 H 9.925376 8.375471 6.070648 5.367640 3.902559 29 H 8.401646 7.244534 4.321295 4.690452 3.407503 30 H 6.256837 5.065309 2.178254 2.790244 2.155059 31 H 6.415671 4.315425 4.122420 1.092197 2.145458 32 H 4.314765 2.366542 3.286562 2.078470 3.497072 21 22 23 24 25 21 C 0.000000 22 C 1.395348 0.000000 23 C 2.427916 1.396127 0.000000 24 C 2.800818 2.413540 1.397342 0.000000 25 C 2.421035 2.779731 2.414666 1.392192 0.000000 26 H 3.407305 3.868763 3.400466 2.151126 1.089054 27 H 3.888273 3.402030 2.159872 1.087488 2.151404 28 H 3.412150 2.159273 1.087494 2.159556 3.401407 29 H 2.147726 1.087561 2.155245 3.399994 3.867141 30 H 1.081891 2.156447 3.408650 3.882699 3.402445 31 H 3.399885 4.528784 4.766873 3.974311 2.602886 32 H 4.308232 5.669665 6.298461 5.783061 4.455151 26 27 28 29 30 26 H 0.000000 27 H 2.473524 0.000000 28 H 4.299576 2.491688 0.000000 29 H 4.956125 4.302476 2.486241 0.000000 30 H 4.301853 4.970141 4.305867 2.476058 0.000000 31 H 2.366731 4.649667 5.829349 5.481719 3.757098 32 H 4.388217 6.588456 7.383002 6.414701 4.124912 31 32 31 H 0.000000 32 H 2.283647 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091605 1.893290 -0.583000 2 6 0 0.000412 1.075867 0.000426 3 6 0 -1.091638 1.893622 0.581783 4 6 0 -2.412057 1.602139 0.695495 5 6 0 -3.200926 0.415693 0.340041 6 6 0 -4.515800 0.648558 -0.110483 7 6 0 -5.349669 -0.407980 -0.466252 8 6 0 -4.898314 -1.724456 -0.340858 9 6 0 -3.609049 -1.967450 0.136562 10 6 0 -2.762704 -0.912923 0.481032 11 1 0 -1.765347 -1.107792 0.852248 12 1 0 -3.258497 -2.990248 0.253992 13 1 0 -5.549236 -2.553612 -0.608149 14 1 0 -6.355894 -0.206183 -0.826003 15 1 0 -4.874404 1.672982 -0.199915 16 1 0 -3.024871 2.426474 1.066740 17 1 0 -0.800415 2.902807 0.870489 18 8 0 0.001279 -0.163633 0.002174 19 6 0 2.411985 1.601882 -0.697086 20 6 0 3.200792 0.415656 -0.340605 21 6 0 2.763321 -0.912994 -0.483287 22 6 0 3.609486 -1.967461 -0.138174 23 6 0 4.897873 -1.724280 0.341506 24 6 0 5.348509 -0.407717 0.468596 25 6 0 4.514863 0.648752 0.112078 26 1 0 4.872917 1.673261 0.202725 27 1 0 6.354076 -0.205800 0.830114 28 1 0 5.548642 -2.553365 0.609388 29 1 0 3.259549 -2.990313 -0.256940 30 1 0 1.766587 -1.108035 -0.856069 31 1 0 3.024632 2.425728 -1.069694 32 1 0 0.799877 2.901964 -0.872952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0589951 0.1715977 0.1516171 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1104.0816975674 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000003 -0.000009 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) = -726.733669943 A.U. after 9 cycles NFock= 9 Conv=0.49D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1531753572 words. Actual scratch disk usage= 1518401124 words. GetIJB would need an additional 58544812 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177009752D+00 E2= -0.3125289233D+00 alpha-beta T2 = 0.6136628146D+00 E2= -0.1698471721D+01 beta-beta T2 = 0.1177009752D+00 E2= -0.3125289233D+00 ANorm= 0.1359803208D+01 E2 = -0.2323529567D+01 EUMP2 = -0.72905719950984D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.68D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.09D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.60D-06 Max=1.98D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.52D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.09D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.16D-07 Max=5.73D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.05D-08 Max=8.97D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-08 Max=2.89D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.04D-09 Max=1.99D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.26D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.88D-10 Max=4.24D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.68D-10 Max=7.77D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.09D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.26D-11 Max=5.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000001344 0.000003490 -0.000007336 2 6 -0.000014493 -0.000002541 0.000007597 3 6 0.000004207 0.000001244 0.000002445 4 6 0.000001843 -0.000002009 -0.000002152 5 6 -0.000001905 0.000002389 0.000002837 6 6 -0.000001135 -0.000000048 -0.000002885 7 6 -0.000001738 0.000000349 0.000001266 8 6 0.000001747 0.000000335 -0.000000154 9 6 -0.000000309 -0.000001481 -0.000000900 10 6 0.000002116 -0.000000560 -0.000001037 11 1 -0.000000188 -0.000000128 0.000001355 12 1 0.000000033 0.000000260 0.000000075 13 1 -0.000000225 0.000000158 -0.000000217 14 1 -0.000000096 -0.000000098 0.000000053 15 1 -0.000000230 -0.000000336 -0.000000031 16 1 -0.000000789 -0.000001503 0.000000484 17 1 -0.000001032 0.000001004 -0.000000787 18 8 0.000007874 0.000002622 -0.000003556 19 6 0.000002380 -0.000001073 -0.000000448 20 6 -0.000002774 0.000001901 -0.000006767 21 6 0.000001587 -0.000008450 0.000003950 22 6 0.000001259 0.000006601 -0.000000198 23 6 0.000001071 -0.000005769 -0.000001759 24 6 -0.000003136 0.000003733 0.000000737 25 6 0.000003231 -0.000000005 0.000004530 26 1 -0.000000265 0.000000584 -0.000000258 27 1 0.000000538 -0.000000677 0.000000211 28 1 -0.000000033 0.000001756 -0.000000101 29 1 0.000000340 -0.000002412 0.000000927 30 1 0.000000526 0.000002535 0.000000920 31 1 0.000000345 -0.000001507 -0.000000364 32 1 0.000000597 -0.000000364 0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014493 RMS 0.000002938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013439 RMS 0.000002305 Search for a local minimum. Step number 30 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 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.16D-08 DEPred=-9.77D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.09D-03 DXMaxT set to 6.06D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 -1 1 0 1 0 Eigenvalues --- 0.00142 0.00183 0.00290 0.01053 0.01445 Eigenvalues --- 0.02137 0.02431 0.02539 0.02569 0.02620 Eigenvalues --- 0.02669 0.02678 0.02700 0.02725 0.02741 Eigenvalues --- 0.02760 0.02782 0.02791 0.02800 0.02808 Eigenvalues --- 0.02857 0.02862 0.02864 0.02921 0.02953 Eigenvalues --- 0.03022 0.03076 0.03420 0.04275 0.15434 Eigenvalues --- 0.15846 0.15941 0.15989 0.15996 0.15998 Eigenvalues --- 0.15999 0.16001 0.16007 0.16019 0.16041 Eigenvalues --- 0.16051 0.16265 0.16762 0.19966 0.21014 Eigenvalues --- 0.21989 0.22005 0.22036 0.22207 0.23261 Eigenvalues --- 0.23549 0.23895 0.24322 0.24552 0.26211 Eigenvalues --- 0.32033 0.32356 0.32902 0.32957 0.33061 Eigenvalues --- 0.33230 0.33418 0.33596 0.34009 0.34066 Eigenvalues --- 0.34211 0.34470 0.35197 0.43192 0.44528 Eigenvalues --- 0.46640 0.48772 0.49209 0.49693 0.50242 Eigenvalues --- 0.50360 0.51111 0.51504 0.52561 0.54378 Eigenvalues --- 0.55058 0.55231 0.56352 0.56719 0.57511 Eigenvalues --- 0.59009 0.60693 0.82718 1.04416 1.11808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.33310274D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47223 -0.53690 0.06810 0.00269 -0.00612 Iteration 1 RMS(Cart)= 0.00023934 RMS(Int)= 0.00000001 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 2.80245 0.00000 0.00002 0.00001 0.00003 2.80248 R2 2.56428 0.00000 0.00000 0.00000 0.00000 2.56428 R3 2.05850 0.00000 0.00000 0.00000 0.00000 2.05850 R4 2.80245 0.00000 0.00001 0.00000 0.00002 2.80247 R5 2.34232 -0.00001 -0.00001 -0.00001 -0.00001 2.34230 R6 2.56432 0.00000 0.00000 0.00000 0.00000 2.56432 R7 2.05852 0.00000 0.00000 0.00000 0.00000 2.05851 R8 2.77495 0.00000 0.00000 0.00000 0.00000 2.77495 R9 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R10 2.66317 0.00000 0.00000 0.00000 0.00000 2.66316 R11 2.65716 0.00000 0.00000 0.00000 0.00000 2.65716 R12 2.63085 0.00000 0.00000 0.00000 0.00000 2.63085 R13 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R14 2.64059 0.00000 0.00000 0.00000 0.00000 2.64058 R15 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R16 2.63830 0.00000 0.00000 0.00000 0.00000 2.63831 R17 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R18 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R19 2.05520 0.00000 0.00000 0.00000 0.00000 2.05520 R20 2.04449 0.00000 0.00000 -0.00001 0.00000 2.04448 R21 2.77502 0.00000 -0.00001 0.00000 -0.00001 2.77501 R22 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R23 2.65710 0.00000 0.00000 0.00001 0.00000 2.65710 R24 2.66313 -0.00001 0.00000 -0.00001 -0.00001 2.66312 R25 2.63683 0.00000 0.00000 0.00000 0.00000 2.63683 R26 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R27 2.63830 0.00000 0.00000 0.00000 0.00000 2.63830 R28 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R29 2.64059 0.00000 0.00000 0.00000 0.00000 2.64059 R30 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R31 2.63086 0.00000 0.00000 0.00000 0.00000 2.63086 R32 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R33 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 A1 2.25322 -0.00001 -0.00001 0.00003 0.00002 2.25324 A2 2.00210 0.00000 -0.00001 -0.00003 -0.00003 2.00207 A3 2.02313 0.00001 0.00001 0.00000 0.00001 2.02314 A4 1.97373 0.00000 -0.00001 -0.00002 -0.00003 1.97369 A5 2.15464 0.00000 0.00001 0.00001 0.00003 2.15467 A6 2.15482 0.00000 0.00000 0.00000 0.00000 2.15482 A7 2.25357 0.00000 -0.00001 0.00002 0.00000 2.25357 A8 2.00191 0.00000 0.00001 -0.00002 -0.00001 2.00190 A9 2.02298 0.00000 0.00001 0.00000 0.00001 2.02299 A10 2.31313 0.00000 -0.00002 0.00001 -0.00001 2.31312 A11 1.99580 0.00000 0.00001 0.00000 0.00000 1.99581 A12 1.97215 0.00000 0.00001 0.00000 0.00001 1.97216 A13 2.03209 0.00000 0.00001 0.00000 0.00000 2.03209 A14 2.17942 0.00000 -0.00001 0.00001 0.00000 2.17942 A15 2.07027 0.00000 0.00001 -0.00001 0.00000 2.07027 A16 2.11196 0.00000 0.00000 0.00000 0.00000 2.11196 A17 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A18 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A19 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A20 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A21 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A22 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A23 2.09778 0.00000 0.00000 0.00000 0.00000 2.09778 A24 2.09912 0.00000 0.00000 0.00000 0.00000 2.09911 A25 2.10948 0.00000 0.00000 0.00000 0.00000 2.10948 A26 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A27 2.08125 0.00000 0.00000 0.00000 0.00000 2.08126 A28 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A29 2.08507 0.00000 0.00000 0.00000 0.00001 2.08507 A30 2.10335 0.00000 0.00000 -0.00001 -0.00001 2.10334 A31 2.31277 -0.00001 -0.00003 0.00001 -0.00002 2.31275 A32 1.99600 0.00001 0.00002 -0.00001 0.00001 1.99601 A33 1.97233 0.00001 0.00002 0.00000 0.00002 1.97234 A34 2.17919 -0.00001 -0.00003 0.00001 -0.00002 2.17917 A35 2.03224 0.00000 0.00003 -0.00001 0.00002 2.03226 A36 2.07031 0.00000 0.00000 0.00000 0.00001 2.07032 A37 2.09476 0.00000 0.00000 0.00000 0.00000 2.09476 A38 2.08513 0.00000 0.00001 0.00000 0.00000 2.08513 A39 2.10328 0.00000 -0.00001 0.00000 0.00000 2.10328 A40 2.10944 0.00000 0.00000 0.00000 0.00000 2.10943 A41 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A42 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A43 2.08630 0.00000 0.00000 0.00000 0.00000 2.08630 A44 2.09910 0.00000 0.00000 0.00000 0.00000 2.09910 A45 2.09777 0.00000 -0.00001 0.00000 0.00000 2.09777 A46 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A47 2.09830 0.00000 -0.00001 0.00000 0.00000 2.09830 A48 2.09200 0.00000 0.00001 -0.00001 0.00000 2.09200 A49 2.11191 0.00000 0.00000 0.00000 0.00000 2.11191 A50 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A51 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 D1 2.62464 0.00000 -0.00023 -0.00012 -0.00035 2.62429 D2 -0.51670 0.00000 -0.00026 -0.00011 -0.00037 -0.51707 D3 -0.40705 0.00000 -0.00012 -0.00014 -0.00026 -0.40731 D4 2.73480 0.00000 -0.00015 -0.00012 -0.00027 2.73452 D5 0.03571 0.00000 0.00013 -0.00007 0.00007 0.03577 D6 -3.03019 0.00000 0.00008 -0.00003 0.00005 -3.03014 D7 3.06629 0.00000 0.00002 -0.00005 -0.00003 3.06626 D8 0.00039 0.00000 -0.00003 -0.00001 -0.00004 0.00035 D9 2.62324 0.00000 -0.00004 0.00010 0.00006 2.62330 D10 -0.40856 0.00000 -0.00004 0.00010 0.00006 -0.40850 D11 -0.51861 0.00000 -0.00001 0.00009 0.00008 -0.51853 D12 2.73278 0.00000 -0.00001 0.00009 0.00008 2.73286 D13 0.03519 0.00000 0.00003 -0.00001 0.00002 0.03521 D14 -3.03051 0.00000 0.00004 -0.00003 0.00001 -3.03050 D15 3.06588 0.00000 0.00003 -0.00001 0.00002 3.06590 D16 0.00019 0.00000 0.00004 -0.00003 0.00001 0.00020 D17 -2.54179 0.00000 0.00010 -0.00009 0.00001 -2.54178 D18 0.65788 0.00000 0.00008 -0.00007 0.00000 0.65788 D19 0.52469 0.00000 0.00010 -0.00007 0.00002 0.52471 D20 -2.55882 0.00000 0.00007 -0.00006 0.00001 -2.55881 D21 -3.13586 0.00000 -0.00001 -0.00001 -0.00002 -3.13588 D22 0.02800 0.00000 -0.00002 0.00001 -0.00001 0.02799 D23 -0.04855 0.00000 0.00001 -0.00003 -0.00001 -0.04856 D24 3.11531 0.00000 0.00001 -0.00001 0.00000 3.11531 D25 3.11809 0.00000 0.00002 0.00001 0.00002 3.11811 D26 -0.02952 0.00000 0.00006 0.00000 0.00006 -0.02946 D27 0.03575 0.00000 -0.00001 0.00002 0.00001 0.03576 D28 -3.11185 0.00000 0.00003 0.00002 0.00005 -3.11181 D29 0.03318 0.00000 -0.00002 0.00002 0.00000 0.03319 D30 -3.12526 0.00000 -0.00001 -0.00001 -0.00001 -3.12528 D31 -3.13077 0.00000 -0.00001 0.00000 -0.00001 -3.13078 D32 -0.00603 0.00000 0.00000 -0.00002 -0.00003 -0.00606 D33 -0.00453 0.00000 0.00002 -0.00001 0.00001 -0.00451 D34 3.13108 0.00000 0.00000 0.00001 0.00001 3.13109 D35 -3.12920 0.00000 0.00001 0.00001 0.00003 -3.12917 D36 0.00640 0.00000 -0.00001 0.00004 0.00003 0.00643 D37 -0.00788 0.00000 -0.00002 0.00001 -0.00002 -0.00790 D38 3.12170 0.00000 0.00001 -0.00001 0.00000 3.12170 D39 3.13970 0.00000 0.00000 -0.00002 -0.00001 3.13969 D40 -0.01390 0.00000 0.00003 -0.00003 0.00000 -0.01390 D41 -0.00815 0.00000 0.00002 -0.00001 0.00001 -0.00814 D42 3.13952 0.00000 -0.00002 -0.00001 -0.00003 3.13948 D43 -3.13781 0.00000 -0.00001 0.00000 -0.00001 -3.13782 D44 0.00986 0.00000 -0.00005 0.00000 -0.00005 0.00981 D45 0.66090 0.00000 -0.00002 -0.00019 -0.00021 0.66069 D46 -2.53935 0.00000 0.00002 -0.00016 -0.00014 -2.53949 D47 -2.55560 0.00000 0.00003 -0.00023 -0.00020 -2.55580 D48 0.52733 0.00000 0.00007 -0.00019 -0.00012 0.52721 D49 3.11767 0.00000 -0.00002 0.00005 0.00003 3.11770 D50 -0.03020 0.00000 0.00009 0.00006 0.00015 -0.03004 D51 0.03591 0.00000 -0.00006 0.00001 -0.00005 0.03586 D52 -3.11195 0.00000 0.00005 0.00003 0.00007 -3.11188 D53 -3.13558 0.00000 0.00002 -0.00003 -0.00001 -3.13559 D54 0.02843 0.00000 -0.00003 -0.00003 -0.00005 0.02837 D55 -0.04882 0.00000 0.00006 0.00000 0.00006 -0.04876 D56 3.11519 0.00000 0.00001 0.00001 0.00002 3.11521 D57 -0.00820 0.00000 0.00006 -0.00001 0.00005 -0.00815 D58 -3.13778 0.00000 -0.00002 -0.00002 -0.00004 -3.13782 D59 3.13973 0.00000 -0.00004 -0.00003 -0.00007 3.13965 D60 0.01015 0.00000 -0.00013 -0.00004 -0.00017 0.00998 D61 -0.00783 0.00000 -0.00007 0.00000 -0.00007 -0.00790 D62 3.13959 0.00000 0.00002 0.00000 0.00002 3.13961 D63 3.12167 0.00000 0.00002 0.00001 0.00002 3.12170 D64 -0.01409 0.00000 0.00011 0.00001 0.00012 -0.01398 D65 -0.00468 0.00000 0.00007 0.00001 0.00008 -0.00460 D66 -3.12919 0.00000 0.00000 0.00001 0.00001 -3.12918 D67 3.13109 0.00000 -0.00002 0.00001 -0.00001 3.13108 D68 0.00658 0.00000 -0.00009 0.00001 -0.00008 0.00650 D69 0.03345 0.00000 -0.00007 -0.00001 -0.00008 0.03337 D70 -3.13066 0.00000 -0.00001 -0.00002 -0.00003 -3.13069 D71 -3.12516 0.00000 0.00000 -0.00001 -0.00001 -3.12517 D72 -0.00608 0.00000 0.00005 -0.00002 0.00003 -0.00605 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.727645D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.483 -DE/DX = 0.0 ! ! R2 R(1,19) 1.357 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.483 -DE/DX = 0.0 ! ! R5 R(2,18) 1.2395 -DE/DX = 0.0 ! ! R6 R(3,4) 1.357 -DE/DX = 0.0 ! ! R7 R(3,17) 1.0893 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4684 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0922 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4093 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4061 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3922 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0891 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3973 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3961 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0875 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3953 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0876 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0819 -DE/DX = 0.0 ! ! R21 R(19,20) 1.4685 -DE/DX = 0.0 ! ! R22 R(19,31) 1.0922 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4061 -DE/DX = 0.0 ! ! R24 R(20,25) 1.4093 -DE/DX = 0.0 ! ! R25 R(21,22) 1.3953 -DE/DX = 0.0 ! ! R26 R(21,30) 1.0819 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3961 -DE/DX = 0.0 ! ! R28 R(22,29) 1.0876 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3973 -DE/DX = 0.0 ! ! R30 R(23,28) 1.0875 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3922 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0875 -DE/DX = 0.0 ! ! R33 R(25,26) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,19) 129.1 -DE/DX = 0.0 ! ! A2 A(2,1,32) 114.712 -DE/DX = 0.0 ! ! A3 A(19,1,32) 115.9167 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.0861 -DE/DX = 0.0 ! ! A5 A(1,2,18) 123.452 -DE/DX = 0.0 ! ! A6 A(3,2,18) 123.4619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 129.1198 -DE/DX = 0.0 ! ! A8 A(2,3,17) 114.7012 -DE/DX = 0.0 ! ! A9 A(4,3,17) 115.9083 -DE/DX = 0.0 ! ! A10 A(3,4,5) 132.5325 -DE/DX = 0.0 ! ! A11 A(3,4,16) 114.3512 -DE/DX = 0.0 ! ! A12 A(5,4,16) 112.996 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.43 -DE/DX = 0.0 ! ! A14 A(4,5,10) 124.8715 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.6176 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.0063 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.2685 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.713 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.9064 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.8624 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.2241 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.5346 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.1941 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2705 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.8642 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.8852 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.2471 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.0204 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.4655 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.5132 -DE/DX = 0.0 ! ! A31 A(1,19,20) 132.512 -DE/DX = 0.0 ! ! A32 A(1,19,31) 114.3623 -DE/DX = 0.0 ! ! A33 A(20,19,31) 113.006 -DE/DX = 0.0 ! ! A34 A(19,20,21) 124.8585 -DE/DX = 0.0 ! ! A35 A(19,20,25) 116.4387 -DE/DX = 0.0 ! ! A36 A(21,20,25) 118.6202 -DE/DX = 0.0 ! ! A37 A(20,21,22) 120.0209 -DE/DX = 0.0 ! ! A38 A(20,21,30) 119.4692 -DE/DX = 0.0 ! ! A39 A(22,21,30) 120.5089 -DE/DX = 0.0 ! ! A40 A(21,22,23) 120.8618 -DE/DX = 0.0 ! ! A41 A(21,22,29) 119.249 -DE/DX = 0.0 ! ! A42 A(23,22,29) 119.8857 -DE/DX = 0.0 ! ! A43 A(22,23,24) 119.536 -DE/DX = 0.0 ! ! A44 A(22,23,28) 120.2698 -DE/DX = 0.0 ! ! A45 A(24,23,28) 120.1934 -DE/DX = 0.0 ! ! A46 A(23,24,25) 119.9063 -DE/DX = 0.0 ! ! A47 A(23,24,27) 120.2236 -DE/DX = 0.0 ! ! A48 A(25,24,27) 119.8629 -DE/DX = 0.0 ! ! A49 A(20,25,24) 121.0038 -DE/DX = 0.0 ! ! A50 A(20,25,26) 119.2684 -DE/DX = 0.0 ! ! A51 A(24,25,26) 119.7154 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 150.3806 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) -29.605 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -23.3222 -DE/DX = 0.0 ! ! D4 D(32,1,2,18) 156.6922 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 2.0459 -DE/DX = 0.0 ! ! D6 D(2,1,19,31) -173.6172 -DE/DX = 0.0 ! ! D7 D(32,1,19,20) 175.6855 -DE/DX = 0.0 ! ! D8 D(32,1,19,31) 0.0224 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 150.3004 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -23.409 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) -29.714 -DE/DX = 0.0 ! ! D12 D(18,2,3,17) 156.5766 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 2.0161 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -173.6353 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 175.6623 -DE/DX = 0.0 ! ! D16 D(17,3,4,16) 0.0108 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -145.6341 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 37.694 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 30.0623 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -146.6097 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.6714 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 1.6043 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -2.7816 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 178.494 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 178.6532 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.6912 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 2.0482 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.2961 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 1.9012 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.0644 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.38 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.3457 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.2593 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.3977 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.2901 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.3669 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.4515 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 178.8603 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) 179.8917 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.7965 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.4669 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.8811 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.783 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.565 -DE/DX = 0.0 ! ! D45 D(1,19,20,21) 37.8668 -DE/DX = 0.0 ! ! D46 D(1,19,20,25) -145.4941 -DE/DX = 0.0 ! ! D47 D(31,19,20,21) -146.4252 -DE/DX = 0.0 ! ! D48 D(31,19,20,25) 30.2139 -DE/DX = 0.0 ! ! D49 D(19,20,21,22) 178.6292 -DE/DX = 0.0 ! ! D50 D(19,20,21,30) -1.7301 -DE/DX = 0.0 ! ! D51 D(25,20,21,22) 2.0575 -DE/DX = 0.0 ! ! D52 D(25,20,21,30) -178.3017 -DE/DX = 0.0 ! ! D53 D(19,20,25,24) -179.6557 -DE/DX = 0.0 ! ! D54 D(19,20,25,26) 1.6287 -DE/DX = 0.0 ! ! D55 D(21,20,25,24) -2.7972 -DE/DX = 0.0 ! ! D56 D(21,20,25,26) 178.4873 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) -0.47 -DE/DX = 0.0 ! ! D58 D(20,21,22,29) -179.7818 -DE/DX = 0.0 ! ! D59 D(30,21,22,23) 179.8931 -DE/DX = 0.0 ! ! D60 D(30,21,22,29) 0.5813 -DE/DX = 0.0 ! ! D61 D(21,22,23,24) -0.4487 -DE/DX = 0.0 ! ! D62 D(21,22,23,28) 179.8851 -DE/DX = 0.0 ! ! D63 D(29,22,23,24) 178.8587 -DE/DX = 0.0 ! ! D64 D(29,22,23,28) -0.8075 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) -0.2682 -DE/DX = 0.0 ! ! D66 D(22,23,24,27) -179.2895 -DE/DX = 0.0 ! ! D67 D(28,23,24,25) 179.3983 -DE/DX = 0.0 ! ! D68 D(28,23,24,27) 0.3769 -DE/DX = 0.0 ! ! D69 D(23,24,25,20) 1.9166 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) -179.3735 -DE/DX = 0.0 ! ! D71 D(27,24,25,20) -179.0585 -DE/DX = 0.0 ! ! D72 D(27,24,25,26) -0.3486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494798 0.624388 0.600313 2 6 0 -0.715063 0.078501 1.961474 3 6 0 0.504036 -0.527946 2.549090 4 6 0 0.869896 -0.623398 3.852329 5 6 0 0.210901 -0.218577 5.100593 6 6 0 1.053150 0.229671 6.137793 7 6 0 0.529810 0.630070 7.364160 8 6 0 -0.846502 0.552798 7.592954 9 6 0 -1.686364 0.078198 6.583714 10 6 0 -1.170356 -0.310899 5.347055 11 1 0 -1.826184 -0.679668 4.569626 12 1 0 -2.756220 -0.001829 6.762026 13 1 0 -1.259237 0.855105 8.552593 14 1 0 1.195581 0.987164 8.146378 15 1 0 2.127380 0.281701 5.966439 16 1 0 1.874177 -1.022687 4.010065 17 1 0 1.245024 -0.856637 1.821411 18 8 0 -1.806240 0.124227 2.547652 19 6 0 -1.373549 0.742541 -0.426903 20 6 0 -2.802417 0.427575 -0.551634 21 6 0 -3.759756 0.623364 0.459415 22 6 0 -5.099515 0.314406 0.221533 23 6 0 -5.511216 -0.181069 -1.017086 24 6 0 -4.570267 -0.360886 -2.034359 25 6 0 -3.234324 -0.040674 -1.808709 26 1 0 -2.505349 -0.172397 -2.607009 27 1 0 -4.880529 -0.735205 -3.007114 28 1 0 -6.557617 -0.420450 -1.191402 29 1 0 -5.830003 0.474120 1.011260 30 1 0 -3.447279 1.008630 1.420880 31 1 0 -0.927372 1.080062 -1.364933 32 1 0 0.540132 0.877036 0.372955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482993 0.000000 3 C 2.474525 1.482995 0.000000 4 C 3.740984 2.565169 1.356981 0.000000 5 C 4.632614 3.286295 2.586852 1.468440 0.000000 6 C 5.763299 4.537738 3.708679 2.446355 1.409288 7 C 6.841015 5.571621 4.952431 3.744302 2.438369 8 C 7.001846 5.652947 5.332217 4.280390 2.815136 9 C 6.125294 4.723190 4.630708 3.806201 2.426384 10 C 4.884946 3.438180 3.267921 2.548429 1.406107 11 H 4.385043 2.934599 3.087963 2.790436 2.155052 12 H 6.593397 5.217095 5.353028 4.690566 3.407514 13 H 7.992268 6.658985 6.408120 5.367649 3.902614 14 H 7.741581 6.536762 5.839814 4.597699 3.420557 15 H 5.982353 4.915335 3.868986 2.621055 2.161679 16 H 4.466688 3.480446 2.063129 1.092196 2.145304 17 H 2.590655 2.176245 1.089320 2.078401 3.497079 18 O 2.400452 1.239501 2.400564 3.069663 3.271679 19 C 1.356959 2.564936 3.741122 5.021022 5.829875 20 C 2.586663 3.285515 4.632509 5.829693 6.437800 21 C 3.267997 3.438490 4.885917 5.873667 6.165673 22 C 4.630657 4.722972 6.125917 7.049541 7.231170 23 C 5.331903 5.651750 7.001513 8.038995 8.376755 24 C 4.951941 5.569770 6.839917 8.019812 8.589957 25 C 3.708194 4.535985 5.762220 7.016519 7.722673 26 H 3.868345 4.913156 5.980649 7.301967 8.172348 27 H 5.839235 6.534531 7.740020 8.951640 9.587726 28 H 6.407785 6.657703 7.991857 8.980443 9.243527 29 H 5.353118 5.217473 6.594627 7.359678 7.327687 30 H 3.088384 2.936389 4.387119 5.216652 5.331848 31 H 2.063239 3.480400 4.467012 5.775100 6.692171 32 H 1.089313 2.176365 2.590529 3.803431 4.864084 6 7 8 9 10 6 C 0.000000 7 C 1.392186 0.000000 8 C 2.414660 1.397338 0.000000 9 C 2.779699 2.413522 1.396130 0.000000 10 C 2.421045 2.800839 2.427945 1.395345 0.000000 11 H 3.402441 3.882724 3.408704 2.156492 1.081895 12 H 3.867113 3.399979 2.155244 1.087563 2.147705 13 H 3.401405 2.159560 1.087494 2.159283 3.412175 14 H 2.151394 1.087488 2.159874 3.402021 3.888294 15 H 1.089054 2.151096 3.400444 3.868731 3.407326 16 H 2.601866 3.973522 4.766691 4.529135 3.400494 17 H 4.455113 5.783070 6.298548 5.669787 4.308370 18 O 4.590898 5.376966 5.153625 4.038104 2.903505 19 C 7.017630 8.020979 8.039397 7.048968 5.872786 20 C 7.723535 8.590957 8.377088 7.230548 6.164698 21 C 7.454062 8.128711 7.705804 6.488698 5.609534 22 C 8.536076 9.099784 8.513683 7.223762 6.488472 23 C 9.718636 10.363263 9.819924 8.512865 7.704688 24 C 9.937587 10.738946 10.362742 9.098399 8.126941 25 C 9.033405 9.937813 9.718291 8.534815 7.452378 26 H 9.449662 10.453724 10.359388 9.230542 8.066506 27 H 10.943896 11.777058 11.414630 10.141415 9.150823 28 H 10.586006 11.159429 10.522783 9.188589 8.472662 29 H 8.585970 8.990600 8.255918 6.955483 6.413087 30 H 6.565813 7.161224 6.713146 5.533658 4.726562 31 H 7.806185 8.861318 8.973756 8.047409 6.858907 32 H 5.823712 6.995573 7.359094 6.645972 5.392460 11 12 13 14 15 11 H 0.000000 12 H 2.476096 0.000000 13 H 4.305923 2.486247 0.000000 14 H 4.970166 4.302473 2.491702 0.000000 15 H 4.301858 4.956097 4.299552 2.473471 0.000000 16 H 3.758117 5.482337 5.829145 4.648556 2.364940 17 H 4.125085 6.414853 7.383101 6.588418 4.388123 18 O 2.176012 4.321956 6.073937 6.411032 5.214046 19 C 5.214678 7.358435 8.980929 8.953291 7.303677 20 C 5.329758 7.326400 9.243978 9.589189 8.173705 21 C 4.725509 6.412555 8.473832 9.152984 8.068607 22 C 5.532521 6.954788 9.189485 10.143175 9.232173 23 C 6.711141 8.254496 10.522914 11.415558 10.360112 24 C 7.158508 8.988664 11.159082 11.777506 10.453907 25 C 6.563104 8.584147 10.585837 10.944599 9.450117 26 H 7.226526 9.373945 11.275870 11.431395 9.755633 27 H 8.169401 10.024302 12.217597 12.817412 11.431078 28 H 7.459430 8.825127 11.164466 12.218330 11.276385 29 H 5.479394 6.538041 8.826594 10.026562 9.376074 30 H 3.923379 5.479638 7.461396 8.172449 7.229616 31 H 6.254879 8.400157 9.925626 9.745799 7.982350 32 H 5.063085 7.242829 8.375242 7.801784 5.844728 16 17 18 19 20 16 H 0.000000 17 H 2.283334 0.000000 18 O 4.123049 3.286295 0.000000 19 C 5.774984 3.803842 3.068796 0.000000 20 C 6.692002 4.864394 3.269550 1.468478 0.000000 21 C 6.859869 5.393817 2.902774 2.548283 1.406076 22 C 8.048178 6.647114 4.036416 3.806126 2.426366 23 C 8.973550 7.359364 5.150476 4.280381 2.815081 24 C 8.860243 6.995023 5.373081 3.744392 2.438327 25 C 7.805079 5.823068 4.587427 2.446486 1.409268 26 H 7.980533 5.843319 5.210303 2.621248 2.161662 27 H 9.744204 7.800757 6.406661 4.597840 3.420525 28 H 9.925376 8.375471 6.070648 5.367640 3.902559 29 H 8.401646 7.244534 4.321295 4.690452 3.407503 30 H 6.256837 5.065309 2.178254 2.790244 2.155059 31 H 6.415671 4.315425 4.122420 1.092197 2.145458 32 H 4.314765 2.366542 3.286562 2.078470 3.497072 21 22 23 24 25 21 C 0.000000 22 C 1.395348 0.000000 23 C 2.427916 1.396127 0.000000 24 C 2.800818 2.413540 1.397342 0.000000 25 C 2.421035 2.779731 2.414666 1.392192 0.000000 26 H 3.407305 3.868763 3.400466 2.151126 1.089054 27 H 3.888273 3.402030 2.159872 1.087488 2.151404 28 H 3.412150 2.159273 1.087494 2.159556 3.401407 29 H 2.147726 1.087561 2.155245 3.399994 3.867141 30 H 1.081891 2.156447 3.408650 3.882699 3.402445 31 H 3.399885 4.528784 4.766873 3.974311 2.602886 32 H 4.308232 5.669665 6.298461 5.783061 4.455151 26 27 28 29 30 26 H 0.000000 27 H 2.473524 0.000000 28 H 4.299576 2.491688 0.000000 29 H 4.956125 4.302476 2.486241 0.000000 30 H 4.301853 4.970141 4.305867 2.476058 0.000000 31 H 2.366731 4.649667 5.829349 5.481719 3.757098 32 H 4.388217 6.588456 7.383002 6.414701 4.124912 31 32 31 H 0.000000 32 H 2.283647 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091605 1.893290 -0.583000 2 6 0 0.000412 1.075867 0.000426 3 6 0 -1.091638 1.893622 0.581783 4 6 0 -2.412057 1.602139 0.695495 5 6 0 -3.200926 0.415693 0.340041 6 6 0 -4.515800 0.648558 -0.110483 7 6 0 -5.349669 -0.407980 -0.466252 8 6 0 -4.898314 -1.724456 -0.340858 9 6 0 -3.609049 -1.967450 0.136562 10 6 0 -2.762704 -0.912923 0.481032 11 1 0 -1.765347 -1.107792 0.852248 12 1 0 -3.258497 -2.990248 0.253992 13 1 0 -5.549236 -2.553612 -0.608149 14 1 0 -6.355894 -0.206183 -0.826003 15 1 0 -4.874404 1.672982 -0.199915 16 1 0 -3.024871 2.426474 1.066740 17 1 0 -0.800415 2.902807 0.870489 18 8 0 0.001279 -0.163633 0.002174 19 6 0 2.411985 1.601882 -0.697086 20 6 0 3.200792 0.415656 -0.340605 21 6 0 2.763321 -0.912994 -0.483287 22 6 0 3.609486 -1.967461 -0.138174 23 6 0 4.897873 -1.724280 0.341506 24 6 0 5.348509 -0.407717 0.468596 25 6 0 4.514863 0.648752 0.112078 26 1 0 4.872917 1.673261 0.202725 27 1 0 6.354076 -0.205800 0.830114 28 1 0 5.548642 -2.553365 0.609388 29 1 0 3.259549 -2.990313 -0.256940 30 1 0 1.766587 -1.108035 -0.856069 31 1 0 3.024632 2.425728 -1.069694 32 1 0 0.799877 2.901964 -0.872952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0589951 0.1715977 0.1516171 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54415 -11.33538 -11.26706 -11.26705 -11.24421 Alpha occ. eigenvalues -- -11.24420 -11.23949 -11.23948 -11.23940 -11.23938 Alpha occ. eigenvalues -- -11.23756 -11.23754 -11.23366 -11.23365 -11.23034 Alpha occ. eigenvalues -- -11.23033 -11.22893 -11.22891 -1.36417 -1.15174 Alpha occ. eigenvalues -- -1.15172 -1.08617 -1.07119 -1.01711 -1.00874 Alpha occ. eigenvalues -- -1.00802 -0.98960 -0.90726 -0.84948 -0.82196 Alpha occ. eigenvalues -- -0.81994 -0.81069 -0.76009 -0.71820 -0.70213 Alpha occ. eigenvalues -- -0.68747 -0.65908 -0.65065 -0.63045 -0.62415 Alpha occ. eigenvalues -- -0.61994 -0.60479 -0.59299 -0.58681 -0.57979 Alpha occ. eigenvalues -- -0.57601 -0.54972 -0.53920 -0.52297 -0.50052 Alpha occ. eigenvalues -- -0.49706 -0.49574 -0.49136 -0.48337 -0.48284 Alpha occ. eigenvalues -- -0.40742 -0.40041 -0.39288 -0.32890 -0.32795 Alpha occ. eigenvalues -- -0.31336 -0.30424 Alpha virt. eigenvalues -- 0.06096 0.10685 0.14703 0.14886 0.16045 Alpha virt. eigenvalues -- 0.20511 0.22952 0.24037 0.25215 0.26093 Alpha virt. eigenvalues -- 0.29001 0.29165 0.31410 0.31635 0.31701 Alpha virt. eigenvalues -- 0.32115 0.33119 0.34305 0.36051 0.36193 Alpha virt. eigenvalues -- 0.37388 0.37671 0.39841 0.40025 0.43358 Alpha virt. eigenvalues -- 0.46973 0.47541 0.47951 0.48480 0.50029 Alpha virt. eigenvalues -- 0.50382 0.51232 0.51907 0.53682 0.55985 Alpha virt. eigenvalues -- 0.59850 0.61014 0.64473 0.67392 0.68723 Alpha virt. eigenvalues -- 0.71525 0.73436 0.74583 0.74784 0.75888 Alpha virt. eigenvalues -- 0.76584 0.76895 0.77326 0.78058 0.78407 Alpha virt. eigenvalues -- 0.79136 0.79516 0.81430 0.82610 0.82829 Alpha virt. eigenvalues -- 0.82857 0.83605 0.83830 0.84058 0.84226 Alpha virt. eigenvalues -- 0.84262 0.84546 0.84956 0.85022 0.86748 Alpha virt. eigenvalues -- 0.87342 0.89035 0.91115 0.91524 0.92394 Alpha virt. eigenvalues -- 0.93514 0.95691 0.97827 0.98775 0.99832 Alpha virt. eigenvalues -- 1.01182 1.02459 1.07283 1.09307 1.10444 Alpha virt. eigenvalues -- 1.10566 1.10806 1.11186 1.11543 1.11587 Alpha virt. eigenvalues -- 1.13031 1.13092 1.14721 1.14724 1.15470 Alpha virt. eigenvalues -- 1.15830 1.16223 1.16778 1.17375 1.18532 Alpha virt. eigenvalues -- 1.20463 1.21332 1.21528 1.22046 1.25511 Alpha virt. eigenvalues -- 1.25726 1.26867 1.26985 1.31310 1.31876 Alpha virt. eigenvalues -- 1.33288 1.34223 1.34567 1.37572 1.37952 Alpha virt. eigenvalues -- 1.39669 1.42599 1.43136 1.43270 1.47097 Alpha virt. eigenvalues -- 1.49225 1.49755 1.49827 1.51215 1.51947 Alpha virt. eigenvalues -- 1.62428 1.62758 1.65805 1.67398 1.70257 Alpha virt. eigenvalues -- 1.70623 1.70829 1.71819 1.74288 1.74819 Alpha virt. eigenvalues -- 1.76113 1.76354 1.77048 1.77497 1.78313 Alpha virt. eigenvalues -- 1.79676 1.79863 1.80676 1.84257 1.85963 Alpha virt. eigenvalues -- 1.91886 2.00185 2.02008 2.04613 2.07469 Alpha virt. eigenvalues -- 2.08842 2.10462 2.11586 2.11748 2.13645 Alpha virt. eigenvalues -- 2.17484 2.17996 2.19094 2.21768 2.23136 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4.75978 Alpha virt. eigenvalues -- 4.76027 4.83811 4.87625 5.02488 5.14629 Alpha virt. eigenvalues -- 5.16124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226360 0.370537 -0.109996 0.003462 -0.000040 -0.000002 2 C 0.370537 4.296083 0.370489 -0.035007 -0.000660 0.000063 3 C -0.109996 0.370489 5.226456 0.598891 -0.045580 0.001547 4 C 0.003462 -0.035007 0.598891 4.894022 0.389546 -0.045857 5 C -0.000040 -0.000660 -0.045580 0.389546 4.775498 0.538940 6 C -0.000002 0.000063 0.001547 -0.045857 0.538940 4.937811 7 C 0.000000 0.000003 -0.000130 0.003256 -0.039708 0.548926 8 C 0.000000 -0.000002 0.000021 0.000070 -0.026513 -0.046570 9 C 0.000001 -0.000033 -0.000038 0.003861 -0.042569 -0.036820 10 C -0.000055 0.001048 -0.004080 -0.036804 0.563758 -0.038481 11 H 0.000208 -0.001745 0.000843 -0.002077 -0.023140 0.002746 12 H 0.000000 0.000001 0.000001 -0.000107 0.001840 0.000317 13 H 0.000000 0.000000 0.000000 0.000003 0.000196 0.002515 14 H 0.000000 0.000000 0.000001 -0.000109 0.001866 -0.029527 15 H 0.000000 0.000005 0.000245 -0.000718 -0.038106 0.379968 16 H -0.000122 0.002054 -0.039467 0.390682 -0.042187 -0.002227 17 H 0.003583 -0.033728 0.379482 -0.029842 0.002016 -0.000097 18 O -0.072099 0.532895 -0.072124 -0.000447 -0.000394 0.000076 19 C 0.598952 -0.035029 0.003460 -0.000111 0.000000 0.000000 20 C -0.045670 -0.000651 -0.000039 0.000000 0.000000 0.000000 21 C -0.004061 0.001048 -0.000055 -0.000003 0.000000 0.000000 22 C -0.000037 -0.000033 0.000001 0.000000 0.000000 0.000000 23 C 0.000021 -0.000002 0.000000 0.000000 0.000000 0.000000 24 C -0.000130 0.000003 0.000000 0.000000 0.000000 0.000000 25 C 0.001539 0.000064 -0.000002 0.000000 0.000000 0.000000 26 H 0.000245 0.000005 0.000000 0.000000 0.000000 0.000000 27 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 30 H 0.000846 -0.001719 0.000206 -0.000002 0.000000 0.000000 31 H -0.039479 0.002053 -0.000122 0.000001 0.000000 0.000000 32 H 0.379496 -0.033729 0.003595 -0.000001 0.000005 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000001 -0.000055 0.000208 0.000000 2 C 0.000003 -0.000002 -0.000033 0.001048 -0.001745 0.000001 3 C -0.000130 0.000021 -0.000038 -0.004080 0.000843 0.000001 4 C 0.003256 0.000070 0.003861 -0.036804 -0.002077 -0.000107 5 C -0.039708 -0.026513 -0.042569 0.563758 -0.023140 0.001840 6 C 0.548926 -0.046570 -0.036820 -0.038481 0.002746 0.000317 7 C 4.899534 0.547134 -0.042665 -0.034881 -0.000014 0.002381 8 C 0.547134 4.888299 0.546245 -0.044206 0.002171 -0.030999 9 C -0.042665 0.546245 4.928704 0.529303 -0.026629 0.381944 10 C -0.034881 -0.044206 0.529303 4.915147 0.367738 -0.027486 11 H -0.000014 0.002171 -0.026629 0.367738 0.397494 -0.001105 12 H 0.002381 -0.030999 0.381944 -0.027486 -0.001105 0.470545 13 H -0.030218 0.381390 -0.029488 0.002292 -0.000081 -0.001407 14 H 0.381900 -0.029439 0.002380 0.000197 0.000008 -0.000106 15 H -0.027729 0.002430 0.000088 0.002668 -0.000091 0.000010 16 H 0.000176 0.000006 -0.000090 0.002083 -0.000047 0.000002 17 H 0.000002 0.000000 0.000002 0.000011 -0.000030 0.000000 18 O -0.000004 0.000004 0.000185 -0.015369 0.012907 -0.000020 19 C 0.000000 0.000000 0.000000 -0.000003 -0.000002 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 -0.000010 0.000021 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000001 0.000021 0.000014 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000001 -0.000003 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000122 0.003583 -0.072099 2 C 0.000000 0.000000 0.000005 0.002054 -0.033728 0.532895 3 C 0.000000 0.000001 0.000245 -0.039467 0.379482 -0.072124 4 C 0.000003 -0.000109 -0.000718 0.390682 -0.029842 -0.000447 5 C 0.000196 0.001866 -0.038106 -0.042187 0.002016 -0.000394 6 C 0.002515 -0.029527 0.379968 -0.002227 -0.000097 0.000076 7 C -0.030218 0.381900 -0.027729 0.000176 0.000002 -0.000004 8 C 0.381390 -0.029439 0.002430 0.000006 0.000000 0.000004 9 C -0.029488 0.002380 0.000088 -0.000090 0.000002 0.000185 10 C 0.002292 0.000197 0.002668 0.002083 0.000011 -0.015369 11 H -0.000081 0.000008 -0.000091 -0.000047 -0.000030 0.012907 12 H -0.001407 -0.000106 0.000010 0.000002 0.000000 -0.000020 13 H 0.471940 -0.001365 -0.000104 0.000000 0.000000 0.000000 14 H -0.001365 0.474102 -0.001558 -0.000006 0.000000 0.000000 15 H -0.000104 -0.001558 0.477773 0.002968 -0.000018 0.000000 16 H 0.000000 -0.000006 0.002968 0.486827 -0.003992 -0.000030 17 H 0.000000 0.000000 -0.000018 -0.003992 0.478456 0.002029 18 O 0.000000 0.000000 0.000000 -0.000030 0.002029 8.215817 19 C 0.000000 0.000000 0.000000 0.000001 -0.000001 -0.000483 20 C 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000372 21 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.015367 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000177 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000078 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000020 30 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.012847 31 H 0.000000 0.000000 0.000000 0.000000 -0.000014 -0.000030 32 H 0.000000 0.000000 0.000000 -0.000014 0.000877 0.002030 19 20 21 22 23 24 1 C 0.598952 -0.045670 -0.004061 -0.000037 0.000021 -0.000130 2 C -0.035029 -0.000651 0.001048 -0.000033 -0.000002 0.000003 3 C 0.003460 -0.000039 -0.000055 0.000001 0.000000 0.000000 4 C -0.000111 0.000000 -0.000003 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000003 0.000000 -0.000010 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000021 -0.000001 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000001 0.000005 -0.000001 0.000000 0.000000 0.000000 18 O -0.000483 -0.000372 -0.015367 0.000177 0.000004 -0.000004 19 C 4.894145 0.389521 -0.036782 0.003859 0.000070 0.003255 20 C 0.389521 4.775599 0.563692 -0.042545 -0.026532 -0.039693 21 C -0.036782 0.563692 4.914405 0.529407 -0.044197 -0.034895 22 C 0.003859 -0.042545 0.529407 4.928607 0.546258 -0.042659 23 C 0.000070 -0.026532 -0.044197 0.546258 4.888310 0.547130 24 C 0.003255 -0.039693 -0.034895 -0.042659 0.547130 4.899521 25 C -0.045894 0.538940 -0.038438 -0.036824 -0.046564 0.548924 26 H -0.000711 -0.038109 0.002668 0.000088 0.002430 -0.027725 27 H -0.000109 0.001867 0.000197 0.002380 -0.029441 0.381901 28 H 0.000003 0.000196 0.002294 -0.029491 0.381391 -0.030220 29 H -0.000107 0.001843 -0.027489 0.381942 -0.031000 0.002382 30 H -0.002086 -0.023179 0.367861 -0.026649 0.002174 -0.000013 31 H 0.390656 -0.042132 0.002081 -0.000090 0.000006 0.000174 32 H -0.029866 0.002018 0.000011 0.000002 0.000000 0.000002 25 26 27 28 29 30 1 C 0.001539 0.000245 0.000001 0.000000 0.000001 0.000846 2 C 0.000064 0.000005 0.000000 0.000000 0.000001 -0.001719 3 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000206 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000021 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 18 O 0.000078 0.000000 0.000000 0.000000 -0.000020 0.012847 19 C -0.045894 -0.000711 -0.000109 0.000003 -0.000107 -0.002086 20 C 0.538940 -0.038109 0.001867 0.000196 0.001843 -0.023179 21 C -0.038438 0.002668 0.000197 0.002294 -0.027489 0.367861 22 C -0.036824 0.000088 0.002380 -0.029491 0.381942 -0.026649 23 C -0.046564 0.002430 -0.029441 0.381391 -0.031000 0.002174 24 C 0.548924 -0.027725 0.381901 -0.030220 0.002382 -0.000013 25 C 4.937774 0.379972 -0.029529 0.002516 0.000317 0.002748 26 H 0.379972 0.477778 -0.001558 -0.000104 0.000010 -0.000091 27 H -0.029529 -0.001558 0.474111 -0.001365 -0.000106 0.000008 28 H 0.002516 -0.000104 -0.001365 0.471954 -0.001408 -0.000081 29 H 0.000317 0.000010 -0.000106 -0.001408 0.470570 -0.001110 30 H 0.002748 -0.000091 0.000008 -0.000081 -0.001110 0.397963 31 H -0.002239 0.002959 -0.000006 0.000000 0.000002 -0.000047 32 H -0.000097 -0.000018 0.000000 0.000000 0.000000 -0.000030 31 32 1 C -0.039479 0.379496 2 C 0.002053 -0.033729 3 C -0.000122 0.003595 4 C 0.000001 -0.000001 5 C 0.000000 0.000005 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 -0.000001 11 H 0.000000 -0.000003 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000014 17 H -0.000014 0.000877 18 O -0.000030 0.002030 19 C 0.390656 -0.029866 20 C -0.042132 0.002018 21 C 0.002081 0.000011 22 C -0.000090 0.000002 23 C 0.000006 0.000000 24 C 0.000174 0.000002 25 C -0.002239 -0.000097 26 H 0.002959 -0.000018 27 H -0.000006 0.000000 28 H 0.000000 0.000000 29 H 0.000002 0.000000 30 H -0.000047 -0.000030 31 H 0.486784 -0.003986 32 H -0.003986 0.478447 Mulliken charges: 1 1 C -0.313560 2 C 0.565988 3 C -0.313605 4 C -0.132709 5 C -0.014767 6 C -0.213329 7 C -0.207963 8 C -0.190042 9 C -0.214380 10 C -0.182890 11 H 0.270816 12 H 0.204188 13 H 0.204327 14 H 0.201656 15 H 0.202171 16 H 0.203384 17 H 0.201263 18 O -0.602287 19 C -0.132740 20 C -0.014760 21 C -0.182388 22 C -0.214393 23 C -0.190060 24 C -0.207952 25 C -0.213285 26 H 0.202163 27 H 0.201649 28 H 0.204315 29 H 0.204172 30 H 0.270324 31 H 0.203431 32 H 0.201262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.112297 2 C 0.565988 3 C -0.112342 4 C 0.070675 5 C -0.014767 6 C -0.011158 7 C -0.006307 8 C 0.014284 9 C -0.010192 10 C 0.087926 18 O -0.602287 19 C 0.070690 20 C -0.014760 21 C 0.087937 22 C -0.010220 23 C 0.014256 24 C -0.006303 25 C -0.011122 Electronic spatial extent (au): = 6798.1218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 1.9065 Z= -0.0051 Tot= 1.9065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2179 YY= -89.6010 ZZ= -110.8524 XY= 0.0010 XZ= 3.3761 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6726 YY= 6.2894 ZZ= -14.9620 XY= 0.0010 XZ= 3.3761 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1159 YYY= -4.8461 ZZZ= 0.0039 XYY= -0.0006 XXY= 1.1152 XXZ= 0.0767 XZZ= 0.0511 YZZ= 2.7867 YYZ= -0.0150 XYZ= -11.6027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7242.1186 YYYY= -1205.9018 ZZZZ= -257.6029 XXXY= 0.0231 XXXZ= 278.1793 YYYX= -0.0343 YYYZ= 0.0174 ZZZX= 1.2175 ZZZY= -0.0175 XXYY= -1363.7135 XXZZ= -1479.7027 YYZZ= -270.7796 XXYZ= 0.0228 YYXZ= -2.1251 ZZXY= 0.0105 N-N= 1.104081697567D+03 E-N=-3.903128382126D+03 KE= 7.251155989660D+02 1\1\GINC-COMPUTE-0-1\FOpt\RMP2-FC\6-31G(d)\C17H14O1\ZDANOVSKAIA\19-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\cis,cis dibenzyli deneacetone\\0,1\C,-0.4947976991,0.6243877579,0.6003134614\C,-0.715063 1423,0.0785009587,1.9614741679\C,0.5040361592,-0.5279461291,2.54908977 74\C,0.8698962015,-0.6233979979,3.852329138\C,0.2109014644,-0.21857695 22,5.1005928822\C,1.0531498371,0.2296708898,6.1377925841\C,0.529810230 3,0.6300696463,7.3641604522\C,-0.8465021439,0.5527983355,7.5929544532\ C,-1.6863640068,0.0781983757,6.5837137271\C,-1.1703555237,-0.310899047 5,5.3470549116\H,-1.8261843985,-0.6796681463,4.5696264763\H,-2.7562203 994,-0.0018289698,6.7620261576\H,-1.2592365881,0.8551045521,8.55259258 1\H,1.1955809391,0.9871641521,8.1463778444\H,2.1273795266,0.2817010382 ,5.9664392273\H,1.8741766873,-1.0226871419,4.0100653137\H,1.245024287, -0.8566369837,1.8214109798\O,-1.8062403546,0.1242270592,2.5476515306\C ,-1.3735488625,0.7425405352,-0.4269031665\C,-2.8024173741,0.427574705, -0.551633836\C,-3.7597561341,0.6233638068,0.4594147204\C,-5.0995151889 ,0.3144056734,0.2215334453\C,-5.5112159498,-0.1810692215,-1.0170856091 \C,-4.5702672743,-0.3608857508,-2.0343590913\C,-3.2343241406,-0.040674 1081,-1.8087085854\H,-2.5053485945,-0.172396588,-2.6070085911\H,-4.880 5291432,-0.7352053289,-3.0071144068\H,-6.5576167687,-0.4204496335,-1.1 914016662\H,-5.8300026824,0.4741199487,1.011259549\H,-3.4472785213,1.0 086296789,1.4208799102\H,-0.92737171,1.0800617289,-1.3649333151\H,0.54 01316605,0.8770364708,0.3729553722\\Version=EM64L-G09RevD.01\State=1-A \HF=-726.7336699\MP2=-729.0571995\RMSD=4.938e-09\RMSF=2.938e-06\Dipole =0.5628648,-0.0228819,-0.3026489\PG=C01 [X(C17H14O1)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 14 hours 2 minutes 26.3 seconds. File lengths (MBytes): RWF= 12794 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 19 15:44:48 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-13362/200876/Gau-7213.chk" ---------------------------- cis,cis dibenzylideneacetone ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4947976991,0.6243877579,0.6003134614 C,0,-0.7150631423,0.0785009587,1.9614741679 C,0,0.5040361592,-0.5279461291,2.5490897774 C,0,0.8698962015,-0.6233979979,3.852329138 C,0,0.2109014644,-0.2185769522,5.1005928822 C,0,1.0531498371,0.2296708898,6.1377925841 C,0,0.5298102303,0.6300696463,7.3641604522 C,0,-0.8465021439,0.5527983355,7.5929544532 C,0,-1.6863640068,0.0781983757,6.5837137271 C,0,-1.1703555237,-0.3108990475,5.3470549116 H,0,-1.8261843985,-0.6796681463,4.5696264763 H,0,-2.7562203994,-0.0018289698,6.7620261576 H,0,-1.2592365881,0.8551045521,8.552592581 H,0,1.1955809391,0.9871641521,8.1463778444 H,0,2.1273795266,0.2817010382,5.9664392273 H,0,1.8741766873,-1.0226871419,4.0100653137 H,0,1.245024287,-0.8566369837,1.8214109798 O,0,-1.8062403546,0.1242270592,2.5476515306 C,0,-1.3735488625,0.7425405352,-0.4269031665 C,0,-2.8024173741,0.427574705,-0.551633836 C,0,-3.7597561341,0.6233638068,0.4594147204 C,0,-5.0995151889,0.3144056734,0.2215334453 C,0,-5.5112159498,-0.1810692215,-1.0170856091 C,0,-4.5702672743,-0.3608857508,-2.0343590913 C,0,-3.2343241406,-0.0406741081,-1.8087085854 H,0,-2.5053485945,-0.172396588,-2.6070085911 H,0,-4.8805291432,-0.7352053289,-3.0071144068 H,0,-6.5576167687,-0.4204496335,-1.1914016662 H,0,-5.8300026824,0.4741199487,1.011259549 H,0,-3.4472785213,1.0086296789,1.4208799102 H,0,-0.92737171,1.0800617289,-1.3649333151 H,0,0.5401316605,0.8770364708,0.3729553722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.483 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.357 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.483 calculate D2E/DX2 analytically ! ! R5 R(2,18) 1.2395 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.357 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.0893 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4684 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4093 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4061 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3922 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3973 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3961 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0875 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3953 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0819 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4685 calculate D2E/DX2 analytically ! ! R22 R(19,31) 1.0922 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4061 calculate D2E/DX2 analytically ! ! R24 R(20,25) 1.4093 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.3953 calculate D2E/DX2 analytically ! ! R26 R(21,30) 1.0819 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.3961 calculate D2E/DX2 analytically ! ! R28 R(22,29) 1.0876 calculate D2E/DX2 analytically ! ! R29 R(23,24) 1.3973 calculate D2E/DX2 analytically ! ! R30 R(23,28) 1.0875 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.3922 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.0875 calculate D2E/DX2 analytically ! ! R33 R(25,26) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 129.1 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 114.712 calculate D2E/DX2 analytically ! ! A3 A(19,1,32) 115.9167 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.0861 calculate D2E/DX2 analytically ! ! A5 A(1,2,18) 123.452 calculate D2E/DX2 analytically ! ! A6 A(3,2,18) 123.4619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 129.1198 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 114.7012 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 115.9083 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 132.5325 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 114.3512 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 112.996 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.43 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 124.8715 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 118.6176 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 121.0063 calculate D2E/DX2 analytically ! ! A17 A(5,6,15) 119.2685 calculate D2E/DX2 analytically ! ! A18 A(7,6,15) 119.713 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.9064 calculate D2E/DX2 analytically ! ! A20 A(6,7,14) 119.8624 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 120.2241 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 119.5346 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 120.1941 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 120.2705 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.8642 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 119.8852 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 119.2471 calculate D2E/DX2 analytically ! ! A28 A(5,10,9) 120.0204 calculate D2E/DX2 analytically ! ! A29 A(5,10,11) 119.4655 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 120.5132 calculate D2E/DX2 analytically ! ! A31 A(1,19,20) 132.512 calculate D2E/DX2 analytically ! ! A32 A(1,19,31) 114.3623 calculate D2E/DX2 analytically ! ! A33 A(20,19,31) 113.006 calculate D2E/DX2 analytically ! ! A34 A(19,20,21) 124.8585 calculate D2E/DX2 analytically ! ! A35 A(19,20,25) 116.4387 calculate D2E/DX2 analytically ! ! A36 A(21,20,25) 118.6202 calculate D2E/DX2 analytically ! ! A37 A(20,21,22) 120.0209 calculate D2E/DX2 analytically ! ! A38 A(20,21,30) 119.4692 calculate D2E/DX2 analytically ! ! A39 A(22,21,30) 120.5089 calculate D2E/DX2 analytically ! ! A40 A(21,22,23) 120.8618 calculate D2E/DX2 analytically ! ! A41 A(21,22,29) 119.249 calculate D2E/DX2 analytically ! ! A42 A(23,22,29) 119.8857 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 119.536 calculate D2E/DX2 analytically ! ! A44 A(22,23,28) 120.2698 calculate D2E/DX2 analytically ! ! A45 A(24,23,28) 120.1934 calculate D2E/DX2 analytically ! ! A46 A(23,24,25) 119.9063 calculate D2E/DX2 analytically ! ! A47 A(23,24,27) 120.2236 calculate D2E/DX2 analytically ! ! A48 A(25,24,27) 119.8629 calculate D2E/DX2 analytically ! ! A49 A(20,25,24) 121.0038 calculate D2E/DX2 analytically ! ! A50 A(20,25,26) 119.2684 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 119.7154 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 150.3806 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,18) -29.605 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -23.3222 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,18) 156.6922 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,20) 2.0459 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,31) -173.6172 calculate D2E/DX2 analytically ! ! D7 D(32,1,19,20) 175.6855 calculate D2E/DX2 analytically ! ! D8 D(32,1,19,31) 0.0224 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 150.3004 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -23.409 calculate D2E/DX2 analytically ! ! D11 D(18,2,3,4) -29.714 calculate D2E/DX2 analytically ! ! D12 D(18,2,3,17) 156.5766 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 2.0161 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -173.6353 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 175.6623 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,16) 0.0108 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -145.6341 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 37.694 calculate D2E/DX2 analytically ! ! D19 D(16,4,5,6) 30.0623 calculate D2E/DX2 analytically ! ! D20 D(16,4,5,10) -146.6097 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) -179.6714 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,15) 1.6043 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,7) -2.7816 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,15) 178.494 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,9) 178.6532 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,11) -1.6912 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,9) 2.0482 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) -178.2961 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 1.9012 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,14) -179.0644 calculate D2E/DX2 analytically ! ! D31 D(15,6,7,8) -179.38 calculate D2E/DX2 analytically ! ! D32 D(15,6,7,14) -0.3457 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -0.2593 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,13) 179.3977 calculate D2E/DX2 analytically ! ! D35 D(14,7,8,9) -179.2901 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,13) 0.3669 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) -0.4515 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,12) 178.8603 calculate D2E/DX2 analytically ! ! D39 D(13,8,9,10) 179.8917 calculate D2E/DX2 analytically ! ! D40 D(13,8,9,12) -0.7965 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,5) -0.4669 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 179.8811 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,5) -179.783 calculate D2E/DX2 analytically ! ! D44 D(12,9,10,11) 0.565 calculate D2E/DX2 analytically ! ! D45 D(1,19,20,21) 37.8668 calculate D2E/DX2 analytically ! ! D46 D(1,19,20,25) -145.4941 calculate D2E/DX2 analytically ! ! D47 D(31,19,20,21) -146.4252 calculate D2E/DX2 analytically ! ! D48 D(31,19,20,25) 30.2139 calculate D2E/DX2 analytically ! ! D49 D(19,20,21,22) 178.6292 calculate D2E/DX2 analytically ! ! D50 D(19,20,21,30) -1.7301 calculate D2E/DX2 analytically ! ! D51 D(25,20,21,22) 2.0575 calculate D2E/DX2 analytically ! ! D52 D(25,20,21,30) -178.3017 calculate D2E/DX2 analytically ! ! D53 D(19,20,25,24) -179.6557 calculate D2E/DX2 analytically ! ! D54 D(19,20,25,26) 1.6287 calculate D2E/DX2 analytically ! ! D55 D(21,20,25,24) -2.7972 calculate D2E/DX2 analytically ! ! D56 D(21,20,25,26) 178.4873 calculate D2E/DX2 analytically ! ! D57 D(20,21,22,23) -0.47 calculate D2E/DX2 analytically ! ! D58 D(20,21,22,29) -179.7818 calculate D2E/DX2 analytically ! ! D59 D(30,21,22,23) 179.8931 calculate D2E/DX2 analytically ! ! D60 D(30,21,22,29) 0.5813 calculate D2E/DX2 analytically ! ! D61 D(21,22,23,24) -0.4487 calculate D2E/DX2 analytically ! ! D62 D(21,22,23,28) 179.8851 calculate D2E/DX2 analytically ! ! D63 D(29,22,23,24) 178.8587 calculate D2E/DX2 analytically ! ! D64 D(29,22,23,28) -0.8075 calculate D2E/DX2 analytically ! ! D65 D(22,23,24,25) -0.2682 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,27) -179.2895 calculate D2E/DX2 analytically ! ! D67 D(28,23,24,25) 179.3983 calculate D2E/DX2 analytically ! ! D68 D(28,23,24,27) 0.3769 calculate D2E/DX2 analytically ! ! D69 D(23,24,25,20) 1.9166 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,26) -179.3735 calculate D2E/DX2 analytically ! ! D71 D(27,24,25,20) -179.0585 calculate D2E/DX2 analytically ! ! D72 D(27,24,25,26) -0.3486 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 -0.494798 0.624388 0.600313 2 6 0 -0.715063 0.078501 1.961474 3 6 0 0.504036 -0.527946 2.549090 4 6 0 0.869896 -0.623398 3.852329 5 6 0 0.210901 -0.218577 5.100593 6 6 0 1.053150 0.229671 6.137793 7 6 0 0.529810 0.630070 7.364160 8 6 0 -0.846502 0.552798 7.592954 9 6 0 -1.686364 0.078198 6.583714 10 6 0 -1.170356 -0.310899 5.347055 11 1 0 -1.826184 -0.679668 4.569626 12 1 0 -2.756220 -0.001829 6.762026 13 1 0 -1.259237 0.855105 8.552593 14 1 0 1.195581 0.987164 8.146378 15 1 0 2.127380 0.281701 5.966439 16 1 0 1.874177 -1.022687 4.010065 17 1 0 1.245024 -0.856637 1.821411 18 8 0 -1.806240 0.124227 2.547652 19 6 0 -1.373549 0.742541 -0.426903 20 6 0 -2.802417 0.427575 -0.551634 21 6 0 -3.759756 0.623364 0.459415 22 6 0 -5.099515 0.314406 0.221533 23 6 0 -5.511216 -0.181069 -1.017086 24 6 0 -4.570267 -0.360886 -2.034359 25 6 0 -3.234324 -0.040674 -1.808709 26 1 0 -2.505349 -0.172397 -2.607009 27 1 0 -4.880529 -0.735205 -3.007114 28 1 0 -6.557617 -0.420450 -1.191402 29 1 0 -5.830003 0.474120 1.011260 30 1 0 -3.447279 1.008630 1.420880 31 1 0 -0.927372 1.080062 -1.364933 32 1 0 0.540132 0.877036 0.372955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482993 0.000000 3 C 2.474525 1.482995 0.000000 4 C 3.740984 2.565169 1.356981 0.000000 5 C 4.632614 3.286295 2.586852 1.468440 0.000000 6 C 5.763299 4.537738 3.708679 2.446355 1.409288 7 C 6.841015 5.571621 4.952431 3.744302 2.438369 8 C 7.001846 5.652947 5.332217 4.280390 2.815136 9 C 6.125294 4.723190 4.630708 3.806201 2.426384 10 C 4.884946 3.438180 3.267921 2.548429 1.406107 11 H 4.385043 2.934599 3.087963 2.790436 2.155052 12 H 6.593397 5.217095 5.353028 4.690566 3.407514 13 H 7.992268 6.658985 6.408120 5.367649 3.902614 14 H 7.741581 6.536762 5.839814 4.597699 3.420557 15 H 5.982353 4.915335 3.868986 2.621055 2.161679 16 H 4.466688 3.480446 2.063129 1.092196 2.145304 17 H 2.590655 2.176245 1.089320 2.078401 3.497079 18 O 2.400452 1.239501 2.400564 3.069663 3.271679 19 C 1.356959 2.564936 3.741122 5.021022 5.829875 20 C 2.586663 3.285515 4.632509 5.829693 6.437800 21 C 3.267997 3.438490 4.885917 5.873667 6.165673 22 C 4.630657 4.722972 6.125917 7.049541 7.231170 23 C 5.331903 5.651750 7.001513 8.038995 8.376755 24 C 4.951941 5.569770 6.839917 8.019812 8.589957 25 C 3.708194 4.535985 5.762220 7.016519 7.722673 26 H 3.868345 4.913156 5.980649 7.301967 8.172348 27 H 5.839235 6.534531 7.740020 8.951640 9.587726 28 H 6.407785 6.657703 7.991857 8.980443 9.243527 29 H 5.353118 5.217473 6.594627 7.359678 7.327687 30 H 3.088384 2.936389 4.387119 5.216652 5.331848 31 H 2.063239 3.480400 4.467012 5.775100 6.692171 32 H 1.089313 2.176365 2.590529 3.803431 4.864084 6 7 8 9 10 6 C 0.000000 7 C 1.392186 0.000000 8 C 2.414660 1.397338 0.000000 9 C 2.779699 2.413522 1.396130 0.000000 10 C 2.421045 2.800839 2.427945 1.395345 0.000000 11 H 3.402441 3.882724 3.408704 2.156492 1.081895 12 H 3.867113 3.399979 2.155244 1.087563 2.147705 13 H 3.401405 2.159560 1.087494 2.159283 3.412175 14 H 2.151394 1.087488 2.159874 3.402021 3.888294 15 H 1.089054 2.151096 3.400444 3.868731 3.407326 16 H 2.601866 3.973522 4.766691 4.529135 3.400494 17 H 4.455113 5.783070 6.298548 5.669787 4.308370 18 O 4.590898 5.376966 5.153625 4.038104 2.903505 19 C 7.017630 8.020979 8.039397 7.048968 5.872786 20 C 7.723535 8.590957 8.377088 7.230548 6.164698 21 C 7.454062 8.128711 7.705804 6.488698 5.609534 22 C 8.536076 9.099784 8.513683 7.223762 6.488472 23 C 9.718636 10.363263 9.819924 8.512865 7.704688 24 C 9.937587 10.738946 10.362742 9.098399 8.126941 25 C 9.033405 9.937813 9.718291 8.534815 7.452378 26 H 9.449662 10.453724 10.359388 9.230542 8.066506 27 H 10.943896 11.777058 11.414630 10.141415 9.150823 28 H 10.586006 11.159429 10.522783 9.188589 8.472662 29 H 8.585970 8.990600 8.255918 6.955483 6.413087 30 H 6.565813 7.161224 6.713146 5.533658 4.726562 31 H 7.806185 8.861318 8.973756 8.047409 6.858907 32 H 5.823712 6.995573 7.359094 6.645972 5.392460 11 12 13 14 15 11 H 0.000000 12 H 2.476096 0.000000 13 H 4.305923 2.486247 0.000000 14 H 4.970166 4.302473 2.491702 0.000000 15 H 4.301858 4.956097 4.299552 2.473471 0.000000 16 H 3.758117 5.482337 5.829145 4.648556 2.364940 17 H 4.125085 6.414853 7.383101 6.588418 4.388123 18 O 2.176012 4.321956 6.073937 6.411032 5.214046 19 C 5.214678 7.358435 8.980929 8.953291 7.303677 20 C 5.329758 7.326400 9.243978 9.589189 8.173705 21 C 4.725509 6.412555 8.473832 9.152984 8.068607 22 C 5.532521 6.954788 9.189485 10.143175 9.232173 23 C 6.711141 8.254496 10.522914 11.415558 10.360112 24 C 7.158508 8.988664 11.159082 11.777506 10.453907 25 C 6.563104 8.584147 10.585837 10.944599 9.450117 26 H 7.226526 9.373945 11.275870 11.431395 9.755633 27 H 8.169401 10.024302 12.217597 12.817412 11.431078 28 H 7.459430 8.825127 11.164466 12.218330 11.276385 29 H 5.479394 6.538041 8.826594 10.026562 9.376074 30 H 3.923379 5.479638 7.461396 8.172449 7.229616 31 H 6.254879 8.400157 9.925626 9.745799 7.982350 32 H 5.063085 7.242829 8.375242 7.801784 5.844728 16 17 18 19 20 16 H 0.000000 17 H 2.283334 0.000000 18 O 4.123049 3.286295 0.000000 19 C 5.774984 3.803842 3.068796 0.000000 20 C 6.692002 4.864394 3.269550 1.468478 0.000000 21 C 6.859869 5.393817 2.902774 2.548283 1.406076 22 C 8.048178 6.647114 4.036416 3.806126 2.426366 23 C 8.973550 7.359364 5.150476 4.280381 2.815081 24 C 8.860243 6.995023 5.373081 3.744392 2.438327 25 C 7.805079 5.823068 4.587427 2.446486 1.409268 26 H 7.980533 5.843319 5.210303 2.621248 2.161662 27 H 9.744204 7.800757 6.406661 4.597840 3.420525 28 H 9.925376 8.375471 6.070648 5.367640 3.902559 29 H 8.401646 7.244534 4.321295 4.690452 3.407503 30 H 6.256837 5.065309 2.178254 2.790244 2.155059 31 H 6.415671 4.315425 4.122420 1.092197 2.145458 32 H 4.314765 2.366542 3.286562 2.078470 3.497072 21 22 23 24 25 21 C 0.000000 22 C 1.395348 0.000000 23 C 2.427916 1.396127 0.000000 24 C 2.800818 2.413540 1.397342 0.000000 25 C 2.421035 2.779731 2.414666 1.392192 0.000000 26 H 3.407305 3.868763 3.400466 2.151126 1.089054 27 H 3.888273 3.402030 2.159872 1.087488 2.151404 28 H 3.412150 2.159273 1.087494 2.159556 3.401407 29 H 2.147726 1.087561 2.155245 3.399994 3.867141 30 H 1.081891 2.156447 3.408650 3.882699 3.402445 31 H 3.399885 4.528784 4.766873 3.974311 2.602886 32 H 4.308232 5.669665 6.298461 5.783061 4.455151 26 27 28 29 30 26 H 0.000000 27 H 2.473524 0.000000 28 H 4.299576 2.491688 0.000000 29 H 4.956125 4.302476 2.486241 0.000000 30 H 4.301853 4.970141 4.305867 2.476058 0.000000 31 H 2.366731 4.649667 5.829349 5.481719 3.757098 32 H 4.388217 6.588456 7.383002 6.414701 4.124912 31 32 31 H 0.000000 32 H 2.283647 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091605 1.893290 -0.583000 2 6 0 0.000412 1.075867 0.000426 3 6 0 -1.091638 1.893622 0.581783 4 6 0 -2.412057 1.602139 0.695495 5 6 0 -3.200926 0.415693 0.340041 6 6 0 -4.515800 0.648558 -0.110483 7 6 0 -5.349669 -0.407980 -0.466252 8 6 0 -4.898314 -1.724456 -0.340858 9 6 0 -3.609049 -1.967450 0.136562 10 6 0 -2.762704 -0.912923 0.481032 11 1 0 -1.765347 -1.107792 0.852248 12 1 0 -3.258497 -2.990248 0.253992 13 1 0 -5.549236 -2.553612 -0.608149 14 1 0 -6.355894 -0.206183 -0.826003 15 1 0 -4.874404 1.672982 -0.199915 16 1 0 -3.024871 2.426474 1.066740 17 1 0 -0.800415 2.902807 0.870489 18 8 0 0.001279 -0.163633 0.002174 19 6 0 2.411985 1.601882 -0.697086 20 6 0 3.200792 0.415656 -0.340605 21 6 0 2.763321 -0.912994 -0.483287 22 6 0 3.609486 -1.967461 -0.138174 23 6 0 4.897873 -1.724280 0.341506 24 6 0 5.348509 -0.407717 0.468596 25 6 0 4.514863 0.648752 0.112078 26 1 0 4.872917 1.673261 0.202725 27 1 0 6.354076 -0.205800 0.830114 28 1 0 5.548642 -2.553365 0.609388 29 1 0 3.259549 -2.990313 -0.256940 30 1 0 1.766587 -1.108035 -0.856069 31 1 0 3.024632 2.425728 -1.069694 32 1 0 0.799877 2.901964 -0.872952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0589951 0.1715977 0.1516171 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1104.0816975674 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.63D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200876/Gau-7213.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) = -726.733669943 A.U. after 1 cycles NFock= 1 Conv=0.10D-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: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Permanent disk used for amplitudes= 266532854 words. Estimated scratch disk usage= 1648350540 words. Actual scratch disk usage= 1640364876 words. GetIJB would need an additional 252065990 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177009759D+00 E2= -0.3125289243D+00 alpha-beta T2 = 0.6136628171D+00 E2= -0.1698471724D+01 beta-beta T2 = 0.1177009759D+00 E2= -0.3125289243D+00 ANorm= 0.1359803210D+01 E2 = -0.2323529572D+01 EUMP2 = -0.72905719951482D+03 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. G2DrvN: will do 3 centers at a time, making 11 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 99. 96 vectors produced by pass 0 Test12= 1.48D-14 1.01D-09 XBig12= 9.06D+01 5.16D+00. AX will form 36 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.48D-14 1.01D-09 XBig12= 5.08D+00 5.74D-01. 96 vectors produced by pass 2 Test12= 1.48D-14 1.01D-09 XBig12= 1.14D-01 4.26D-02. 96 vectors produced by pass 3 Test12= 1.48D-14 1.01D-09 XBig12= 1.10D-03 4.41D-03. 96 vectors produced by pass 4 Test12= 1.48D-14 1.01D-09 XBig12= 8.11D-06 2.87D-04. 96 vectors produced by pass 5 Test12= 1.48D-14 1.01D-09 XBig12= 5.27D-08 2.44D-05. 96 vectors produced by pass 6 Test12= 1.48D-14 1.01D-09 XBig12= 3.02D-10 1.67D-06. 13 vectors produced by pass 7 Test12= 1.48D-14 1.01D-09 XBig12= 1.70D-12 1.15D-07. 3 vectors produced by pass 8 Test12= 1.48D-14 1.01D-09 XBig12= 9.16D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 688 with 99 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 = 428190848 In DefCFB: NBatch= 1 ICI= 62 ICA=236 LFMax= 15 Large arrays: LIAPS= 5197520512 LIARS= 457835280 words. Semi-Direct transformation. ModeAB= 4 MOrb= 62 LenV= 31512968 LASXX= 701736212 LTotXX= 701736212 LenRXX= 1412038251 LTotAB= 710302039 MaxLAS= 589236592 LenRXY= 0 NonZer= 2113774463 LenScr= 3194271744 LnRSAI= 589236592 LnScr1= 899492352 LExtra= 0 Total= 6095038939 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 21861839 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 62. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177009759D+00 E2= -0.3125289243D+00 alpha-beta T2 = 0.6136628171D+00 E2= -0.1698471724D+01 beta-beta T2 = 0.1177009759D+00 E2= -0.3125289243D+00 ANorm= 0.1923052141D+01 E2 = -0.2323529572D+01 EUMP2 = -0.72905719951481D+03 IDoAtm=11111111111111111111111111111111 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=3.44D-03 Max=8.49D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.68D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.09D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.25D-05 Max=1.80D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.60D-06 Max=1.98D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.69D-06 Max=4.52D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.09D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.16D-07 Max=5.73D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.05D-08 Max=8.97D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-08 Max=2.89D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.04D-09 Max=1.99D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.26D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.88D-10 Max=4.24D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.68D-10 Max=7.77D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.09D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.26D-11 Max=5.97D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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 3 centers at a time, making 11 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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 1964647576 words for in-memory AO integral storage. DD1Dir will call FoFJK 140 times, MxPair= 28 NAB= 1953 NAA= 0 NBB= 0 NumPrc= 7. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 28 IRICut= 35 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= 28 NMatS0= 0 NMatT0= 14 NMatD0= 28 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 4.06% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54415 -11.33538 -11.26706 -11.26705 -11.24421 Alpha occ. eigenvalues -- -11.24420 -11.23949 -11.23948 -11.23940 -11.23938 Alpha occ. eigenvalues -- -11.23756 -11.23754 -11.23366 -11.23365 -11.23034 Alpha occ. eigenvalues -- -11.23033 -11.22893 -11.22891 -1.36417 -1.15174 Alpha occ. eigenvalues -- -1.15172 -1.08617 -1.07119 -1.01711 -1.00874 Alpha occ. eigenvalues -- -1.00802 -0.98960 -0.90726 -0.84948 -0.82196 Alpha occ. eigenvalues -- -0.81994 -0.81069 -0.76009 -0.71820 -0.70213 Alpha occ. eigenvalues -- -0.68747 -0.65908 -0.65065 -0.63045 -0.62415 Alpha occ. eigenvalues -- -0.61994 -0.60479 -0.59299 -0.58681 -0.57979 Alpha occ. eigenvalues -- -0.57601 -0.54972 -0.53920 -0.52297 -0.50052 Alpha occ. eigenvalues -- -0.49706 -0.49574 -0.49136 -0.48337 -0.48284 Alpha occ. eigenvalues -- -0.40742 -0.40041 -0.39288 -0.32890 -0.32795 Alpha occ. eigenvalues -- -0.31336 -0.30424 Alpha virt. eigenvalues -- 0.06096 0.10685 0.14703 0.14886 0.16045 Alpha virt. eigenvalues -- 0.20511 0.22952 0.24037 0.25215 0.26093 Alpha virt. eigenvalues -- 0.29001 0.29165 0.31410 0.31635 0.31701 Alpha virt. eigenvalues -- 0.32115 0.33119 0.34305 0.36051 0.36193 Alpha virt. eigenvalues -- 0.37388 0.37671 0.39841 0.40025 0.43358 Alpha virt. eigenvalues -- 0.46973 0.47541 0.47951 0.48480 0.50029 Alpha virt. eigenvalues -- 0.50382 0.51232 0.51907 0.53682 0.55985 Alpha virt. eigenvalues -- 0.59850 0.61014 0.64473 0.67392 0.68723 Alpha virt. eigenvalues -- 0.71525 0.73436 0.74583 0.74784 0.75888 Alpha virt. eigenvalues -- 0.76584 0.76895 0.77326 0.78058 0.78407 Alpha virt. eigenvalues -- 0.79136 0.79516 0.81430 0.82610 0.82829 Alpha virt. eigenvalues -- 0.82857 0.83605 0.83830 0.84058 0.84226 Alpha virt. eigenvalues -- 0.84262 0.84546 0.84956 0.85022 0.86748 Alpha virt. eigenvalues -- 0.87342 0.89035 0.91115 0.91524 0.92394 Alpha virt. eigenvalues -- 0.93514 0.95691 0.97827 0.98775 0.99832 Alpha virt. eigenvalues -- 1.01182 1.02459 1.07283 1.09307 1.10444 Alpha virt. eigenvalues -- 1.10566 1.10806 1.11186 1.11543 1.11587 Alpha virt. eigenvalues -- 1.13031 1.13092 1.14721 1.14724 1.15470 Alpha virt. eigenvalues -- 1.15830 1.16223 1.16778 1.17375 1.18532 Alpha virt. eigenvalues -- 1.20463 1.21332 1.21528 1.22046 1.25511 Alpha virt. eigenvalues -- 1.25726 1.26867 1.26985 1.31310 1.31876 Alpha virt. eigenvalues -- 1.33288 1.34223 1.34567 1.37572 1.37952 Alpha virt. eigenvalues -- 1.39669 1.42599 1.43136 1.43270 1.47097 Alpha virt. eigenvalues -- 1.49225 1.49755 1.49827 1.51215 1.51947 Alpha virt. eigenvalues -- 1.62428 1.62758 1.65805 1.67398 1.70257 Alpha virt. eigenvalues -- 1.70623 1.70829 1.71819 1.74288 1.74819 Alpha virt. eigenvalues -- 1.76113 1.76354 1.77048 1.77497 1.78313 Alpha virt. eigenvalues -- 1.79676 1.79863 1.80676 1.84257 1.85963 Alpha virt. eigenvalues -- 1.91886 2.00185 2.02008 2.04613 2.07469 Alpha virt. eigenvalues -- 2.08842 2.10462 2.11586 2.11748 2.13645 Alpha virt. eigenvalues -- 2.17484 2.17996 2.19094 2.21768 2.23136 Alpha virt. eigenvalues -- 2.23732 2.24652 2.25651 2.27756 2.28227 Alpha virt. eigenvalues -- 2.31032 2.31830 2.32403 2.33836 2.35100 Alpha virt. eigenvalues -- 2.37742 2.38222 2.41620 2.43833 2.45761 Alpha virt. eigenvalues -- 2.46014 2.46546 2.46818 2.47958 2.50482 Alpha virt. eigenvalues -- 2.52539 2.52709 2.56415 2.60213 2.61750 Alpha virt. eigenvalues -- 2.62208 2.63370 2.64133 2.64150 2.65178 Alpha virt. eigenvalues -- 2.68393 2.70730 2.71990 2.83231 2.87959 Alpha virt. eigenvalues -- 2.87998 2.89844 2.89914 2.92331 2.92730 Alpha virt. eigenvalues -- 2.94145 2.97667 2.99563 3.01555 3.04262 Alpha virt. eigenvalues -- 3.07804 3.09154 3.10255 3.10362 3.10794 Alpha virt. eigenvalues -- 3.10967 3.12665 3.13201 3.22204 3.24623 Alpha virt. eigenvalues -- 3.30046 3.35904 3.40158 3.44255 3.58402 Alpha virt. eigenvalues -- 3.62619 3.79565 3.80055 4.41268 4.50819 Alpha virt. eigenvalues -- 4.51224 4.52332 4.53706 4.54355 4.54476 Alpha virt. eigenvalues -- 4.58555 4.62592 4.72410 4.72848 4.75978 Alpha virt. eigenvalues -- 4.76027 4.83811 4.87625 5.02488 5.14629 Alpha virt. eigenvalues -- 5.16124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226360 0.370537 -0.109996 0.003462 -0.000040 -0.000002 2 C 0.370537 4.296083 0.370489 -0.035007 -0.000660 0.000063 3 C -0.109996 0.370489 5.226456 0.598891 -0.045580 0.001547 4 C 0.003462 -0.035007 0.598891 4.894022 0.389546 -0.045857 5 C -0.000040 -0.000660 -0.045580 0.389546 4.775498 0.538940 6 C -0.000002 0.000063 0.001547 -0.045857 0.538940 4.937811 7 C 0.000000 0.000003 -0.000130 0.003256 -0.039708 0.548926 8 C 0.000000 -0.000002 0.000021 0.000070 -0.026513 -0.046570 9 C 0.000001 -0.000033 -0.000038 0.003861 -0.042569 -0.036820 10 C -0.000055 0.001048 -0.004080 -0.036804 0.563758 -0.038481 11 H 0.000208 -0.001745 0.000843 -0.002077 -0.023140 0.002746 12 H 0.000000 0.000001 0.000001 -0.000107 0.001840 0.000317 13 H 0.000000 0.000000 0.000000 0.000003 0.000196 0.002515 14 H 0.000000 0.000000 0.000001 -0.000109 0.001866 -0.029527 15 H 0.000000 0.000005 0.000245 -0.000718 -0.038106 0.379968 16 H -0.000122 0.002054 -0.039467 0.390682 -0.042187 -0.002227 17 H 0.003583 -0.033728 0.379482 -0.029842 0.002016 -0.000097 18 O -0.072099 0.532895 -0.072124 -0.000447 -0.000394 0.000076 19 C 0.598952 -0.035029 0.003460 -0.000111 0.000000 0.000000 20 C -0.045670 -0.000651 -0.000039 0.000000 0.000000 0.000000 21 C -0.004061 0.001048 -0.000055 -0.000003 0.000000 0.000000 22 C -0.000037 -0.000033 0.000001 0.000000 0.000000 0.000000 23 C 0.000021 -0.000002 0.000000 0.000000 0.000000 0.000000 24 C -0.000130 0.000003 0.000000 0.000000 0.000000 0.000000 25 C 0.001539 0.000064 -0.000002 0.000000 0.000000 0.000000 26 H 0.000245 0.000005 0.000000 0.000000 0.000000 0.000000 27 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 30 H 0.000846 -0.001719 0.000206 -0.000002 0.000000 0.000000 31 H -0.039479 0.002053 -0.000122 0.000001 0.000000 0.000000 32 H 0.379496 -0.033729 0.003595 -0.000001 0.000005 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000001 -0.000055 0.000208 0.000000 2 C 0.000003 -0.000002 -0.000033 0.001048 -0.001745 0.000001 3 C -0.000130 0.000021 -0.000038 -0.004080 0.000843 0.000001 4 C 0.003256 0.000070 0.003861 -0.036804 -0.002077 -0.000107 5 C -0.039708 -0.026513 -0.042569 0.563758 -0.023140 0.001840 6 C 0.548926 -0.046570 -0.036820 -0.038481 0.002746 0.000317 7 C 4.899534 0.547134 -0.042665 -0.034881 -0.000014 0.002381 8 C 0.547134 4.888299 0.546245 -0.044206 0.002171 -0.030999 9 C -0.042665 0.546245 4.928704 0.529303 -0.026629 0.381944 10 C -0.034881 -0.044206 0.529303 4.915147 0.367738 -0.027486 11 H -0.000014 0.002171 -0.026629 0.367738 0.397494 -0.001105 12 H 0.002381 -0.030999 0.381944 -0.027486 -0.001105 0.470545 13 H -0.030218 0.381390 -0.029488 0.002292 -0.000081 -0.001407 14 H 0.381900 -0.029439 0.002380 0.000197 0.000008 -0.000106 15 H -0.027729 0.002430 0.000088 0.002668 -0.000091 0.000010 16 H 0.000176 0.000006 -0.000090 0.002083 -0.000047 0.000002 17 H 0.000002 0.000000 0.000002 0.000011 -0.000030 0.000000 18 O -0.000004 0.000004 0.000185 -0.015369 0.012907 -0.000020 19 C 0.000000 0.000000 0.000000 -0.000003 -0.000002 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 -0.000010 0.000021 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 -0.000001 0.000021 0.000014 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 -0.000001 -0.000003 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000122 0.003583 -0.072099 2 C 0.000000 0.000000 0.000005 0.002054 -0.033728 0.532895 3 C 0.000000 0.000001 0.000245 -0.039467 0.379482 -0.072124 4 C 0.000003 -0.000109 -0.000718 0.390682 -0.029842 -0.000447 5 C 0.000196 0.001866 -0.038106 -0.042187 0.002016 -0.000394 6 C 0.002515 -0.029527 0.379968 -0.002227 -0.000097 0.000076 7 C -0.030218 0.381900 -0.027729 0.000176 0.000002 -0.000004 8 C 0.381390 -0.029439 0.002430 0.000006 0.000000 0.000004 9 C -0.029488 0.002380 0.000088 -0.000090 0.000002 0.000185 10 C 0.002292 0.000197 0.002668 0.002083 0.000011 -0.015369 11 H -0.000081 0.000008 -0.000091 -0.000047 -0.000030 0.012907 12 H -0.001407 -0.000106 0.000010 0.000002 0.000000 -0.000020 13 H 0.471940 -0.001365 -0.000104 0.000000 0.000000 0.000000 14 H -0.001365 0.474102 -0.001558 -0.000006 0.000000 0.000000 15 H -0.000104 -0.001558 0.477773 0.002968 -0.000018 0.000000 16 H 0.000000 -0.000006 0.002968 0.486827 -0.003992 -0.000030 17 H 0.000000 0.000000 -0.000018 -0.003992 0.478457 0.002029 18 O 0.000000 0.000000 0.000000 -0.000030 0.002029 8.215817 19 C 0.000000 0.000000 0.000000 0.000001 -0.000001 -0.000483 20 C 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000372 21 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.015367 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000177 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000078 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000020 30 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.012847 31 H 0.000000 0.000000 0.000000 0.000000 -0.000014 -0.000030 32 H 0.000000 0.000000 0.000000 -0.000014 0.000877 0.002030 19 20 21 22 23 24 1 C 0.598952 -0.045670 -0.004061 -0.000037 0.000021 -0.000130 2 C -0.035029 -0.000651 0.001048 -0.000033 -0.000002 0.000003 3 C 0.003460 -0.000039 -0.000055 0.000001 0.000000 0.000000 4 C -0.000111 0.000000 -0.000003 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.000003 0.000000 -0.000010 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000021 -0.000001 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000001 0.000005 -0.000001 0.000000 0.000000 0.000000 18 O -0.000483 -0.000372 -0.015367 0.000177 0.000004 -0.000004 19 C 4.894145 0.389521 -0.036782 0.003859 0.000070 0.003255 20 C 0.389521 4.775599 0.563692 -0.042545 -0.026532 -0.039693 21 C -0.036782 0.563692 4.914405 0.529407 -0.044197 -0.034895 22 C 0.003859 -0.042545 0.529407 4.928607 0.546258 -0.042659 23 C 0.000070 -0.026532 -0.044197 0.546258 4.888310 0.547130 24 C 0.003255 -0.039693 -0.034895 -0.042659 0.547130 4.899521 25 C -0.045894 0.538940 -0.038438 -0.036824 -0.046564 0.548924 26 H -0.000711 -0.038109 0.002668 0.000088 0.002430 -0.027725 27 H -0.000109 0.001867 0.000197 0.002380 -0.029441 0.381901 28 H 0.000003 0.000196 0.002294 -0.029491 0.381391 -0.030220 29 H -0.000107 0.001843 -0.027489 0.381942 -0.031000 0.002382 30 H -0.002086 -0.023179 0.367861 -0.026649 0.002174 -0.000013 31 H 0.390656 -0.042132 0.002081 -0.000090 0.000006 0.000174 32 H -0.029866 0.002018 0.000011 0.000002 0.000000 0.000002 25 26 27 28 29 30 1 C 0.001539 0.000245 0.000001 0.000000 0.000001 0.000846 2 C 0.000064 0.000005 0.000000 0.000000 0.000001 -0.001719 3 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000206 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000021 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000014 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 18 O 0.000078 0.000000 0.000000 0.000000 -0.000020 0.012847 19 C -0.045894 -0.000711 -0.000109 0.000003 -0.000107 -0.002086 20 C 0.538940 -0.038109 0.001867 0.000196 0.001843 -0.023179 21 C -0.038438 0.002668 0.000197 0.002294 -0.027489 0.367861 22 C -0.036824 0.000088 0.002380 -0.029491 0.381942 -0.026649 23 C -0.046564 0.002430 -0.029441 0.381391 -0.031000 0.002174 24 C 0.548924 -0.027725 0.381901 -0.030220 0.002382 -0.000013 25 C 4.937774 0.379972 -0.029529 0.002516 0.000317 0.002748 26 H 0.379972 0.477778 -0.001558 -0.000104 0.000010 -0.000091 27 H -0.029529 -0.001558 0.474111 -0.001365 -0.000106 0.000008 28 H 0.002516 -0.000104 -0.001365 0.471954 -0.001408 -0.000081 29 H 0.000317 0.000010 -0.000106 -0.001408 0.470570 -0.001110 30 H 0.002748 -0.000091 0.000008 -0.000081 -0.001110 0.397963 31 H -0.002239 0.002959 -0.000006 0.000000 0.000002 -0.000047 32 H -0.000097 -0.000018 0.000000 0.000000 0.000000 -0.000030 31 32 1 C -0.039479 0.379496 2 C 0.002053 -0.033729 3 C -0.000122 0.003595 4 C 0.000001 -0.000001 5 C 0.000000 0.000005 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 -0.000001 11 H 0.000000 -0.000003 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000014 17 H -0.000014 0.000877 18 O -0.000030 0.002030 19 C 0.390656 -0.029866 20 C -0.042132 0.002018 21 C 0.002081 0.000011 22 C -0.000090 0.000002 23 C 0.000006 0.000000 24 C 0.000174 0.000002 25 C -0.002239 -0.000097 26 H 0.002959 -0.000018 27 H -0.000006 0.000000 28 H 0.000000 0.000000 29 H 0.000002 0.000000 30 H -0.000047 -0.000030 31 H 0.486784 -0.003986 32 H -0.003986 0.478447 Mulliken charges: 1 1 C -0.313560 2 C 0.565988 3 C -0.313605 4 C -0.132709 5 C -0.014767 6 C -0.213329 7 C -0.207963 8 C -0.190042 9 C -0.214380 10 C -0.182890 11 H 0.270816 12 H 0.204188 13 H 0.204327 14 H 0.201656 15 H 0.202171 16 H 0.203384 17 H 0.201263 18 O -0.602287 19 C -0.132740 20 C -0.014760 21 C -0.182388 22 C -0.214393 23 C -0.190060 24 C -0.207952 25 C -0.213285 26 H 0.202163 27 H 0.201649 28 H 0.204315 29 H 0.204172 30 H 0.270324 31 H 0.203431 32 H 0.201262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.112297 2 C 0.565988 3 C -0.112342 4 C 0.070675 5 C -0.014767 6 C -0.011158 7 C -0.006307 8 C 0.014284 9 C -0.010192 10 C 0.087926 18 O -0.602287 19 C 0.070690 20 C -0.014760 21 C 0.087937 22 C -0.010220 23 C 0.014256 24 C -0.006303 25 C -0.011122 APT charges: 1 1 C -0.400650 2 C 0.947687 3 C -0.400727 4 C 0.255423 5 C -0.070022 6 C -0.012676 7 C -0.036851 8 C -0.039421 9 C -0.029733 10 C -0.095606 11 H 0.109115 12 H 0.029658 13 H 0.029293 14 H 0.021876 15 H 0.036879 16 H -0.003844 17 H 0.013132 18 O -0.560490 19 C 0.255218 20 C -0.069944 21 C -0.095236 22 C -0.029590 23 C -0.039428 24 C -0.036974 25 C -0.012583 26 H 0.036909 27 H 0.021868 28 H 0.029290 29 H 0.029657 30 H 0.108533 31 H -0.003885 32 H 0.013121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.387529 2 C 0.947687 3 C -0.387595 4 C 0.251579 5 C -0.070022 6 C 0.024203 7 C -0.014975 8 C -0.010128 9 C -0.000075 10 C 0.013509 18 O -0.560490 19 C 0.251334 20 C -0.069944 21 C 0.013297 22 C 0.000067 23 C -0.010138 24 C -0.015106 25 C 0.024326 Electronic spatial extent (au): = 6798.1218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 1.9065 Z= -0.0051 Tot= 1.9065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2179 YY= -89.6010 ZZ= -110.8524 XY= 0.0010 XZ= 3.3761 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6725 YY= 6.2894 ZZ= -14.9620 XY= 0.0010 XZ= 3.3761 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1160 YYY= -4.8461 ZZZ= 0.0039 XYY= -0.0006 XXY= 1.1152 XXZ= 0.0767 XZZ= 0.0511 YZZ= 2.7867 YYZ= -0.0150 XYZ= -11.6027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7242.1187 YYYY= -1205.9018 ZZZZ= -257.6029 XXXY= 0.0232 XXXZ= 278.1793 YYYX= -0.0343 YYYZ= 0.0174 ZZZX= 1.2175 ZZZY= -0.0175 XXYY= -1363.7135 XXZZ= -1479.7027 YYZZ= -270.7796 XXYZ= 0.0228 YYXZ= -2.1251 ZZXY= 0.0105 N-N= 1.104081697567D+03 E-N=-3.903128381755D+03 KE= 7.251155987193D+02 Exact polarizability: 276.013 0.012 193.828 24.418 0.011 74.171 Approx polarizability: 206.582 0.005 190.360 24.032 0.013 83.678 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0896 -0.0006 -0.0006 0.0006 0.3106 0.6756 Low frequencies --- 10.5887 13.7362 30.6123 Diagonal vibrational polarizability: 34.9671950 12.6104005 179.4298318 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 -- 10.5887 13.7362 30.6123 Red. masses -- 4.5452 4.8115 4.6778 Frc consts -- 0.0003 0.0005 0.0026 IR Inten -- 0.0283 0.5104 0.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.04 0.04 0.03 -0.08 -0.07 -0.05 -0.14 2 6 0.00 0.09 0.00 0.03 0.00 -0.14 0.00 -0.05 -0.01 3 6 -0.02 0.09 -0.04 0.04 -0.03 -0.08 0.08 -0.06 0.15 4 6 -0.02 0.06 -0.06 0.05 -0.03 -0.02 0.08 -0.04 0.19 5 6 0.03 0.01 -0.01 0.02 -0.02 0.01 0.07 0.00 0.10 6 6 0.05 -0.06 -0.11 -0.04 -0.01 0.17 0.11 0.04 -0.01 7 6 0.10 -0.11 -0.07 -0.07 0.01 0.21 0.12 0.06 -0.11 8 6 0.13 -0.09 0.06 -0.05 0.01 0.09 0.09 0.05 -0.11 9 6 0.11 -0.02 0.16 0.00 -0.01 -0.07 0.04 0.01 0.00 10 6 0.06 0.03 0.12 0.04 -0.03 -0.11 0.03 -0.01 0.11 11 1 0.04 0.09 0.19 0.08 -0.04 -0.24 -0.01 -0.04 0.19 12 1 0.13 0.00 0.27 0.02 -0.02 -0.16 0.01 0.00 0.01 13 1 0.17 -0.13 0.09 -0.08 0.02 0.13 0.09 0.07 -0.19 14 1 0.12 -0.17 -0.15 -0.12 0.02 0.34 0.16 0.09 -0.20 15 1 0.03 -0.08 -0.21 -0.05 0.00 0.27 0.14 0.05 -0.01 16 1 -0.05 0.05 -0.11 0.07 -0.04 0.03 0.10 -0.06 0.29 17 1 -0.06 0.11 -0.08 0.04 -0.03 -0.08 0.13 -0.09 0.21 18 8 0.00 0.09 0.00 0.02 0.00 -0.23 -0.01 -0.05 -0.03 19 6 0.02 0.06 0.05 0.05 0.03 -0.02 -0.07 -0.03 -0.18 20 6 -0.03 0.01 0.01 0.02 0.02 0.01 -0.07 0.00 -0.09 21 6 -0.06 0.03 -0.12 0.04 0.03 -0.11 -0.03 -0.01 -0.09 22 6 -0.11 -0.02 -0.16 0.00 0.01 -0.07 -0.04 0.01 0.01 23 6 -0.13 -0.09 -0.06 -0.06 -0.01 0.09 -0.08 0.05 0.11 24 6 -0.10 -0.11 0.07 -0.08 -0.01 0.21 -0.12 0.06 0.10 25 6 -0.05 -0.06 0.11 -0.04 0.01 0.17 -0.11 0.04 0.00 26 1 -0.03 -0.08 0.21 -0.05 0.00 0.27 -0.13 0.05 0.00 27 1 -0.12 -0.17 0.15 -0.12 -0.03 0.34 -0.15 0.09 0.18 28 1 -0.17 -0.13 -0.09 -0.08 -0.02 0.12 -0.09 0.07 0.19 29 1 -0.13 0.00 -0.27 0.02 0.02 -0.17 -0.01 0.00 0.01 30 1 -0.04 0.09 -0.19 0.08 0.05 -0.24 0.00 -0.04 -0.17 31 1 0.05 0.05 0.10 0.07 0.04 0.03 -0.10 -0.06 -0.27 32 1 0.06 0.11 0.08 0.04 0.03 -0.07 -0.13 -0.08 -0.20 4 5 6 A A A Frequencies -- 30.9558 65.9189 122.9735 Red. masses -- 7.2898 4.4790 4.6139 Frc consts -- 0.0041 0.0115 0.0411 IR Inten -- 3.7179 0.0611 0.6677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.07 0.01 0.08 0.00 -0.06 -0.06 -0.08 2 6 0.06 0.00 0.15 0.00 0.10 0.00 -0.09 0.00 -0.06 3 6 -0.01 0.03 -0.04 -0.01 0.08 0.00 -0.06 0.06 -0.08 4 6 -0.02 0.03 -0.10 0.00 0.01 0.03 -0.07 0.11 0.02 5 6 -0.01 0.01 -0.05 0.04 -0.01 0.03 -0.06 0.09 0.10 6 6 -0.05 0.00 0.05 0.00 -0.05 0.14 -0.08 0.02 0.12 7 6 -0.06 -0.01 0.08 0.04 -0.06 0.08 0.03 -0.03 0.02 8 6 -0.01 0.00 -0.01 0.12 -0.05 -0.08 0.15 0.00 -0.11 9 6 0.03 0.01 -0.12 0.16 -0.02 -0.17 0.14 0.07 -0.06 10 6 0.03 0.02 -0.14 0.11 -0.01 -0.10 0.03 0.11 0.06 11 1 0.06 0.03 -0.21 0.13 0.01 -0.16 0.03 0.17 0.09 12 1 0.06 0.02 -0.20 0.22 -0.01 -0.29 0.23 0.09 -0.13 13 1 -0.02 0.00 0.00 0.15 -0.06 -0.14 0.24 -0.04 -0.22 14 1 -0.09 -0.01 0.17 0.00 -0.08 0.16 0.02 -0.10 0.01 15 1 -0.08 -0.01 0.12 -0.07 -0.06 0.25 -0.16 -0.01 0.17 16 1 -0.04 0.07 -0.22 -0.03 -0.02 0.05 -0.04 0.14 -0.01 17 1 -0.05 0.07 -0.14 -0.05 0.09 -0.02 -0.02 0.07 -0.17 18 8 0.21 0.00 0.49 0.00 0.10 0.00 -0.09 0.00 -0.03 19 6 -0.03 -0.04 -0.13 0.00 0.01 -0.03 -0.07 -0.11 0.02 20 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.03 -0.06 -0.09 0.10 21 6 0.02 -0.02 -0.15 -0.11 -0.01 0.11 0.03 -0.11 0.06 22 6 0.02 -0.01 -0.12 -0.16 -0.02 0.17 0.14 -0.07 -0.06 23 6 -0.03 0.01 0.01 -0.12 -0.05 0.08 0.15 0.00 -0.11 24 6 -0.07 0.02 0.10 -0.03 -0.06 -0.08 0.03 0.03 0.02 25 6 -0.07 0.01 0.05 0.00 -0.05 -0.14 -0.08 -0.02 0.12 26 1 -0.10 0.01 0.11 0.07 -0.06 -0.25 -0.16 0.01 0.17 27 1 -0.11 0.03 0.19 0.00 -0.08 -0.16 0.02 0.09 0.01 28 1 -0.03 0.02 0.04 -0.15 -0.06 0.14 0.24 0.04 -0.22 29 1 0.06 -0.02 -0.19 -0.22 -0.01 0.29 0.23 -0.09 -0.13 30 1 0.06 -0.03 -0.23 -0.13 0.01 0.16 0.03 -0.17 0.09 31 1 -0.06 -0.08 -0.26 0.03 -0.02 -0.05 -0.04 -0.14 -0.01 32 1 -0.07 -0.09 -0.17 0.05 0.09 0.02 -0.02 -0.07 -0.17 7 8 9 A A A Frequencies -- 165.3595 179.1798 184.7690 Red. masses -- 4.4907 4.5746 5.2022 Frc consts -- 0.0723 0.0865 0.1046 IR Inten -- 2.1534 0.0405 0.2085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.19 -0.04 0.05 -0.10 0.08 0.14 0.08 2 6 0.00 0.00 0.11 0.00 0.10 0.00 0.00 0.21 0.00 3 6 0.00 -0.04 0.20 0.04 0.05 0.10 -0.08 0.14 -0.08 4 6 -0.05 0.06 -0.03 0.07 -0.04 0.02 -0.03 -0.06 0.07 5 6 -0.03 0.09 -0.13 0.13 -0.05 -0.13 0.00 -0.10 0.11 6 6 -0.06 0.01 -0.10 0.13 0.00 -0.11 0.02 -0.04 0.05 7 6 -0.03 -0.06 0.04 0.03 0.04 0.04 -0.01 0.03 -0.07 8 6 0.03 -0.03 0.10 -0.07 0.01 0.14 -0.09 0.00 -0.08 9 6 0.09 0.06 0.00 -0.02 -0.04 -0.01 -0.13 -0.08 0.02 10 6 0.04 0.12 -0.10 0.08 -0.07 -0.15 -0.08 -0.13 0.08 11 1 0.06 0.19 -0.13 0.09 -0.12 -0.20 -0.08 -0.20 0.08 12 1 0.15 0.08 0.04 -0.08 -0.05 0.03 -0.20 -0.10 0.01 13 1 0.05 -0.08 0.22 -0.16 0.04 0.30 -0.10 0.04 -0.16 14 1 -0.07 -0.14 0.10 0.02 0.08 0.10 0.03 0.10 -0.14 15 1 -0.12 -0.01 -0.13 0.19 0.02 -0.14 0.08 -0.02 0.07 16 1 -0.04 0.07 -0.03 0.00 -0.14 0.12 -0.09 -0.11 0.10 17 1 0.04 -0.10 0.34 0.02 0.03 0.21 -0.21 0.20 -0.14 18 8 0.01 0.00 -0.11 0.00 0.10 0.00 0.00 0.20 0.00 19 6 -0.05 -0.06 -0.03 -0.07 -0.04 -0.02 0.03 -0.06 -0.07 20 6 -0.03 -0.09 -0.13 -0.13 -0.05 0.13 0.00 -0.10 -0.11 21 6 0.04 -0.12 -0.10 -0.08 -0.07 0.15 0.08 -0.13 -0.08 22 6 0.09 -0.06 0.00 0.02 -0.04 0.01 0.13 -0.08 -0.02 23 6 0.04 0.03 0.10 0.07 0.01 -0.14 0.09 0.00 0.08 24 6 -0.03 0.06 0.04 -0.03 0.03 -0.04 0.01 0.03 0.07 25 6 -0.06 -0.01 -0.09 -0.13 0.00 0.11 -0.02 -0.04 -0.05 26 1 -0.12 0.01 -0.13 -0.19 0.02 0.14 -0.08 -0.02 -0.07 27 1 -0.07 0.14 0.10 -0.01 0.08 -0.10 -0.04 0.10 0.14 28 1 0.05 0.08 0.22 0.16 0.04 -0.30 0.10 0.04 0.16 29 1 0.15 -0.08 0.04 0.08 -0.05 -0.03 0.20 -0.10 -0.01 30 1 0.06 -0.20 -0.13 -0.09 -0.11 0.20 0.08 -0.20 -0.08 31 1 -0.04 -0.07 -0.03 0.00 -0.14 -0.12 0.09 -0.11 -0.10 32 1 0.04 0.10 0.34 -0.02 0.03 -0.21 0.21 0.20 0.14 10 11 12 A A A Frequencies -- 267.1375 277.5071 319.1215 Red. masses -- 8.3032 3.6619 3.7804 Frc consts -- 0.3491 0.1661 0.2268 IR Inten -- 2.6216 0.0213 6.6196 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.18 -0.04 0.02 0.01 -0.15 -0.09 -0.01 -0.10 2 6 0.15 0.00 -0.10 0.00 0.09 0.00 -0.11 0.00 -0.16 3 6 0.03 -0.18 -0.03 -0.02 0.01 0.15 -0.09 0.01 -0.10 4 6 0.00 -0.06 0.03 -0.04 -0.01 0.15 -0.04 -0.03 0.20 5 6 -0.14 0.04 0.06 -0.10 0.05 -0.03 -0.01 0.01 0.01 6 6 -0.14 0.01 0.03 -0.12 -0.03 -0.06 0.03 0.03 -0.09 7 6 -0.05 -0.03 -0.09 -0.07 -0.09 -0.03 0.03 0.01 -0.02 8 6 0.01 -0.01 -0.06 -0.03 -0.08 0.01 -0.01 0.02 0.11 9 6 -0.03 0.03 0.08 -0.01 0.01 0.00 0.04 0.02 -0.03 10 6 -0.09 0.07 0.09 -0.07 0.06 -0.03 0.05 0.03 -0.09 11 1 -0.04 0.15 0.04 -0.06 0.12 -0.03 0.06 0.05 -0.12 12 1 -0.01 0.04 0.10 0.06 0.03 0.03 0.06 0.02 -0.04 13 1 0.07 -0.04 -0.14 0.01 -0.11 0.04 -0.05 0.01 0.24 14 1 -0.02 -0.08 -0.19 -0.08 -0.15 -0.04 0.03 0.00 -0.04 15 1 -0.17 0.00 0.02 -0.18 -0.05 -0.09 0.05 0.03 -0.14 16 1 0.13 0.00 0.13 0.00 -0.07 0.36 0.00 -0.13 0.49 17 1 0.05 -0.21 0.05 -0.01 -0.05 0.36 -0.01 -0.04 0.00 18 8 0.52 0.00 -0.10 0.00 0.09 0.00 0.05 0.00 0.08 19 6 0.00 0.06 0.03 0.04 -0.01 -0.15 -0.04 0.03 0.20 20 6 -0.14 -0.04 0.06 0.10 0.05 0.03 -0.01 -0.01 0.01 21 6 -0.09 -0.07 0.09 0.07 0.06 0.03 0.05 -0.03 -0.09 22 6 -0.03 -0.03 0.08 0.01 0.01 0.00 0.04 -0.02 -0.03 23 6 0.01 0.01 -0.06 0.02 -0.08 -0.01 -0.01 -0.01 0.11 24 6 -0.05 0.03 -0.09 0.07 -0.09 0.03 0.02 -0.01 -0.02 25 6 -0.14 -0.01 0.03 0.12 -0.03 0.05 0.03 -0.03 -0.09 26 1 -0.17 0.00 0.02 0.19 -0.05 0.09 0.05 -0.03 -0.14 27 1 -0.02 0.08 -0.19 0.08 -0.15 0.04 0.03 0.00 -0.04 28 1 0.07 0.04 -0.14 -0.01 -0.11 -0.04 -0.05 -0.01 0.24 29 1 -0.01 -0.04 0.10 -0.06 0.03 -0.03 0.06 -0.02 -0.04 30 1 -0.04 -0.15 0.04 0.06 0.12 0.03 0.06 -0.05 -0.12 31 1 0.13 0.00 0.13 0.00 -0.07 -0.36 0.00 0.13 0.50 32 1 0.05 0.21 0.05 0.01 -0.05 -0.36 -0.01 0.04 0.00 13 14 15 A A A Frequencies -- 394.4440 400.0711 400.1565 Red. masses -- 4.2612 3.4077 3.4261 Frc consts -- 0.3906 0.3214 0.3232 IR Inten -- 0.2802 0.0518 1.9812 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.19 0.00 -0.01 0.01 0.03 0.01 -0.01 2 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 3 6 -0.09 -0.02 -0.19 0.00 -0.01 0.00 0.03 -0.01 -0.01 4 6 -0.05 -0.03 0.16 0.00 -0.01 0.00 0.03 -0.01 0.02 5 6 -0.06 0.00 0.12 0.00 0.01 0.00 -0.01 0.01 -0.01 6 6 0.02 0.03 -0.08 -0.06 0.00 0.16 0.03 0.00 -0.13 7 6 0.03 0.02 -0.06 0.07 0.01 -0.16 -0.06 -0.02 0.13 8 6 -0.02 0.02 0.15 0.01 0.00 0.01 -0.01 -0.01 -0.02 9 6 0.06 0.02 -0.07 -0.05 0.00 0.16 0.04 0.00 -0.13 10 6 0.04 0.03 -0.07 0.07 0.01 -0.18 -0.07 0.00 0.15 11 1 0.07 0.05 -0.15 0.13 0.03 -0.33 -0.12 0.00 0.28 12 1 0.10 0.02 -0.15 -0.10 0.00 0.32 0.09 0.01 -0.24 13 1 -0.06 0.01 0.27 0.01 0.00 0.02 0.01 -0.02 -0.03 14 1 0.05 -0.01 -0.14 0.12 0.00 -0.30 -0.11 -0.02 0.25 15 1 0.06 0.04 -0.19 -0.12 -0.01 0.32 0.07 0.00 -0.26 16 1 0.01 -0.04 0.27 0.00 -0.01 0.02 0.06 -0.01 0.07 17 1 -0.07 0.00 -0.27 0.00 -0.01 0.00 0.04 -0.03 0.03 18 8 0.00 -0.06 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 19 6 0.05 -0.03 -0.16 0.00 -0.01 0.00 0.03 0.01 0.01 20 6 0.06 0.00 -0.12 0.00 0.01 0.01 -0.01 0.00 -0.01 21 6 -0.04 0.02 0.07 -0.06 0.01 0.15 -0.09 0.00 0.18 22 6 -0.06 0.02 0.08 0.04 0.00 -0.14 0.05 0.00 -0.15 23 6 0.02 0.02 -0.15 -0.01 0.00 -0.01 -0.01 0.01 -0.02 24 6 -0.03 0.02 0.06 -0.06 0.00 0.13 -0.08 0.02 0.16 25 6 -0.02 0.03 0.08 0.06 0.00 -0.13 0.04 0.00 -0.16 26 1 -0.06 0.04 0.19 0.11 -0.01 -0.27 0.09 -0.01 -0.32 27 1 -0.05 -0.01 0.13 -0.10 0.00 0.25 -0.13 0.02 0.30 28 1 0.06 0.01 -0.27 -0.01 0.00 -0.02 0.00 0.02 -0.04 29 1 -0.10 0.02 0.16 0.08 0.00 -0.26 0.11 0.00 -0.29 30 1 -0.07 0.05 0.14 -0.10 0.03 0.28 -0.14 0.00 0.34 31 1 -0.01 -0.04 -0.27 -0.01 -0.01 -0.03 0.06 0.01 0.06 32 1 0.07 0.00 0.27 -0.01 -0.02 -0.01 0.04 0.03 0.03 16 17 18 A A A Frequencies -- 427.0875 460.8100 480.3649 Red. masses -- 3.7293 4.4741 4.5054 Frc consts -- 0.4008 0.5598 0.6125 IR Inten -- 27.9172 10.6042 0.0267 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.04 0.10 -0.05 0.00 -0.07 0.02 -0.13 2 6 0.06 0.00 -0.09 0.10 0.00 0.06 0.00 0.00 0.00 3 6 0.13 0.04 -0.04 0.10 0.05 0.00 0.07 0.02 0.13 4 6 0.13 -0.02 0.08 0.08 0.07 0.02 0.02 0.10 -0.09 5 6 0.01 0.07 -0.11 -0.05 0.05 0.16 0.00 0.02 0.12 6 6 -0.08 -0.02 0.03 -0.03 -0.04 0.02 -0.01 -0.04 0.08 7 6 -0.03 -0.08 0.01 0.04 -0.06 -0.14 0.06 -0.03 -0.15 8 6 0.00 -0.08 -0.08 -0.11 -0.09 0.15 -0.11 -0.05 0.16 9 6 -0.04 0.00 0.06 0.00 -0.01 -0.14 0.01 -0.01 -0.15 10 6 -0.07 0.05 -0.04 -0.07 0.01 0.00 -0.04 -0.02 0.05 11 1 -0.09 0.05 0.02 -0.01 -0.02 -0.18 0.02 -0.07 -0.13 12 1 0.00 0.02 0.17 0.10 0.01 -0.22 0.05 0.00 -0.21 13 1 0.03 -0.09 -0.11 -0.11 -0.09 0.16 -0.10 -0.04 0.11 14 1 -0.04 -0.09 0.04 0.07 -0.03 -0.23 0.08 0.02 -0.20 15 1 -0.18 -0.05 0.09 -0.03 -0.05 -0.20 0.03 -0.05 -0.12 16 1 0.20 -0.10 0.37 0.11 0.17 -0.13 0.00 0.20 -0.37 17 1 0.18 -0.04 0.19 0.08 0.11 -0.17 0.06 0.07 -0.03 18 8 -0.13 0.00 0.11 -0.04 0.00 -0.03 0.00 0.00 0.00 19 6 0.13 0.02 0.08 0.08 -0.07 0.02 -0.02 0.10 0.09 20 6 0.00 -0.07 -0.11 -0.05 -0.05 0.16 0.00 0.02 -0.12 21 6 -0.07 -0.05 -0.04 -0.07 -0.01 -0.01 0.04 -0.02 -0.05 22 6 -0.04 0.00 0.06 0.00 0.01 -0.14 -0.01 -0.01 0.15 23 6 0.00 0.08 -0.07 -0.11 0.09 0.15 0.11 -0.05 -0.16 24 6 -0.03 0.08 0.01 0.04 0.06 -0.14 -0.06 -0.03 0.15 25 6 -0.08 0.02 0.03 -0.03 0.04 0.02 0.01 -0.04 -0.08 26 1 -0.18 0.05 0.09 -0.03 0.05 -0.20 -0.03 -0.05 0.12 27 1 -0.04 0.09 0.04 0.08 0.03 -0.23 -0.08 0.02 0.20 28 1 0.03 0.09 -0.11 -0.11 0.09 0.16 0.10 -0.04 -0.11 29 1 0.00 -0.02 0.17 0.10 -0.01 -0.22 -0.05 -0.01 0.21 30 1 -0.09 -0.05 0.01 -0.01 0.02 -0.18 -0.02 -0.07 0.13 31 1 0.20 0.10 0.37 0.11 -0.17 -0.13 0.00 0.20 0.37 32 1 0.18 0.04 0.19 0.08 -0.11 -0.17 -0.06 0.07 0.03 19 20 21 A A A Frequencies -- 514.9433 521.6947 556.5475 Red. masses -- 8.1978 6.5853 5.1641 Frc consts -- 1.2808 1.0560 0.9424 IR Inten -- 0.1847 0.4597 2.0916 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.07 -0.05 0.04 -0.07 0.09 0.17 2 6 0.02 0.00 0.05 0.00 0.05 0.00 0.00 -0.07 0.00 3 6 0.02 0.08 0.02 -0.07 -0.05 -0.04 0.07 0.09 -0.17 4 6 0.00 0.14 0.07 -0.03 -0.16 -0.03 0.12 0.10 0.11 5 6 -0.03 0.05 0.25 0.02 -0.06 -0.25 0.13 0.11 -0.14 6 6 0.10 -0.04 -0.20 -0.09 0.04 0.14 0.02 -0.04 0.08 7 6 -0.06 -0.07 0.19 0.03 0.07 -0.13 0.06 -0.07 -0.02 8 6 0.00 -0.08 -0.21 0.03 0.09 0.15 -0.08 -0.12 -0.01 9 6 -0.13 -0.01 0.16 0.11 0.01 -0.10 -0.06 0.00 -0.06 10 6 0.04 0.00 -0.21 -0.02 -0.01 0.18 -0.10 0.04 0.03 11 1 -0.01 -0.08 -0.12 0.02 0.09 0.13 -0.14 -0.07 0.06 12 1 0.01 0.01 -0.04 -0.03 -0.01 0.07 -0.02 0.03 0.15 13 1 -0.08 -0.08 -0.01 0.10 0.09 -0.01 -0.08 -0.10 -0.08 14 1 0.03 0.01 -0.04 -0.07 -0.01 0.09 0.01 0.01 0.15 15 1 -0.01 -0.07 -0.11 0.01 0.08 0.12 -0.09 -0.08 0.07 16 1 0.00 0.22 -0.08 -0.05 -0.26 0.16 0.15 0.02 0.33 17 1 0.06 0.15 -0.23 -0.12 -0.10 0.19 0.24 0.02 -0.08 18 8 0.08 0.00 -0.07 0.00 0.05 0.00 0.00 -0.07 0.00 19 6 0.00 -0.13 0.07 0.03 -0.16 0.03 -0.12 0.10 -0.11 20 6 -0.03 -0.04 0.23 -0.02 -0.06 0.25 -0.12 0.10 0.14 21 6 0.04 0.00 -0.20 0.02 -0.01 -0.19 0.10 0.04 -0.03 22 6 -0.12 0.01 0.16 -0.12 0.01 0.11 0.06 0.00 0.06 23 6 0.00 0.07 -0.20 -0.03 0.10 -0.16 0.08 -0.12 0.01 24 6 -0.06 0.06 0.19 -0.03 0.07 0.14 -0.06 -0.07 0.02 25 6 0.10 0.04 -0.19 0.09 0.05 -0.15 -0.02 -0.04 -0.08 26 1 -0.01 0.07 -0.11 -0.01 0.08 -0.12 0.09 -0.08 -0.07 27 1 0.03 -0.01 -0.03 0.07 -0.01 -0.09 -0.01 0.01 -0.15 28 1 -0.07 0.08 -0.01 -0.10 0.10 0.01 0.07 -0.10 0.08 29 1 0.01 -0.01 -0.03 0.03 -0.01 -0.07 0.02 0.03 -0.15 30 1 -0.01 0.08 -0.11 -0.02 0.10 -0.13 0.14 -0.07 -0.06 31 1 0.00 -0.20 -0.07 0.05 -0.27 -0.17 -0.15 0.02 -0.33 32 1 0.05 -0.14 -0.22 0.12 -0.10 -0.20 -0.24 0.02 0.08 22 23 24 A A A Frequencies -- 565.0315 628.1335 634.8063 Red. masses -- 6.2765 5.9368 6.4378 Frc consts -- 1.1806 1.3801 1.5285 IR Inten -- 6.2752 0.1499 1.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.15 -0.03 0.06 0.00 -0.01 -0.03 -0.02 0.01 2 6 0.11 0.00 0.05 0.00 -0.04 0.00 -0.03 0.00 0.01 3 6 0.06 -0.15 -0.03 -0.06 0.00 0.01 -0.03 0.02 0.01 4 6 0.07 -0.22 -0.06 -0.08 0.06 0.04 -0.02 0.03 0.00 5 6 -0.17 -0.06 0.14 0.10 -0.04 0.00 -0.05 0.06 -0.05 6 6 -0.08 0.11 -0.09 0.04 -0.22 0.01 0.00 0.22 0.01 7 6 -0.03 0.04 0.03 -0.18 -0.03 -0.08 0.24 0.03 0.09 8 6 0.11 0.08 0.02 -0.08 0.05 -0.03 0.06 -0.07 0.02 9 6 0.07 -0.02 0.06 -0.03 0.22 -0.01 0.01 -0.25 -0.01 10 6 0.03 0.01 -0.08 0.19 0.02 0.06 -0.21 -0.04 -0.06 11 1 0.05 0.16 -0.07 0.13 -0.13 0.13 -0.18 0.07 -0.07 12 1 0.11 -0.03 -0.12 -0.15 0.19 0.04 0.10 -0.21 0.06 13 1 0.09 0.07 0.09 0.08 -0.12 0.09 -0.15 0.14 -0.08 14 1 0.01 -0.10 -0.18 -0.19 0.12 0.03 0.21 -0.07 0.09 15 1 -0.02 0.13 -0.13 0.10 -0.19 0.12 -0.09 0.18 -0.02 16 1 0.17 -0.09 -0.17 -0.12 0.02 0.07 -0.04 0.04 -0.04 17 1 -0.14 -0.05 -0.16 0.01 -0.04 0.07 -0.01 0.02 -0.02 18 8 -0.21 0.00 0.07 0.00 -0.04 0.00 0.05 0.00 -0.02 19 6 0.07 0.21 -0.06 0.08 0.06 -0.04 -0.03 -0.03 0.00 20 6 -0.17 0.06 0.14 -0.10 -0.04 0.00 -0.05 -0.06 -0.05 21 6 0.03 -0.01 -0.08 -0.19 0.02 -0.06 -0.21 0.04 -0.06 22 6 0.07 0.02 0.06 0.03 0.23 0.01 0.01 0.25 -0.01 23 6 0.11 -0.08 0.02 0.08 0.05 0.03 0.06 0.07 0.02 24 6 -0.03 -0.04 0.03 0.18 -0.03 0.08 0.24 -0.03 0.09 25 6 -0.08 -0.11 -0.10 -0.04 -0.22 -0.01 0.00 -0.22 0.01 26 1 -0.02 -0.13 -0.13 -0.10 -0.19 -0.12 -0.09 -0.18 -0.02 27 1 0.01 0.10 -0.18 0.19 0.12 -0.03 0.21 0.07 0.09 28 1 0.09 -0.07 0.09 -0.08 -0.12 -0.09 -0.15 -0.14 -0.08 29 1 0.11 0.03 -0.12 0.15 0.19 -0.04 0.10 0.21 0.06 30 1 0.06 -0.16 -0.07 -0.13 -0.13 -0.13 -0.18 -0.07 -0.07 31 1 0.16 0.09 -0.17 0.12 0.02 -0.07 -0.04 -0.04 -0.04 32 1 -0.14 0.05 -0.16 -0.01 -0.04 -0.07 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 674.3471 685.8826 723.4137 Red. masses -- 4.2371 2.6796 1.2091 Frc consts -- 1.1352 0.7427 0.3728 IR Inten -- 0.0090 46.4107 0.5359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.01 0.07 -0.01 -0.10 -0.05 -0.03 0.00 -0.02 2 6 0.00 0.07 0.00 0.09 0.00 0.21 0.00 0.01 0.00 3 6 0.16 0.01 -0.07 -0.01 0.10 -0.05 0.03 0.00 0.02 4 6 0.22 -0.16 -0.03 0.02 -0.07 0.12 0.03 -0.03 0.03 5 6 -0.03 -0.02 0.04 0.00 -0.01 -0.07 -0.01 0.00 0.01 6 6 -0.07 -0.03 -0.02 -0.04 0.02 -0.02 -0.01 0.01 -0.03 7 6 -0.11 -0.02 -0.02 -0.03 0.00 -0.03 0.00 0.00 -0.04 8 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.01 0.00 -0.02 9 6 0.01 0.08 0.03 0.02 0.00 -0.01 0.02 0.00 -0.03 10 6 0.03 0.04 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 11 1 0.10 0.08 -0.15 -0.04 0.04 0.12 -0.08 0.01 0.21 12 1 0.08 0.08 -0.18 -0.07 -0.01 0.19 -0.09 0.00 0.24 13 1 0.15 -0.07 -0.11 -0.01 0.00 0.14 -0.11 -0.01 0.33 14 1 -0.05 -0.05 -0.22 -0.12 -0.05 0.19 -0.12 -0.03 0.25 15 1 0.01 -0.01 -0.20 -0.09 0.01 0.15 -0.12 0.00 0.25 16 1 0.29 -0.12 -0.01 -0.06 0.00 -0.14 0.01 0.05 -0.17 17 1 0.05 0.07 -0.17 -0.16 0.24 -0.40 -0.06 0.10 -0.22 18 8 0.00 0.07 0.00 0.03 0.00 -0.09 0.00 0.01 0.00 19 6 -0.22 -0.16 0.03 0.02 0.07 0.12 -0.03 -0.03 -0.03 20 6 0.03 -0.02 -0.04 0.00 0.01 -0.07 0.01 0.00 -0.02 21 6 -0.03 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 22 6 -0.01 0.08 -0.03 0.02 0.00 -0.01 -0.02 0.00 0.03 23 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.02 24 6 0.11 -0.02 0.02 -0.03 0.00 -0.03 0.00 0.00 0.04 25 6 0.07 -0.03 0.02 -0.04 -0.02 -0.02 0.01 0.01 0.03 26 1 -0.02 -0.01 0.20 -0.09 -0.01 0.15 0.12 0.00 -0.26 27 1 0.05 -0.05 0.22 -0.12 0.05 0.19 0.12 -0.03 -0.26 28 1 -0.15 -0.07 0.11 -0.01 0.01 0.14 0.11 -0.02 -0.33 29 1 -0.08 0.08 0.18 -0.07 0.00 0.19 0.09 0.00 -0.25 30 1 -0.10 0.07 0.15 -0.04 -0.04 0.12 0.08 0.01 -0.21 31 1 -0.29 -0.12 0.01 -0.05 0.00 -0.14 -0.01 0.05 0.17 32 1 -0.05 0.07 0.17 -0.16 -0.24 -0.40 0.06 0.10 0.22 28 29 30 A A A Frequencies -- 725.2350 764.6690 786.5034 Red. masses -- 1.4361 3.0492 1.5555 Frc consts -- 0.4450 1.0505 0.5669 IR Inten -- 88.0936 32.9502 1.9916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.01 -0.04 0.13 -0.03 -0.02 0.02 0.06 2 6 0.01 0.00 0.05 0.02 0.00 0.06 0.00 0.00 0.00 3 6 -0.01 0.09 -0.01 -0.04 -0.13 -0.03 0.02 0.02 -0.06 4 6 0.01 -0.01 0.01 -0.02 -0.08 0.05 0.02 0.05 -0.08 5 6 0.00 -0.02 -0.04 0.05 0.05 -0.05 -0.03 -0.01 0.06 6 6 -0.03 0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.02 7 6 -0.04 0.01 0.03 0.09 -0.03 0.06 -0.02 0.01 -0.03 8 6 0.01 0.02 0.03 -0.06 -0.07 0.00 0.02 0.02 -0.01 9 6 0.00 -0.02 0.04 -0.05 0.10 0.01 0.02 -0.03 -0.01 10 6 0.00 -0.02 0.02 -0.04 0.09 -0.02 0.02 -0.03 0.01 11 1 0.11 0.02 -0.25 -0.03 0.03 -0.08 0.00 -0.02 0.05 12 1 0.08 -0.02 -0.26 0.12 0.16 -0.07 -0.05 -0.05 0.04 13 1 0.16 0.03 -0.36 0.05 -0.06 -0.28 -0.08 0.01 0.24 14 1 0.07 -0.02 -0.28 0.18 0.11 -0.10 -0.06 -0.03 0.08 15 1 0.10 0.03 -0.27 0.09 -0.04 -0.18 -0.04 0.00 0.12 16 1 -0.03 -0.07 0.10 -0.01 0.03 -0.21 0.10 -0.07 0.33 17 1 0.00 0.06 0.07 -0.17 -0.02 -0.31 0.19 -0.17 0.43 18 8 0.02 0.00 -0.03 -0.04 0.00 0.00 0.00 0.01 0.00 19 6 0.01 0.01 0.01 -0.02 0.08 0.05 -0.02 0.05 0.08 20 6 0.00 0.02 -0.04 0.05 -0.05 -0.05 0.03 -0.01 -0.06 21 6 0.00 0.02 0.02 -0.04 -0.09 -0.02 -0.02 -0.03 -0.01 22 6 0.00 0.02 0.04 -0.05 -0.10 0.01 -0.02 -0.03 0.01 23 6 0.01 -0.02 0.03 -0.06 0.07 0.00 -0.02 0.02 0.01 24 6 -0.04 -0.01 0.03 0.09 0.03 0.06 0.02 0.01 0.03 25 6 -0.03 -0.01 0.01 0.07 0.02 0.05 0.01 0.00 0.02 26 1 0.09 -0.03 -0.27 0.09 0.04 -0.18 0.04 0.01 -0.12 27 1 0.06 0.02 -0.27 0.18 -0.11 -0.10 0.06 -0.03 -0.08 28 1 0.15 -0.03 -0.35 0.05 0.06 -0.28 0.08 0.02 -0.24 29 1 0.08 0.02 -0.25 0.12 -0.16 -0.07 0.05 -0.05 -0.04 30 1 0.11 -0.02 -0.24 -0.03 -0.03 -0.08 0.00 -0.02 -0.05 31 1 -0.03 0.07 0.09 -0.01 -0.03 -0.21 -0.10 -0.07 -0.33 32 1 0.00 -0.06 0.07 -0.17 0.02 -0.31 -0.19 -0.17 -0.43 31 32 33 A A A Frequencies -- 795.1425 831.9599 832.3034 Red. masses -- 4.6118 1.2590 1.2444 Frc consts -- 1.7180 0.5134 0.5079 IR Inten -- 0.7699 6.7865 1.3305 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.14 0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.05 -0.14 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 -0.13 -0.10 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.11 -0.03 0.03 -0.03 0.00 0.05 0.03 0.00 -0.07 7 6 0.15 -0.03 0.04 -0.02 0.00 0.03 0.02 0.00 -0.04 8 6 -0.06 -0.09 -0.05 0.01 0.01 -0.01 -0.01 0.00 0.02 9 6 -0.05 0.15 -0.03 0.02 -0.01 -0.03 -0.02 0.00 0.05 10 6 -0.06 0.12 -0.01 0.02 -0.01 -0.04 -0.02 0.00 0.05 11 1 -0.08 0.06 0.01 -0.09 -0.02 0.26 0.13 0.02 -0.33 12 1 0.10 0.22 0.08 -0.11 -0.02 0.26 0.14 0.01 -0.35 13 1 -0.14 -0.09 0.17 -0.02 0.00 0.06 0.05 0.00 -0.13 14 1 0.16 0.15 0.13 0.06 0.00 -0.19 -0.09 -0.01 0.25 15 1 0.03 -0.06 0.07 0.13 0.02 -0.36 -0.18 -0.02 0.49 16 1 0.06 -0.15 0.06 0.00 0.02 -0.01 0.00 0.01 -0.02 17 1 -0.15 -0.18 0.21 0.01 0.01 -0.04 0.00 0.00 0.00 18 8 0.00 0.11 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.13 0.10 0.00 -0.01 0.01 0.00 0.00 -0.01 20 6 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.12 0.01 0.02 0.01 -0.05 0.01 0.00 -0.04 22 6 0.05 0.15 0.03 0.02 0.01 -0.04 0.01 0.00 -0.04 23 6 0.06 -0.09 0.05 0.01 -0.01 -0.02 0.01 0.00 -0.02 24 6 -0.15 -0.03 -0.04 -0.03 0.00 0.04 -0.01 0.00 0.03 25 6 -0.11 -0.03 -0.03 -0.03 0.00 0.07 -0.02 0.00 0.05 26 1 -0.03 -0.06 -0.07 0.17 -0.02 -0.49 0.13 -0.02 -0.36 27 1 -0.16 0.15 -0.13 0.08 0.00 -0.26 0.07 -0.01 -0.18 28 1 0.14 -0.09 -0.17 -0.03 0.00 0.09 -0.04 0.00 0.10 29 1 -0.10 0.22 -0.08 -0.15 0.02 0.35 -0.10 0.00 0.26 30 1 0.08 0.06 -0.01 -0.13 0.02 0.34 -0.09 0.01 0.25 31 1 -0.06 -0.15 -0.06 0.00 -0.01 -0.01 0.00 0.01 0.02 32 1 0.15 -0.18 -0.21 0.01 -0.01 -0.04 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 833.4590 869.2157 873.2630 Red. masses -- 2.1599 1.4804 1.2241 Frc consts -- 0.8840 0.6590 0.5500 IR Inten -- 65.6946 4.4413 0.7353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.11 0.00 0.04 -0.04 0.00 0.00 -0.01 2 6 0.12 0.00 0.17 0.07 0.00 0.04 0.00 0.00 0.00 3 6 -0.05 0.04 -0.11 0.00 -0.04 -0.04 0.00 0.00 0.01 4 6 -0.03 -0.02 -0.06 -0.03 0.05 0.02 0.00 0.00 0.01 5 6 -0.02 0.00 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 0.01 0.00 -0.04 -0.02 0.00 0.04 7 6 0.05 0.00 0.01 -0.02 0.00 0.02 0.01 0.00 -0.04 8 6 -0.01 -0.02 -0.03 -0.02 0.01 0.07 0.02 0.00 -0.06 9 6 -0.01 0.04 -0.01 0.01 -0.03 -0.02 -0.01 0.00 0.03 10 6 -0.01 0.03 0.00 0.03 -0.02 -0.03 -0.01 0.00 0.03 11 1 -0.02 0.01 0.01 -0.11 -0.04 0.32 0.12 0.01 -0.31 12 1 0.01 0.05 0.05 -0.04 -0.04 0.04 0.03 0.00 -0.09 13 1 -0.10 -0.02 0.21 0.12 0.03 -0.34 -0.09 0.00 0.25 14 1 0.06 0.05 0.02 0.07 0.00 -0.25 -0.13 -0.01 0.35 15 1 0.05 -0.01 -0.04 -0.12 -0.01 0.34 0.14 0.01 -0.38 16 1 0.01 -0.14 0.28 0.02 0.08 0.03 -0.02 0.00 -0.01 17 1 -0.01 -0.15 0.50 0.05 -0.09 0.07 -0.01 0.01 -0.03 18 8 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 19 6 -0.03 0.02 -0.06 -0.02 -0.05 0.02 0.00 0.00 -0.01 20 6 -0.02 0.00 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 -0.03 0.00 0.03 0.02 -0.03 0.01 0.00 -0.03 22 6 -0.01 -0.04 -0.02 0.01 0.03 -0.02 0.01 0.00 -0.03 23 6 -0.01 0.02 -0.03 -0.02 -0.01 0.07 -0.02 0.00 0.06 24 6 0.05 0.00 0.01 -0.02 0.00 0.02 -0.01 0.00 0.03 25 6 0.03 0.01 0.02 0.01 0.00 -0.04 0.02 0.00 -0.04 26 1 0.05 0.01 -0.04 -0.13 0.01 0.35 -0.14 0.01 0.38 27 1 0.06 -0.05 0.01 0.07 0.00 -0.25 0.13 -0.01 -0.34 28 1 -0.10 0.02 0.21 0.12 -0.03 -0.34 0.09 0.00 -0.25 29 1 0.01 -0.05 0.05 -0.04 0.04 0.04 -0.03 0.00 0.08 30 1 -0.02 -0.01 0.01 -0.11 0.04 0.33 -0.12 0.01 0.31 31 1 0.01 0.14 0.28 0.02 -0.08 0.03 0.02 0.00 0.01 32 1 -0.01 0.15 0.50 0.05 0.09 0.07 0.01 0.01 0.03 37 38 39 A A A Frequencies -- 882.7814 891.1960 897.3930 Red. masses -- 1.6786 1.2187 1.6970 Frc consts -- 0.7707 0.5703 0.8052 IR Inten -- 17.7625 0.5251 19.9699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.05 0.00 0.01 0.00 0.00 -0.07 0.04 2 6 0.07 0.00 0.05 0.00 -0.01 0.00 -0.05 0.00 -0.03 3 6 0.00 -0.07 -0.05 0.00 0.01 0.00 0.00 0.07 0.04 4 6 -0.03 0.07 0.04 0.00 0.00 0.01 0.03 -0.06 -0.05 5 6 0.01 0.01 0.00 0.01 0.00 -0.04 -0.03 -0.02 0.06 6 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 7 6 0.00 0.01 -0.06 -0.02 0.00 0.04 0.04 -0.01 -0.02 8 6 0.01 0.02 0.01 0.02 0.00 -0.05 -0.03 -0.02 0.05 9 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.04 -0.02 10 6 0.02 -0.03 -0.02 -0.02 0.00 0.05 0.00 0.03 -0.05 11 1 0.03 -0.04 -0.04 0.06 0.01 -0.16 -0.07 0.03 0.15 12 1 -0.02 -0.06 -0.05 0.04 0.00 -0.11 -0.05 0.05 0.23 13 1 0.07 0.04 -0.19 -0.16 -0.01 0.43 0.17 -0.01 -0.43 14 1 -0.20 -0.03 0.48 0.16 0.02 -0.43 -0.09 0.00 0.34 15 1 0.12 0.01 -0.31 -0.05 -0.01 0.15 0.02 0.01 -0.06 16 1 0.03 0.13 0.01 -0.03 0.00 -0.04 -0.01 -0.14 0.07 17 1 0.07 -0.11 0.01 0.00 0.02 -0.01 -0.07 0.09 0.04 18 8 -0.04 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 19 6 -0.03 -0.07 0.04 0.00 0.00 -0.01 0.03 0.06 -0.05 20 6 0.01 -0.01 0.00 -0.01 0.00 0.04 -0.03 0.02 0.06 21 6 0.02 0.03 -0.02 0.02 0.00 -0.05 0.00 -0.03 -0.05 22 6 0.00 0.04 0.04 0.00 0.00 0.01 0.00 -0.04 -0.01 23 6 0.01 -0.02 0.01 -0.02 0.00 0.05 -0.03 0.02 0.05 24 6 0.00 -0.01 -0.06 0.02 0.00 -0.04 0.04 0.01 -0.02 25 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 26 1 0.12 -0.01 -0.31 0.06 -0.01 -0.15 0.02 -0.01 -0.06 27 1 -0.20 0.03 0.48 -0.16 0.02 0.43 -0.09 0.00 0.34 28 1 0.07 -0.04 -0.19 0.16 -0.01 -0.43 0.17 0.01 -0.43 29 1 -0.02 0.06 -0.05 -0.04 0.00 0.11 -0.05 -0.06 0.22 30 1 0.03 0.04 -0.04 -0.06 0.01 0.16 -0.08 -0.03 0.16 31 1 0.03 -0.13 0.01 0.03 0.00 0.04 -0.01 0.14 0.07 32 1 0.07 0.11 0.01 0.00 0.02 0.01 -0.07 -0.09 0.04 40 41 42 A A A Frequencies -- 900.9979 901.2417 965.4726 Red. masses -- 1.1955 1.1800 4.0795 Frc consts -- 0.5718 0.5647 2.2405 IR Inten -- 12.9488 3.8900 0.1084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 0.25 -0.07 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.11 0.00 3 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.03 0.25 0.07 4 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.09 -0.07 5 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.04 -0.06 0.03 6 6 0.01 0.00 -0.02 0.02 0.00 -0.04 0.01 0.01 -0.01 7 6 -0.01 0.00 0.02 -0.02 0.00 0.04 0.05 -0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.01 0.00 -0.03 0.03 0.00 -0.07 -0.01 0.08 -0.01 10 6 -0.01 0.00 0.02 -0.02 -0.01 0.05 -0.04 0.03 -0.01 11 1 0.10 0.01 -0.24 0.21 0.02 -0.55 -0.03 0.05 -0.04 12 1 -0.11 -0.01 0.26 -0.25 -0.01 0.62 0.03 0.11 0.08 13 1 0.02 0.01 -0.06 0.06 0.01 -0.17 0.05 -0.04 -0.02 14 1 0.01 0.00 -0.03 0.01 0.00 -0.04 0.04 -0.01 0.06 15 1 -0.01 0.00 0.02 -0.01 0.00 0.04 0.01 0.01 0.03 16 1 0.01 0.02 0.00 0.01 0.03 0.00 -0.21 -0.38 0.21 17 1 0.01 -0.02 0.00 0.02 -0.02 -0.01 -0.13 0.28 0.09 18 8 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.21 0.00 19 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.09 0.07 20 6 -0.01 0.00 0.02 0.00 0.00 -0.01 0.04 -0.06 -0.03 21 6 -0.02 0.01 0.05 0.01 0.00 -0.02 0.04 0.03 0.01 22 6 0.03 0.00 -0.07 -0.01 0.00 0.03 0.01 0.08 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 -0.02 0.00 0.04 0.00 0.00 -0.02 -0.05 -0.01 -0.01 25 6 0.02 0.00 -0.04 -0.01 0.00 0.02 -0.01 0.01 0.01 26 1 -0.01 0.00 0.04 0.01 0.00 -0.02 -0.01 0.01 -0.03 27 1 0.01 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.01 -0.06 28 1 0.06 -0.01 -0.17 -0.03 0.00 0.09 -0.05 -0.04 0.02 29 1 -0.25 0.02 0.62 0.11 0.00 -0.28 -0.03 0.11 -0.08 30 1 0.21 -0.02 -0.55 -0.09 0.01 0.23 0.03 0.05 0.04 31 1 0.02 -0.04 0.00 0.00 0.00 0.00 0.21 -0.38 -0.21 32 1 0.02 0.03 0.00 0.00 0.00 0.01 0.13 0.28 -0.09 43 44 45 A A A Frequencies -- 981.0275 982.0869 1021.7371 Red. masses -- 1.2426 1.2252 6.1339 Frc consts -- 0.7046 0.6962 3.7728 IR Inten -- 0.6473 1.6323 5.2545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 0.01 0.04 0.04 0.00 0.01 -0.01 2 6 0.00 0.01 0.00 0.03 0.00 0.04 -0.03 0.00 0.03 3 6 0.01 -0.05 0.05 0.01 -0.03 0.03 0.00 -0.01 -0.01 4 6 -0.01 0.04 -0.06 -0.02 0.04 -0.06 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.26 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.20 -0.07 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 -0.01 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.26 -0.07 0.10 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.28 -0.11 0.08 12 1 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.05 0.01 -0.02 13 1 -0.02 0.00 0.02 -0.01 0.01 0.01 -0.17 -0.20 -0.07 14 1 0.00 0.00 -0.02 0.01 0.01 -0.01 0.02 -0.04 0.02 15 1 0.00 0.00 0.02 0.01 0.00 0.02 -0.15 0.25 -0.05 16 1 0.08 -0.14 0.50 0.06 -0.16 0.52 0.05 0.02 0.03 17 1 -0.12 0.13 -0.44 -0.11 0.12 -0.38 0.03 -0.03 -0.01 18 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.01 0.04 0.06 -0.02 -0.04 -0.06 0.00 0.00 0.00 20 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.26 0.06 0.10 22 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.04 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.20 -0.06 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.25 -0.02 26 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.15 -0.25 -0.05 27 1 0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 0.04 0.02 28 1 0.02 0.00 -0.01 -0.01 -0.01 0.02 -0.17 0.20 -0.06 29 1 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.05 -0.01 -0.02 30 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.27 0.11 0.08 31 1 -0.08 -0.14 -0.48 0.07 0.17 0.54 0.05 -0.02 0.03 32 1 0.11 0.13 0.43 -0.11 -0.12 -0.40 0.03 0.03 -0.01 46 47 48 A A A Frequencies -- 1022.2561 1070.9898 1072.2080 Red. masses -- 6.1984 2.3617 2.2684 Frc consts -- 3.8163 1.5961 1.5365 IR Inten -- 0.1151 2.2760 1.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 3 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 4 6 0.01 0.00 0.00 -0.01 0.02 0.01 0.00 -0.02 -0.01 5 6 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.01 6 6 0.11 -0.25 0.02 -0.05 0.00 -0.02 0.05 0.00 0.02 7 6 -0.05 0.01 -0.01 0.11 -0.08 0.04 -0.11 0.08 -0.04 8 6 0.16 0.20 0.06 0.06 0.08 0.03 -0.06 -0.08 -0.03 9 6 0.02 -0.04 0.01 -0.09 0.11 -0.03 0.09 -0.10 0.03 10 6 -0.26 0.06 -0.10 0.01 -0.06 0.00 -0.01 0.06 0.00 11 1 -0.27 0.10 -0.08 -0.03 -0.28 -0.02 0.03 0.28 0.01 12 1 0.05 -0.02 0.02 -0.33 0.02 -0.13 0.34 -0.01 0.14 13 1 0.17 0.20 0.07 0.07 0.10 0.03 -0.07 -0.10 -0.03 14 1 -0.03 0.04 -0.03 0.08 -0.35 0.02 -0.07 0.36 -0.01 15 1 0.15 -0.25 0.05 -0.25 -0.08 -0.09 0.26 0.08 0.09 16 1 0.00 -0.01 0.01 -0.02 0.02 0.01 -0.02 -0.03 -0.01 17 1 0.00 0.00 -0.02 0.03 0.01 -0.02 -0.05 0.01 0.03 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 6 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.01 20 6 0.00 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.01 21 6 0.26 0.07 0.10 0.01 0.06 0.00 0.01 0.06 0.00 22 6 -0.02 -0.04 -0.01 -0.09 -0.11 -0.03 -0.09 -0.10 -0.03 23 6 -0.16 0.20 -0.07 0.06 -0.08 0.03 0.06 -0.08 0.03 24 6 0.05 0.01 0.01 0.12 0.08 0.04 0.11 0.07 0.04 25 6 -0.11 -0.26 -0.02 -0.05 0.00 -0.02 -0.05 0.00 -0.02 26 1 -0.15 -0.26 -0.05 -0.26 0.08 -0.09 -0.25 0.08 -0.09 27 1 0.03 0.04 0.03 0.08 0.35 0.02 0.07 0.35 0.01 28 1 -0.18 0.20 -0.07 0.07 -0.10 0.03 0.07 -0.09 0.03 29 1 -0.06 -0.02 -0.02 -0.34 -0.02 -0.13 -0.33 -0.01 -0.13 30 1 0.28 0.10 0.08 -0.03 0.28 -0.02 -0.03 0.28 -0.01 31 1 0.00 -0.01 0.00 -0.02 -0.02 0.01 0.02 -0.03 0.01 32 1 0.01 0.00 0.02 0.03 -0.01 -0.02 0.05 0.01 -0.03 49 50 51 A A A Frequencies -- 1122.5825 1130.8929 1137.9376 Red. masses -- 2.4588 1.6380 2.2653 Frc consts -- 1.8256 1.2343 1.7283 IR Inten -- 138.4841 5.8740 160.6647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.04 0.01 -0.02 0.00 0.00 -0.02 0.03 2 6 0.21 0.00 -0.14 0.00 0.00 0.00 0.21 0.00 -0.13 3 6 0.02 0.05 0.04 -0.01 -0.02 0.00 0.00 0.02 0.03 4 6 -0.06 0.00 0.03 -0.01 0.01 0.00 -0.07 0.03 0.02 5 6 -0.07 -0.02 -0.03 0.05 -0.01 0.02 0.02 -0.04 0.00 6 6 -0.01 -0.07 -0.01 0.02 0.08 0.01 0.02 0.07 0.01 7 6 0.07 0.01 0.03 -0.06 0.00 -0.02 -0.04 0.01 -0.01 8 6 -0.05 0.02 -0.02 0.05 -0.04 0.02 0.03 -0.05 0.01 9 6 0.01 -0.03 0.00 -0.01 0.05 0.00 0.00 0.06 0.00 10 6 0.06 0.03 0.02 -0.07 -0.04 -0.02 -0.05 -0.03 -0.02 11 1 0.12 0.33 0.04 -0.12 -0.32 -0.05 -0.08 -0.23 -0.06 12 1 -0.07 -0.07 -0.03 0.14 0.11 0.05 0.16 0.12 0.06 13 1 -0.26 0.21 -0.09 0.30 -0.27 0.10 0.25 -0.24 0.08 14 1 0.11 0.22 0.05 -0.10 -0.20 -0.04 -0.06 -0.11 -0.03 15 1 -0.13 -0.12 -0.06 0.23 0.17 0.09 0.26 0.17 0.10 16 1 -0.15 -0.01 -0.07 -0.03 -0.01 0.00 -0.20 -0.04 -0.04 17 1 -0.19 0.12 0.04 0.00 -0.02 0.01 -0.18 0.08 0.05 18 8 -0.03 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 0.02 19 6 -0.06 0.00 0.03 0.01 0.01 0.00 -0.07 -0.03 0.02 20 6 -0.07 0.02 -0.03 -0.05 -0.01 -0.02 0.01 0.04 0.00 21 6 0.06 -0.03 0.02 0.07 -0.04 0.02 -0.05 0.03 -0.02 22 6 0.01 0.03 0.00 0.01 0.05 0.00 0.00 -0.06 0.00 23 6 -0.05 -0.02 -0.02 -0.05 -0.04 -0.02 0.03 0.05 0.01 24 6 0.07 -0.01 0.03 0.06 0.00 0.02 -0.04 -0.01 -0.01 25 6 -0.01 0.07 -0.01 -0.02 0.08 -0.01 0.02 -0.07 0.01 26 1 -0.13 0.12 -0.06 -0.23 0.17 -0.09 0.26 -0.17 0.10 27 1 0.11 -0.22 0.05 0.10 -0.20 0.04 -0.06 0.11 -0.03 28 1 -0.26 -0.21 -0.09 -0.30 -0.27 -0.10 0.25 0.24 0.08 29 1 -0.08 0.07 -0.03 -0.14 0.11 -0.05 0.16 -0.12 0.06 30 1 0.12 -0.33 0.04 0.12 -0.32 0.05 -0.08 0.22 -0.06 31 1 -0.15 0.01 -0.07 0.03 -0.01 0.00 -0.20 0.04 -0.04 32 1 -0.19 -0.12 0.04 0.00 -0.02 -0.01 -0.18 -0.08 0.05 52 53 54 A A A Frequencies -- 1215.6830 1215.9911 1223.9762 Red. masses -- 1.1073 1.0826 1.8857 Frc consts -- 0.9642 0.9431 1.6644 IR Inten -- 0.5959 0.1141 7.0092 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 0.05 -0.01 -0.01 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.04 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.01 -0.01 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.04 0.02 5 6 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.10 -0.12 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 6 -0.01 -0.03 -0.01 0.01 0.03 0.00 0.04 0.00 0.02 8 6 -0.03 0.03 -0.01 0.03 -0.02 0.01 -0.02 -0.01 -0.01 9 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 0.06 0.01 10 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 11 1 -0.01 -0.12 -0.01 0.01 0.11 0.01 -0.01 0.07 0.01 12 1 0.26 0.09 0.10 -0.27 -0.10 -0.10 0.24 0.15 0.09 13 1 -0.34 0.31 -0.12 0.34 -0.30 0.12 -0.11 0.08 -0.04 14 1 -0.07 -0.39 -0.04 0.07 0.38 0.04 0.05 0.03 0.02 15 1 0.07 0.03 0.03 -0.09 -0.04 -0.03 0.25 0.07 0.09 16 1 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.05 0.02 17 1 -0.10 0.01 0.03 0.04 0.00 -0.01 0.49 -0.08 -0.14 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.04 0.02 20 6 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.10 0.12 -0.05 21 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 22 6 0.02 0.00 0.01 0.02 0.00 0.01 0.01 -0.06 0.01 23 6 -0.02 -0.03 -0.01 -0.03 -0.02 -0.01 -0.02 0.01 -0.01 24 6 -0.01 0.03 -0.01 -0.01 0.03 0.00 0.04 0.00 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 26 1 0.07 -0.03 0.03 0.09 -0.04 0.03 0.25 -0.07 0.09 27 1 -0.07 0.39 -0.04 -0.07 0.38 -0.04 0.05 -0.03 0.02 28 1 -0.34 -0.30 -0.12 -0.34 -0.31 -0.12 -0.10 -0.08 -0.04 29 1 0.26 -0.09 0.10 0.27 -0.10 0.11 0.24 -0.15 0.09 30 1 -0.01 0.12 -0.01 -0.01 0.11 -0.01 -0.01 -0.07 0.01 31 1 0.00 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 0.02 32 1 -0.10 -0.01 0.03 -0.04 0.00 0.02 0.49 0.08 -0.14 55 56 57 A A A Frequencies -- 1230.6758 1240.9548 1242.0999 Red. masses -- 2.2856 1.1293 1.1353 Frc consts -- 2.0395 1.0247 1.0320 IR Inten -- 1.8192 9.0023 0.0630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 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 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.13 -0.14 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.04 0.01 0.01 0.04 0.01 0.01 7 6 0.05 0.00 0.02 0.00 -0.03 0.00 -0.01 -0.03 0.00 8 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.01 0.07 0.00 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 10 6 -0.01 -0.03 -0.01 0.01 0.04 0.00 0.01 0.04 0.00 11 1 0.00 0.12 0.03 0.05 0.34 0.03 0.06 0.35 0.03 12 1 0.20 0.14 0.08 -0.31 -0.12 -0.12 -0.33 -0.13 -0.13 13 1 -0.05 0.03 -0.02 0.02 -0.03 0.01 0.02 -0.03 0.01 14 1 0.07 0.08 0.03 -0.05 -0.31 -0.03 -0.06 -0.32 -0.03 15 1 0.32 0.09 0.12 0.32 0.12 0.12 0.32 0.12 0.12 16 1 -0.01 0.09 0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 17 1 0.43 -0.05 -0.15 0.00 0.00 0.00 -0.02 0.00 0.01 18 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.13 -0.14 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.03 0.01 0.01 -0.04 0.00 -0.01 0.04 0.00 22 6 -0.01 0.06 0.00 -0.03 0.01 -0.01 0.03 -0.01 0.01 23 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 24 6 -0.05 0.00 -0.02 0.00 0.03 0.00 0.01 -0.03 0.00 25 6 0.00 -0.02 0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 26 1 -0.32 0.09 -0.12 0.34 -0.13 0.13 -0.31 0.12 -0.12 27 1 -0.07 0.08 -0.03 -0.05 0.32 -0.03 0.05 -0.31 0.03 28 1 0.05 0.03 0.02 0.02 0.03 0.01 -0.02 -0.03 -0.01 29 1 -0.20 0.14 -0.08 -0.32 0.13 -0.13 0.32 -0.13 0.12 30 1 0.00 0.12 -0.03 0.06 -0.35 0.04 -0.06 0.33 -0.03 31 1 0.01 0.09 -0.01 0.02 -0.02 -0.01 -0.02 0.01 0.01 32 1 -0.43 -0.05 0.15 0.00 0.00 0.00 0.02 0.00 -0.01 58 59 60 A A A Frequencies -- 1313.2111 1318.8382 1383.1525 Red. masses -- 1.2198 1.2034 1.2872 Frc consts -- 1.2394 1.2332 1.4508 IR Inten -- 0.9611 4.6308 6.5270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 2 6 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 3 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 4 6 0.03 0.01 0.01 -0.02 -0.01 0.00 0.01 0.03 0.00 5 6 -0.07 0.01 -0.04 0.07 -0.02 0.03 0.03 -0.06 0.00 6 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.02 0.01 0.01 7 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 9 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 10 6 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.01 -0.05 -0.01 11 1 -0.01 -0.16 -0.01 0.01 0.18 0.01 0.05 0.39 0.04 12 1 0.00 0.01 0.00 0.02 0.00 0.01 0.23 0.11 0.09 13 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.14 -0.12 0.05 14 1 0.04 0.11 0.02 -0.04 -0.11 -0.02 -0.03 -0.19 -0.02 15 1 0.22 0.06 0.08 -0.21 -0.06 -0.08 -0.25 -0.09 -0.10 16 1 0.42 0.29 0.03 -0.40 -0.28 -0.03 0.16 0.13 0.02 17 1 -0.33 0.07 0.09 0.37 -0.08 -0.12 -0.16 0.02 0.05 18 8 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 19 6 0.03 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.03 0.00 20 6 -0.07 -0.01 -0.04 -0.06 -0.02 -0.03 0.03 0.07 0.00 21 6 0.01 0.03 0.00 0.01 0.02 0.00 -0.02 0.05 -0.01 22 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.03 -0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 24 6 0.01 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 0.00 25 6 0.00 0.02 0.00 0.00 0.02 0.00 0.02 -0.01 0.01 26 1 0.22 -0.06 0.08 0.21 -0.05 0.08 -0.27 0.10 -0.11 27 1 0.04 -0.12 0.02 0.03 -0.11 0.02 -0.03 0.20 -0.02 28 1 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.15 0.13 0.05 29 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.24 -0.12 0.09 30 1 -0.01 0.16 -0.01 -0.01 0.18 -0.01 0.06 -0.42 0.04 31 1 0.43 -0.30 0.03 0.40 -0.27 0.03 0.18 -0.14 0.02 32 1 -0.34 -0.07 0.09 -0.36 -0.08 0.12 -0.17 -0.02 0.05 61 62 63 A A A Frequencies -- 1384.9724 1464.6271 1466.6344 Red. masses -- 1.2718 3.0076 4.5771 Frc consts -- 1.4373 3.8013 5.8007 IR Inten -- 10.8629 9.7111 1.2325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 0.04 -0.03 0.02 0.04 -0.02 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 0.00 0.02 3 6 -0.01 -0.01 0.00 -0.05 0.04 0.03 0.02 -0.04 -0.02 4 6 0.01 0.03 0.00 -0.03 -0.09 -0.02 0.04 0.08 0.01 5 6 0.03 -0.06 0.00 -0.08 0.13 -0.03 0.13 -0.17 0.04 6 6 0.02 0.01 0.01 0.13 0.02 0.05 -0.17 -0.03 -0.06 7 6 0.01 0.02 0.00 -0.01 -0.06 -0.01 0.02 0.09 0.01 8 6 -0.03 0.03 -0.01 -0.10 0.08 -0.03 0.14 -0.11 0.05 9 6 -0.03 0.01 -0.01 0.08 -0.01 0.03 -0.11 0.00 -0.04 10 6 -0.01 -0.05 -0.01 0.01 -0.08 0.00 -0.01 0.11 0.00 11 1 0.06 0.41 0.04 0.01 -0.09 0.00 -0.02 0.10 0.00 12 1 0.24 0.11 0.09 0.02 -0.04 0.00 -0.03 0.05 0.00 13 1 0.15 -0.13 0.05 0.17 -0.17 0.06 -0.24 0.23 -0.08 14 1 -0.03 -0.20 -0.02 -0.03 -0.16 -0.01 0.04 0.20 0.02 15 1 -0.26 -0.10 -0.10 -0.13 -0.08 -0.06 0.15 0.10 0.06 16 1 0.18 0.15 0.03 0.19 0.07 0.01 -0.02 0.03 0.01 17 1 -0.19 0.03 0.07 0.46 -0.04 -0.16 -0.34 0.02 0.11 18 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 19 6 -0.01 0.03 0.00 0.03 -0.09 0.02 0.04 -0.08 0.01 20 6 -0.02 -0.06 0.00 0.09 0.13 0.03 0.13 0.17 0.04 21 6 0.01 -0.05 0.01 -0.01 -0.08 0.00 -0.01 -0.11 0.00 22 6 0.02 0.01 0.01 -0.08 -0.01 -0.03 -0.11 0.00 -0.04 23 6 0.03 0.03 0.01 0.10 0.08 0.04 0.14 0.11 0.05 24 6 -0.01 0.02 0.00 0.01 -0.06 0.01 0.02 -0.09 0.01 25 6 -0.02 0.01 -0.01 -0.13 0.02 -0.05 -0.17 0.03 -0.06 26 1 0.24 -0.09 0.10 0.13 -0.08 0.06 0.15 -0.10 0.06 27 1 0.03 -0.19 0.02 0.03 -0.17 0.01 0.04 -0.20 0.02 28 1 -0.14 -0.12 -0.05 -0.17 -0.17 -0.06 -0.24 -0.23 -0.08 29 1 -0.22 0.11 -0.09 -0.02 -0.04 0.00 -0.03 -0.05 0.00 30 1 -0.05 0.38 -0.03 -0.01 -0.09 0.00 -0.02 -0.10 0.00 31 1 -0.17 0.14 -0.02 -0.19 0.07 -0.01 -0.02 -0.03 0.01 32 1 0.18 0.02 -0.07 -0.46 -0.04 0.16 -0.34 -0.02 0.11 64 65 66 A A A Frequencies -- 1479.2328 1490.3441 1507.2305 Red. masses -- 1.9439 2.0320 2.2633 Frc consts -- 2.5061 2.6592 3.0293 IR Inten -- 3.8378 10.0074 9.3053 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 0.05 0.05 -0.04 -0.05 0.00 0.01 2 6 0.00 0.00 0.00 -0.07 0.00 0.03 0.00 0.00 0.00 3 6 -0.08 0.04 0.04 0.05 -0.05 -0.04 0.05 0.00 -0.01 4 6 -0.03 -0.06 -0.02 0.06 0.07 0.02 0.00 0.00 0.01 5 6 0.06 -0.04 0.01 -0.03 0.00 0.00 -0.06 0.05 -0.02 6 6 -0.05 -0.02 -0.02 0.02 0.04 0.01 -0.02 -0.08 -0.01 7 6 0.00 0.07 0.00 -0.02 -0.09 -0.01 0.06 0.10 0.03 8 6 0.05 -0.04 0.02 -0.01 0.02 0.00 -0.04 0.03 -0.01 9 6 -0.06 -0.03 -0.02 0.06 0.06 0.02 -0.07 -0.08 -0.03 10 6 0.01 0.08 0.01 -0.03 -0.08 -0.02 0.07 0.06 0.03 11 1 -0.01 -0.06 -0.01 0.00 0.16 0.02 0.04 -0.23 0.00 12 1 0.02 0.00 0.01 -0.08 0.01 -0.03 0.23 0.02 0.09 13 1 -0.02 0.02 -0.01 -0.10 0.10 -0.03 0.28 -0.26 0.10 14 1 -0.02 -0.07 -0.01 0.03 0.22 0.02 0.00 -0.30 -0.01 15 1 -0.03 -0.02 -0.01 0.03 0.05 0.02 0.14 -0.03 0.05 16 1 0.45 0.26 0.05 -0.38 -0.23 -0.04 -0.17 -0.11 -0.02 17 1 0.39 -0.05 -0.13 -0.36 0.02 0.11 -0.09 0.03 0.03 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.03 -0.06 0.02 0.06 -0.07 0.02 0.00 0.00 -0.01 20 6 -0.06 -0.04 -0.02 -0.02 0.00 0.00 0.07 0.05 0.02 21 6 -0.01 0.08 -0.01 -0.03 0.08 -0.02 -0.07 0.06 -0.03 22 6 0.06 -0.03 0.02 0.06 -0.06 0.02 0.07 -0.09 0.03 23 6 -0.05 -0.04 -0.02 -0.01 -0.02 0.00 0.04 0.03 0.01 24 6 0.00 0.07 0.00 -0.02 0.09 -0.01 -0.06 0.10 -0.03 25 6 0.05 -0.02 0.02 0.02 -0.04 0.01 0.02 -0.08 0.01 26 1 0.03 -0.02 0.01 0.03 -0.05 0.02 -0.14 -0.03 -0.05 27 1 0.02 -0.07 0.01 0.03 -0.22 0.02 0.00 -0.31 0.01 28 1 0.02 0.02 0.01 -0.10 -0.10 -0.03 -0.28 -0.26 -0.10 29 1 -0.02 0.00 -0.01 -0.08 -0.01 -0.03 -0.24 0.02 -0.10 30 1 0.01 -0.07 0.01 0.00 -0.16 0.02 -0.04 -0.23 0.00 31 1 -0.45 0.26 -0.05 -0.38 0.23 -0.04 0.17 -0.11 0.02 32 1 -0.39 -0.05 0.13 -0.36 -0.02 0.11 0.09 0.03 -0.03 67 68 69 A A A Frequencies -- 1511.4730 1552.7602 1554.6349 Red. masses -- 2.0346 2.2145 2.2767 Frc consts -- 2.7386 3.1458 3.2420 IR Inten -- 7.0416 2.7755 28.7270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 0.04 0.00 -0.01 0.04 0.01 -0.01 2 6 0.06 0.00 -0.03 0.00 0.01 0.00 -0.04 0.00 0.01 3 6 -0.06 0.02 0.03 -0.04 0.00 0.01 0.04 -0.01 -0.01 4 6 -0.03 -0.03 -0.01 0.01 -0.03 -0.01 0.01 0.04 0.01 5 6 0.07 -0.05 0.02 0.05 0.09 0.02 -0.06 -0.09 -0.02 6 6 0.03 0.07 0.02 -0.08 0.00 -0.03 0.08 0.00 0.03 7 6 -0.06 -0.07 -0.02 0.02 -0.10 0.00 -0.01 0.11 0.00 8 6 0.04 -0.04 0.01 0.03 0.07 0.01 -0.03 -0.07 -0.01 9 6 0.06 0.07 0.03 -0.09 -0.02 -0.04 0.09 0.02 0.04 10 6 -0.06 -0.03 -0.02 0.02 -0.08 0.01 -0.02 0.08 -0.01 11 1 -0.04 0.15 -0.01 0.09 0.28 0.04 -0.09 -0.28 -0.04 12 1 -0.23 -0.03 -0.09 0.29 0.13 0.11 -0.29 -0.13 -0.11 13 1 -0.25 0.22 -0.09 0.10 0.03 0.04 -0.09 -0.03 -0.03 14 1 -0.02 0.21 0.00 0.09 0.29 0.04 -0.09 -0.29 -0.04 15 1 -0.17 0.00 -0.07 0.30 0.15 0.12 -0.28 -0.15 -0.11 16 1 0.30 0.19 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.00 17 1 0.22 -0.03 -0.06 0.10 -0.03 -0.04 -0.14 0.02 0.05 18 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.03 0.03 -0.01 -0.01 -0.03 0.01 0.01 -0.04 0.01 20 6 0.07 0.05 0.02 -0.05 0.09 -0.02 -0.06 0.09 -0.02 21 6 -0.06 0.03 -0.02 -0.02 -0.08 -0.01 -0.02 -0.08 -0.01 22 6 0.06 -0.07 0.03 0.09 -0.02 0.04 0.09 -0.02 0.04 23 6 0.04 0.04 0.01 -0.03 0.07 -0.01 -0.03 0.07 -0.01 24 6 -0.06 0.07 -0.02 -0.02 -0.10 0.00 -0.01 -0.11 0.00 25 6 0.03 -0.07 0.01 0.08 0.00 0.03 0.08 0.00 0.03 26 1 -0.17 0.00 -0.07 -0.30 0.15 -0.12 -0.28 0.15 -0.11 27 1 -0.02 -0.21 0.00 -0.09 0.29 -0.04 -0.09 0.29 -0.04 28 1 -0.25 -0.22 -0.09 -0.10 0.03 -0.04 -0.09 0.03 -0.03 29 1 -0.22 0.03 -0.09 -0.29 0.13 -0.12 -0.29 0.13 -0.11 30 1 -0.04 -0.15 -0.01 -0.09 0.28 -0.04 -0.09 0.28 -0.04 31 1 0.29 -0.19 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.00 32 1 0.22 0.03 -0.06 -0.10 -0.03 0.04 -0.14 -0.02 0.05 70 71 72 A A A Frequencies -- 1644.6051 1646.7163 1673.2180 Red. masses -- 5.8671 5.5274 5.7670 Frc consts -- 9.3496 8.8310 9.5127 IR Inten -- 1.9744 24.1450 0.1300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.02 -0.07 0.01 0.01 -0.03 0.00 0.00 2 6 0.00 0.10 0.00 0.03 0.00 -0.01 0.00 0.11 0.00 3 6 0.11 0.01 -0.02 -0.07 -0.01 0.01 0.03 0.00 0.00 4 6 -0.10 -0.06 0.00 0.05 0.04 0.00 -0.05 -0.03 -0.01 5 6 -0.10 0.15 -0.03 0.12 -0.14 0.03 0.10 0.11 0.04 6 6 0.13 -0.02 0.04 -0.13 0.02 -0.05 -0.17 -0.12 -0.07 7 6 -0.08 0.11 -0.03 0.08 -0.11 0.03 0.09 0.18 0.04 8 6 0.20 -0.16 0.07 -0.20 0.16 -0.07 -0.08 -0.06 -0.03 9 6 -0.14 0.05 -0.05 0.15 -0.05 0.05 0.17 0.11 0.07 10 6 0.04 -0.14 0.02 -0.05 0.13 -0.02 -0.09 -0.18 -0.04 11 1 0.11 0.18 0.05 -0.11 -0.18 -0.05 -0.03 0.24 0.00 12 1 0.08 0.16 0.03 -0.08 -0.16 -0.04 -0.23 -0.04 -0.09 13 1 -0.26 0.25 -0.09 0.26 -0.25 0.09 -0.04 -0.11 -0.02 14 1 -0.13 -0.06 -0.05 0.13 0.06 0.05 0.03 -0.25 0.00 15 1 -0.14 -0.12 -0.06 0.14 0.13 0.06 0.27 0.04 0.10 16 1 -0.04 -0.01 0.02 0.06 0.04 0.00 0.03 0.01 0.02 17 1 0.02 0.04 0.01 0.04 -0.04 -0.02 0.07 -0.01 -0.02 18 8 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 19 6 0.10 -0.06 0.00 0.06 -0.04 0.00 0.05 -0.03 0.01 20 6 0.10 0.15 0.03 0.12 0.15 0.04 -0.10 0.11 -0.04 21 6 -0.04 -0.13 -0.02 -0.05 -0.13 -0.02 0.09 -0.17 0.03 22 6 0.14 0.05 0.05 0.15 0.05 0.06 -0.17 0.10 -0.07 23 6 -0.19 -0.16 -0.07 -0.20 -0.17 -0.07 0.08 -0.06 0.03 24 6 0.08 0.11 0.03 0.08 0.11 0.03 -0.09 0.17 -0.04 25 6 -0.13 -0.02 -0.04 -0.13 -0.02 -0.05 0.17 -0.12 0.07 26 1 0.14 -0.12 0.06 0.14 -0.13 0.06 -0.26 0.04 -0.10 27 1 0.13 -0.06 0.05 0.13 -0.06 0.05 -0.03 -0.24 0.00 28 1 0.26 0.25 0.09 0.26 0.25 0.09 0.04 -0.11 0.02 29 1 -0.07 0.16 -0.03 -0.08 0.16 -0.04 0.23 -0.04 0.09 30 1 -0.11 0.18 -0.05 -0.11 0.19 -0.05 0.03 0.23 0.00 31 1 0.04 -0.01 -0.02 0.06 -0.04 0.00 -0.03 0.01 -0.02 32 1 -0.02 0.04 -0.01 0.04 0.04 -0.02 -0.07 -0.01 0.01 73 74 75 A A A Frequencies -- 1673.4897 1674.9030 1691.4203 Red. masses -- 5.6153 8.0477 7.0659 Frc consts -- 9.2655 13.3015 11.9103 IR Inten -- 7.4433 1.7486 302.1161 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.01 0.29 -0.01 -0.05 0.33 -0.03 -0.06 2 6 -0.03 0.00 0.01 0.00 -0.30 0.00 -0.14 0.00 0.05 3 6 0.06 0.00 -0.01 -0.29 -0.01 0.05 0.33 0.03 -0.06 4 6 -0.04 0.01 0.01 0.31 0.09 0.00 -0.33 -0.12 0.00 5 6 -0.06 -0.12 -0.03 -0.11 0.05 -0.03 0.13 0.03 0.03 6 6 0.15 0.13 0.06 0.00 -0.06 0.00 -0.06 0.00 -0.02 7 6 -0.08 -0.20 -0.04 0.00 0.13 0.00 0.02 -0.02 0.01 8 6 0.05 0.08 0.02 0.05 -0.10 0.02 -0.04 0.03 -0.02 9 6 -0.15 -0.11 -0.06 -0.01 0.06 -0.01 0.05 0.01 0.02 10 6 0.07 0.19 0.03 0.01 -0.11 0.00 -0.04 -0.01 -0.01 11 1 0.01 -0.26 -0.01 0.06 0.14 0.02 -0.03 0.06 -0.02 12 1 0.21 0.02 0.09 -0.02 0.06 0.00 -0.06 -0.04 -0.03 13 1 0.07 0.09 0.03 -0.11 0.05 -0.04 0.03 -0.04 0.01 14 1 -0.01 0.26 0.01 -0.04 -0.14 -0.02 0.03 0.01 0.01 15 1 -0.25 -0.01 -0.09 0.02 -0.07 0.01 0.07 0.05 0.02 16 1 0.01 0.05 0.01 -0.17 -0.24 -0.11 0.18 0.24 0.12 17 1 -0.08 0.03 0.04 0.02 -0.10 -0.08 -0.23 0.15 0.15 18 8 0.00 0.00 0.00 0.00 0.18 0.00 0.02 0.00 0.00 19 6 -0.04 -0.01 0.01 -0.30 0.09 0.00 -0.33 0.12 0.00 20 6 -0.06 0.12 -0.03 0.11 0.05 0.03 0.13 -0.03 0.03 21 6 0.08 -0.19 0.03 -0.01 -0.10 0.00 -0.04 0.01 -0.01 22 6 -0.15 0.12 -0.06 0.02 0.05 0.01 0.05 -0.01 0.02 23 6 0.05 -0.09 0.02 -0.06 -0.09 -0.02 -0.04 -0.03 -0.02 24 6 -0.08 0.20 -0.04 0.00 0.12 0.00 0.02 0.02 0.01 25 6 0.15 -0.13 0.06 -0.01 -0.06 0.00 -0.06 0.00 -0.02 26 1 -0.25 0.01 -0.09 -0.02 -0.07 -0.01 0.07 -0.05 0.02 27 1 -0.01 -0.27 0.01 0.04 -0.14 0.02 0.03 -0.01 0.01 28 1 0.08 -0.09 0.03 0.11 0.05 0.04 0.03 0.04 0.01 29 1 0.22 -0.02 0.09 0.02 0.06 0.00 -0.06 0.04 -0.03 30 1 0.01 0.26 -0.01 -0.06 0.14 -0.02 -0.03 -0.06 -0.02 31 1 0.02 -0.06 0.01 0.17 -0.24 0.11 0.18 -0.24 0.12 32 1 -0.08 -0.03 0.04 -0.02 -0.09 0.08 -0.23 -0.15 0.15 76 77 78 A A A Frequencies -- 1729.7606 3169.7011 3170.1867 Red. masses -- 8.1332 1.0859 1.0863 Frc consts -- 14.3378 6.4280 6.4321 IR Inten -- 27.7107 4.7121 12.7655 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 -0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 2 6 0.00 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.17 -0.08 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 4 6 0.19 0.09 0.01 0.03 -0.04 -0.02 -0.03 0.04 0.02 5 6 -0.06 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.02 -0.01 0.01 -0.04 0.00 -0.01 0.04 0.00 16 1 -0.18 -0.16 -0.10 -0.38 0.52 0.23 0.37 -0.50 -0.22 17 1 0.26 -0.17 -0.13 -0.06 -0.21 -0.06 0.05 0.17 0.05 18 8 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.19 0.09 -0.01 0.03 0.04 -0.02 0.03 0.04 -0.02 20 6 0.06 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 -0.02 0.01 0.01 0.04 0.00 0.01 0.04 0.00 27 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.02 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.18 -0.16 0.10 -0.36 -0.49 0.22 -0.39 -0.53 0.24 32 1 -0.26 -0.17 0.14 -0.06 0.20 -0.06 -0.05 0.18 -0.05 79 80 81 A A A Frequencies -- 3204.6780 3209.1650 3209.4033 Red. masses -- 1.0917 1.0885 1.0885 Frc consts -- 6.6056 6.6050 6.6056 IR Inten -- 3.2406 6.4939 0.4971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 0.00 0.01 0.00 0.00 0.01 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 -0.05 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 7 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.00 -0.01 0.00 -0.02 0.06 -0.01 -0.02 0.06 -0.01 13 1 0.01 0.01 0.00 -0.07 -0.08 -0.03 -0.07 -0.08 -0.03 14 1 -0.03 0.01 -0.01 0.24 -0.05 0.09 0.24 -0.05 0.09 15 1 0.04 -0.10 0.01 -0.21 0.59 -0.05 -0.21 0.59 -0.05 16 1 -0.12 0.16 0.07 0.00 0.00 0.00 -0.04 0.06 0.03 17 1 0.18 0.62 0.18 -0.04 -0.13 -0.04 0.03 0.09 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 24 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.01 25 6 0.00 -0.01 0.00 -0.02 -0.05 0.00 0.02 0.05 0.00 26 1 0.04 0.10 0.01 0.21 0.59 0.05 -0.21 -0.60 -0.05 27 1 -0.03 -0.01 -0.01 -0.24 -0.05 -0.09 0.24 0.05 0.09 28 1 0.01 -0.01 0.00 0.06 -0.08 0.03 -0.07 0.09 -0.03 29 1 0.00 0.01 0.00 0.02 0.06 0.01 -0.02 -0.06 -0.01 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 31 1 -0.12 -0.16 0.07 0.00 0.00 0.00 -0.04 -0.06 0.03 32 1 0.17 -0.61 0.17 0.04 -0.13 0.04 0.03 -0.09 0.03 82 83 84 A A A Frequencies -- 3212.7266 3222.6091 3222.6321 Red. masses -- 1.0913 1.0883 1.0883 Frc consts -- 6.6365 6.6589 6.6591 IR Inten -- 21.5727 0.4091 1.5447 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 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 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.03 0.04 0.01 -0.02 -0.02 -0.01 9 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.04 -0.01 0.02 -0.03 0.01 -0.01 12 1 -0.01 0.02 0.00 -0.16 0.46 -0.05 0.10 -0.29 0.03 13 1 -0.02 -0.02 -0.01 -0.35 -0.44 -0.14 0.22 0.28 0.09 14 1 0.05 -0.01 0.02 0.24 -0.05 0.09 -0.15 0.03 -0.05 15 1 -0.04 0.11 -0.01 0.08 -0.24 0.02 -0.05 0.15 -0.01 16 1 -0.11 0.14 0.06 0.01 -0.01 -0.01 -0.01 0.01 0.00 17 1 0.17 0.61 0.17 0.00 -0.01 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.04 0.00 23 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.03 -0.04 0.01 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 25 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 26 1 0.04 0.11 0.01 0.05 0.15 0.01 0.08 0.24 0.02 27 1 -0.05 -0.01 -0.02 0.15 0.03 0.05 0.24 0.05 0.09 28 1 0.02 -0.02 0.01 -0.22 0.28 -0.09 -0.35 0.44 -0.14 29 1 0.01 0.02 0.00 -0.10 -0.29 -0.03 -0.16 -0.46 -0.05 30 1 0.00 0.00 0.00 0.03 0.01 0.01 0.04 0.01 0.02 31 1 0.11 0.14 -0.06 0.01 0.01 0.00 0.01 0.01 -0.01 32 1 -0.18 0.62 -0.18 0.00 0.00 0.00 0.00 0.01 0.00 85 86 87 A A A Frequencies -- 3233.6297 3233.6725 3244.4464 Red. masses -- 1.0936 1.0936 1.0989 Frc consts -- 6.7373 6.7374 6.8151 IR Inten -- 16.8162 24.5228 30.6611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 -0.04 0.01 -0.02 0.03 -0.01 0.01 -0.03 0.01 -0.01 8 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 9 6 -0.02 0.04 -0.01 0.01 -0.03 0.00 0.01 -0.03 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.01 -0.02 0.03 -0.01 0.01 0.03 -0.01 0.01 12 1 0.18 -0.51 0.06 -0.13 0.38 -0.04 -0.10 0.29 -0.03 13 1 -0.09 -0.11 -0.04 0.07 0.08 0.03 0.30 0.38 0.12 14 1 0.50 -0.10 0.18 -0.37 0.07 -0.13 0.38 -0.08 0.14 15 1 0.06 -0.18 0.02 -0.05 0.13 -0.01 0.04 -0.11 0.01 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.00 23 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.03 -0.01 24 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.02 -0.03 -0.01 -0.01 25 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 26 1 0.05 0.13 0.01 0.06 0.18 0.02 0.03 0.10 0.01 27 1 0.37 0.07 0.13 0.50 0.10 0.18 0.35 0.07 0.13 28 1 -0.07 0.08 -0.03 -0.09 0.11 -0.04 0.28 -0.36 0.11 29 1 0.13 0.38 0.04 0.17 0.51 0.06 -0.10 -0.27 -0.03 30 1 -0.03 -0.01 -0.01 -0.04 -0.01 -0.02 0.03 0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3244.5237 3302.0005 3302.1661 Red. masses -- 1.0989 1.0929 1.0929 Frc consts -- 6.8154 7.0206 7.0212 IR Inten -- 12.0032 1.9889 13.7135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.06 0.01 -0.02 -0.06 0.01 -0.02 11 1 -0.03 0.01 -0.01 0.66 -0.13 0.24 0.64 -0.13 0.24 12 1 0.10 -0.27 0.03 0.02 -0.06 0.01 0.02 -0.06 0.01 13 1 -0.28 -0.36 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.35 0.07 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.06 0.01 0.02 -0.06 -0.01 -0.02 22 6 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 6 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.04 0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.38 0.08 0.14 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.30 -0.38 0.12 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.10 -0.29 -0.04 -0.02 -0.06 -0.01 0.02 0.06 0.01 30 1 0.03 0.01 0.01 -0.64 -0.13 -0.24 0.66 0.13 0.25 31 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 234.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1704.201615 10517.278448 11903.284074 X 0.999997 -0.000002 0.002329 Y 0.000002 1.000000 0.000004 Z -0.002329 -0.000004 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05082 0.00824 0.00728 Rotational constants (GHZ): 1.05900 0.17160 0.15162 Zero-point vibrational energy 680318.0 (Joules/Mol) 162.59991 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.23 19.76 44.04 44.54 94.84 (Kelvin) 176.93 237.92 257.80 265.84 384.35 399.27 459.14 567.52 575.61 575.74 614.48 663.00 691.14 740.89 750.60 800.75 812.95 903.74 913.34 970.23 986.83 1040.83 1043.45 1100.19 1131.60 1144.03 1197.00 1197.50 1199.16 1250.61 1256.43 1270.12 1282.23 1291.15 1296.33 1296.68 1389.10 1411.48 1413.00 1470.05 1470.80 1540.91 1542.67 1615.14 1627.10 1637.24 1749.09 1749.54 1761.03 1770.67 1785.45 1787.10 1889.42 1897.51 1990.05 1992.66 2107.27 2110.16 2128.28 2144.27 2168.57 2174.67 2234.07 2236.77 2366.22 2369.25 2407.38 2407.78 2409.81 2433.57 2488.74 4560.49 4561.19 4610.81 4617.27 4617.61 4622.39 4636.61 4636.64 4652.47 4652.53 4668.03 4668.14 4750.84 4751.07 Zero-point correction= 0.259119 (Hartree/Particle) Thermal correction to Energy= 0.274719 Thermal correction to Enthalpy= 0.275663 Thermal correction to Gibbs Free Energy= 0.211651 Sum of electronic and zero-point Energies= -728.798080 Sum of electronic and thermal Energies= -728.782481 Sum of electronic and thermal Enthalpies= -728.781537 Sum of electronic and thermal Free Energies= -728.845549 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 172.388 60.107 134.724 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.254 Rotational 0.889 2.981 33.722 Vibrational 170.611 54.145 58.749 Vibration 1 0.593 1.987 7.897 Vibration 2 0.593 1.986 7.380 Vibration 3 0.594 1.984 5.789 Vibration 4 0.594 1.984 5.767 Vibration 5 0.597 1.971 4.272 Vibration 6 0.610 1.930 3.053 Vibration 7 0.624 1.885 2.488 Vibration 8 0.629 1.868 2.337 Vibration 9 0.631 1.861 2.280 Vibration 10 0.672 1.733 1.615 Vibration 11 0.678 1.715 1.549 Vibration 12 0.705 1.637 1.315 Vibration 13 0.761 1.482 0.983 Vibration 14 0.766 1.470 0.962 Vibration 15 0.766 1.470 0.962 Vibration 16 0.789 1.411 0.868 Vibration 17 0.819 1.337 0.764 Vibration 18 0.837 1.294 0.709 Vibration 19 0.870 1.217 0.622 Vibration 20 0.877 1.202 0.606 Vibration 21 0.912 1.125 0.531 Vibration 22 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.444208D-97 -97.352414 -224.162216 Total V=0 0.682347D+22 21.834005 50.274655 Vib (Bot) 0.603427-112 -112.219375 -258.394661 Vib (Bot) 1 0.195682D+02 1.291552 2.973908 Vib (Bot) 2 0.150833D+02 1.178495 2.713586 Vib (Bot) 3 0.676317D+01 0.830150 1.911492 Vib (Bot) 4 0.668800D+01 0.825296 1.900314 Vib (Bot) 5 0.313042D+01 0.495602 1.141166 Vib (Bot) 6 0.166064D+01 0.220276 0.507205 Vib (Bot) 7 0.122054D+01 0.086551 0.199290 Vib (Bot) 8 0.112126D+01 0.049707 0.114455 Vib (Bot) 9 0.108523D+01 0.035521 0.081789 Vib (Bot) 10 0.724504D+00 -0.139959 -0.322268 Vib (Bot) 11 0.693726D+00 -0.158812 -0.365679 Vib (Bot) 12 0.589372D+00 -0.229611 -0.528698 Vib (Bot) 13 0.453697D+00 -0.343234 -0.790325 Vib (Bot) 14 0.445489D+00 -0.351163 -0.808583 Vib (Bot) 15 0.445366D+00 -0.351283 -0.808859 Vib (Bot) 16 0.408895D+00 -0.388388 -0.894297 Vib (Bot) 17 0.368859D+00 -0.433139 -0.997340 Vib (Bot) 18 0.348057D+00 -0.458350 -1.055390 Vib (Bot) 19 0.314910D+00 -0.501813 -1.155467 Vib (Bot) 20 0.308922D+00 -0.510151 -1.174667 Vib (Bot) 21 0.280200D+00 -0.552532 -1.272252 Vib (Bot) 22 0.273719D+00 -0.562695 -1.295652 Vib (V=0) 0.926922D+07 6.967043 16.042210 Vib (V=0) 1 0.200746D+02 1.302647 2.999457 Vib (V=0) 2 0.155915D+02 1.192889 2.746729 Vib (V=0) 3 0.728163D+01 0.862229 1.985355 Vib (V=0) 4 0.720666D+01 0.857734 1.975006 Vib (V=0) 5 0.367010D+01 0.564677 1.300218 Vib (V=0) 6 0.223428D+01 0.349138 0.803920 Vib (V=0) 7 0.181898D+01 0.259828 0.598276 Vib (V=0) 8 0.172769D+01 0.237466 0.546787 Vib (V=0) 9 0.169487D+01 0.229137 0.527607 Vib (V=0) 10 0.138029D+01 0.139970 0.322292 Vib (V=0) 11 0.135513D+01 0.131982 0.303901 Vib (V=0) 12 0.127289D+01 0.104791 0.241290 Vib (V=0) 13 0.117516D+01 0.070097 0.161404 Vib (V=0) 14 0.116967D+01 0.068064 0.156723 Vib (V=0) 15 0.116959D+01 0.068034 0.156653 Vib (V=0) 16 0.114591D+01 0.059149 0.136196 Vib (V=0) 17 0.112134D+01 0.049735 0.114520 Vib (V=0) 18 0.110922D+01 0.045016 0.103653 Vib (V=0) 19 0.109090D+01 0.037787 0.087007 Vib (V=0) 20 0.108774D+01 0.036523 0.084098 Vib (V=0) 21 0.107316D+01 0.030664 0.070607 Vib (V=0) 22 0.107002D+01 0.029392 0.067677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.140789D+09 8.148570 18.762775 Rotational 0.522868D+07 6.718392 15.469669 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001328 0.000003496 -0.000007326 2 6 -0.000014516 -0.000002538 0.000007598 3 6 0.000004209 0.000001232 0.000002429 4 6 0.000001847 -0.000002011 -0.000002153 5 6 -0.000001916 0.000002385 0.000002830 6 6 -0.000001121 -0.000000043 -0.000002873 7 6 -0.000001761 0.000000346 0.000001274 8 6 0.000001730 0.000000321 -0.000000180 9 6 -0.000000290 -0.000001473 -0.000000890 10 6 0.000002087 -0.000000551 -0.000001012 11 1 -0.000000180 -0.000000129 0.000001352 12 1 0.000000046 0.000000259 0.000000070 13 1 -0.000000219 0.000000158 -0.000000223 14 1 -0.000000092 -0.000000096 0.000000050 15 1 -0.000000225 -0.000000336 -0.000000034 16 1 -0.000000786 -0.000001502 0.000000486 17 1 -0.000001028 0.000001003 -0.000000786 18 8 0.000007881 0.000002629 -0.000003555 19 6 0.000002376 -0.000001076 -0.000000449 20 6 -0.000002794 0.000001904 -0.000006753 21 6 0.000001585 -0.000008450 0.000003947 22 6 0.000001280 0.000006611 -0.000000184 23 6 0.000001061 -0.000005766 -0.000001747 24 6 -0.000003127 0.000003727 0.000000729 25 6 0.000003241 -0.000000006 0.000004530 26 1 -0.000000266 0.000000586 -0.000000259 27 1 0.000000535 -0.000000676 0.000000207 28 1 -0.000000037 0.000001755 -0.000000104 29 1 0.000000341 -0.000002416 0.000000922 30 1 0.000000525 0.000002530 0.000000911 31 1 0.000000347 -0.000001508 -0.000000369 32 1 0.000000597 -0.000000365 0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014516 RMS 0.000002938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013467 RMS 0.000002310 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 --- 0.00136 0.00143 0.00157 0.00206 0.00922 Eigenvalues --- 0.00924 0.01243 0.01259 0.01464 0.01466 Eigenvalues --- 0.01551 0.01554 0.02042 0.02053 0.02080 Eigenvalues --- 0.02084 0.02211 0.02214 0.02273 0.02275 Eigenvalues --- 0.02332 0.02334 0.02553 0.02559 0.02629 Eigenvalues --- 0.02704 0.02721 0.02734 0.04675 0.11455 Eigenvalues --- 0.11459 0.11732 0.11842 0.11907 0.12262 Eigenvalues --- 0.12371 0.12558 0.12694 0.12700 0.13198 Eigenvalues --- 0.13207 0.13427 0.13565 0.14526 0.14808 Eigenvalues --- 0.17018 0.17032 0.19453 0.19470 0.19603 Eigenvalues --- 0.19605 0.20225 0.20350 0.20928 0.20939 Eigenvalues --- 0.30003 0.33083 0.33553 0.34063 0.34623 Eigenvalues --- 0.35299 0.35745 0.35753 0.36317 0.36510 Eigenvalues --- 0.36515 0.36625 0.36793 0.36793 0.36814 Eigenvalues --- 0.36826 0.36996 0.36999 0.37603 0.37701 Eigenvalues --- 0.42026 0.42126 0.42710 0.42713 0.47886 Eigenvalues --- 0.47898 0.48465 0.48491 0.51706 0.51843 Eigenvalues --- 0.52453 0.53597 0.72567 0.78093 0.78220 Angle between quadratic step and forces= 74.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00113479 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80245 0.00000 0.00000 0.00002 0.00002 2.80247 R2 2.56428 0.00000 0.00000 0.00002 0.00002 2.56430 R3 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 R4 2.80245 0.00000 0.00000 0.00002 0.00002 2.80247 R5 2.34232 -0.00001 0.00000 -0.00002 -0.00002 2.34230 R6 2.56432 0.00000 0.00000 -0.00002 -0.00002 2.56430 R7 2.05852 0.00000 0.00000 -0.00001 -0.00001 2.05851 R8 2.77495 0.00000 0.00000 0.00004 0.00004 2.77499 R9 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R10 2.66317 0.00000 0.00000 -0.00003 -0.00003 2.66314 R11 2.65716 0.00000 0.00000 -0.00003 -0.00003 2.65713 R12 2.63085 0.00000 0.00000 0.00001 0.00001 2.63086 R13 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R14 2.64059 0.00000 0.00000 0.00000 0.00000 2.64058 R15 2.05506 0.00000 0.00000 0.00000 0.00000 2.05505 R16 2.63830 0.00000 0.00000 0.00000 0.00000 2.63830 R17 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R18 2.63682 0.00000 0.00000 0.00000 0.00000 2.63682 R19 2.05520 0.00000 0.00000 0.00000 0.00000 2.05519 R20 2.04449 0.00000 0.00000 -0.00001 -0.00001 2.04448 R21 2.77502 0.00000 0.00000 -0.00003 -0.00003 2.77499 R22 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R23 2.65710 0.00000 0.00000 0.00003 0.00003 2.65713 R24 2.66313 -0.00001 0.00000 0.00001 0.00001 2.66314 R25 2.63683 0.00000 0.00000 -0.00001 -0.00001 2.63682 R26 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 R27 2.63830 0.00000 0.00000 0.00001 0.00001 2.63830 R28 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R29 2.64059 0.00000 0.00000 -0.00001 -0.00001 2.64058 R30 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R31 2.63086 0.00000 0.00000 0.00000 0.00000 2.63086 R32 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R33 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 A1 2.25322 -0.00001 0.00000 0.00017 0.00017 2.25339 A2 2.00210 0.00000 0.00000 -0.00010 -0.00010 2.00200 A3 2.02313 0.00001 0.00000 -0.00006 -0.00006 2.02307 A4 1.97373 0.00000 0.00000 -0.00001 -0.00001 1.97371 A5 2.15464 0.00000 0.00000 0.00009 0.00009 2.15474 A6 2.15482 0.00000 0.00000 -0.00008 -0.00008 2.15474 A7 2.25357 0.00000 0.00000 -0.00017 -0.00017 2.25339 A8 2.00191 0.00000 0.00000 0.00008 0.00008 2.00200 A9 2.02298 0.00000 0.00000 0.00008 0.00008 2.02307 A10 2.31313 0.00000 0.00000 -0.00020 -0.00020 2.31293 A11 1.99580 0.00000 0.00000 0.00011 0.00011 1.99591 A12 1.97215 0.00000 0.00000 0.00009 0.00009 1.97225 A13 2.03209 0.00000 0.00000 0.00008 0.00008 2.03217 A14 2.17942 0.00000 0.00000 -0.00012 -0.00012 2.17930 A15 2.07027 0.00000 0.00000 0.00003 0.00003 2.07029 A16 2.11196 0.00000 0.00000 -0.00002 -0.00002 2.11194 A17 2.08163 0.00000 0.00000 0.00000 0.00000 2.08163 A18 2.08939 0.00000 0.00000 0.00002 0.00002 2.08941 A19 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A20 2.09199 0.00000 0.00000 0.00000 0.00000 2.09200 A21 2.09831 0.00000 0.00000 0.00000 0.00000 2.09830 A22 2.08627 0.00000 0.00000 0.00001 0.00001 2.08628 A23 2.09778 0.00000 0.00000 0.00000 0.00000 2.09778 A24 2.09912 0.00000 0.00000 -0.00001 -0.00001 2.09911 A25 2.10948 0.00000 0.00000 -0.00002 -0.00002 2.10946 A26 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A27 2.08125 0.00000 0.00000 0.00002 0.00002 2.08127 A28 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A29 2.08507 0.00000 0.00000 0.00004 0.00004 2.08511 A30 2.10335 0.00000 0.00000 -0.00004 -0.00004 2.10331 A31 2.31277 -0.00001 0.00000 0.00016 0.00016 2.31293 A32 1.99600 0.00001 0.00000 -0.00009 -0.00009 1.99591 A33 1.97233 0.00001 0.00000 -0.00008 -0.00008 1.97225 A34 2.17919 -0.00001 0.00000 0.00011 0.00011 2.17930 A35 2.03224 0.00000 0.00000 -0.00007 -0.00007 2.03217 A36 2.07031 0.00000 0.00000 -0.00002 -0.00002 2.07029 A37 2.09476 0.00000 0.00000 -0.00001 -0.00001 2.09475 A38 2.08513 0.00000 0.00000 -0.00002 -0.00002 2.08511 A39 2.10328 0.00000 0.00000 0.00003 0.00003 2.10331 A40 2.10944 0.00000 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File lengths (MBytes): RWF= 49190 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 13:49:23 2018.