Entering Link 1 = C:\G09W\l1.exe PID= 1580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Dec-2009 ****************************************** %chk=D:\Module 3\Diels Alder\reaction\exotsda_optfreq.chk ----------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; --------------- exotsda optfreq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.6399 -0.89913 1.55565 C 1.38919 -1.36961 0.2626 C -0.70972 -0.62044 -0.26288 C 1.50938 0.54679 1.67771 C -0.63805 0.59967 -0.47473 C 1.31606 1.30509 0.45899 C 2.33777 -0.64873 -0.75539 C 2.52075 0.86866 -0.36969 C -2.13355 -1.11312 -0.39597 O -2.98464 0.09194 -0.6108 C -1.97094 1.12988 -0.95182 O -2.18021 2.22292 -1.53923 O -2.52146 -2.30955 -0.35521 H 1.8919 -1.53853 2.37575 H 1.46691 -2.43186 0.16012 H 1.57152 1.03169 2.62951 H 3.31655 -1.07771 -0.80899 H 1.84393 -0.75123 -1.69906 H 2.67294 1.43264 -1.26616 H 3.36083 0.99784 0.28031 H 1.30005 2.36116 0.63032 H -0.91462 -0.40575 0.76514 H -1.00434 0.63766 0.5299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3986 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4569 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2897 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5671 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.2404 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5125 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4483 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.2777 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.5117 calculate D2E/DX2 analytically ! ! R14 R(5,23) 1.07 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.5259 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.07 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5763 calculate D2E/DX2 analytically ! ! R18 R(7,17) 1.07 calculate D2E/DX2 analytically ! ! R19 R(7,18) 1.07 calculate D2E/DX2 analytically ! ! R20 R(8,19) 1.07 calculate D2E/DX2 analytically ! ! R21 R(8,20) 1.07 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4909 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4904 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.2812 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.3528 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 123.3628 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 105.4513 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 109.7137 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 114.1717 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 104.7902 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 111.6795 calculate D2E/DX2 analytically ! ! A9 A(7,2,15) 110.5178 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 107.9419 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 140.9439 calculate D2E/DX2 analytically ! ! A12 A(2,3,22) 91.1858 calculate D2E/DX2 analytically ! ! A13 A(5,3,9) 111.0857 calculate D2E/DX2 analytically ! ! A14 A(5,3,22) 88.7278 calculate D2E/DX2 analytically ! ! A15 A(9,3,22) 88.2602 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 117.4563 calculate D2E/DX2 analytically ! ! A17 A(1,4,16) 121.2704 calculate D2E/DX2 analytically ! ! A18 A(6,4,16) 121.2644 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 106.5103 calculate D2E/DX2 analytically ! ! A20 A(3,5,11) 110.3609 calculate D2E/DX2 analytically ! ! A21 A(3,5,23) 81.6502 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 141.0033 calculate D2E/DX2 analytically ! ! A23 A(6,5,23) 84.1342 calculate D2E/DX2 analytically ! ! A24 A(11,5,23) 88.9701 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 107.2964 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 101.645 calculate D2E/DX2 analytically ! ! A27 A(4,6,21) 112.5827 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 111.4762 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 111.0063 calculate D2E/DX2 analytically ! ! A30 A(8,6,21) 112.3989 calculate D2E/DX2 analytically ! ! A31 A(2,7,8) 110.7407 calculate D2E/DX2 analytically ! ! A32 A(2,7,17) 113.6922 calculate D2E/DX2 analytically ! ! A33 A(2,7,18) 104.446 calculate D2E/DX2 analytically ! ! A34 A(8,7,17) 106.9783 calculate D2E/DX2 analytically ! ! A35 A(8,7,18) 111.1976 calculate D2E/DX2 analytically ! ! A36 A(17,7,18) 109.8522 calculate D2E/DX2 analytically ! ! A37 A(6,8,7) 108.4546 calculate D2E/DX2 analytically ! ! A38 A(6,8,19) 114.6159 calculate D2E/DX2 analytically ! ! A39 A(6,8,20) 104.7979 calculate D2E/DX2 analytically ! ! A40 A(7,8,19) 108.5958 calculate D2E/DX2 analytically ! ! A41 A(7,8,20) 110.8543 calculate D2E/DX2 analytically ! ! A42 A(19,8,20) 109.4908 calculate D2E/DX2 analytically ! ! A43 A(3,9,10) 106.6653 calculate D2E/DX2 analytically ! ! A44 A(3,9,13) 126.6572 calculate D2E/DX2 analytically ! ! A45 A(10,9,13) 126.6682 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 101.9824 calculate D2E/DX2 analytically ! ! A47 A(5,11,10) 106.4531 calculate D2E/DX2 analytically ! ! A48 A(5,11,12) 126.7678 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 126.7711 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -56.1706 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 56.187 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -179.1378 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 123.198 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) -124.4444 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 0.2308 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,6) -7.5831 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,16) 173.4863 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 173.0484 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,16) -5.8822 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 73.1761 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -104.5705 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) -15.8705 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -42.6055 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,9) 139.6479 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,22) -131.652 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,5) -162.2794 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) 19.974 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,22) 108.674 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,8) -38.3638 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,17) 82.1105 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,18) -158.1536 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 74.4235 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,17) -165.1022 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,18) -45.3663 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,8) -165.1281 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,17) -44.6538 calculate D2E/DX2 analytically ! ! D28 D(15,2,7,18) 75.0821 calculate D2E/DX2 analytically ! ! D29 D(2,3,5,6) -18.157 calculate D2E/DX2 analytically ! ! D30 D(2,3,5,11) 174.7769 calculate D2E/DX2 analytically ! ! D31 D(2,3,5,23) -99.4582 calculate D2E/DX2 analytically ! ! D32 D(9,3,5,6) 160.3215 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,11) -6.7446 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,23) 79.0203 calculate D2E/DX2 analytically ! ! D35 D(22,3,5,6) 72.6776 calculate D2E/DX2 analytically ! ! D36 D(22,3,5,11) -94.3885 calculate D2E/DX2 analytically ! ! D37 D(22,3,5,23) -8.6235 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,10) 172.2763 calculate D2E/DX2 analytically ! ! D39 D(2,3,9,13) -8.7777 calculate D2E/DX2 analytically ! ! D40 D(5,3,9,10) -5.426 calculate D2E/DX2 analytically ! ! D41 D(5,3,9,13) 173.52 calculate D2E/DX2 analytically ! ! D42 D(22,3,9,10) 82.5385 calculate D2E/DX2 analytically ! ! D43 D(22,3,9,13) -98.5155 calculate D2E/DX2 analytically ! ! D44 D(1,4,6,5) 61.679 calculate D2E/DX2 analytically ! ! D45 D(1,4,6,8) -55.4302 calculate D2E/DX2 analytically ! ! D46 D(1,4,6,21) -175.8998 calculate D2E/DX2 analytically ! ! D47 D(16,4,6,5) -119.3903 calculate D2E/DX2 analytically ! ! D48 D(16,4,6,8) 123.5005 calculate D2E/DX2 analytically ! ! D49 D(16,4,6,21) 3.0308 calculate D2E/DX2 analytically ! ! D50 D(3,5,6,4) -36.54 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,8) 73.9285 calculate D2E/DX2 analytically ! ! D52 D(3,5,6,21) -159.9353 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,4) 123.9807 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,8) -125.5508 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,21) 0.5855 calculate D2E/DX2 analytically ! ! D56 D(23,5,6,4) 42.9322 calculate D2E/DX2 analytically ! ! D57 D(23,5,6,8) 153.4008 calculate D2E/DX2 analytically ! ! D58 D(23,5,6,21) -80.463 calculate D2E/DX2 analytically ! ! D59 D(3,5,11,10) 16.535 calculate D2E/DX2 analytically ! ! D60 D(3,5,11,12) -162.4878 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,10) -143.5258 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,12) 37.4515 calculate D2E/DX2 analytically ! ! D63 D(23,5,11,10) -64.1657 calculate D2E/DX2 analytically ! ! D64 D(23,5,11,12) 116.8116 calculate D2E/DX2 analytically ! ! D65 D(4,6,8,7) 68.1012 calculate D2E/DX2 analytically ! ! D66 D(4,6,8,19) -170.3865 calculate D2E/DX2 analytically ! ! D67 D(4,6,8,20) -50.3445 calculate D2E/DX2 analytically ! ! D68 D(5,6,8,7) -45.9337 calculate D2E/DX2 analytically ! ! D69 D(5,6,8,19) 75.5786 calculate D2E/DX2 analytically ! ! D70 D(5,6,8,20) -164.3794 calculate D2E/DX2 analytically ! ! D71 D(21,6,8,7) -171.3001 calculate D2E/DX2 analytically ! ! D72 D(21,6,8,19) -49.7878 calculate D2E/DX2 analytically ! ! D73 D(21,6,8,20) 70.2542 calculate D2E/DX2 analytically ! ! D74 D(2,7,8,6) -23.8741 calculate D2E/DX2 analytically ! ! D75 D(2,7,8,19) -149.0146 calculate D2E/DX2 analytically ! ! D76 D(2,7,8,20) 90.6617 calculate D2E/DX2 analytically ! ! D77 D(17,7,8,6) -148.2671 calculate D2E/DX2 analytically ! ! D78 D(17,7,8,19) 86.5924 calculate D2E/DX2 analytically ! ! D79 D(17,7,8,20) -33.7314 calculate D2E/DX2 analytically ! ! D80 D(18,7,8,6) 91.7825 calculate D2E/DX2 analytically ! ! D81 D(18,7,8,19) -33.3579 calculate D2E/DX2 analytically ! ! D82 D(18,7,8,20) -153.6817 calculate D2E/DX2 analytically ! ! D83 D(3,9,10,11) 14.6791 calculate D2E/DX2 analytically ! ! D84 D(13,9,10,11) -164.2668 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,5) -18.2227 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,12) 160.8 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639895 -0.899135 1.555648 2 6 0 1.389192 -1.369613 0.262600 3 6 0 -0.709724 -0.620442 -0.262877 4 6 0 1.509381 0.546788 1.677711 5 6 0 -0.638047 0.599674 -0.474732 6 6 0 1.316060 1.305087 0.458994 7 6 0 2.337772 -0.648730 -0.755386 8 6 0 2.520753 0.868662 -0.369685 9 6 0 -2.133546 -1.113124 -0.395975 10 8 0 -2.984638 0.091940 -0.610803 11 6 0 -1.970943 1.129883 -0.951817 12 8 0 -2.180206 2.222921 -1.539226 13 8 0 -2.521461 -2.309548 -0.355209 14 1 0 1.891896 -1.538532 2.375749 15 1 0 1.466906 -2.431855 0.160120 16 1 0 1.571517 1.031685 2.629506 17 1 0 3.316546 -1.077714 -0.808994 18 1 0 1.843928 -0.751227 -1.699056 19 1 0 2.672937 1.432641 -1.266160 20 1 0 3.360826 0.997839 0.280307 21 1 0 1.300048 2.361160 0.630321 22 1 0 -0.914622 -0.405752 0.765143 23 1 0 -1.004339 0.637661 0.529901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398633 0.000000 3 C 2.984194 2.289723 0.000000 4 C 1.456923 2.385283 3.170605 0.000000 5 C 3.399690 2.920864 1.240445 3.040930 0.000000 6 C 2.483165 2.682897 2.886617 1.448330 2.277714 7 C 2.427058 1.567090 3.087166 2.834688 3.239255 8 C 2.758246 2.586521 3.558766 2.306145 3.171971 9 C 4.253644 3.592936 1.512521 4.508481 2.275170 10 O 5.202119 4.693544 2.409102 5.063634 2.404745 11 C 4.841740 4.360367 2.264718 4.400804 1.511736 12 O 5.823972 5.375265 3.446171 5.174085 2.479180 13 O 4.791401 4.069198 2.478709 5.342201 3.467724 14 H 1.070000 2.178680 3.817547 2.232069 4.370101 15 H 2.080061 1.070000 2.863191 3.343232 3.744868 16 H 2.210410 3.376643 4.037259 1.070000 3.834723 17 H 2.904235 2.224458 4.088789 3.476860 4.308615 18 H 3.264445 2.106485 2.932722 3.633086 3.079627 19 H 3.803545 3.440601 4.082171 3.287092 3.504683 20 H 2.861225 3.080988 4.413985 2.363056 4.088961 21 H 3.406060 3.749911 3.704988 2.105420 2.842566 22 H 2.719169 2.547378 1.070000 2.759692 1.620082 23 H 3.225814 3.135218 1.515954 2.764872 1.070000 6 7 8 9 10 6 C 0.000000 7 C 2.517144 0.000000 8 C 1.525929 1.576301 0.000000 9 C 4.298662 4.509714 5.058722 0.000000 10 O 4.594800 5.375643 5.565138 1.490868 0.000000 11 C 3.581267 4.665520 4.536788 2.316567 1.490367 12 O 4.130276 5.410444 5.029995 3.526811 2.459707 13 O 5.334330 5.150787 5.960298 1.258400 2.459066 14 H 3.477313 3.285508 3.705058 4.905875 5.946302 15 H 3.751908 2.185427 3.504954 3.874474 5.174950 16 H 2.202528 3.855961 3.150043 5.242255 5.669327 17 H 3.359684 1.070000 2.148176 5.465834 6.411886 18 H 3.027251 1.070000 2.202125 4.201106 5.020983 19 H 2.198532 2.169178 1.070000 5.508214 5.851079 20 H 2.075428 2.197838 1.070000 5.924665 6.471448 21 H 1.070000 3.472246 2.172023 4.991343 5.004825 22 H 2.827832 3.598487 3.835852 1.826020 2.534934 23 H 2.415520 3.804795 3.645392 2.279825 2.349596 11 12 13 14 15 11 C 0.000000 12 O 1.258400 0.000000 13 O 3.533936 4.696981 0.000000 14 H 5.754534 6.786573 5.246934 0.000000 15 H 5.073578 6.152734 4.023381 2.426449 0.000000 16 H 5.038308 5.733480 6.068347 2.602508 4.254988 17 H 5.731616 6.453039 5.983783 3.519172 2.488785 18 H 4.318586 5.006471 4.826066 4.150444 2.534402 19 H 4.664343 4.924643 6.466497 4.764598 4.292216 20 H 5.473877 5.959409 6.778200 3.603029 3.919717 21 H 3.836481 4.103438 6.114795 4.313282 4.818913 22 H 2.534155 3.717760 2.731586 3.428379 3.184780 23 H 1.836326 2.859545 3.430907 4.065852 3.957995 16 17 18 19 20 16 H 0.000000 17 H 4.395222 0.000000 18 H 4.689289 1.751401 0.000000 19 H 4.068182 2.631561 2.375696 0.000000 20 H 2.953220 2.344453 3.045995 1.747514 0.000000 21 H 2.416183 4.238366 3.925398 2.518653 2.495588 22 H 3.423881 4.564233 3.715000 4.514029 4.525990 23 H 3.346436 4.837892 3.874259 4.168955 4.387105 21 22 23 21 H 0.000000 22 H 3.546652 0.000000 23 H 2.879363 1.073359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174840 -1.141786 0.897910 2 6 0 1.596274 -1.303776 -0.365101 3 6 0 -0.569956 -0.597287 -0.138927 4 6 0 2.075106 0.219783 1.406640 5 6 0 -0.561062 0.639923 -0.049847 6 6 0 1.566515 1.233597 0.505986 7 6 0 2.242452 -0.295456 -1.375801 8 6 0 2.514007 1.093614 -0.681922 9 6 0 -1.977012 -1.140798 -0.027081 10 8 0 -2.859424 0.018721 0.288439 11 6 0 -1.974453 1.175768 -0.026621 12 8 0 -2.334503 2.360796 -0.249429 13 8 0 -2.335993 -2.335812 -0.190308 14 1 0 2.635251 -1.940586 1.440902 15 1 0 1.648656 -2.302226 -0.746221 16 1 0 2.382298 0.464732 2.401895 17 1 0 3.174756 -0.630203 -1.780341 18 1 0 1.519222 -0.201980 -2.158809 19 1 0 2.423991 1.865715 -1.417217 20 1 0 3.494413 1.120527 -0.254162 21 1 0 1.591729 2.213791 0.934335 22 1 0 -0.499463 -0.650752 0.927409 23 1 0 -0.651758 0.409833 0.991178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2668629 0.5947945 0.4735787 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.9608737077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.401959640106 A.U. after 20 cycles Convg = 0.9741D-08 -V/T = 1.0028 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=3.02D-01 Max=6.34D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.46D-02 Max=9.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.25D-02 Max=3.60D-01 LinEq1: Iter= 3 NonCon= 72 RMS=6.49D-03 Max=7.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.34D-03 Max=1.24D-02 LinEq1: Iter= 5 NonCon= 72 RMS=3.01D-04 Max=3.28D-03 LinEq1: Iter= 6 NonCon= 72 RMS=5.84D-05 Max=5.68D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.04D-05 Max=1.21D-04 LinEq1: Iter= 8 NonCon= 70 RMS=2.09D-06 Max=2.50D-05 LinEq1: Iter= 9 NonCon= 37 RMS=5.31D-07 Max=7.37D-06 LinEq1: Iter= 10 NonCon= 5 RMS=1.07D-07 Max=1.80D-06 LinEq1: Iter= 11 NonCon= 3 RMS=2.47D-08 Max=3.31D-07 LinEq1: Iter= 12 NonCon= 0 RMS=4.40D-09 Max=4.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 120.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57039 -1.45375 -1.40757 -1.36421 -1.29893 Alpha occ. eigenvalues -- -1.18143 -1.15730 -0.94650 -0.88358 -0.87618 Alpha occ. eigenvalues -- -0.82367 -0.76734 -0.68347 -0.67121 -0.66653 Alpha occ. eigenvalues -- -0.64732 -0.62188 -0.59972 -0.59304 -0.56106 Alpha occ. eigenvalues -- -0.54052 -0.53363 -0.53354 -0.52155 -0.49350 Alpha occ. eigenvalues -- -0.47778 -0.47034 -0.45957 -0.45815 -0.43767 Alpha occ. eigenvalues -- -0.42046 -0.39491 -0.37027 -0.33124 Alpha virt. eigenvalues -- -0.07127 -0.04317 0.01117 0.01746 0.02531 Alpha virt. eigenvalues -- 0.04391 0.07760 0.10017 0.11079 0.11322 Alpha virt. eigenvalues -- 0.11936 0.12128 0.12717 0.13411 0.13512 Alpha virt. eigenvalues -- 0.13729 0.14041 0.14986 0.15633 0.16016 Alpha virt. eigenvalues -- 0.16058 0.16099 0.16747 0.17307 0.17486 Alpha virt. eigenvalues -- 0.18018 0.21317 0.21797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137550 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047462 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180760 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.187924 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005820 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 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 4.142400 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150160 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.696557 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.240843 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.694003 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.250980 13 O 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 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.250150 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848726 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.877400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854168 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897624 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.895254 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.906766 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873375 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.918294 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893813 Mulliken atomic charges: 1 1 C -0.137550 2 C -0.047462 3 C -0.153300 4 C -0.180760 5 C -0.187924 6 C -0.005820 7 C -0.142400 8 C -0.150160 9 C 0.303443 10 O -0.240843 11 C 0.305997 12 O -0.250980 13 O -0.250150 14 H 0.151274 15 H 0.122600 16 H 0.145832 17 H 0.102376 18 H 0.103331 19 H 0.104746 20 H 0.093234 21 H 0.126625 22 H 0.081706 23 H 0.106187 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013724 2 C 0.075138 3 C -0.071594 4 C -0.034928 5 C -0.081737 6 C 0.120805 7 C 0.063307 8 C 0.047819 9 C 0.303443 10 O -0.240843 11 C 0.305997 12 O -0.250980 13 O -0.250150 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.096473 2 C -0.260593 3 C 0.038918 4 C -0.206569 5 C -0.083520 6 C -0.109766 7 C -0.015448 8 C -0.064198 9 C 1.344846 10 O -0.864001 11 C 1.332596 12 O -0.755711 13 O -0.752664 14 H 0.197560 15 H 0.042056 16 H 0.188216 17 H 0.057323 18 H 0.040100 19 H 0.058664 20 H 0.044858 21 H 0.045509 22 H -0.104498 23 H -0.077206 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101087 2 C -0.218537 3 C -0.065580 4 C -0.018353 5 C -0.160726 6 C -0.064257 7 C 0.081974 8 C 0.039324 9 C 1.344846 10 O -0.864001 11 C 1.332596 12 O -0.755711 13 O -0.752664 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9145 Y= -0.1927 Z= 1.5475 Tot= 7.0881 N-N= 4.469608737077D+02 E-N=-6.974594742214D+02 KE=-1.452219550150D+02 Exact polarizability: 167.875 -4.183 124.561 15.457 4.152 69.452 Approx polarizability: 120.446 -6.123 116.796 18.881 5.544 56.783 Calling FoFJK, ICntrl= 100127 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 -0.026961744 0.102356441 0.002321360 2 6 0.044100842 0.016239194 -0.033740449 3 6 0.006107914 -0.313429535 0.032412326 4 6 -0.021553550 -0.075550220 -0.021315996 5 6 0.022406423 0.295136895 -0.068345357 6 6 0.039507907 -0.033792015 0.013742694 7 6 -0.050635581 0.036885830 0.041642609 8 6 -0.059567867 -0.049391089 -0.023411977 9 6 -0.033194618 -0.080986756 -0.053547215 10 8 0.069475473 -0.010300518 -0.013195377 11 6 -0.012989174 0.061736729 -0.076605042 12 8 -0.012625840 -0.081255682 0.046920230 13 8 0.002372290 0.094266074 0.000659382 14 1 -0.003737505 -0.008504091 0.016642316 15 1 -0.017571691 -0.025250706 -0.011325235 16 1 -0.004351525 0.006855357 0.016150577 17 1 0.025956182 -0.020354619 0.004505393 18 1 -0.012339981 0.001982676 -0.033842813 19 1 0.000624423 0.018987202 -0.027106383 20 1 0.034074336 0.002785772 0.016725424 21 1 -0.021902166 0.025051705 -0.008574957 22 1 0.026917530 -0.090160640 0.100649522 23 1 0.005887923 0.126691996 0.078638967 ------------------------------------------------------------------- Cartesian Forces: Max 0.313429535 RMS 0.068139472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.328743985 RMS 0.037202147 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.14838 -0.02747 -0.00944 -0.00459 0.00211 Eigenvalues --- 0.00593 0.00702 0.00731 0.00949 0.01133 Eigenvalues --- 0.01524 0.02022 0.02307 0.02451 0.02972 Eigenvalues --- 0.03132 0.03411 0.03549 0.03656 0.03797 Eigenvalues --- 0.03976 0.04420 0.04783 0.05037 0.06199 Eigenvalues --- 0.06471 0.06663 0.06821 0.07093 0.07215 Eigenvalues --- 0.08448 0.09660 0.10554 0.10712 0.11836 Eigenvalues --- 0.13809 0.14122 0.14864 0.15347 0.16847 Eigenvalues --- 0.20224 0.25911 0.27211 0.30708 0.31625 Eigenvalues --- 0.34256 0.34412 0.38418 0.38842 0.39235 Eigenvalues --- 0.39869 0.39957 0.40015 0.40851 0.41309 Eigenvalues --- 0.43715 0.44017 0.44514 0.48235 0.60094 Eigenvalues --- 0.92846 0.93305 1.082361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R2 R10 R1 1 0.61875 0.60730 0.18176 -0.17714 -0.14641 D31 D34 A23 R7 A12 1 0.10254 0.10164 -0.10023 -0.09031 -0.08655 RFO step: Lambda0=2.756974649D-02 Lambda=-2.49447419D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.03809184 RMS(Int)= 0.00124322 Iteration 2 RMS(Cart)= 0.00120158 RMS(Int)= 0.00069887 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00069887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64303 0.02766 0.00000 -0.00493 -0.00437 2.63866 R2 2.75319 -0.02996 0.00000 -0.00040 -0.00043 2.75276 R3 2.02201 0.01696 0.00000 0.00690 0.00690 2.02891 R4 4.32695 -0.06196 0.00000 -0.02038 -0.02091 4.30604 R5 2.96137 -0.01717 0.00000 -0.01591 -0.01680 2.94457 R6 2.02201 0.02488 0.00000 0.00982 0.00982 2.03182 R7 2.34410 0.32874 0.00000 0.04854 0.04984 2.39394 R8 2.85825 -0.00285 0.00000 -0.00231 -0.00216 2.85609 R9 2.02201 0.07346 0.00000 0.01978 0.01978 2.04178 R10 2.73695 0.01850 0.00000 -0.02232 -0.02302 2.71393 R11 2.02201 0.01722 0.00000 0.00725 0.00725 2.02926 R12 4.30426 -0.05513 0.00000 0.11495 0.11531 4.41956 R13 2.85677 -0.00932 0.00000 -0.00059 -0.00007 2.85669 R14 2.02201 0.07632 0.00000 0.01913 0.01913 2.04113 R15 2.88359 -0.00732 0.00000 -0.00719 -0.00651 2.87708 R16 2.02201 0.02368 0.00000 0.00886 0.00886 2.03087 R17 2.97878 -0.01801 0.00000 -0.01591 -0.01588 2.96290 R18 2.02201 0.03168 0.00000 0.01273 0.01273 2.03474 R19 2.02201 0.03535 0.00000 0.01367 0.01367 2.03568 R20 2.02201 0.03281 0.00000 0.01256 0.01256 2.03457 R21 2.02201 0.03725 0.00000 0.01455 0.01455 2.03655 R22 2.81733 -0.01655 0.00000 -0.02681 -0.02706 2.79028 R23 2.37803 -0.09033 0.00000 -0.01929 -0.01929 2.35874 R24 2.81639 -0.01568 0.00000 -0.01351 -0.01444 2.80194 R25 2.37803 -0.09038 0.00000 -0.02088 -0.02088 2.35715 A1 1.97713 0.01389 0.00000 0.00570 0.00609 1.98322 A2 2.15291 -0.00395 0.00000 0.00219 0.00200 2.15491 A3 2.15309 -0.00979 0.00000 -0.00792 -0.00812 2.14496 A4 1.84047 -0.01971 0.00000 -0.01474 -0.01544 1.82504 A5 1.91486 -0.00290 0.00000 0.01406 0.01418 1.92905 A6 1.99267 0.02659 0.00000 0.01204 0.01174 2.00441 A7 1.82893 0.01803 0.00000 -0.00192 -0.00164 1.82730 A8 1.94918 -0.02110 0.00000 -0.00913 -0.00877 1.94041 A9 1.92890 -0.00225 0.00000 -0.00171 -0.00172 1.92718 A10 1.88394 -0.02885 0.00000 0.04015 0.04035 1.92429 A11 2.45993 0.07283 0.00000 -0.03409 -0.03591 2.42403 A12 1.59149 -0.02880 0.00000 -0.00371 -0.00395 1.58754 A13 1.93881 -0.04359 0.00000 -0.00423 -0.00429 1.93452 A14 1.54859 0.03874 0.00000 0.02115 0.02158 1.57017 A15 1.54043 0.01162 0.00000 0.03488 0.03550 1.57593 A16 2.05000 0.01489 0.00000 0.00168 0.00083 2.05083 A17 2.11657 -0.00829 0.00000 -0.00676 -0.00634 2.11023 A18 2.11646 -0.00688 0.00000 0.00506 0.00549 2.12196 A19 1.85895 -0.02611 0.00000 -0.05754 -0.05777 1.80119 A20 1.92616 -0.02965 0.00000 -0.01576 -0.01679 1.90937 A21 1.42506 0.05026 0.00000 0.02993 0.02948 1.45455 A22 2.46097 0.05959 0.00000 0.08533 0.08560 2.54658 A23 1.46842 -0.02770 0.00000 -0.01666 -0.01588 1.45254 A24 1.55282 0.00549 0.00000 0.03102 0.03133 1.58415 A25 1.87267 -0.00308 0.00000 -0.01254 -0.01204 1.86063 A26 1.77404 0.00173 0.00000 0.02242 0.02220 1.79624 A27 1.96494 0.01375 0.00000 0.01253 0.01236 1.97730 A28 1.94563 -0.00084 0.00000 -0.01155 -0.01187 1.93376 A29 1.93743 -0.02201 0.00000 -0.01685 -0.01674 1.92068 A30 1.96173 0.01239 0.00000 0.00832 0.00776 1.96949 A31 1.93279 0.01644 0.00000 0.00419 0.00320 1.93599 A32 1.98430 -0.01182 0.00000 -0.00638 -0.00609 1.97821 A33 1.82293 0.00038 0.00000 0.00247 0.00274 1.82567 A34 1.86712 -0.00925 0.00000 -0.00169 -0.00138 1.86575 A35 1.94076 0.00164 0.00000 0.00158 0.00183 1.94259 A36 1.91728 0.00313 0.00000 -0.00001 -0.00016 1.91712 A37 1.89289 0.01549 0.00000 0.00801 0.00858 1.90147 A38 2.00042 -0.00809 0.00000 -0.00166 -0.00185 1.99858 A39 1.82907 0.00047 0.00000 -0.00298 -0.00313 1.82594 A40 1.89535 0.00710 0.00000 0.00272 0.00230 1.89766 A41 1.93477 -0.01792 0.00000 -0.00620 -0.00610 1.92868 A42 1.91097 0.00174 0.00000 -0.00038 -0.00029 1.91069 A43 1.86166 -0.00693 0.00000 -0.00113 -0.00084 1.86082 A44 2.21059 0.03477 0.00000 0.02046 0.02028 2.23087 A45 2.21078 -0.02800 0.00000 -0.01951 -0.01964 2.19114 A46 1.77993 0.08744 0.00000 0.01453 0.01418 1.79411 A47 1.85796 -0.01326 0.00000 -0.00037 0.00079 1.85875 A48 2.21252 0.03953 0.00000 0.02371 0.02312 2.23564 A49 2.21257 -0.02629 0.00000 -0.02339 -0.02400 2.18857 D1 -0.98036 -0.03720 0.00000 -0.01492 -0.01451 -0.99487 D2 0.98065 -0.02760 0.00000 -0.01825 -0.01797 0.96268 D3 -3.12654 -0.01305 0.00000 -0.00037 0.00034 -3.12621 D4 2.15021 -0.02248 0.00000 -0.01724 -0.01708 2.13314 D5 -2.17196 -0.01288 0.00000 -0.02057 -0.02053 -2.19250 D6 0.00403 0.00167 0.00000 -0.00268 -0.00222 0.00181 D7 -0.13235 -0.00376 0.00000 -0.00691 -0.00685 -0.13920 D8 3.02791 0.01327 0.00000 -0.00596 -0.00583 3.02208 D9 3.02026 -0.01852 0.00000 -0.00467 -0.00437 3.01589 D10 -0.10266 -0.00149 0.00000 -0.00372 -0.00335 -0.10602 D11 1.27716 -0.00285 0.00000 0.01452 0.01517 1.29234 D12 -1.82510 -0.01625 0.00000 -0.05816 -0.05666 -1.88176 D13 -0.27699 -0.03382 0.00000 -0.00713 -0.00698 -0.28397 D14 -0.74361 0.00098 0.00000 0.00588 0.00655 -0.73706 D15 2.43732 -0.01242 0.00000 -0.06680 -0.06528 2.37203 D16 -2.29776 -0.02999 0.00000 -0.01577 -0.01560 -2.31336 D17 -2.83231 0.00390 0.00000 0.01394 0.01418 -2.81813 D18 0.34861 -0.00949 0.00000 -0.05875 -0.05765 0.29096 D19 1.89672 -0.02706 0.00000 -0.00772 -0.00797 1.88875 D20 -0.66958 0.02976 0.00000 0.02173 0.02200 -0.64757 D21 1.43310 0.02155 0.00000 0.01816 0.01831 1.45141 D22 -2.76030 0.01915 0.00000 0.01627 0.01656 -2.74374 D23 1.29893 0.01486 0.00000 0.00999 0.00959 1.30853 D24 -2.88158 0.00665 0.00000 0.00642 0.00590 -2.87568 D25 -0.79179 0.00425 0.00000 0.00452 0.00416 -0.78764 D26 -2.88203 -0.00082 0.00000 -0.00291 -0.00267 -2.88470 D27 -0.77936 -0.00902 0.00000 -0.00648 -0.00636 -0.78572 D28 1.31043 -0.01142 0.00000 -0.00838 -0.00811 1.30232 D29 -0.31690 0.00351 0.00000 0.00125 -0.00039 -0.31728 D30 3.05043 -0.01872 0.00000 -0.04962 -0.04929 3.00114 D31 -1.73587 0.01164 0.00000 -0.00187 -0.00225 -1.73812 D32 2.79814 0.01539 0.00000 0.04924 0.04904 2.84717 D33 -0.11772 -0.00684 0.00000 -0.00163 0.00013 -0.11758 D34 1.37916 0.02352 0.00000 0.04612 0.04718 1.42634 D35 1.26846 -0.01372 0.00000 0.00349 0.00266 1.27113 D36 -1.64739 -0.03595 0.00000 -0.04738 -0.04624 -1.69363 D37 -0.15051 -0.00559 0.00000 0.00037 0.00080 -0.14971 D38 3.00679 0.01574 0.00000 0.06553 0.06232 3.06911 D39 -0.15320 0.00667 0.00000 0.05491 0.05306 -0.10013 D40 -0.09470 0.00178 0.00000 -0.00917 -0.01041 -0.10511 D41 3.02850 -0.00729 0.00000 -0.01979 -0.01967 3.00883 D42 1.44057 0.04975 0.00000 0.02720 0.02640 1.46697 D43 -1.71942 0.04069 0.00000 0.01658 0.01714 -1.70228 D44 1.07650 0.03072 0.00000 0.02202 0.02202 1.09852 D45 -0.96744 0.03208 0.00000 0.02963 0.03006 -0.93738 D46 -3.07003 0.00969 0.00000 0.00016 0.00048 -3.06955 D47 -2.08375 0.01368 0.00000 0.02094 0.02086 -2.06290 D48 2.15549 0.01504 0.00000 0.02855 0.02890 2.18439 D49 0.05290 -0.00735 0.00000 -0.00092 -0.00069 0.05221 D50 -0.63774 -0.01391 0.00000 -0.01960 -0.01880 -0.65655 D51 1.29030 -0.01392 0.00000 -0.00548 -0.00479 1.28551 D52 -2.79140 -0.01514 0.00000 -0.01626 -0.01597 -2.80737 D53 2.16387 -0.00959 0.00000 0.01940 0.02065 2.18452 D54 -2.19127 -0.00961 0.00000 0.03352 0.03466 -2.15661 D55 0.01022 -0.01083 0.00000 0.02274 0.02348 0.03370 D56 0.74931 0.03441 0.00000 0.01582 0.01655 0.76586 D57 2.67735 0.03439 0.00000 0.02995 0.03057 2.70792 D58 -1.40434 0.03317 0.00000 0.01917 0.01939 -1.38496 D59 0.28859 0.00610 0.00000 0.01145 0.00994 0.29853 D60 -2.83595 0.00742 0.00000 0.01502 0.01481 -2.82113 D61 -2.50500 0.00049 0.00000 -0.02449 -0.02755 -2.53254 D62 0.65365 0.00181 0.00000 -0.02092 -0.02268 0.63098 D63 -1.11990 -0.05208 0.00000 -0.03357 -0.03380 -1.15371 D64 2.03875 -0.05076 0.00000 -0.03000 -0.02893 2.00981 D65 1.18859 -0.02671 0.00000 -0.02011 -0.01981 1.16878 D66 -2.97381 -0.01151 0.00000 -0.01177 -0.01168 -2.98549 D67 -0.87868 -0.01364 0.00000 -0.01522 -0.01521 -0.89389 D68 -0.80169 -0.02374 0.00000 -0.01281 -0.01266 -0.81435 D69 1.31910 -0.00854 0.00000 -0.00448 -0.00453 1.31456 D70 -2.86896 -0.01068 0.00000 -0.00792 -0.00806 -2.87702 D71 -2.98975 -0.00339 0.00000 0.01223 0.01278 -2.97697 D72 -0.86896 0.01181 0.00000 0.02056 0.02090 -0.84806 D73 1.22617 0.00968 0.00000 0.01711 0.01738 1.24354 D74 -0.41668 -0.00423 0.00000 0.00275 0.00269 -0.41399 D75 -2.60079 -0.00881 0.00000 -0.00213 -0.00212 -2.60291 D76 1.58234 -0.00451 0.00000 0.00040 0.00050 1.58284 D77 -2.58775 0.00628 0.00000 0.00916 0.00916 -2.57859 D78 1.51132 0.00170 0.00000 0.00428 0.00434 1.51567 D79 -0.58872 0.00599 0.00000 0.00681 0.00696 -0.58176 D80 1.60191 0.00730 0.00000 0.00932 0.00916 1.61107 D81 -0.58221 0.00271 0.00000 0.00444 0.00435 -0.57786 D82 -2.68225 0.00701 0.00000 0.00696 0.00697 -2.67528 D83 0.25620 0.01774 0.00000 0.01839 0.01881 0.27501 D84 -2.86700 0.02595 0.00000 0.02846 0.02726 -2.83973 D85 -0.31805 -0.02776 0.00000 -0.02151 -0.02128 -0.33932 D86 2.80649 -0.02824 0.00000 -0.02448 -0.02539 2.78110 Item Value Threshold Converged? Maximum Force 0.328744 0.000450 NO RMS Force 0.037202 0.000300 NO Maximum Displacement 0.197263 0.001800 NO RMS Displacement 0.038112 0.001200 NO Predicted change in Energy=-5.730432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630307 -0.899572 1.555336 2 6 0 1.384401 -1.359619 0.260116 3 6 0 -0.701741 -0.588506 -0.235544 4 6 0 1.524791 0.546944 1.691052 5 6 0 -0.666284 0.657259 -0.462798 6 6 0 1.366050 1.316073 0.488650 7 6 0 2.322046 -0.646861 -0.760074 8 6 0 2.538023 0.855558 -0.367137 9 6 0 -2.104134 -1.126153 -0.404349 10 8 0 -2.978379 0.040583 -0.638067 11 6 0 -2.011961 1.111735 -0.980325 12 8 0 -2.284593 2.160324 -1.598401 13 8 0 -2.474120 -2.318118 -0.386727 14 1 0 1.862566 -1.547204 2.379567 15 1 0 1.442555 -2.426616 0.141047 16 1 0 1.582911 1.016179 2.655192 17 1 0 3.298258 -1.095995 -0.828282 18 1 0 1.812227 -0.734856 -1.704941 19 1 0 2.687872 1.429717 -1.265499 20 1 0 3.399043 0.958380 0.272788 21 1 0 1.365932 2.377048 0.659794 22 1 0 -0.896902 -0.391755 0.808777 23 1 0 -1.018737 0.725724 0.555902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396319 0.000000 3 C 2.956765 2.278658 0.000000 4 C 1.456695 2.387942 3.155703 0.000000 5 C 3.430877 2.965756 1.266819 3.074419 0.000000 6 C 2.473203 2.685496 2.903039 1.436151 2.338733 7 C 2.429710 1.558201 3.069499 2.840564 3.274021 8 C 2.756871 2.575131 3.549466 2.314741 3.211862 9 C 4.223477 3.558918 1.511379 4.512102 2.291591 10 O 5.189883 4.669169 2.396009 5.095070 2.399331 11 C 4.872479 4.379675 2.272046 4.468094 1.511698 12 O 5.885190 5.413464 3.452371 5.285348 2.483490 13 O 4.757121 4.028065 2.481077 5.340134 3.482373 14 H 1.073652 2.180803 3.785971 2.230157 4.397020 15 H 2.089815 1.075194 2.849294 3.354301 3.784457 16 H 2.209533 3.379381 4.018831 1.073837 3.861291 17 H 2.915866 2.217421 4.075398 3.491629 4.350295 18 H 3.269500 2.105899 2.915576 3.641208 3.102244 19 H 3.808036 3.436121 4.077193 3.297460 3.534315 20 H 2.867986 3.071166 4.412220 2.386121 4.142299 21 H 3.407071 3.758027 3.724435 2.106659 2.889254 22 H 2.683657 2.538136 1.080465 2.743021 1.664487 23 H 3.264642 3.195499 1.566548 2.791069 1.080121 6 7 8 9 10 6 C 0.000000 7 C 2.515223 0.000000 8 C 1.522487 1.567899 0.000000 9 C 4.336369 4.466244 5.047593 0.000000 10 O 4.665879 5.346211 5.582856 1.476550 0.000000 11 C 3.689255 4.682391 4.598259 2.312658 1.482724 12 O 4.289025 5.459322 5.145488 3.501322 2.428349 13 O 5.359154 5.092711 5.932469 1.248191 2.425061 14 H 3.467052 3.298346 3.711320 4.864379 5.921312 15 H 3.759574 2.180150 3.497281 3.816761 5.122377 16 H 2.197925 3.869893 3.173723 5.248303 5.709878 17 H 3.359435 1.076737 2.144568 5.419084 6.381548 18 H 3.035988 1.077233 2.201344 4.145183 4.968846 19 H 2.199355 2.168284 1.076646 5.498852 5.867688 20 H 2.075476 2.191694 1.077697 5.923576 6.507189 21 H 1.074691 3.474796 2.177916 5.044421 5.100642 22 H 2.853087 3.589986 3.838916 1.862371 2.571540 23 H 2.457691 3.844036 3.676874 2.351514 2.394822 11 12 13 14 15 11 C 0.000000 12 O 1.247351 0.000000 13 O 3.511387 4.643330 0.000000 14 H 5.776746 6.838781 5.201301 0.000000 15 H 5.070610 6.160952 3.953562 2.441464 0.000000 16 H 5.113631 5.861716 6.068798 2.593282 4.265380 17 H 5.752878 6.508833 5.916832 3.543317 2.480683 18 H 4.308060 5.017704 4.755752 4.164810 2.531083 19 H 4.719202 5.036865 6.439306 4.778043 4.289579 20 H 5.556327 6.103256 6.757547 3.616245 3.911956 21 H 3.962470 4.297993 6.155143 4.313238 4.832201 22 H 2.589348 3.772704 2.761833 3.378921 3.171684 23 H 1.869623 2.881231 3.503093 4.098032 4.020859 16 17 18 19 20 16 H 0.000000 17 H 4.420213 0.000000 18 H 4.704197 1.762736 0.000000 19 H 4.094358 2.634947 2.375971 0.000000 20 H 2.996252 2.333017 3.049007 1.759048 0.000000 21 H 2.425007 4.243852 3.933840 2.520261 2.509170 22 H 3.397205 4.557991 3.711586 4.524487 4.534897 23 H 3.355586 4.885803 3.906285 4.189518 4.432952 21 22 23 21 H 0.000000 22 H 3.578950 0.000000 23 H 2.902467 1.152193 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182777 1.130701 0.885676 2 6 0 -1.595663 1.285174 -0.371759 3 6 0 0.550083 0.570359 -0.094095 4 6 0 -2.111664 -0.230292 1.400069 5 6 0 0.583447 -0.692889 -0.005076 6 6 0 -1.628141 -1.250417 0.512330 7 6 0 -2.216968 0.284161 -1.391535 8 6 0 -2.524969 -1.092795 -0.707843 9 6 0 1.943028 1.151775 -0.017120 10 8 0 2.853135 0.029009 0.285047 11 6 0 2.021221 -1.159558 -0.021053 12 8 0 2.456533 -2.302836 -0.264576 13 8 0 2.288863 2.337021 -0.200337 14 1 0 -2.633551 1.937709 1.431818 15 1 0 -1.624023 2.285984 -0.763700 16 1 0 -2.427920 -0.459076 2.400452 17 1 0 -3.139764 0.632612 -1.823265 18 1 0 -1.469600 0.180826 -2.160427 19 1 0 -2.422023 -1.873822 -1.441713 20 1 0 -3.527196 -1.101798 -0.311748 21 1 0 -1.669828 -2.237157 0.936081 22 1 0 0.454484 0.642822 0.979690 23 1 0 0.645595 -0.490966 1.054181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2770415 0.5871047 0.4710348 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.4679253251 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.344627238581 A.U. after 22 cycles Convg = 0.4603D-08 -V/T = 1.0024 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=3.00D-01 Max=6.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.32D-02 Max=9.33D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.26D-02 Max=3.60D-01 LinEq1: Iter= 3 NonCon= 72 RMS=6.39D-03 Max=7.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.29D-03 Max=1.37D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.89D-04 Max=3.24D-03 LinEq1: Iter= 6 NonCon= 72 RMS=5.93D-05 Max=5.48D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.14D-05 Max=1.30D-04 LinEq1: Iter= 8 NonCon= 69 RMS=2.09D-06 Max=2.04D-05 LinEq1: Iter= 9 NonCon= 37 RMS=4.47D-07 Max=6.57D-06 LinEq1: Iter= 10 NonCon= 6 RMS=8.28D-08 Max=8.98D-07 LinEq1: Iter= 11 NonCon= 3 RMS=1.52D-08 Max=1.60D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.63D-09 Max=3.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 120.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.022587290 0.091623327 0.001385283 2 6 0.044988783 0.011603812 -0.028066498 3 6 0.006197742 -0.247553822 0.037042423 4 6 -0.020819298 -0.066476732 -0.020251208 5 6 0.000421914 0.226114127 -0.051045426 6 6 0.043337654 -0.028074107 0.018337408 7 6 -0.046326153 0.033480270 0.035603015 8 6 -0.055466760 -0.041930164 -0.022644012 9 6 -0.022168820 -0.063212403 -0.052766538 10 8 0.060927910 -0.007373240 -0.012258604 11 6 -0.009003078 0.044173558 -0.068174023 12 8 -0.009563275 -0.063948285 0.040228394 13 8 -0.002103371 0.075696299 0.002568921 14 1 -0.005218247 -0.007350152 0.014524363 15 1 -0.017574786 -0.021014594 -0.009848342 16 1 -0.005793610 0.005520095 0.014051912 17 1 0.021356368 -0.018836072 0.003536132 18 1 -0.009857891 0.002604811 -0.029112901 19 1 0.000207447 0.016674398 -0.022554909 20 1 0.029717468 0.001989504 0.012944649 21 1 -0.020960052 0.021685950 -0.008925338 22 1 0.030170118 -0.078463538 0.082863903 23 1 0.010117226 0.113066956 0.062561396 ------------------------------------------------------------------- Cartesian Forces: Max 0.247553822 RMS 0.055505129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.263674921 RMS 0.030771900 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.15258 -0.02293 -0.00461 -0.00310 0.00212 Eigenvalues --- 0.00652 0.00733 0.00793 0.00991 0.01137 Eigenvalues --- 0.01519 0.02005 0.02285 0.02405 0.02945 Eigenvalues --- 0.03176 0.03444 0.03579 0.03592 0.03785 Eigenvalues --- 0.03936 0.04374 0.04863 0.05072 0.05918 Eigenvalues --- 0.06435 0.06719 0.06788 0.07125 0.07798 Eigenvalues --- 0.08462 0.09670 0.10330 0.10701 0.11621 Eigenvalues --- 0.12347 0.14145 0.14561 0.16557 0.16672 Eigenvalues --- 0.21971 0.26821 0.27906 0.30423 0.31783 Eigenvalues --- 0.33783 0.34553 0.37387 0.38291 0.38522 Eigenvalues --- 0.38746 0.38800 0.39315 0.40140 0.40678 Eigenvalues --- 0.42887 0.43583 0.43701 0.48861 0.60757 Eigenvalues --- 0.96050 0.98413 1.004781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 R10 R1 1 0.61810 0.60234 0.19221 -0.17643 -0.15306 D31 D34 R7 A23 A12 1 0.10263 0.10041 -0.09862 -0.09823 -0.09435 RFO step: Lambda0=1.960130294D-02 Lambda=-2.07980431D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.03939188 RMS(Int)= 0.00104787 Iteration 2 RMS(Cart)= 0.00110616 RMS(Int)= 0.00054608 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00054608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63866 0.02298 0.00000 -0.00189 -0.00150 2.63716 R2 2.75276 -0.02727 0.00000 -0.00256 -0.00270 2.75006 R3 2.02891 0.01445 0.00000 0.00656 0.00656 2.03547 R4 4.30604 -0.05636 0.00000 -0.05518 -0.05539 4.25065 R5 2.94457 -0.01666 0.00000 -0.01400 -0.01463 2.92995 R6 2.03182 0.02099 0.00000 0.00928 0.00928 2.04110 R7 2.39394 0.26367 0.00000 0.04426 0.04525 2.43919 R8 2.85609 -0.00325 0.00000 -0.00288 -0.00272 2.85338 R9 2.04178 0.06035 0.00000 0.01828 0.01828 2.06006 R10 2.71393 0.01550 0.00000 -0.02067 -0.02125 2.69269 R11 2.02926 0.01472 0.00000 0.00670 0.00670 2.03596 R12 4.41956 -0.04333 0.00000 0.12590 0.12598 4.54554 R13 2.85669 -0.00786 0.00000 -0.00160 -0.00131 2.85538 R14 2.04113 0.06287 0.00000 0.01483 0.01483 2.05597 R15 2.87708 -0.00678 0.00000 -0.00799 -0.00744 2.86964 R16 2.03087 0.01999 0.00000 0.00793 0.00793 2.03880 R17 2.96290 -0.01752 0.00000 -0.01428 -0.01413 2.94877 R18 2.03474 0.02700 0.00000 0.01194 0.01194 2.04668 R19 2.03568 0.02999 0.00000 0.01272 0.01272 2.04840 R20 2.03457 0.02774 0.00000 0.01169 0.01169 2.04626 R21 2.03655 0.03162 0.00000 0.01368 0.01368 2.05023 R22 2.79028 -0.01750 0.00000 -0.02542 -0.02559 2.76469 R23 2.35874 -0.07163 0.00000 -0.01484 -0.01484 2.34390 R24 2.80194 -0.01577 0.00000 -0.01296 -0.01365 2.78829 R25 2.35715 -0.07160 0.00000 -0.01620 -0.01620 2.34095 A1 1.98322 0.01100 0.00000 0.00684 0.00713 1.99035 A2 2.15491 -0.00293 0.00000 0.00034 0.00020 2.15511 A3 2.14496 -0.00792 0.00000 -0.00721 -0.00736 2.13760 A4 1.82504 -0.01927 0.00000 -0.00799 -0.00833 1.81671 A5 1.92905 0.00040 0.00000 0.01205 0.01206 1.94111 A6 2.00441 0.02308 0.00000 0.00859 0.00834 2.01275 A7 1.82730 0.01319 0.00000 -0.00264 -0.00252 1.82478 A8 1.94041 -0.01703 0.00000 -0.00936 -0.00917 1.93124 A9 1.92718 -0.00219 0.00000 -0.00204 -0.00194 1.92523 A10 1.92429 -0.02249 0.00000 0.03925 0.03888 1.96317 A11 2.42403 0.05795 0.00000 -0.03903 -0.04010 2.38393 A12 1.58754 -0.02839 0.00000 0.00604 0.00577 1.59331 A13 1.93452 -0.03575 0.00000 -0.00182 -0.00225 1.93227 A14 1.57017 0.03490 0.00000 0.02670 0.02670 1.59687 A15 1.57593 0.01201 0.00000 0.02477 0.02555 1.60147 A16 2.05083 0.01170 0.00000 -0.00042 -0.00105 2.04978 A17 2.11023 -0.00665 0.00000 -0.00475 -0.00444 2.10578 A18 2.12196 -0.00529 0.00000 0.00515 0.00546 2.12742 A19 1.80119 -0.02148 0.00000 -0.05566 -0.05532 1.74586 A20 1.90937 -0.02532 0.00000 -0.01578 -0.01613 1.89324 A21 1.45455 0.04427 0.00000 0.03173 0.03087 1.48541 A22 2.54658 0.04979 0.00000 0.07632 0.07621 2.62279 A23 1.45254 -0.02377 0.00000 -0.03644 -0.03512 1.41742 A24 1.58415 0.00849 0.00000 0.03386 0.03504 1.61919 A25 1.86063 -0.00438 0.00000 -0.01265 -0.01220 1.84843 A26 1.79624 0.00361 0.00000 0.02443 0.02420 1.82043 A27 1.97730 0.01245 0.00000 0.01489 0.01459 1.99189 A28 1.93376 -0.00086 0.00000 -0.02435 -0.02469 1.90907 A29 1.92068 -0.01983 0.00000 -0.01164 -0.01144 1.90924 A30 1.96949 0.01000 0.00000 0.00949 0.00881 1.97829 A31 1.93599 0.01328 0.00000 0.00405 0.00324 1.93923 A32 1.97821 -0.01053 0.00000 -0.00655 -0.00630 1.97192 A33 1.82567 0.00114 0.00000 0.00277 0.00297 1.82864 A34 1.86575 -0.00665 0.00000 -0.00102 -0.00080 1.86495 A35 1.94259 0.00075 0.00000 0.00069 0.00092 1.94351 A36 1.91712 0.00231 0.00000 0.00012 0.00000 1.91713 A37 1.90147 0.01274 0.00000 0.00679 0.00720 1.90866 A38 1.99858 -0.00699 0.00000 -0.00166 -0.00178 1.99680 A39 1.82594 0.00068 0.00000 -0.00227 -0.00240 1.82354 A40 1.89766 0.00624 0.00000 0.00242 0.00213 1.89979 A41 1.92868 -0.01489 0.00000 -0.00528 -0.00521 1.92346 A42 1.91069 0.00116 0.00000 -0.00045 -0.00039 1.91030 A43 1.86082 -0.00522 0.00000 -0.00224 -0.00201 1.85882 A44 2.23087 0.03082 0.00000 0.01986 0.01973 2.25060 A45 2.19114 -0.02581 0.00000 -0.01780 -0.01789 2.17325 A46 1.79411 0.07069 0.00000 0.01319 0.01307 1.80718 A47 1.85875 -0.00988 0.00000 0.00213 0.00280 1.86155 A48 2.23564 0.03481 0.00000 0.02255 0.02220 2.25784 A49 2.18857 -0.02494 0.00000 -0.02479 -0.02515 2.16342 D1 -0.99487 -0.03072 0.00000 -0.01432 -0.01401 -1.00888 D2 0.96268 -0.02518 0.00000 -0.01622 -0.01601 0.94667 D3 -3.12621 -0.00949 0.00000 -0.00204 -0.00154 -3.12775 D4 2.13314 -0.01887 0.00000 -0.01658 -0.01646 2.11668 D5 -2.19250 -0.01333 0.00000 -0.01847 -0.01847 -2.21096 D6 0.00181 0.00237 0.00000 -0.00430 -0.00400 -0.00219 D7 -0.13920 -0.00274 0.00000 -0.01145 -0.01142 -0.15062 D8 3.02208 0.01117 0.00000 -0.01018 -0.01016 3.01193 D9 3.01589 -0.01456 0.00000 -0.00928 -0.00906 3.00683 D10 -0.10602 -0.00065 0.00000 -0.00800 -0.00779 -0.11381 D11 1.29234 -0.00192 0.00000 0.02329 0.02388 1.31622 D12 -1.88176 -0.01670 0.00000 -0.05090 -0.04966 -1.93142 D13 -0.28397 -0.02823 0.00000 -0.00814 -0.00816 -0.29213 D14 -0.73706 0.00022 0.00000 0.01431 0.01498 -0.72208 D15 2.37203 -0.01457 0.00000 -0.05988 -0.05856 2.31347 D16 -2.31336 -0.02609 0.00000 -0.01712 -0.01706 -2.33042 D17 -2.81813 0.00384 0.00000 0.02314 0.02343 -2.79470 D18 0.29096 -0.01094 0.00000 -0.05105 -0.05011 0.24085 D19 1.88875 -0.02247 0.00000 -0.00829 -0.00861 1.88014 D20 -0.64757 0.02678 0.00000 0.02240 0.02257 -0.62500 D21 1.45141 0.02047 0.00000 0.01946 0.01951 1.47092 D22 -2.74374 0.01828 0.00000 0.01782 0.01799 -2.72575 D23 1.30853 0.01147 0.00000 0.01708 0.01690 1.32543 D24 -2.87568 0.00516 0.00000 0.01414 0.01384 -2.86184 D25 -0.78764 0.00296 0.00000 0.01250 0.01232 -0.77532 D26 -2.88470 -0.00220 0.00000 0.00341 0.00363 -2.88107 D27 -0.78572 -0.00851 0.00000 0.00047 0.00057 -0.78515 D28 1.30232 -0.01071 0.00000 -0.00117 -0.00095 1.30137 D29 -0.31728 0.00301 0.00000 -0.01223 -0.01331 -0.33059 D30 3.00114 -0.01487 0.00000 -0.04044 -0.04104 2.96010 D31 -1.73812 0.01312 0.00000 0.00898 0.00843 -1.72969 D32 2.84717 0.01158 0.00000 0.04096 0.04167 2.88884 D33 -0.11758 -0.00630 0.00000 0.01275 0.01394 -0.10365 D34 1.42634 0.02169 0.00000 0.06217 0.06340 1.48974 D35 1.27113 -0.01450 0.00000 0.00430 0.00424 1.27537 D36 -1.69363 -0.03239 0.00000 -0.02391 -0.02349 -1.71712 D37 -0.14971 -0.00439 0.00000 0.02550 0.02598 -0.12373 D38 3.06911 0.01679 0.00000 0.05484 0.05220 3.12131 D39 -0.10013 0.00801 0.00000 0.04755 0.04593 -0.05420 D40 -0.10511 0.00212 0.00000 -0.01913 -0.01992 -0.12503 D41 3.00883 -0.00666 0.00000 -0.02643 -0.02618 2.98265 D42 1.46697 0.04383 0.00000 0.01885 0.01830 1.48526 D43 -1.70228 0.03506 0.00000 0.01156 0.01203 -1.69025 D44 1.09852 0.02774 0.00000 0.01024 0.01005 1.10858 D45 -0.93738 0.02886 0.00000 0.03169 0.03203 -0.90535 D46 -3.06955 0.00759 0.00000 -0.00386 -0.00380 -3.07335 D47 -2.06290 0.01371 0.00000 0.00883 0.00865 -2.05425 D48 2.18439 0.01483 0.00000 0.03028 0.03062 2.21501 D49 0.05221 -0.00643 0.00000 -0.00527 -0.00520 0.04701 D50 -0.65655 -0.01285 0.00000 -0.00397 -0.00382 -0.66036 D51 1.28551 -0.01132 0.00000 0.00653 0.00671 1.29222 D52 -2.80737 -0.01346 0.00000 -0.00721 -0.00725 -2.81461 D53 2.18452 -0.00739 0.00000 0.00829 0.00858 2.19310 D54 -2.15661 -0.00586 0.00000 0.01879 0.01911 -2.13750 D55 0.03370 -0.00800 0.00000 0.00505 0.00515 0.03885 D56 0.76586 0.03041 0.00000 0.02834 0.02934 0.79520 D57 2.70792 0.03194 0.00000 0.03884 0.03987 2.74779 D58 -1.38496 0.02980 0.00000 0.02510 0.02591 -1.35905 D59 0.29853 0.00561 0.00000 -0.00220 -0.00333 0.29520 D60 -2.82113 0.00691 0.00000 0.00378 0.00351 -2.81762 D61 -2.53254 -0.00128 0.00000 -0.01249 -0.01437 -2.54692 D62 0.63098 0.00001 0.00000 -0.00650 -0.00753 0.62345 D63 -1.15371 -0.04505 0.00000 -0.04825 -0.04798 -1.20169 D64 2.00981 -0.04376 0.00000 -0.04227 -0.04114 1.96867 D65 1.16878 -0.02387 0.00000 -0.02014 -0.02007 1.14871 D66 -2.98549 -0.01102 0.00000 -0.01304 -0.01310 -2.99859 D67 -0.89389 -0.01305 0.00000 -0.01606 -0.01619 -0.91007 D68 -0.81435 -0.02035 0.00000 -0.00805 -0.00786 -0.82221 D69 1.31456 -0.00750 0.00000 -0.00095 -0.00089 1.31368 D70 -2.87702 -0.00953 0.00000 -0.00398 -0.00398 -2.88100 D71 -2.97697 -0.00105 0.00000 0.01879 0.01920 -2.95777 D72 -0.84806 0.01180 0.00000 0.02589 0.02617 -0.82188 D73 1.24354 0.00976 0.00000 0.02286 0.02309 1.26663 D74 -0.41399 -0.00354 0.00000 0.00286 0.00285 -0.41114 D75 -2.60291 -0.00737 0.00000 -0.00116 -0.00114 -2.60406 D76 1.58284 -0.00365 0.00000 0.00110 0.00118 1.58402 D77 -2.57859 0.00565 0.00000 0.00913 0.00917 -2.56943 D78 1.51567 0.00182 0.00000 0.00511 0.00517 1.52084 D79 -0.58176 0.00554 0.00000 0.00737 0.00749 -0.57427 D80 1.61107 0.00657 0.00000 0.00922 0.00913 1.62020 D81 -0.57786 0.00274 0.00000 0.00521 0.00514 -0.57272 D82 -2.67528 0.00646 0.00000 0.00746 0.00745 -2.66783 D83 0.27501 0.01552 0.00000 0.01930 0.01950 0.29451 D84 -2.83973 0.02290 0.00000 0.02562 0.02467 -2.81506 D85 -0.33932 -0.02425 0.00000 -0.01526 -0.01481 -0.35413 D86 2.78110 -0.02455 0.00000 -0.02029 -0.02045 2.76065 Item Value Threshold Converged? Maximum Force 0.263675 0.000450 NO RMS Force 0.030772 0.000300 NO Maximum Displacement 0.175957 0.001800 NO RMS Displacement 0.039321 0.001200 NO Predicted change in Energy=-4.862959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615930 -0.897102 1.555924 2 6 0 1.367169 -1.345037 0.257865 3 6 0 -0.688142 -0.558900 -0.208238 4 6 0 1.540261 0.548109 1.709034 5 6 0 -0.686802 0.706822 -0.461249 6 6 0 1.417994 1.328623 0.523196 7 6 0 2.294833 -0.641398 -0.765981 8 6 0 2.551693 0.844145 -0.363369 9 6 0 -2.065733 -1.142665 -0.411667 10 8 0 -2.962310 -0.014219 -0.662981 11 6 0 -2.043138 1.087289 -1.007812 12 8 0 -2.376982 2.090738 -1.652956 13 8 0 -2.415695 -2.332606 -0.414571 14 1 0 1.830374 -1.555647 2.380865 15 1 0 1.404851 -2.416102 0.123592 16 1 0 1.595617 1.000696 2.685177 17 1 0 3.264788 -1.115302 -0.853222 18 1 0 1.766156 -0.708786 -1.709876 19 1 0 2.698443 1.429860 -1.262217 20 1 0 3.435006 0.915408 0.262538 21 1 0 1.433260 2.393969 0.692918 22 1 0 -0.884834 -0.376461 0.848376 23 1 0 -1.012609 0.818836 0.570732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395523 0.000000 3 C 2.921539 2.249347 0.000000 4 C 1.455267 2.391622 3.141206 0.000000 5 C 3.456028 2.990994 1.290763 3.113700 0.000000 6 C 2.461616 2.687274 2.921223 1.424908 2.405397 7 C 2.432598 1.550461 3.035790 2.847807 3.286443 8 C 2.755227 2.565453 3.533996 2.324971 3.242882 9 C 4.181669 3.503433 1.509941 4.512126 2.307490 10 O 5.163652 4.622058 2.382291 5.120138 2.395523 11 C 4.888694 4.375882 2.277120 4.529096 1.511004 12 O 5.930214 5.429038 3.458320 5.387715 2.488393 13 O 4.711424 3.967054 2.484562 5.334585 3.497052 14 H 1.077125 2.183128 3.746983 2.227401 4.419565 15 H 2.098449 1.080106 2.817787 3.364299 3.803906 16 H 2.208453 3.383268 4.002468 1.077384 3.898179 17 H 2.927513 2.210939 4.043667 3.508004 4.369078 18 H 3.274672 2.106184 2.881138 3.649625 3.095160 19 H 3.811627 3.432636 4.066324 3.308656 3.553057 20 H 2.875252 3.063591 4.404040 2.411912 4.190069 21 H 3.407241 3.764812 3.745913 2.109772 2.945035 22 H 2.650568 2.521579 1.090139 2.734346 1.711092 23 H 3.290025 3.231652 1.615620 2.808232 1.087971 6 7 8 9 10 6 C 0.000000 7 C 2.512331 0.000000 8 C 1.518549 1.560420 0.000000 9 C 4.372366 4.403560 5.026964 0.000000 10 O 4.732579 5.295424 5.588451 1.463011 0.000000 11 C 3.792316 4.675986 4.646170 2.308375 1.475502 12 O 4.440529 5.484264 5.244889 3.477438 2.398646 13 O 5.383416 5.017245 5.896551 1.240339 2.394873 14 H 3.455432 3.309715 3.716198 4.811283 5.883097 15 H 3.766008 2.175542 3.490213 3.735384 5.045774 16 H 2.193912 3.885340 3.198785 5.252612 5.745861 17 H 3.358266 1.083055 2.141937 5.348848 6.326558 18 H 3.042838 1.083965 2.200396 4.069026 4.892525 19 H 2.199431 2.167778 1.082832 5.480756 5.872697 20 H 2.075338 2.186663 1.084934 5.911713 6.530425 21 H 1.078889 3.476226 2.183710 5.096160 5.192193 22 H 2.883759 3.575839 3.842905 1.889259 2.594480 23 H 2.483943 3.854641 3.684757 2.433447 2.453031 11 12 13 14 15 11 C 0.000000 12 O 1.238779 0.000000 13 O 3.490905 4.593590 0.000000 14 H 5.785529 6.875296 5.142687 0.000000 15 H 5.044051 6.145730 3.859166 2.452903 0.000000 16 H 5.185191 5.982403 6.067122 2.585075 4.274649 17 H 5.748860 6.538184 5.825988 3.565217 2.470954 18 H 4.269602 5.000617 4.669313 4.177973 2.531220 19 H 4.760742 5.133164 6.405393 4.789451 4.287805 20 H 5.626136 6.231351 6.725978 3.628811 3.903818 21 H 4.084758 4.484755 6.195281 4.313506 4.843730 22 H 2.632426 3.817098 2.786588 3.333370 3.150889 23 H 1.904168 2.902419 3.587626 4.122779 4.063111 16 17 18 19 20 16 H 0.000000 17 H 4.447904 0.000000 18 H 4.718888 1.773418 0.000000 19 H 4.120962 2.639294 2.375576 0.000000 20 H 3.042993 2.323291 3.051801 1.769764 0.000000 21 H 2.436527 4.249709 3.938442 2.520466 2.525541 22 H 3.379799 4.545403 3.699032 4.534012 4.546774 23 H 3.362558 4.905575 3.905936 4.183892 4.459326 21 22 23 21 H 0.000000 22 H 3.615662 0.000000 23 H 2.911744 1.233754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.181070 1.123504 0.872984 2 6 0 -1.575012 1.267661 -0.375775 3 6 0 0.528944 0.541662 -0.050418 4 6 0 -2.150385 -0.235136 1.393520 5 6 0 0.600719 -0.744765 0.027199 6 6 0 -1.696148 -1.263657 0.518205 7 6 0 -2.173639 0.277353 -1.407697 8 6 0 -2.532527 -1.084897 -0.736588 9 6 0 1.907076 1.157037 -0.005817 10 8 0 2.839306 0.067867 0.285827 11 6 0 2.056756 -1.146464 -0.014373 12 8 0 2.560849 -2.247843 -0.274041 13 8 0 2.242250 2.334193 -0.206827 14 1 0 -2.621267 1.941787 1.417811 15 1 0 -1.574214 2.270947 -0.775831 16 1 0 -2.479711 -0.446318 2.397364 17 1 0 -3.079572 0.646892 -1.872169 18 1 0 -1.399144 0.156602 -2.156400 19 1 0 -2.417833 -1.875805 -1.467228 20 1 0 -3.556962 -1.068457 -0.379735 21 1 0 -1.757778 -2.256767 0.935259 22 1 0 0.418231 0.629219 1.030545 23 1 0 0.620732 -0.585627 1.103283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2874037 0.5824801 0.4704686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.3346281317 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.295972936535 A.U. after 18 cycles Convg = 0.3579D-08 -V/T = 1.0020 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.99D-01 Max=6.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.23D-02 Max=9.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.27D-02 Max=3.51D-01 LinEq1: Iter= 3 NonCon= 72 RMS=6.21D-03 Max=6.58D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.25D-03 Max=1.27D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.96D-04 Max=3.14D-03 LinEq1: Iter= 6 NonCon= 72 RMS=7.38D-05 Max=9.64D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.40D-05 Max=1.57D-04 LinEq1: Iter= 8 NonCon= 69 RMS=2.38D-06 Max=2.12D-05 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-07 Max=6.68D-06 LinEq1: Iter= 10 NonCon= 4 RMS=1.10D-07 Max=1.48D-06 LinEq1: Iter= 11 NonCon= 2 RMS=2.54D-08 Max=2.87D-07 LinEq1: Iter= 12 NonCon= 0 RMS=4.15D-09 Max=3.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 121.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.018486826 0.081413606 0.001271468 2 6 0.044132316 0.007231566 -0.023891557 3 6 0.004649118 -0.194233067 0.041924048 4 6 -0.019895807 -0.058370782 -0.019101825 5 6 -0.015363057 0.169403402 -0.036424054 6 6 0.046388012 -0.023200521 0.020973990 7 6 -0.041613169 0.030212116 0.030235881 8 6 -0.051399695 -0.034943264 -0.021429826 9 6 -0.013085931 -0.048856218 -0.050756810 10 8 0.052357212 -0.004751772 -0.011631577 11 6 -0.004886073 0.030428254 -0.060419114 12 8 -0.007420520 -0.049560959 0.034076167 13 8 -0.005272236 0.059902338 0.003764274 14 1 -0.006242991 -0.006284112 0.012508622 15 1 -0.017371635 -0.017198342 -0.008378520 16 1 -0.006829020 0.004474872 0.012009563 17 1 0.017159087 -0.017318651 0.002572925 18 1 -0.007669810 0.003136128 -0.024787627 19 1 -0.000108414 0.014551838 -0.018454429 20 1 0.025678699 0.001303219 0.009611939 21 1 -0.020094619 0.018617572 -0.009064952 22 1 0.031181851 -0.068311184 0.068176400 23 1 0.014193510 0.102353964 0.047215015 ------------------------------------------------------------------- Cartesian Forces: Max 0.194233067 RMS 0.045389371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.210525661 RMS 0.025475587 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.14422 -0.01914 -0.00339 -0.00072 0.00216 Eigenvalues --- 0.00680 0.00769 0.00888 0.01050 0.01135 Eigenvalues --- 0.01514 0.01988 0.02200 0.02402 0.02916 Eigenvalues --- 0.03213 0.03462 0.03529 0.03600 0.03771 Eigenvalues --- 0.03902 0.04329 0.04898 0.04966 0.05520 Eigenvalues --- 0.06329 0.06673 0.06856 0.07184 0.08376 Eigenvalues --- 0.08540 0.09692 0.09909 0.10250 0.10735 Eigenvalues --- 0.12198 0.14344 0.14979 0.16367 0.18421 Eigenvalues --- 0.23651 0.27592 0.28632 0.30237 0.32236 Eigenvalues --- 0.33215 0.34916 0.36394 0.37523 0.37692 Eigenvalues --- 0.37741 0.38153 0.38669 0.39500 0.40188 Eigenvalues --- 0.41940 0.42798 0.44109 0.49548 0.61423 Eigenvalues --- 0.88450 1.02850 1.040341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 R10 R1 1 0.63920 0.57894 0.19073 -0.16557 -0.15311 D31 A12 R7 D34 A23 1 0.10581 -0.10370 -0.10199 0.10035 -0.09749 RFO step: Lambda0=1.336805404D-02 Lambda=-1.74463307D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.255 Iteration 1 RMS(Cart)= 0.03207988 RMS(Int)= 0.00170256 Iteration 2 RMS(Cart)= 0.00136274 RMS(Int)= 0.00094629 Iteration 3 RMS(Cart)= 0.00001081 RMS(Int)= 0.00094627 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.01910 0.00000 -0.00400 -0.00316 2.63400 R2 2.75006 -0.02443 0.00000 -0.00247 -0.00269 2.74737 R3 2.03547 0.01218 0.00000 0.00586 0.00586 2.04133 R4 4.25065 -0.05098 0.00000 -0.00160 -0.00214 4.24851 R5 2.92995 -0.01534 0.00000 -0.01738 -0.01842 2.91153 R6 2.04110 0.01749 0.00000 0.00771 0.00771 2.04882 R7 2.43919 0.21053 0.00000 0.03964 0.04147 2.48066 R8 2.85338 -0.00347 0.00000 -0.00324 -0.00297 2.85041 R9 2.06006 0.04902 0.00000 0.01236 0.01236 2.07242 R10 2.69269 0.01330 0.00000 -0.01481 -0.01601 2.67667 R11 2.03596 0.01241 0.00000 0.00598 0.00598 2.04194 R12 4.54554 -0.03405 0.00000 0.06785 0.06805 4.61359 R13 2.85538 -0.00688 0.00000 -0.00088 -0.00022 2.85516 R14 2.05597 0.05107 0.00000 0.01562 0.01562 2.07159 R15 2.86964 -0.00632 0.00000 -0.00553 -0.00458 2.86506 R16 2.03880 0.01667 0.00000 0.00744 0.00744 2.04624 R17 2.94877 -0.01631 0.00000 -0.01434 -0.01400 2.93476 R18 2.04668 0.02274 0.00000 0.01122 0.01122 2.05790 R19 2.04840 0.02513 0.00000 0.01181 0.01181 2.06021 R20 2.04626 0.02318 0.00000 0.01069 0.01069 2.05695 R21 2.05023 0.02654 0.00000 0.01259 0.01259 2.06282 R22 2.76469 -0.01682 0.00000 -0.02026 -0.02058 2.74411 R23 2.34390 -0.05599 0.00000 -0.01154 -0.01154 2.33236 R24 2.78829 -0.01471 0.00000 -0.01482 -0.01627 2.77203 R25 2.34095 -0.05589 0.00000 -0.01216 -0.01216 2.32879 A1 1.99035 0.00864 0.00000 0.00531 0.00618 1.99653 A2 2.15511 -0.00219 0.00000 0.00092 0.00049 2.15560 A3 2.13760 -0.00631 0.00000 -0.00631 -0.00676 2.13084 A4 1.81671 -0.01843 0.00000 -0.02903 -0.02973 1.78698 A5 1.94111 0.00258 0.00000 0.01792 0.01790 1.95901 A6 2.01275 0.02004 0.00000 0.01496 0.01423 2.02698 A7 1.82478 0.00953 0.00000 -0.00544 -0.00496 1.81982 A8 1.93124 -0.01387 0.00000 -0.00487 -0.00448 1.92675 A9 1.92523 -0.00202 0.00000 0.00248 0.00254 1.92778 A10 1.96317 -0.01726 0.00000 0.04115 0.04106 2.00423 A11 2.38393 0.04547 0.00000 -0.03937 -0.04057 2.34336 A12 1.59331 -0.02701 0.00000 -0.02398 -0.02471 1.56860 A13 1.93227 -0.02913 0.00000 -0.00660 -0.00678 1.92549 A14 1.59687 0.03157 0.00000 0.02935 0.03044 1.62731 A15 1.60147 0.01208 0.00000 0.04913 0.04922 1.65069 A16 2.04978 0.00916 0.00000 0.00050 -0.00062 2.04916 A17 2.10578 -0.00528 0.00000 -0.00447 -0.00391 2.10187 A18 2.12742 -0.00409 0.00000 0.00395 0.00452 2.13194 A19 1.74586 -0.01753 0.00000 -0.05170 -0.05207 1.69380 A20 1.89324 -0.02117 0.00000 -0.01146 -0.01275 1.88048 A21 1.48541 0.03908 0.00000 0.03160 0.03138 1.51679 A22 2.62279 0.04120 0.00000 0.07528 0.07495 2.69773 A23 1.41742 -0.02025 0.00000 0.00741 0.00754 1.42496 A24 1.61919 0.01070 0.00000 0.02038 0.01919 1.63838 A25 1.84843 -0.00522 0.00000 -0.01299 -0.01225 1.83619 A26 1.82043 0.00491 0.00000 0.02031 0.02007 1.84050 A27 1.99189 0.01118 0.00000 0.01273 0.01258 2.00446 A28 1.90907 -0.00126 0.00000 -0.00111 -0.00182 1.90724 A29 1.90924 -0.01757 0.00000 -0.02148 -0.02135 1.88790 A30 1.97829 0.00791 0.00000 0.00288 0.00249 1.98078 A31 1.93923 0.01080 0.00000 0.00135 0.00003 1.93926 A32 1.97192 -0.00940 0.00000 -0.00645 -0.00603 1.96589 A33 1.82864 0.00170 0.00000 0.00495 0.00529 1.83393 A34 1.86495 -0.00463 0.00000 0.00131 0.00158 1.86653 A35 1.94351 0.00004 0.00000 0.00039 0.00086 1.94437 A36 1.91713 0.00163 0.00000 -0.00165 -0.00184 1.91528 A37 1.90866 0.01031 0.00000 0.00873 0.00958 1.91824 A38 1.99680 -0.00601 0.00000 -0.00312 -0.00336 1.99343 A39 1.82354 0.00086 0.00000 -0.00241 -0.00268 1.82086 A40 1.89979 0.00555 0.00000 0.00261 0.00210 1.90189 A41 1.92346 -0.01230 0.00000 -0.00520 -0.00517 1.91830 A42 1.91030 0.00066 0.00000 -0.00108 -0.00095 1.90934 A43 1.85882 -0.00406 0.00000 0.00092 0.00140 1.86022 A44 2.25060 0.02704 0.00000 0.01859 0.01831 2.26891 A45 2.17325 -0.02321 0.00000 -0.01987 -0.02006 2.15319 A46 1.80718 0.05682 0.00000 0.01028 0.00983 1.81702 A47 1.86155 -0.00727 0.00000 0.00055 0.00214 1.86370 A48 2.25784 0.03025 0.00000 0.02121 0.02041 2.27825 A49 2.16342 -0.02299 0.00000 -0.02191 -0.02276 2.14066 D1 -1.00888 -0.02536 0.00000 -0.00771 -0.00716 -1.01604 D2 0.94667 -0.02285 0.00000 -0.02143 -0.02104 0.92563 D3 -3.12775 -0.00666 0.00000 0.01021 0.01130 -3.11645 D4 2.11668 -0.01602 0.00000 -0.01312 -0.01299 2.10368 D5 -2.21096 -0.01351 0.00000 -0.02684 -0.02687 -2.23784 D6 -0.00219 0.00268 0.00000 0.00479 0.00546 0.00327 D7 -0.15062 -0.00220 0.00000 -0.00318 -0.00322 -0.15384 D8 3.01193 0.00905 0.00000 -0.00227 -0.00222 3.00971 D9 3.00683 -0.01147 0.00000 0.00210 0.00245 3.00928 D10 -0.11381 -0.00022 0.00000 0.00302 0.00345 -0.11036 D11 1.31622 -0.00114 0.00000 0.01478 0.01588 1.33209 D12 -1.93142 -0.01675 0.00000 -0.05107 -0.04887 -1.98029 D13 -0.29213 -0.02346 0.00000 -0.00862 -0.00784 -0.29997 D14 -0.72208 -0.00024 0.00000 0.00920 0.01018 -0.71190 D15 2.31347 -0.01584 0.00000 -0.05665 -0.05458 2.25890 D16 -2.33042 -0.02256 0.00000 -0.01419 -0.01354 -2.34396 D17 -2.79470 0.00366 0.00000 0.01184 0.01223 -2.78248 D18 0.24085 -0.01194 0.00000 -0.05401 -0.05252 0.18833 D19 1.88014 -0.01866 0.00000 -0.01156 -0.01149 1.86865 D20 -0.62500 0.02404 0.00000 0.02429 0.02477 -0.60023 D21 1.47092 0.01928 0.00000 0.02248 0.02267 1.49359 D22 -2.72575 0.01723 0.00000 0.02012 0.02051 -2.70523 D23 1.32543 0.00879 0.00000 -0.00435 -0.00463 1.32080 D24 -2.86184 0.00404 0.00000 -0.00616 -0.00672 -2.86856 D25 -0.77532 0.00198 0.00000 -0.00852 -0.00888 -0.78420 D26 -2.88107 -0.00316 0.00000 -0.01194 -0.01144 -2.89251 D27 -0.78515 -0.00791 0.00000 -0.01375 -0.01354 -0.79868 D28 1.30137 -0.00997 0.00000 -0.01611 -0.01570 1.28568 D29 -0.33059 0.00250 0.00000 -0.00121 -0.00343 -0.33402 D30 2.96010 -0.01240 0.00000 -0.05395 -0.05234 2.90777 D31 -1.72969 0.01354 0.00000 -0.02101 -0.02120 -1.75089 D32 2.88884 0.00933 0.00000 0.05009 0.04889 2.93773 D33 -0.10365 -0.00558 0.00000 -0.00265 -0.00002 -0.10367 D34 1.48974 0.02037 0.00000 0.03030 0.03112 1.52087 D35 1.27537 -0.01435 0.00000 -0.01333 -0.01483 1.26054 D36 -1.71712 -0.02925 0.00000 -0.06608 -0.06374 -1.78086 D37 -0.12373 -0.00331 0.00000 -0.03313 -0.03260 -0.15633 D38 3.12131 0.01717 0.00000 0.05699 0.05252 -3.10935 D39 -0.05420 0.00879 0.00000 0.04458 0.04213 -0.01207 D40 -0.12503 0.00216 0.00000 -0.00599 -0.00797 -0.13300 D41 2.98265 -0.00622 0.00000 -0.01841 -0.01836 2.96429 D42 1.48526 0.03920 0.00000 0.04376 0.04274 1.52800 D43 -1.69025 0.03082 0.00000 0.03134 0.03235 -1.65790 D44 1.10858 0.02448 0.00000 0.03136 0.03118 1.13976 D45 -0.90535 0.02593 0.00000 0.02917 0.02973 -0.87562 D46 -3.07335 0.00564 0.00000 0.00323 0.00360 -3.06975 D47 -2.05425 0.01307 0.00000 0.03033 0.03005 -2.02420 D48 2.21501 0.01452 0.00000 0.02813 0.02860 2.24361 D49 0.04701 -0.00577 0.00000 0.00220 0.00247 0.04948 D50 -0.66036 -0.01188 0.00000 -0.02298 -0.02163 -0.68199 D51 1.29222 -0.00936 0.00000 -0.00651 -0.00542 1.28680 D52 -2.81461 -0.01209 0.00000 -0.01808 -0.01754 -2.83216 D53 2.19310 -0.00596 0.00000 0.04087 0.04279 2.23589 D54 -2.13750 -0.00344 0.00000 0.05733 0.05900 -2.07850 D55 0.03885 -0.00617 0.00000 0.04577 0.04688 0.08573 D56 0.79520 0.02752 0.00000 0.02015 0.02041 0.81561 D57 2.74779 0.03004 0.00000 0.03661 0.03661 2.78440 D58 -1.35905 0.02731 0.00000 0.02505 0.02449 -1.33456 D59 0.29520 0.00515 0.00000 0.01038 0.00829 0.30349 D60 -2.81762 0.00641 0.00000 0.01641 0.01618 -2.80144 D61 -2.54692 -0.00224 0.00000 -0.05450 -0.05790 -2.60482 D62 0.62345 -0.00098 0.00000 -0.04847 -0.05002 0.57343 D63 -1.20169 -0.03911 0.00000 -0.02943 -0.03046 -1.23215 D64 1.96867 -0.03785 0.00000 -0.02340 -0.02257 1.94610 D65 1.14871 -0.02144 0.00000 -0.02002 -0.01959 1.12912 D66 -2.99859 -0.01059 0.00000 -0.01218 -0.01191 -3.01050 D67 -0.91007 -0.01254 0.00000 -0.01686 -0.01672 -0.92679 D68 -0.82221 -0.01734 0.00000 -0.01465 -0.01464 -0.83685 D69 1.31368 -0.00649 0.00000 -0.00681 -0.00696 1.30671 D70 -2.88100 -0.00844 0.00000 -0.01150 -0.01177 -2.89276 D71 -2.95777 0.00078 0.00000 0.01188 0.01239 -2.94538 D72 -0.82188 0.01164 0.00000 0.01971 0.02007 -0.80182 D73 1.26663 0.00968 0.00000 0.01503 0.01526 1.28189 D74 -0.41114 -0.00301 0.00000 -0.00023 -0.00025 -0.41139 D75 -2.60406 -0.00616 0.00000 -0.00395 -0.00396 -2.60801 D76 1.58402 -0.00296 0.00000 -0.00109 -0.00096 1.58305 D77 -2.56943 0.00501 0.00000 0.00605 0.00614 -2.56329 D78 1.52084 0.00186 0.00000 0.00233 0.00243 1.52327 D79 -0.57427 0.00506 0.00000 0.00519 0.00542 -0.56885 D80 1.62020 0.00591 0.00000 0.00702 0.00690 1.62709 D81 -0.57272 0.00275 0.00000 0.00330 0.00319 -0.56953 D82 -2.66783 0.00596 0.00000 0.00616 0.00618 -2.66165 D83 0.29451 0.01376 0.00000 0.01484 0.01549 0.31001 D84 -2.81506 0.02045 0.00000 0.02564 0.02412 -2.79094 D85 -0.35413 -0.02068 0.00000 -0.01784 -0.01735 -0.37148 D86 2.76065 -0.02078 0.00000 -0.02260 -0.02362 2.73702 Item Value Threshold Converged? Maximum Force 0.210526 0.000450 NO RMS Force 0.025476 0.000300 NO Maximum Displacement 0.163810 0.001800 NO RMS Displacement 0.032699 0.001200 NO Predicted change in Energy=-4.282816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604119 -0.898918 1.554789 2 6 0 1.372223 -1.342689 0.253975 3 6 0 -0.676484 -0.523264 -0.177087 4 6 0 1.541105 0.544477 1.716980 5 6 0 -0.711809 0.762111 -0.441213 6 6 0 1.449944 1.329341 0.541410 7 6 0 2.284452 -0.643528 -0.772094 8 6 0 2.558152 0.829893 -0.364713 9 6 0 -2.030055 -1.144544 -0.415920 10 8 0 -2.946819 -0.050607 -0.683305 11 6 0 -2.070340 1.075379 -1.023479 12 8 0 -2.451265 2.034646 -1.696808 13 8 0 -2.363646 -2.332472 -0.445502 14 1 0 1.794850 -1.561984 2.385966 15 1 0 1.388537 -2.416558 0.105640 16 1 0 1.584392 0.986916 2.701847 17 1 0 3.253396 -1.130467 -0.871834 18 1 0 1.744363 -0.701209 -1.717368 19 1 0 2.701301 1.425105 -1.264735 20 1 0 3.456845 0.884116 0.252540 21 1 0 1.475892 2.399339 0.705546 22 1 0 -0.838608 -0.370335 0.896706 23 1 0 -1.040416 0.905520 0.594736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393853 0.000000 3 C 2.888193 2.248215 0.000000 4 C 1.453845 2.393805 3.105682 0.000000 5 C 3.479448 3.042475 1.312707 3.127424 0.000000 6 C 2.452721 2.688569 2.910340 1.416434 2.441408 7 C 2.437716 1.540715 3.022522 2.856468 3.326091 8 C 2.753807 2.551336 3.511283 2.334372 3.271559 9 C 4.141406 3.473257 1.508371 4.489459 2.318134 10 O 5.141957 4.604572 2.373622 5.124154 2.390478 11 C 4.903770 4.396610 2.283610 4.564483 1.510886 12 O 5.968652 5.461776 3.464434 5.460180 2.494307 13 O 4.668982 3.927551 2.488332 5.310390 3.507852 14 H 1.080227 2.184511 3.708863 2.224659 4.435954 15 H 2.109441 1.084188 2.815814 3.374525 3.848952 16 H 2.207374 3.385875 3.959856 1.080550 3.898961 17 H 2.943167 2.202566 4.036747 3.526944 4.414763 18 H 3.281123 2.106223 2.874827 3.658933 3.130920 19 H 3.815050 3.425436 4.048277 3.318461 3.573104 20 H 2.882300 3.050297 4.387448 2.435158 4.227748 21 H 3.408248 3.770602 3.735421 2.113709 2.963378 22 H 2.584451 2.499270 1.096678 2.678202 1.757424 23 H 3.342344 3.315327 1.664206 2.837963 1.096239 6 7 8 9 10 6 C 0.000000 7 C 2.512749 0.000000 8 C 1.516125 1.553011 0.000000 9 C 4.375726 4.358078 4.995265 0.000000 10 O 4.768197 5.265513 5.584039 1.452119 0.000000 11 C 3.860799 4.688502 4.681578 2.301914 1.466894 12 O 4.552637 5.518580 5.321669 3.453308 2.370874 13 O 5.378321 4.956209 5.850742 1.234232 2.367181 14 H 3.446898 3.325148 3.724237 4.759697 5.847059 15 H 3.771660 2.171799 3.482625 3.684673 5.001546 16 H 2.191533 3.900858 3.221281 5.227602 5.750441 17 H 3.361600 1.088995 2.140922 5.303103 6.296372 18 H 3.051540 1.090214 2.199137 4.017031 4.847654 19 H 2.199370 2.166956 1.088489 5.450625 5.866604 20 H 2.075891 2.181301 1.091599 5.887985 6.538839 21 H 1.082825 3.477963 2.186299 5.109644 5.243235 22 H 2.872734 3.551483 3.817029 1.934408 2.653905 23 H 2.526729 3.914399 3.725045 2.490698 2.486350 11 12 13 14 15 11 C 0.000000 12 O 1.232342 0.000000 13 O 3.468938 4.543694 0.000000 14 H 5.789619 6.901758 5.089592 0.000000 15 H 5.043051 6.148667 3.793377 2.468861 0.000000 16 H 5.219477 6.060728 6.042445 2.577007 4.285123 17 H 5.764626 6.575840 5.760012 3.595389 2.467222 18 H 4.264939 5.008853 4.599391 4.192950 2.528317 19 H 4.790519 5.206454 6.359576 4.803329 4.284816 20 H 5.675788 6.326882 6.686689 3.646524 3.897938 21 H 4.161509 4.618102 6.201371 4.314815 4.853904 22 H 2.700808 3.887275 2.824402 3.251618 3.126178 23 H 1.925673 2.918320 3.649332 4.163630 4.144301 16 17 18 19 20 16 H 0.000000 17 H 4.476615 0.000000 18 H 4.733372 1.782237 0.000000 19 H 4.144064 2.643884 2.375251 0.000000 20 H 3.084761 2.316064 3.053913 1.779224 0.000000 21 H 2.447842 4.255253 3.944108 2.516499 2.534815 22 H 3.312339 4.522171 3.689797 4.519556 4.521008 23 H 3.366921 4.973218 3.960101 4.210469 4.510312 21 22 23 21 H 0.000000 22 H 3.614491 0.000000 23 H 2.928409 1.326544 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182757 1.106858 0.870252 2 6 0 -1.584150 1.254459 -0.379832 3 6 0 0.505202 0.514067 -0.004466 4 6 0 -2.162768 -0.251159 1.388958 5 6 0 0.622123 -0.791166 0.072311 6 6 0 -1.729353 -1.277090 0.513800 7 6 0 -2.154563 0.270742 -1.419416 8 6 0 -2.527958 -1.085110 -0.760566 9 6 0 1.866636 1.163382 0.003960 10 8 0 2.826789 0.109377 0.279325 11 6 0 2.092841 -1.127349 -0.009824 12 8 0 2.657995 -2.184724 -0.294829 13 8 0 2.188652 2.334011 -0.217993 14 1 0 -2.610519 1.927639 1.427233 15 1 0 -1.561722 2.260718 -0.782825 16 1 0 -2.488923 -0.456230 2.398491 17 1 0 -3.054771 0.647231 -1.902935 18 1 0 -1.362834 0.149064 -2.158960 19 1 0 -2.399866 -1.881064 -1.491906 20 1 0 -3.567204 -1.062770 -0.427314 21 1 0 -1.796832 -2.279124 0.918626 22 1 0 0.348250 0.625815 1.075155 23 1 0 0.635410 -0.666403 1.161346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2978918 0.5788583 0.4706258 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.2824018802 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.253218411590 A.U. after 17 cycles Convg = 0.8114D-08 -V/T = 1.0017 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.95D-01 Max=6.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.10D-02 Max=9.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.22D-02 Max=3.34D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.96D-03 Max=6.41D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.19D-03 Max=1.08D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.83D-04 Max=3.43D-03 LinEq1: Iter= 6 NonCon= 72 RMS=7.26D-05 Max=9.41D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.35D-05 Max=1.47D-04 LinEq1: Iter= 8 NonCon= 69 RMS=2.30D-06 Max=2.16D-05 LinEq1: Iter= 9 NonCon= 35 RMS=4.89D-07 Max=6.93D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-07 Max=1.41D-06 LinEq1: Iter= 11 NonCon= 3 RMS=2.34D-08 Max=2.76D-07 LinEq1: Iter= 12 NonCon= 0 RMS=3.77D-09 Max=3.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 120.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.015289743 0.071553705 0.000000205 2 6 0.043572015 0.003612907 -0.018362151 3 6 0.000987707 -0.149070538 0.043334730 4 6 -0.018085144 -0.051257139 -0.017488632 5 6 -0.025736450 0.122735242 -0.022249875 6 6 0.047349312 -0.018387795 0.022581444 7 6 -0.038104202 0.027189908 0.024914290 8 6 -0.046628809 -0.028637601 -0.020397571 9 6 -0.006036814 -0.037650070 -0.047951520 10 8 0.044473473 -0.003051925 -0.010983274 11 6 -0.000219551 0.021029310 -0.053986026 12 8 -0.006455955 -0.037768042 0.028614588 13 8 -0.006948685 0.046764290 0.004904401 14 1 -0.007120349 -0.005300252 0.010604581 15 1 -0.016891473 -0.013844178 -0.006862136 16 1 -0.007652653 0.003643292 0.010033384 17 1 0.013718791 -0.015486320 0.001957260 18 1 -0.005602443 0.003218208 -0.021023060 19 1 -0.000378534 0.012538126 -0.014938512 20 1 0.021908702 0.001195152 0.006963203 21 1 -0.019282712 0.015723689 -0.008944805 22 1 0.032633013 -0.060457374 0.053664434 23 1 0.015790505 0.091707404 0.035615039 ------------------------------------------------------------------- Cartesian Forces: Max 0.149070538 RMS 0.037144864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.166621464 RMS 0.021001576 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.13123 -0.01488 -0.00165 0.00115 0.00248 Eigenvalues --- 0.00706 0.00847 0.00925 0.01097 0.01147 Eigenvalues --- 0.01522 0.02017 0.02122 0.02372 0.02891 Eigenvalues --- 0.03230 0.03431 0.03493 0.03634 0.03757 Eigenvalues --- 0.03866 0.04259 0.04759 0.04839 0.05341 Eigenvalues --- 0.06155 0.06721 0.06951 0.07253 0.08149 Eigenvalues --- 0.09145 0.09218 0.09768 0.10151 0.10740 Eigenvalues --- 0.12275 0.14554 0.15575 0.16184 0.20418 Eigenvalues --- 0.25176 0.28337 0.29584 0.30164 0.32639 Eigenvalues --- 0.32848 0.35190 0.35555 0.36750 0.36801 Eigenvalues --- 0.36826 0.37775 0.38130 0.38949 0.39830 Eigenvalues --- 0.41140 0.42159 0.44649 0.50141 0.62131 Eigenvalues --- 0.81770 1.06429 1.075921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 R10 R1 1 0.64694 0.57121 0.18359 -0.15337 -0.14934 A12 D31 R7 D34 A23 1 -0.11406 0.10727 -0.10322 0.10025 -0.09469 RFO step: Lambda0=8.166493398D-03 Lambda=-1.45391130D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.03470619 RMS(Int)= 0.00174745 Iteration 2 RMS(Cart)= 0.00131774 RMS(Int)= 0.00085026 Iteration 3 RMS(Cart)= 0.00001163 RMS(Int)= 0.00085024 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00085024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.01590 0.00000 -0.00037 0.00030 2.63430 R2 2.74737 -0.02133 0.00000 -0.00552 -0.00601 2.74136 R3 2.04133 0.01016 0.00000 0.00553 0.00553 2.04686 R4 4.24851 -0.04560 0.00000 -0.03400 -0.03421 4.21430 R5 2.91153 -0.01405 0.00000 -0.01501 -0.01580 2.89573 R6 2.04882 0.01440 0.00000 0.00698 0.00698 2.05580 R7 2.48066 0.16662 0.00000 0.03638 0.03811 2.51877 R8 2.85041 -0.00347 0.00000 -0.00318 -0.00284 2.84757 R9 2.07242 0.03929 0.00000 0.01031 0.01031 2.08274 R10 2.67667 0.01089 0.00000 -0.01275 -0.01399 2.66269 R11 2.04194 0.01033 0.00000 0.00541 0.00541 2.04735 R12 4.61359 -0.02672 0.00000 0.08037 0.08028 4.69387 R13 2.85516 -0.00571 0.00000 -0.00245 -0.00200 2.85317 R14 2.07159 0.04092 0.00000 0.01315 0.01315 2.08474 R15 2.86506 -0.00553 0.00000 -0.00646 -0.00557 2.85949 R16 2.04624 0.01372 0.00000 0.00650 0.00650 2.05275 R17 2.93476 -0.01459 0.00000 -0.01226 -0.01170 2.92306 R18 2.05790 0.01895 0.00000 0.01034 0.01034 2.06824 R19 2.06021 0.02083 0.00000 0.01074 0.01074 2.07095 R20 2.05695 0.01916 0.00000 0.00976 0.00976 2.06670 R21 2.06282 0.02203 0.00000 0.01171 0.01171 2.07453 R22 2.74411 -0.01529 0.00000 -0.01870 -0.01890 2.72520 R23 2.33236 -0.04325 0.00000 -0.00858 -0.00858 2.32378 R24 2.77203 -0.01365 0.00000 -0.01219 -0.01356 2.75847 R25 2.32879 -0.04304 0.00000 -0.00924 -0.00924 2.31954 A1 1.99653 0.00724 0.00000 0.00616 0.00699 2.00352 A2 2.15560 -0.00193 0.00000 -0.00097 -0.00139 2.15421 A3 2.13084 -0.00517 0.00000 -0.00532 -0.00576 2.12508 A4 1.78698 -0.01750 0.00000 -0.02463 -0.02501 1.76197 A5 1.95901 0.00396 0.00000 0.01496 0.01491 1.97392 A6 2.02698 0.01687 0.00000 0.01165 0.01085 2.03784 A7 1.81982 0.00661 0.00000 -0.00516 -0.00492 1.81490 A8 1.92675 -0.01109 0.00000 -0.00462 -0.00434 1.92241 A9 1.92778 -0.00162 0.00000 0.00326 0.00353 1.93131 A10 2.00423 -0.01296 0.00000 0.04472 0.04397 2.04820 A11 2.34336 0.03462 0.00000 -0.04786 -0.04844 2.29492 A12 1.56860 -0.02563 0.00000 -0.01653 -0.01718 1.55143 A13 1.92549 -0.02309 0.00000 -0.00586 -0.00646 1.91903 A14 1.62731 0.02892 0.00000 0.03263 0.03343 1.66074 A15 1.65069 0.01218 0.00000 0.04699 0.04716 1.69785 A16 2.04916 0.00661 0.00000 -0.00104 -0.00200 2.04717 A17 2.10187 -0.00388 0.00000 -0.00238 -0.00190 2.09997 A18 2.13194 -0.00291 0.00000 0.00340 0.00388 2.13582 A19 1.69380 -0.01447 0.00000 -0.05638 -0.05608 1.63772 A20 1.88048 -0.01793 0.00000 -0.00960 -0.01029 1.87019 A21 1.51679 0.03417 0.00000 0.03171 0.03138 1.54817 A22 2.69773 0.03390 0.00000 0.07229 0.07162 2.76936 A23 1.42496 -0.01780 0.00000 -0.00040 0.00011 1.42508 A24 1.63838 0.01095 0.00000 0.01697 0.01619 1.65457 A25 1.83619 -0.00574 0.00000 -0.01083 -0.00998 1.82621 A26 1.84050 0.00579 0.00000 0.02223 0.02205 1.86255 A27 2.00446 0.01024 0.00000 0.01469 0.01436 2.01883 A28 1.90724 -0.00180 0.00000 -0.01330 -0.01427 1.89297 A29 1.88790 -0.01542 0.00000 -0.01866 -0.01840 1.86950 A30 1.98078 0.00609 0.00000 0.00404 0.00356 1.98435 A31 1.93926 0.00826 0.00000 0.00135 0.00010 1.93937 A32 1.96589 -0.00811 0.00000 -0.00614 -0.00570 1.96019 A33 1.83393 0.00216 0.00000 0.00497 0.00526 1.83919 A34 1.86653 -0.00302 0.00000 0.00143 0.00164 1.86817 A35 1.94437 -0.00026 0.00000 -0.00009 0.00041 1.94478 A36 1.91528 0.00100 0.00000 -0.00166 -0.00184 1.91344 A37 1.91824 0.00874 0.00000 0.00785 0.00853 1.92677 A38 1.99343 -0.00522 0.00000 -0.00278 -0.00294 1.99049 A39 1.82086 0.00076 0.00000 -0.00231 -0.00256 1.81830 A40 1.90189 0.00463 0.00000 0.00239 0.00199 1.90388 A41 1.91830 -0.01001 0.00000 -0.00432 -0.00430 1.91400 A42 1.90934 0.00032 0.00000 -0.00130 -0.00120 1.90815 A43 1.86022 -0.00318 0.00000 0.00065 0.00120 1.86142 A44 2.26891 0.02331 0.00000 0.01673 0.01644 2.28535 A45 2.15319 -0.02037 0.00000 -0.01773 -0.01792 2.13527 A46 1.81702 0.04511 0.00000 0.00949 0.00921 1.82623 A47 1.86370 -0.00505 0.00000 0.00130 0.00252 1.86622 A48 2.27825 0.02581 0.00000 0.02069 0.02006 2.29830 A49 2.14066 -0.02081 0.00000 -0.02223 -0.02290 2.11776 D1 -1.01604 -0.02052 0.00000 -0.00539 -0.00479 -1.02083 D2 0.92563 -0.02052 0.00000 -0.01833 -0.01792 0.90771 D3 -3.11645 -0.00373 0.00000 0.01119 0.01219 -3.10426 D4 2.10368 -0.01357 0.00000 -0.01193 -0.01178 2.09190 D5 -2.23784 -0.01357 0.00000 -0.02486 -0.02491 -2.26275 D6 0.00327 0.00323 0.00000 0.00465 0.00520 0.00847 D7 -0.15384 -0.00183 0.00000 -0.00753 -0.00762 -0.16146 D8 3.00971 0.00716 0.00000 -0.00698 -0.00710 3.00261 D9 3.00928 -0.00872 0.00000 -0.00115 -0.00082 3.00846 D10 -0.11036 0.00028 0.00000 -0.00061 -0.00030 -0.11066 D11 1.33209 0.00004 0.00000 0.03020 0.03146 1.36355 D12 -1.98029 -0.01517 0.00000 -0.04385 -0.04166 -2.02195 D13 -0.29997 -0.01961 0.00000 0.00073 0.00146 -0.29850 D14 -0.71190 0.00016 0.00000 0.02551 0.02668 -0.68522 D15 2.25890 -0.01505 0.00000 -0.04853 -0.04643 2.21247 D16 -2.34396 -0.01949 0.00000 -0.00396 -0.00331 -2.34727 D17 -2.78248 0.00381 0.00000 0.02686 0.02741 -2.75507 D18 0.18833 -0.01140 0.00000 -0.04719 -0.04571 0.14262 D19 1.86865 -0.01584 0.00000 -0.00261 -0.00259 1.86606 D20 -0.60023 0.02167 0.00000 0.02222 0.02261 -0.57762 D21 1.49359 0.01805 0.00000 0.02079 0.02088 1.51447 D22 -2.70523 0.01620 0.00000 0.01857 0.01885 -2.68638 D23 1.32080 0.00654 0.00000 -0.00277 -0.00284 1.31796 D24 -2.86856 0.00292 0.00000 -0.00420 -0.00457 -2.87313 D25 -0.78420 0.00108 0.00000 -0.00642 -0.00660 -0.79080 D26 -2.89251 -0.00357 0.00000 -0.00950 -0.00898 -2.90149 D27 -0.79868 -0.00719 0.00000 -0.01092 -0.01071 -0.80940 D28 1.28568 -0.00903 0.00000 -0.01314 -0.01275 1.27293 D29 -0.33402 0.00110 0.00000 -0.01956 -0.02171 -0.35573 D30 2.90777 -0.00956 0.00000 -0.05580 -0.05498 2.85279 D31 -1.75089 0.01345 0.00000 -0.02755 -0.02802 -1.77891 D32 2.93773 0.00711 0.00000 0.04246 0.04178 2.97952 D33 -0.10367 -0.00355 0.00000 0.00622 0.00852 -0.09515 D34 1.52087 0.01946 0.00000 0.03447 0.03548 1.55634 D35 1.26054 -0.01465 0.00000 -0.01964 -0.02071 1.23983 D36 -1.78086 -0.02531 0.00000 -0.05588 -0.05398 -1.83484 D37 -0.15633 -0.00230 0.00000 -0.02763 -0.02702 -0.18335 D38 -3.10935 0.01521 0.00000 0.05658 0.05206 -3.05729 D39 -0.01207 0.00838 0.00000 0.04725 0.04469 0.03263 D40 -0.13300 0.00093 0.00000 -0.01120 -0.01292 -0.14592 D41 2.96429 -0.00590 0.00000 -0.02053 -0.02029 2.94400 D42 1.52800 0.03393 0.00000 0.04094 0.04008 1.56808 D43 -1.65790 0.02710 0.00000 0.03162 0.03271 -1.62519 D44 1.13976 0.02136 0.00000 0.02089 0.02041 1.16016 D45 -0.87562 0.02338 0.00000 0.03094 0.03143 -0.84419 D46 -3.06975 0.00416 0.00000 -0.00126 -0.00115 -3.07090 D47 -2.02420 0.01219 0.00000 0.02026 0.01980 -2.00440 D48 2.24361 0.01421 0.00000 0.03031 0.03082 2.27443 D49 0.04948 -0.00501 0.00000 -0.00189 -0.00176 0.04772 D50 -0.68199 -0.00981 0.00000 -0.00465 -0.00383 -0.68582 D51 1.28680 -0.00679 0.00000 0.00964 0.01030 1.29710 D52 -2.83216 -0.01033 0.00000 -0.00579 -0.00546 -2.83762 D53 2.23589 -0.00320 0.00000 0.04207 0.04327 2.27916 D54 -2.07850 -0.00018 0.00000 0.05636 0.05740 -2.02110 D55 0.08573 -0.00372 0.00000 0.04094 0.04164 0.12736 D56 0.81561 0.02489 0.00000 0.03644 0.03661 0.85221 D57 2.78440 0.02791 0.00000 0.05073 0.05073 2.83513 D58 -1.33456 0.02438 0.00000 0.03530 0.03497 -1.29958 D59 0.30349 0.00354 0.00000 0.00070 -0.00118 0.30231 D60 -2.80144 0.00563 0.00000 0.00876 0.00857 -2.79287 D61 -2.60482 -0.00430 0.00000 -0.04718 -0.04995 -2.65477 D62 0.57343 -0.00221 0.00000 -0.03912 -0.04020 0.53323 D63 -1.23215 -0.03485 0.00000 -0.03749 -0.03849 -1.27064 D64 1.94610 -0.03276 0.00000 -0.02943 -0.02874 1.91736 D65 1.12912 -0.01903 0.00000 -0.02183 -0.02159 1.10753 D66 -3.01050 -0.01001 0.00000 -0.01467 -0.01452 -3.02502 D67 -0.92679 -0.01196 0.00000 -0.01931 -0.01925 -0.94605 D68 -0.83685 -0.01449 0.00000 -0.01445 -0.01442 -0.85127 D69 1.30671 -0.00547 0.00000 -0.00729 -0.00735 1.29936 D70 -2.89276 -0.00742 0.00000 -0.01192 -0.01209 -2.90485 D71 -2.94538 0.00244 0.00000 0.01621 0.01661 -2.92877 D72 -0.80182 0.01146 0.00000 0.02337 0.02368 -0.77814 D73 1.28189 0.00950 0.00000 0.01873 0.01894 1.30083 D74 -0.41139 -0.00243 0.00000 0.00271 0.00276 -0.40863 D75 -2.60801 -0.00504 0.00000 -0.00081 -0.00081 -2.60882 D76 1.58305 -0.00223 0.00000 0.00192 0.00203 1.58508 D77 -2.56329 0.00449 0.00000 0.00852 0.00867 -2.55462 D78 1.52327 0.00189 0.00000 0.00500 0.00510 1.52837 D79 -0.56885 0.00470 0.00000 0.00773 0.00794 -0.56091 D80 1.62709 0.00532 0.00000 0.00971 0.00965 1.63674 D81 -0.56953 0.00272 0.00000 0.00618 0.00608 -0.56345 D82 -2.66165 0.00553 0.00000 0.00891 0.00892 -2.65273 D83 0.31001 0.01204 0.00000 0.01362 0.01418 0.32418 D84 -2.79094 0.01697 0.00000 0.02113 0.01974 -2.77121 D85 -0.37148 -0.01730 0.00000 -0.01168 -0.01103 -0.38251 D86 2.73702 -0.01801 0.00000 -0.01789 -0.01852 2.71850 Item Value Threshold Converged? Maximum Force 0.166621 0.000450 NO RMS Force 0.021002 0.000300 NO Maximum Displacement 0.178381 0.001800 NO RMS Displacement 0.035323 0.001200 NO Predicted change in Energy=-3.656070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589007 -0.901993 1.552881 2 6 0 1.365398 -1.337370 0.247615 3 6 0 -0.658576 -0.485928 -0.142215 4 6 0 1.542927 0.537020 1.730480 5 6 0 -0.731115 0.813057 -0.431934 6 6 0 1.483375 1.330022 0.567306 7 6 0 2.264060 -0.641807 -0.780348 8 6 0 2.560528 0.818141 -0.364047 9 6 0 -1.984909 -1.147956 -0.412783 10 8 0 -2.922385 -0.091464 -0.703750 11 6 0 -2.089081 1.057435 -1.044955 12 8 0 -2.514944 1.968376 -1.748845 13 8 0 -2.297916 -2.336265 -0.458526 14 1 0 1.757698 -1.574052 2.385405 15 1 0 1.357151 -2.412950 0.084675 16 1 0 1.575694 0.966749 2.724485 17 1 0 3.229293 -1.144583 -0.896085 18 1 0 1.711149 -0.684178 -1.725595 19 1 0 2.697808 1.425495 -1.263131 20 1 0 3.476489 0.851246 0.240164 21 1 0 1.518958 2.403818 0.727527 22 1 0 -0.788140 -0.352458 0.944110 23 1 0 -1.062340 0.999915 0.603641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394014 0.000000 3 C 2.845715 2.230111 0.000000 4 C 1.450663 2.396611 3.065947 0.000000 5 C 3.501979 3.079203 1.332876 3.150159 0.000000 6 C 2.442213 2.689070 2.896385 1.409033 2.483888 7 C 2.442817 1.532354 2.995549 2.865995 3.347999 8 C 2.752694 2.539427 3.480293 2.345546 3.292347 9 C 4.086223 3.420024 1.506867 4.458515 2.327646 10 O 5.109012 4.565355 2.365534 5.124401 2.386148 11 C 4.910850 4.397642 2.289815 4.600582 1.509830 12 O 5.998569 5.474566 3.471451 5.533607 2.500213 13 O 4.605548 3.862163 2.492236 5.272533 3.517642 14 H 1.083151 2.186336 3.662139 2.220739 4.453075 15 H 2.119523 1.087884 2.797866 3.383122 3.877481 16 H 2.205680 3.389405 3.914103 1.083414 3.912540 17 H 2.957503 2.195295 4.014682 3.545485 4.442142 18 H 3.287973 2.107074 2.856920 3.669343 3.143235 19 H 3.817926 3.419223 4.021853 3.329391 3.580989 20 H 2.891307 3.040855 4.362684 2.461390 4.261116 21 H 3.408005 3.774968 3.721389 2.119298 2.989599 22 H 2.514641 2.468376 1.102136 2.615994 1.804210 23 H 3.398228 3.388741 1.710864 2.876014 1.103196 6 7 8 9 10 6 C 0.000000 7 C 2.512718 0.000000 8 C 1.513175 1.546819 0.000000 9 C 4.373779 4.294768 4.952668 0.000000 10 O 4.800721 5.216124 5.568224 1.442116 0.000000 11 C 3.928884 4.680521 4.705291 2.296572 1.459721 12 O 4.664612 5.530816 5.385270 3.431840 2.345458 13 O 5.365833 4.877129 5.793418 1.229693 2.342911 14 H 3.437206 3.338784 3.731837 4.692391 5.800356 15 H 3.776070 2.169723 3.476984 3.607914 4.932073 16 H 2.189500 3.917289 3.245152 5.195414 5.753722 17 H 3.363542 1.094465 2.140700 5.236554 6.244133 18 H 3.060438 1.095900 2.198231 3.949610 4.781749 19 H 2.198741 2.166784 1.093653 5.410506 5.848131 20 H 2.075753 2.177300 1.097794 5.852352 6.536457 21 H 1.086266 3.479180 2.188784 5.117860 5.291551 22 H 2.851754 3.517585 3.780893 1.976420 2.708978 23 H 2.567285 3.959244 3.754282 2.549040 2.521934 11 12 13 14 15 11 C 0.000000 12 O 1.227450 0.000000 13 O 3.450321 4.499107 0.000000 14 H 5.787038 6.920715 5.011679 0.000000 15 H 5.019577 6.127882 3.696007 2.481441 0.000000 16 H 5.258087 6.143879 6.003859 2.569780 4.294033 17 H 5.758137 6.588928 5.671120 3.621907 2.464865 18 H 4.235356 4.989635 4.517462 4.206467 2.528052 19 H 4.805972 5.263404 6.305195 4.815901 4.283410 20 H 5.715734 6.411038 6.632658 3.665838 3.894964 21 H 4.239385 4.753356 6.200294 4.316133 4.862170 22 H 2.763445 3.952232 2.860473 3.170318 3.096212 23 H 1.943033 2.929534 3.712809 4.213384 4.215556 16 17 18 19 20 16 H 0.000000 17 H 4.505623 0.000000 18 H 4.748381 1.790201 0.000000 19 H 4.167813 2.650000 2.374466 0.000000 20 H 3.130209 2.309871 3.055840 1.787737 0.000000 21 H 2.460940 4.260576 3.948476 2.511876 2.545571 22 H 3.240023 4.489270 3.672031 4.492756 4.486814 23 H 3.385011 5.026546 3.994215 4.219557 4.555786 21 22 23 21 H 0.000000 22 H 3.600926 0.000000 23 H 2.940984 1.421274 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178108 1.097940 -0.857747 2 6 0 1.575284 1.237863 0.391372 3 6 0 -0.477696 0.482225 -0.041846 4 6 0 2.178293 -0.253445 -1.385176 5 6 0 -0.642320 -0.838669 -0.110361 6 6 0 1.766750 -1.285353 -0.518475 7 6 0 2.118887 0.255860 1.434577 8 6 0 2.517391 -1.088017 0.780485 9 6 0 -1.819735 1.166972 -0.015307 10 8 0 -2.808090 0.149334 -0.274664 11 6 0 -2.123296 -1.109370 0.003738 12 8 0 -2.746899 -2.121161 0.310384 13 8 0 -2.124369 2.333850 0.224981 14 1 0 2.593569 1.927900 -1.416114 15 1 0 1.525355 2.244377 0.801160 16 1 0 2.505577 -0.444368 -2.400173 17 1 0 3.007901 0.640703 1.943896 18 1 0 1.307694 0.123341 2.159422 19 1 0 2.374150 -1.894684 1.504949 20 1 0 3.572381 -1.053587 0.478888 21 1 0 1.841945 -2.292921 -0.917382 22 1 0 -0.275576 0.612723 -1.117402 23 1 0 -0.648128 -0.755697 -1.210417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3081181 0.5780339 0.4726430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 446.5462980766 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.216747557335 A.U. after 24 cycles Convg = 0.5329D-08 -V/T = 1.0015 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.94D-01 Max=6.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.06D-02 Max=9.46D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.21D-02 Max=3.20D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.80D-03 Max=6.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.15D-03 Max=1.22D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.77D-04 Max=3.67D-03 LinEq1: Iter= 6 NonCon= 72 RMS=7.24D-05 Max=9.06D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.32D-05 Max=1.34D-04 LinEq1: Iter= 8 NonCon= 67 RMS=2.25D-06 Max=2.13D-05 LinEq1: Iter= 9 NonCon= 33 RMS=5.00D-07 Max=6.62D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-07 Max=1.22D-06 LinEq1: Iter= 11 NonCon= 2 RMS=2.13D-08 Max=2.48D-07 LinEq1: Iter= 12 NonCon= 0 RMS=3.44D-09 Max=3.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 121.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.012025861 0.061871481 -0.000472686 2 6 0.041256959 0.000658348 -0.014139033 3 6 -0.002114282 -0.112863291 0.044859285 4 6 -0.016294479 -0.044667855 -0.016067552 5 6 -0.032591023 0.084817285 -0.010422966 6 6 0.047567990 -0.014060180 0.022490878 7 6 -0.034221030 0.024392773 0.020343699 8 6 -0.041998550 -0.022940489 -0.018951292 9 6 -0.000438236 -0.029038034 -0.043989400 10 8 0.037031048 -0.001860076 -0.010335796 11 6 0.004012144 0.013491698 -0.048831616 12 8 -0.005765890 -0.027986743 0.024055886 13 8 -0.007877714 0.035903018 0.005266249 14 1 -0.007575842 -0.004450449 0.008819677 15 1 -0.016152303 -0.010829070 -0.005470677 16 1 -0.008054864 0.002998122 0.008201663 17 1 0.010645711 -0.013728286 0.001362914 18 1 -0.003830945 0.003301671 -0.017607617 19 1 -0.000619289 0.010719474 -0.011816445 20 1 0.018499590 0.001069009 0.004637467 21 1 -0.018531345 0.013135818 -0.008574502 22 1 0.031664625 -0.052267741 0.041597816 23 1 0.017413583 0.082333517 0.025044047 ------------------------------------------------------------------- Cartesian Forces: Max 0.112863291 RMS 0.030610500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.130224709 RMS 0.017223745 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11909 -0.01248 -0.00038 0.00158 0.00326 Eigenvalues --- 0.00731 0.00922 0.00973 0.01114 0.01228 Eigenvalues --- 0.01540 0.02036 0.02105 0.02390 0.02870 Eigenvalues --- 0.03230 0.03340 0.03509 0.03665 0.03742 Eigenvalues --- 0.03840 0.04200 0.04575 0.04672 0.05395 Eigenvalues --- 0.06065 0.06797 0.07036 0.07317 0.07971 Eigenvalues --- 0.09163 0.09654 0.09922 0.10147 0.10759 Eigenvalues --- 0.12358 0.14771 0.16013 0.16221 0.22404 Eigenvalues --- 0.26166 0.29093 0.30215 0.30447 0.32342 Eigenvalues --- 0.33318 0.34829 0.35530 0.35932 0.36027 Eigenvalues --- 0.36317 0.37421 0.37660 0.38457 0.39632 Eigenvalues --- 0.40503 0.41694 0.45238 0.50581 0.62696 Eigenvalues --- 0.76376 1.09268 1.104811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 R1 R10 1 0.65737 0.55611 0.17334 -0.14594 -0.14062 A12 D31 R7 D34 D35 1 -0.12587 0.10890 -0.10469 0.10002 -0.09290 RFO step: Lambda0=4.617851249D-03 Lambda=-1.19985192D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.263 Iteration 1 RMS(Cart)= 0.03695445 RMS(Int)= 0.00154196 Iteration 2 RMS(Cart)= 0.00113771 RMS(Int)= 0.00064563 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00064562 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63430 0.01307 0.00000 0.00280 0.00319 2.63750 R2 2.74136 -0.01821 0.00000 -0.00771 -0.00829 2.73307 R3 2.04686 0.00836 0.00000 0.00507 0.00507 2.05193 R4 4.21430 -0.04041 0.00000 -0.06436 -0.06429 4.15001 R5 2.89573 -0.01227 0.00000 -0.01203 -0.01252 2.88321 R6 2.05580 0.01165 0.00000 0.00618 0.00618 2.06198 R7 2.51877 0.13022 0.00000 0.03269 0.03408 2.55285 R8 2.84757 -0.00336 0.00000 -0.00301 -0.00270 2.84487 R9 2.08274 0.03095 0.00000 0.00864 0.00864 2.09137 R10 2.66269 0.00902 0.00000 -0.01089 -0.01187 2.65081 R11 2.04735 0.00847 0.00000 0.00476 0.00476 2.05212 R12 4.69387 -0.02112 0.00000 0.09603 0.09576 4.78963 R13 2.85317 -0.00482 0.00000 -0.00381 -0.00358 2.84959 R14 2.08474 0.03223 0.00000 0.00969 0.00969 2.09443 R15 2.85949 -0.00487 0.00000 -0.00715 -0.00648 2.85301 R16 2.05275 0.01111 0.00000 0.00545 0.00545 2.05820 R17 2.92306 -0.01266 0.00000 -0.01009 -0.00952 2.91354 R18 2.06824 0.01555 0.00000 0.00916 0.00916 2.07740 R19 2.07095 0.01699 0.00000 0.00940 0.00940 2.08035 R20 2.06670 0.01559 0.00000 0.00859 0.00859 2.07530 R21 2.07453 0.01802 0.00000 0.01048 0.01048 2.08501 R22 2.72520 -0.01324 0.00000 -0.01654 -0.01666 2.70855 R23 2.32378 -0.03289 0.00000 -0.00606 -0.00606 2.31773 R24 2.75847 -0.01196 0.00000 -0.00994 -0.01098 2.74749 R25 2.31954 -0.03256 0.00000 -0.00660 -0.00660 2.31294 A1 2.00352 0.00600 0.00000 0.00656 0.00714 2.01066 A2 2.15421 -0.00176 0.00000 -0.00265 -0.00295 2.15126 A3 2.12508 -0.00411 0.00000 -0.00409 -0.00441 2.12067 A4 1.76197 -0.01605 0.00000 -0.01601 -0.01604 1.74593 A5 1.97392 0.00461 0.00000 0.01189 0.01182 1.98574 A6 2.03784 0.01397 0.00000 0.00762 0.00693 2.04477 A7 1.81490 0.00433 0.00000 -0.00436 -0.00437 1.81053 A8 1.92241 -0.00892 0.00000 -0.00753 -0.00739 1.91502 A9 1.93131 -0.00114 0.00000 0.00395 0.00430 1.93561 A10 2.04820 -0.00999 0.00000 0.04026 0.03898 2.08718 A11 2.29492 0.02595 0.00000 -0.04969 -0.04985 2.24508 A12 1.55143 -0.02337 0.00000 -0.00390 -0.00438 1.54704 A13 1.91903 -0.01795 0.00000 -0.00446 -0.00526 1.91377 A14 1.66074 0.02608 0.00000 0.03235 0.03262 1.69337 A15 1.69785 0.01149 0.00000 0.03859 0.03890 1.73675 A16 2.04717 0.00465 0.00000 -0.00221 -0.00285 2.04431 A17 2.09997 -0.00273 0.00000 -0.00056 -0.00024 2.09973 A18 2.13582 -0.00207 0.00000 0.00278 0.00310 2.13892 A19 1.63772 -0.01126 0.00000 -0.05318 -0.05258 1.58514 A20 1.87019 -0.01483 0.00000 -0.00835 -0.00857 1.86162 A21 1.54817 0.02957 0.00000 0.03156 0.03111 1.57927 A22 2.76936 0.02696 0.00000 0.06420 0.06345 2.83281 A23 1.42508 -0.01559 0.00000 -0.01202 -0.01109 1.41398 A24 1.65457 0.01095 0.00000 0.01822 0.01815 1.67272 A25 1.82621 -0.00574 0.00000 -0.01002 -0.00930 1.81691 A26 1.86255 0.00620 0.00000 0.02335 0.02317 1.88571 A27 2.01883 0.00923 0.00000 0.01599 0.01555 2.03438 A28 1.89297 -0.00269 0.00000 -0.02696 -0.02781 1.86516 A29 1.86950 -0.01324 0.00000 -0.01248 -0.01220 1.85730 A30 1.98435 0.00457 0.00000 0.00519 0.00458 1.98893 A31 1.93937 0.00634 0.00000 0.00154 0.00057 1.93994 A32 1.96019 -0.00699 0.00000 -0.00583 -0.00548 1.95472 A33 1.83919 0.00244 0.00000 0.00484 0.00505 1.84424 A34 1.86817 -0.00181 0.00000 0.00155 0.00168 1.86985 A35 1.94478 -0.00053 0.00000 -0.00067 -0.00026 1.94452 A36 1.91344 0.00051 0.00000 -0.00159 -0.00173 1.91172 A37 1.92677 0.00722 0.00000 0.00644 0.00686 1.93363 A38 1.99049 -0.00450 0.00000 -0.00248 -0.00256 1.98794 A39 1.81830 0.00075 0.00000 -0.00175 -0.00193 1.81636 A40 1.90388 0.00390 0.00000 0.00221 0.00196 1.90585 A41 1.91400 -0.00804 0.00000 -0.00329 -0.00328 1.91072 A42 1.90815 0.00002 0.00000 -0.00156 -0.00149 1.90666 A43 1.86142 -0.00260 0.00000 0.00009 0.00057 1.86200 A44 2.28535 0.01979 0.00000 0.01466 0.01442 2.29977 A45 2.13527 -0.01739 0.00000 -0.01498 -0.01515 2.12012 A46 1.82623 0.03541 0.00000 0.00862 0.00852 1.83475 A47 1.86622 -0.00343 0.00000 0.00278 0.00351 1.86973 A48 2.29830 0.02163 0.00000 0.01843 0.01803 2.31634 A49 2.11776 -0.01827 0.00000 -0.02150 -0.02190 2.09586 D1 -1.02083 -0.01637 0.00000 -0.00609 -0.00558 -1.02641 D2 0.90771 -0.01818 0.00000 -0.01519 -0.01488 0.89283 D3 -3.10426 -0.00145 0.00000 0.01032 0.01103 -3.09323 D4 2.09190 -0.01154 0.00000 -0.01351 -0.01336 2.07853 D5 -2.26275 -0.01335 0.00000 -0.02261 -0.02266 -2.28541 D6 0.00847 0.00339 0.00000 0.00289 0.00324 0.01171 D7 -0.16146 -0.00177 0.00000 -0.01190 -0.01196 -0.17343 D8 3.00261 0.00524 0.00000 -0.01235 -0.01254 2.99007 D9 3.00846 -0.00656 0.00000 -0.00463 -0.00435 3.00411 D10 -0.11066 0.00045 0.00000 -0.00509 -0.00492 -0.11558 D11 1.36355 0.00097 0.00000 0.04270 0.04379 1.40735 D12 -2.02195 -0.01360 0.00000 -0.03529 -0.03355 -2.05550 D13 -0.29850 -0.01603 0.00000 0.00716 0.00756 -0.29094 D14 -0.68522 0.00056 0.00000 0.03738 0.03847 -0.64675 D15 2.21247 -0.01401 0.00000 -0.04061 -0.03887 2.17359 D16 -2.34727 -0.01644 0.00000 0.00184 0.00224 -2.34503 D17 -2.75507 0.00380 0.00000 0.03881 0.03939 -2.71568 D18 0.14262 -0.01076 0.00000 -0.03918 -0.03796 0.10466 D19 1.86606 -0.01319 0.00000 0.00327 0.00316 1.86922 D20 -0.57762 0.01929 0.00000 0.02076 0.02100 -0.55661 D21 1.51447 0.01661 0.00000 0.01983 0.01983 1.53430 D22 -2.68638 0.01494 0.00000 0.01775 0.01789 -2.66850 D23 1.31796 0.00485 0.00000 0.00468 0.00477 1.32273 D24 -2.87313 0.00217 0.00000 0.00376 0.00359 -2.86954 D25 -0.79080 0.00050 0.00000 0.00167 0.00165 -0.78915 D26 -2.90149 -0.00374 0.00000 -0.00469 -0.00429 -2.90578 D27 -0.80940 -0.00641 0.00000 -0.00562 -0.00546 -0.81486 D28 1.27293 -0.00809 0.00000 -0.00770 -0.00740 1.26553 D29 -0.35573 -0.00015 0.00000 -0.03425 -0.03586 -0.39159 D30 2.85279 -0.00752 0.00000 -0.05496 -0.05504 2.79775 D31 -1.77891 0.01301 0.00000 -0.02619 -0.02676 -1.80567 D32 2.97952 0.00555 0.00000 0.03550 0.03548 3.01500 D33 -0.09515 -0.00182 0.00000 0.01480 0.01630 -0.07885 D34 1.55634 0.01871 0.00000 0.04357 0.04458 1.60092 D35 1.23983 -0.01405 0.00000 -0.01771 -0.01819 1.22164 D36 -1.83484 -0.02142 0.00000 -0.03841 -0.03736 -1.87220 D37 -0.18335 -0.00089 0.00000 -0.00964 -0.00909 -0.19244 D38 -3.05729 0.01329 0.00000 0.05253 0.04889 -3.00840 D39 0.03263 0.00790 0.00000 0.04692 0.04477 0.07739 D40 -0.14592 -0.00012 0.00000 -0.01565 -0.01675 -0.16267 D41 2.94400 -0.00550 0.00000 -0.02127 -0.02088 2.92312 D42 1.56808 0.02920 0.00000 0.03332 0.03268 1.60076 D43 -1.62519 0.02382 0.00000 0.02770 0.02855 -1.59663 D44 1.16016 0.01793 0.00000 0.00709 0.00650 1.16666 D45 -0.84419 0.02091 0.00000 0.03206 0.03241 -0.81178 D46 -3.07090 0.00269 0.00000 -0.00642 -0.00656 -3.07746 D47 -2.00440 0.01076 0.00000 0.00751 0.00704 -1.99736 D48 2.27443 0.01374 0.00000 0.03248 0.03295 2.30738 D49 0.04772 -0.00448 0.00000 -0.00600 -0.00602 0.04170 D50 -0.68582 -0.00779 0.00000 0.01124 0.01138 -0.67444 D51 1.29710 -0.00463 0.00000 0.02143 0.02157 1.31867 D52 -2.83762 -0.00864 0.00000 0.00442 0.00445 -2.83317 D53 2.27916 -0.00131 0.00000 0.03657 0.03696 2.31612 D54 -2.02110 0.00185 0.00000 0.04676 0.04715 -1.97396 D55 0.12736 -0.00216 0.00000 0.02975 0.03003 0.15739 D56 0.85221 0.02273 0.00000 0.05028 0.05046 0.90267 D57 2.83513 0.02588 0.00000 0.06047 0.06065 2.89578 D58 -1.29958 0.02188 0.00000 0.04347 0.04352 -1.25606 D59 0.30231 0.00216 0.00000 -0.00918 -0.01049 0.29182 D60 -2.79287 0.00476 0.00000 -0.00105 -0.00117 -2.79404 D61 -2.65477 -0.00533 0.00000 -0.03548 -0.03730 -2.69208 D62 0.53323 -0.00273 0.00000 -0.02735 -0.02799 0.50525 D63 -1.27064 -0.03101 0.00000 -0.04724 -0.04785 -1.31849 D64 1.91736 -0.02841 0.00000 -0.03911 -0.03853 1.87883 D65 1.10753 -0.01685 0.00000 -0.02239 -0.02237 1.08516 D66 -3.02502 -0.00942 0.00000 -0.01630 -0.01632 -3.04134 D67 -0.94605 -0.01132 0.00000 -0.02067 -0.02075 -0.96680 D68 -0.85127 -0.01200 0.00000 -0.00973 -0.00962 -0.86089 D69 1.29936 -0.00457 0.00000 -0.00364 -0.00357 1.29579 D70 -2.90485 -0.00648 0.00000 -0.00801 -0.00800 -2.91286 D71 -2.92877 0.00366 0.00000 0.02126 0.02151 -2.90726 D72 -0.77814 0.01109 0.00000 0.02735 0.02756 -0.75058 D73 1.30083 0.00919 0.00000 0.02298 0.02313 1.32396 D74 -0.40863 -0.00199 0.00000 0.00403 0.00410 -0.40452 D75 -2.60882 -0.00407 0.00000 0.00112 0.00113 -2.60769 D76 1.58508 -0.00163 0.00000 0.00365 0.00374 1.58882 D77 -2.55462 0.00395 0.00000 0.00927 0.00941 -2.54521 D78 1.52837 0.00187 0.00000 0.00636 0.00644 1.53481 D79 -0.56091 0.00431 0.00000 0.00889 0.00905 -0.55186 D80 1.63674 0.00477 0.00000 0.01062 0.01062 1.64736 D81 -0.56345 0.00269 0.00000 0.00771 0.00765 -0.55581 D82 -2.65273 0.00513 0.00000 0.01025 0.01025 -2.64249 D83 0.32418 0.01045 0.00000 0.01142 0.01176 0.33594 D84 -2.77121 0.01395 0.00000 0.01541 0.01436 -2.75685 D85 -0.38251 -0.01398 0.00000 -0.00457 -0.00395 -0.38646 D86 2.71850 -0.01501 0.00000 -0.01048 -0.01068 2.70782 Item Value Threshold Converged? Maximum Force 0.130225 0.000450 NO RMS Force 0.017224 0.000300 NO Maximum Displacement 0.179195 0.001800 NO RMS Displacement 0.037406 0.001200 NO Predicted change in Energy=-3.030197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572138 -0.904068 1.551711 2 6 0 1.346454 -1.326834 0.240863 3 6 0 -0.637985 -0.452785 -0.106784 4 6 0 1.548661 0.528434 1.749470 5 6 0 -0.743414 0.853817 -0.433341 6 6 0 1.520745 1.332449 0.600346 7 6 0 2.232920 -0.634424 -0.789959 8 6 0 2.560622 0.809878 -0.361378 9 6 0 -1.935332 -1.155590 -0.405614 10 8 0 -2.891128 -0.136594 -0.725700 11 6 0 -2.098278 1.032221 -1.070827 12 8 0 -2.564202 1.895235 -1.803080 13 8 0 -2.226369 -2.345878 -0.458402 14 1 0 1.721075 -1.589000 2.380999 15 1 0 1.311010 -2.402932 0.063756 16 1 0 1.573456 0.943606 2.752601 17 1 0 3.190456 -1.156799 -0.926842 18 1 0 1.664483 -0.654799 -1.732503 19 1 0 2.690581 1.431693 -1.257202 20 1 0 3.495425 0.816575 0.224673 21 1 0 1.565653 2.409176 0.758110 22 1 0 -0.745587 -0.327853 0.987571 23 1 0 -1.071255 1.094742 0.597608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395703 0.000000 3 C 2.799804 2.196091 0.000000 4 C 1.446278 2.399750 3.031482 0.000000 5 C 3.520280 3.094727 1.350912 3.181846 0.000000 6 C 2.430996 2.689124 2.889153 1.402749 2.534564 7 C 2.448011 1.525729 2.956656 2.875613 3.346729 8 C 2.752203 2.530304 3.448220 2.357744 3.305112 9 C 4.024517 3.349235 1.505439 4.429281 2.336484 10 O 5.069158 4.506442 2.357900 5.126447 2.383079 11 C 4.909061 4.376283 2.295012 4.637676 1.507937 12 O 6.016646 5.463759 3.478640 5.603963 2.505196 13 O 4.532993 3.780541 2.496077 5.233280 3.526731 14 H 1.085833 2.188436 3.611815 2.216321 4.467837 15 H 2.128096 1.091151 2.762379 3.389840 3.882548 16 H 2.203641 3.393413 3.875107 1.085934 3.940327 17 H 2.970867 2.189245 3.978076 3.563447 4.445385 18 H 3.294954 2.108779 2.825798 3.679347 3.124373 19 H 3.820561 3.414725 3.994255 3.340649 3.578409 20 H 2.901840 3.035217 4.336614 2.489563 4.289770 21 H 3.406968 3.778010 3.714146 2.126094 3.028281 22 H 2.454002 2.435604 1.106706 2.564622 1.848064 23 H 3.448634 3.440437 1.754631 2.917439 1.108323 6 7 8 9 10 6 C 0.000000 7 C 2.511719 0.000000 8 C 1.509748 1.541778 0.000000 9 C 4.375702 4.218253 4.906998 0.000000 10 O 4.835402 5.148576 5.545280 1.433302 0.000000 11 C 3.997535 4.649287 4.717850 2.292505 1.453910 12 O 4.772838 5.517062 5.433261 3.414078 2.322920 13 O 5.356482 4.787929 5.734413 1.226488 2.322561 14 H 3.427203 3.350847 3.738996 4.617615 5.747476 15 H 3.779549 2.169416 3.473387 3.509260 4.839163 16 H 2.187733 3.933803 3.269441 5.166482 5.761763 17 H 3.364015 1.099313 2.141089 5.152221 6.169842 18 H 3.067899 1.100874 2.197346 3.869121 4.694229 19 H 2.197465 2.167167 1.098200 5.368269 5.822156 20 H 2.075239 2.174580 1.103340 5.812041 6.526853 21 H 1.089150 3.479263 2.191112 5.130177 5.342802 22 H 2.835984 3.482112 3.747681 2.010375 2.752313 23 H 2.602879 3.979061 3.767139 2.610953 2.565009 11 12 13 14 15 11 C 0.000000 12 O 1.223958 0.000000 13 O 3.435553 4.461988 0.000000 14 H 5.776968 6.928926 4.921115 0.000000 15 H 4.970996 6.080838 3.576165 2.490031 0.000000 16 H 5.301706 6.227362 5.964051 2.563975 4.300940 17 H 5.725666 6.572579 5.565549 3.645229 2.463016 18 H 4.176389 4.938566 4.429651 4.218629 2.531296 19 H 4.809105 5.303358 6.251762 4.827115 4.283982 20 H 5.745811 6.480307 6.573175 3.685763 3.893943 21 H 4.320348 4.886669 6.202408 4.317793 4.868609 22 H 2.813642 4.004650 2.890671 3.101056 3.064144 23 H 1.960194 2.938194 3.779856 4.263808 4.265432 16 17 18 19 20 16 H 0.000000 17 H 4.534831 0.000000 18 H 4.762283 1.797133 0.000000 19 H 4.191028 2.656936 2.373234 0.000000 20 H 3.178132 2.305038 3.057422 1.795021 0.000000 21 H 2.475065 4.265587 3.949793 2.506475 2.558311 22 H 3.179606 4.454724 3.648854 4.465676 4.458465 23 H 3.414869 5.055251 3.996820 4.207763 4.590319 21 22 23 21 H 0.000000 22 H 3.589681 0.000000 23 H 2.950726 1.510599 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167581 1.098306 -0.837065 2 6 0 1.546558 1.219523 0.406969 3 6 0 -0.450787 0.451105 -0.085944 4 6 0 2.201398 -0.241539 -1.380565 5 6 0 -0.657628 -0.882782 -0.140033 6 6 0 1.813999 -1.287081 -0.529407 7 6 0 2.065337 0.236166 1.451825 8 6 0 2.504701 -1.089404 0.798446 9 6 0 -1.774004 1.166637 -0.027143 10 8 0 -2.785821 0.181399 -0.271862 11 6 0 -2.144305 -1.095651 -0.004556 12 8 0 -2.818354 -2.065594 0.316290 13 8 0 -2.062478 2.331024 0.228316 14 1 0 2.569940 1.943917 -1.386685 15 1 0 1.461823 2.223614 0.825577 16 1 0 2.535733 -0.411194 -2.399727 17 1 0 2.934628 0.633198 1.995136 18 1 0 1.231754 0.081233 2.154007 19 1 0 2.346893 -1.911877 1.508854 20 1 0 3.575482 -1.034092 0.538204 21 1 0 1.901702 -2.297067 -0.927507 22 1 0 -0.212756 0.594668 -1.157172 23 1 0 -0.649071 -0.848705 -1.247799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3177593 0.5793374 0.4759191 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.0449411140 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.186509227172 A.U. after 17 cycles Convg = 0.4908D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.96D-01 Max=7.16D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=6.16D-02 Max=9.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.25D-02 Max=3.12D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.74D-03 Max=6.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-03 Max=1.35D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.78D-04 Max=3.75D-03 LinEq1: Iter= 6 NonCon= 72 RMS=7.32D-05 Max=8.86D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.30D-05 Max=1.26D-04 LinEq1: Iter= 8 NonCon= 67 RMS=2.30D-06 Max=2.34D-05 LinEq1: Iter= 9 NonCon= 35 RMS=5.34D-07 Max=6.22D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.05D-07 Max=1.01D-06 LinEq1: Iter= 11 NonCon= 2 RMS=1.94D-08 Max=2.11D-07 LinEq1: Iter= 12 NonCon= 0 RMS=3.17D-09 Max=3.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 121.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.008824146 0.052751623 -0.000305921 2 6 0.037476192 -0.001633714 -0.011522165 3 6 -0.004377465 -0.085177434 0.045506306 4 6 -0.014610021 -0.038641986 -0.014819989 5 6 -0.036515011 0.055682318 -0.000321209 6 6 0.047118575 -0.010411802 0.021234753 7 6 -0.030080862 0.021777944 0.016646626 8 6 -0.037656677 -0.018041788 -0.017207263 9 6 0.003669275 -0.022506986 -0.039693375 10 8 0.030346406 -0.001178947 -0.009705364 11 6 0.007589232 0.007867532 -0.044548041 12 8 -0.005299424 -0.020264654 0.020255682 13 8 -0.008126689 0.027289616 0.005226508 14 1 -0.007680186 -0.003691565 0.007252034 15 1 -0.015178021 -0.008233784 -0.004262801 16 1 -0.008087603 0.002528066 0.006589096 17 1 0.007993081 -0.012089590 0.000806736 18 1 -0.002405052 0.003350739 -0.014607004 19 1 -0.000804778 0.009112287 -0.009157739 20 1 0.015511341 0.000928539 0.002679170 21 1 -0.017795687 0.010914669 -0.007979504 22 1 0.028709102 -0.044196947 0.032224148 23 1 0.019028419 0.073865864 0.015709315 ------------------------------------------------------------------- Cartesian Forces: Max 0.085177434 RMS 0.025616772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101188499 RMS 0.014123104 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11029 -0.01197 0.00039 0.00162 0.00363 Eigenvalues --- 0.00743 0.00903 0.01031 0.01146 0.01346 Eigenvalues --- 0.01572 0.02016 0.02166 0.02468 0.02852 Eigenvalues --- 0.03194 0.03301 0.03520 0.03685 0.03726 Eigenvalues --- 0.03828 0.04164 0.04441 0.04568 0.05358 Eigenvalues --- 0.06121 0.06888 0.07106 0.07370 0.07966 Eigenvalues --- 0.09246 0.09973 0.10114 0.10276 0.10786 Eigenvalues --- 0.12437 0.14995 0.15964 0.16743 0.24232 Eigenvalues --- 0.26576 0.29785 0.30438 0.31030 0.32148 Eigenvalues --- 0.33795 0.34534 0.35102 0.35259 0.35877 Eigenvalues --- 0.36092 0.37093 0.37289 0.38029 0.39592 Eigenvalues --- 0.40054 0.41413 0.45732 0.50844 0.63098 Eigenvalues --- 0.72160 1.11431 1.127041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 R1 A12 1 0.67360 0.52915 0.16282 -0.14450 -0.13704 R10 D31 R7 D34 D36 1 -0.12888 0.11049 -0.10767 0.09914 -0.09755 RFO step: Lambda0=2.555409312D-03 Lambda=-9.90917232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.03887171 RMS(Int)= 0.00109335 Iteration 2 RMS(Cart)= 0.00092139 RMS(Int)= 0.00047701 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00047701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63750 0.01073 0.00000 -0.00400 -0.00442 2.63308 R2 2.73307 -0.01523 0.00000 -0.00893 -0.00930 2.72377 R3 2.05193 0.00681 0.00000 0.00468 0.00468 2.05661 R4 4.15001 -0.03551 0.00000 0.06135 0.06184 4.21185 R5 2.88321 -0.01029 0.00000 -0.01423 -0.01371 2.86950 R6 2.06198 0.00931 0.00000 0.00438 0.00438 2.06636 R7 2.55285 0.10119 0.00000 0.02648 0.02638 2.57924 R8 2.84487 -0.00314 0.00000 -0.00660 -0.00667 2.83820 R9 2.09137 0.02408 0.00000 0.00730 0.00730 2.09867 R10 2.65081 0.00758 0.00000 -0.00295 -0.00279 2.64802 R11 2.05212 0.00687 0.00000 0.00467 0.00467 2.05679 R12 4.78963 -0.01703 0.00000 -0.11612 -0.11617 4.67347 R13 2.84959 -0.00414 0.00000 -0.00382 -0.00391 2.84568 R14 2.09443 0.02504 0.00000 0.00755 0.00755 2.10198 R15 2.85301 -0.00428 0.00000 -0.00497 -0.00546 2.84755 R16 2.05820 0.00890 0.00000 0.00473 0.00473 2.06293 R17 2.91354 -0.01071 0.00000 -0.01009 -0.01025 2.90329 R18 2.07740 0.01261 0.00000 0.00933 0.00933 2.08673 R19 2.08035 0.01369 0.00000 0.00906 0.00906 2.08941 R20 2.07530 0.01253 0.00000 0.00807 0.00807 2.08337 R21 2.08501 0.01457 0.00000 0.00982 0.00982 2.09483 R22 2.70855 -0.01104 0.00000 -0.00582 -0.00578 2.70276 R23 2.31773 -0.02478 0.00000 -0.00632 -0.00632 2.31141 R24 2.74749 -0.00998 0.00000 -0.01606 -0.01578 2.73171 R25 2.31294 -0.02439 0.00000 -0.00500 -0.00500 2.30794 A1 2.01066 0.00488 0.00000 0.00851 0.00793 2.01860 A2 2.15126 -0.00161 0.00000 -0.00313 -0.00285 2.14841 A3 2.12067 -0.00316 0.00000 -0.00553 -0.00525 2.11542 A4 1.74593 -0.01419 0.00000 -0.03026 -0.02941 1.71651 A5 1.98574 0.00467 0.00000 0.01840 0.01785 2.00359 A6 2.04477 0.01146 0.00000 0.02020 0.01960 2.06437 A7 1.81053 0.00265 0.00000 -0.01460 -0.01498 1.79555 A8 1.91502 -0.00736 0.00000 -0.01012 -0.01004 1.90498 A9 1.93561 -0.00064 0.00000 0.00572 0.00514 1.94074 A10 2.08718 -0.00807 0.00000 -0.04533 -0.04510 2.04207 A11 2.24508 0.01928 0.00000 0.05234 0.05197 2.29704 A12 1.54704 -0.02037 0.00000 -0.05405 -0.05290 1.49414 A13 1.91377 -0.01380 0.00000 -0.00433 -0.00429 1.90949 A14 1.69337 0.02301 0.00000 0.03444 0.03306 1.72642 A15 1.73675 0.01028 0.00000 0.01665 0.01753 1.75428 A16 2.04431 0.00327 0.00000 0.00390 0.00402 2.04834 A17 2.09973 -0.00185 0.00000 -0.00237 -0.00242 2.09731 A18 2.13892 -0.00152 0.00000 -0.00150 -0.00156 2.13736 A19 1.58514 -0.00829 0.00000 0.04696 0.04686 1.63200 A20 1.86162 -0.01204 0.00000 -0.00468 -0.00464 1.85698 A21 1.57927 0.02543 0.00000 0.03939 0.04055 1.61982 A22 2.83281 0.02085 0.00000 -0.04048 -0.04053 2.79228 A23 1.41398 -0.01365 0.00000 -0.04144 -0.04197 1.37201 A24 1.67272 0.01081 0.00000 0.03609 0.03664 1.70937 A25 1.81691 -0.00538 0.00000 -0.01804 -0.01845 1.79846 A26 1.88571 0.00620 0.00000 0.01574 0.01562 1.90133 A27 2.03438 0.00819 0.00000 0.01323 0.01275 2.04713 A28 1.86516 -0.00368 0.00000 0.00123 0.00179 1.86695 A29 1.85730 -0.01117 0.00000 -0.01850 -0.01845 1.83885 A30 1.98893 0.00331 0.00000 0.00218 0.00206 1.99099 A31 1.93994 0.00497 0.00000 0.00515 0.00537 1.94530 A32 1.95472 -0.00603 0.00000 -0.01021 -0.01019 1.94452 A33 1.84424 0.00252 0.00000 0.00757 0.00742 1.85167 A34 1.86985 -0.00098 0.00000 0.00225 0.00215 1.87200 A35 1.94452 -0.00073 0.00000 -0.00182 -0.00188 1.94264 A36 1.91172 0.00016 0.00000 -0.00328 -0.00323 1.90849 A37 1.93363 0.00584 0.00000 0.00661 0.00592 1.93955 A38 1.98794 -0.00384 0.00000 -0.00483 -0.00456 1.98337 A39 1.81636 0.00077 0.00000 0.00168 0.00180 1.81816 A40 1.90585 0.00331 0.00000 0.00331 0.00369 1.90953 A41 1.91072 -0.00640 0.00000 -0.00480 -0.00480 1.90592 A42 1.90666 -0.00022 0.00000 -0.00243 -0.00253 1.90412 A43 1.86200 -0.00221 0.00000 -0.00298 -0.00302 1.85898 A44 2.29977 0.01658 0.00000 0.01980 0.01982 2.31959 A45 2.12012 -0.01453 0.00000 -0.01671 -0.01671 2.10341 A46 1.83475 0.02763 0.00000 0.00995 0.01002 1.84477 A47 1.86973 -0.00227 0.00000 -0.00142 -0.00168 1.86805 A48 2.31634 0.01782 0.00000 0.01549 0.01562 2.33195 A49 2.09586 -0.01564 0.00000 -0.01446 -0.01432 2.08153 D1 -1.02641 -0.01300 0.00000 -0.01131 -0.01115 -1.03756 D2 0.89283 -0.01589 0.00000 -0.03778 -0.03816 0.85467 D3 -3.09323 0.00014 0.00000 0.01193 0.01206 -3.08117 D4 2.07853 -0.00991 0.00000 -0.01616 -0.01601 2.06253 D5 -2.28541 -0.01280 0.00000 -0.04262 -0.04301 -2.32842 D6 0.01171 0.00322 0.00000 0.00708 0.00720 0.01891 D7 -0.17343 -0.00186 0.00000 0.00615 0.00621 -0.16722 D8 2.99007 0.00346 0.00000 0.00431 0.00413 2.99420 D9 3.00411 -0.00492 0.00000 0.01085 0.01091 3.01503 D10 -0.11558 0.00040 0.00000 0.00901 0.00884 -0.10674 D11 1.40735 0.00157 0.00000 -0.03147 -0.03099 1.37635 D12 -2.05550 -0.01221 0.00000 -0.02272 -0.02296 -2.07846 D13 -0.29094 -0.01292 0.00000 -0.03812 -0.03925 -0.33020 D14 -0.64675 0.00089 0.00000 -0.03539 -0.03516 -0.68191 D15 2.17359 -0.01290 0.00000 -0.02664 -0.02713 2.14647 D16 -2.34503 -0.01360 0.00000 -0.04204 -0.04342 -2.38846 D17 -2.71568 0.00369 0.00000 -0.02935 -0.02857 -2.74425 D18 0.10466 -0.01010 0.00000 -0.02060 -0.02054 0.08412 D19 1.86922 -0.01081 0.00000 -0.03600 -0.03683 1.83239 D20 -0.55661 0.01694 0.00000 0.03638 0.03634 -0.52027 D21 1.53430 0.01502 0.00000 0.03586 0.03583 1.57013 D22 -2.66850 0.01348 0.00000 0.03100 0.03091 -2.63758 D23 1.32273 0.00373 0.00000 0.00061 0.00087 1.32360 D24 -2.86954 0.00181 0.00000 0.00010 0.00036 -2.86918 D25 -0.78915 0.00027 0.00000 -0.00476 -0.00456 -0.79371 D26 -2.90578 -0.00372 0.00000 -0.01670 -0.01677 -2.92255 D27 -0.81486 -0.00563 0.00000 -0.01721 -0.01728 -0.83214 D28 1.26553 -0.00717 0.00000 -0.02207 -0.02220 1.24333 D29 -0.39159 -0.00114 0.00000 0.02557 0.02578 -0.36582 D30 2.79775 -0.00626 0.00000 0.01680 0.01510 2.81285 D31 -1.80567 0.01222 0.00000 0.06621 0.06540 -1.74027 D32 3.01500 0.00458 0.00000 0.00667 0.00752 3.02252 D33 -0.07885 -0.00053 0.00000 -0.00210 -0.00315 -0.08199 D34 1.60092 0.01794 0.00000 0.04730 0.04715 1.64807 D35 1.22164 -0.01275 0.00000 -0.02402 -0.02371 1.19793 D36 -1.87220 -0.01786 0.00000 -0.03279 -0.03438 -1.90659 D37 -0.19244 0.00062 0.00000 0.01662 0.01591 -0.17653 D38 -3.00840 0.01168 0.00000 -0.00201 -0.00102 -3.00942 D39 0.07739 0.00751 0.00000 -0.00022 0.00028 0.07767 D40 -0.16267 -0.00085 0.00000 -0.00137 -0.00051 -0.16317 D41 2.92312 -0.00501 0.00000 0.00042 0.00079 2.92392 D42 1.60076 0.02496 0.00000 0.04168 0.04152 1.64228 D43 -1.59663 0.02080 0.00000 0.04347 0.04282 -1.55381 D44 1.16666 0.01449 0.00000 0.02586 0.02576 1.19242 D45 -0.81178 0.01857 0.00000 0.02630 0.02602 -0.78576 D46 -3.07746 0.00133 0.00000 -0.00238 -0.00304 -3.08050 D47 -1.99736 0.00905 0.00000 0.02774 0.02788 -1.96949 D48 2.30738 0.01313 0.00000 0.02818 0.02813 2.33551 D49 0.04170 -0.00411 0.00000 -0.00050 -0.00092 0.04078 D50 -0.67444 -0.00602 0.00000 -0.02138 -0.02175 -0.69619 D51 1.31867 -0.00296 0.00000 -0.01123 -0.01172 1.30695 D52 -2.83317 -0.00711 0.00000 -0.01805 -0.01825 -2.85142 D53 2.31612 -0.00023 0.00000 0.02566 0.02520 2.34132 D54 -1.97396 0.00283 0.00000 0.03581 0.03523 -1.93873 D55 0.15739 -0.00132 0.00000 0.02899 0.02869 0.18608 D56 0.90267 0.02086 0.00000 0.01053 0.00968 0.91235 D57 2.89578 0.02392 0.00000 0.02068 0.01972 2.91550 D58 -1.25606 0.01977 0.00000 0.01386 0.01318 -1.24288 D59 0.29182 0.00110 0.00000 0.00567 0.00651 0.29833 D60 -2.79404 0.00385 0.00000 0.01476 0.01523 -2.77881 D61 -2.69208 -0.00550 0.00000 -0.04381 -0.04287 -2.73495 D62 0.50525 -0.00275 0.00000 -0.03472 -0.03415 0.47110 D63 -1.31849 -0.02751 0.00000 -0.04611 -0.04672 -1.36522 D64 1.87883 -0.02476 0.00000 -0.03703 -0.03799 1.84084 D65 1.08516 -0.01492 0.00000 -0.02439 -0.02472 1.06045 D66 -3.04134 -0.00884 0.00000 -0.01844 -0.01861 -3.05995 D67 -0.96680 -0.01064 0.00000 -0.02287 -0.02295 -0.98975 D68 -0.86089 -0.00984 0.00000 -0.01145 -0.01149 -0.87238 D69 1.29579 -0.00376 0.00000 -0.00550 -0.00538 1.29041 D70 -2.91286 -0.00557 0.00000 -0.00994 -0.00972 -2.92258 D71 -2.90726 0.00446 0.00000 0.00932 0.00890 -2.89835 D72 -0.75058 0.01054 0.00000 0.01527 0.01501 -0.73557 D73 1.32396 0.00873 0.00000 0.01083 0.01067 1.33463 D74 -0.40452 -0.00162 0.00000 -0.00590 -0.00566 -0.41018 D75 -2.60769 -0.00323 0.00000 -0.00680 -0.00672 -2.61441 D76 1.58882 -0.00112 0.00000 -0.00295 -0.00297 1.58585 D77 -2.54521 0.00342 0.00000 0.00207 0.00223 -2.54297 D78 1.53481 0.00181 0.00000 0.00118 0.00117 1.53599 D79 -0.55186 0.00392 0.00000 0.00503 0.00493 -0.54694 D80 1.64736 0.00427 0.00000 0.00572 0.00591 1.65327 D81 -0.55581 0.00266 0.00000 0.00482 0.00485 -0.55095 D82 -2.64249 0.00477 0.00000 0.00867 0.00861 -2.63388 D83 0.33594 0.00892 0.00000 0.00780 0.00758 0.34352 D84 -2.75685 0.01140 0.00000 0.00486 0.00512 -2.75173 D85 -0.38646 -0.01095 0.00000 -0.00970 -0.01008 -0.39655 D86 2.70782 -0.01208 0.00000 -0.01634 -0.01626 2.69156 Item Value Threshold Converged? Maximum Force 0.101188 0.000450 NO RMS Force 0.014123 0.000300 NO Maximum Displacement 0.191201 0.001800 NO RMS Displacement 0.038717 0.001200 NO Predicted change in Energy=-2.682184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569015 -0.892622 1.560266 2 6 0 1.388225 -1.344564 0.254691 3 6 0 -0.641620 -0.496471 -0.103190 4 6 0 1.516735 0.536681 1.738782 5 6 0 -0.713798 0.833452 -0.401479 6 6 0 1.499641 1.329778 0.583675 7 6 0 2.238317 -0.638869 -0.786995 8 6 0 2.535983 0.812427 -0.380151 9 6 0 -1.953864 -1.152113 -0.425509 10 8 0 -2.873242 -0.097404 -0.722026 11 6 0 -2.058616 1.052954 -1.042507 12 8 0 -2.513990 1.923509 -1.768020 13 8 0 -2.300596 -2.321683 -0.514748 14 1 0 1.702240 -1.562211 2.407805 15 1 0 1.362247 -2.423494 0.078884 16 1 0 1.510803 0.962948 2.740224 17 1 0 3.209397 -1.145950 -0.925720 18 1 0 1.664480 -0.681779 -1.731118 19 1 0 2.645653 1.431607 -1.285704 20 1 0 3.482155 0.842621 0.196653 21 1 0 1.519294 2.412744 0.719729 22 1 0 -0.715074 -0.429033 1.002893 23 1 0 -0.993254 1.107739 0.639639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.794805 2.228815 0.000000 4 C 1.441357 2.399609 3.019729 0.000000 5 C 3.469728 3.097227 1.364874 3.105490 0.000000 6 C 2.428499 2.696804 2.896890 1.401274 2.473092 7 C 2.453974 1.518476 2.963428 2.877872 3.321345 8 C 2.758158 2.524476 3.447765 2.367442 3.249919 9 C 4.052322 3.416031 1.501911 4.425069 2.341112 10 O 5.057161 4.546370 2.349967 5.072429 2.373276 11 C 4.870257 4.394489 2.300198 4.559084 1.505866 12 O 5.973191 5.477129 3.483350 5.519755 2.509252 13 O 4.617552 3.892839 2.500595 5.274529 3.533501 14 H 1.088311 2.186750 3.596468 2.210736 4.412315 15 H 2.140283 1.093468 2.786046 3.397317 3.892095 16 H 2.199735 3.393746 3.853289 1.088405 3.851742 17 H 2.989173 2.179331 3.991080 3.577140 4.425418 18 H 3.299511 2.111643 2.828884 3.680581 3.117702 19 H 3.828934 3.414830 3.990237 3.350055 3.524990 20 H 2.920721 3.028479 4.346101 2.516871 4.238380 21 H 3.410927 3.788245 3.716218 2.134969 2.956006 22 H 2.396382 2.412856 1.110570 2.540690 1.888420 23 H 3.378494 3.439974 1.802479 2.798976 1.112321 6 7 8 9 10 6 C 0.000000 7 C 2.509971 0.000000 8 C 1.506857 1.536355 0.000000 9 C 4.370918 4.238923 4.901040 0.000000 10 O 4.781611 5.140568 5.495851 1.430241 0.000000 11 C 3.922027 4.625061 4.648324 2.292156 1.445561 12 O 4.689586 5.487496 5.353776 3.402282 2.303747 13 O 5.383447 4.848475 5.764829 1.223144 2.306145 14 H 3.425215 3.368484 3.755893 4.643592 5.733807 15 H 3.789557 2.168440 3.472687 3.587117 4.898113 16 H 2.187554 3.941620 3.287916 5.147743 5.686068 17 H 3.366122 1.104252 2.141582 5.187438 6.175714 18 H 3.071124 1.105667 2.194830 3.875337 4.685155 19 H 2.195061 2.168296 1.102469 5.345194 5.754460 20 H 2.077852 2.170140 1.108537 5.823774 6.489890 21 H 1.091655 3.478441 2.191896 5.107112 5.260595 22 H 2.859042 3.459805 3.744784 2.024296 2.782627 23 H 2.503389 3.940682 3.685471 2.676610 2.615503 11 12 13 14 15 11 C 0.000000 12 O 1.221310 0.000000 13 O 3.424216 4.431464 0.000000 14 H 5.734788 6.882177 5.014061 0.000000 15 H 5.004549 6.110049 3.712032 2.506247 0.000000 16 H 5.201722 6.119305 5.992529 2.554130 4.309616 17 H 5.709710 6.548909 5.649006 3.682008 2.460348 18 H 4.164724 4.924276 4.459895 4.231698 2.530024 19 H 4.725746 5.205431 6.256751 4.847163 4.286145 20 H 5.681540 6.401719 6.630166 3.720283 3.895559 21 H 4.213780 4.763992 6.207277 4.322423 4.881039 22 H 2.860953 4.055676 2.898144 3.016833 3.024389 23 H 1.991887 2.962253 3.847426 4.185778 4.281639 16 17 18 19 20 16 H 0.000000 17 H 4.557612 0.000000 18 H 4.766722 1.803023 0.000000 19 H 4.208994 2.662930 2.372234 0.000000 20 H 3.220320 2.299681 3.056801 1.801117 0.000000 21 H 2.486842 4.269457 3.950164 2.500615 2.567434 22 H 3.148088 4.431140 3.633314 4.471482 4.459132 23 H 3.271654 5.019138 3.985776 4.129586 4.505087 21 22 23 21 H 0.000000 22 H 3.626056 0.000000 23 H 2.832375 1.603435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162685 1.089206 -0.864752 2 6 0 1.589231 1.248073 0.395159 3 6 0 -0.454298 0.497379 -0.082400 4 6 0 2.164183 -0.255081 -1.384753 5 6 0 -0.618526 -0.856174 -0.144073 6 6 0 1.789516 -1.284172 -0.510587 7 6 0 2.074684 0.263753 1.444550 8 6 0 2.479432 -1.077004 0.812937 9 6 0 -1.800215 1.161081 -0.021204 10 8 0 -2.769049 0.139414 -0.272491 11 6 0 -2.096078 -1.111849 -0.005851 12 8 0 -2.755358 -2.086311 0.321825 13 8 0 -2.154430 2.303367 0.235301 14 1 0 2.552623 1.920306 -1.449253 15 1 0 1.513185 2.258542 0.806061 16 1 0 2.466282 -0.443319 -2.413308 17 1 0 2.956985 0.651585 1.983534 18 1 0 1.237737 0.136396 2.155745 19 1 0 2.302786 -1.890585 1.535656 20 1 0 3.557296 -1.048156 0.555584 21 1 0 1.847272 -2.307030 -0.887598 22 1 0 -0.183191 0.686370 -1.142659 23 1 0 -0.563968 -0.867140 -1.255000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3151518 0.5830873 0.4787238 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.4216212515 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.159699426013 A.U. after 16 cycles Convg = 0.6256D-08 -V/T = 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.86D-01 Max=6.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.74D-02 Max=9.00D-01 LinEq1: Iter= 2 NonCon= 72 RMS=2.08D-02 Max=3.06D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.48D-03 Max=6.28D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.08D-03 Max=1.20D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-04 Max=3.39D-03 LinEq1: Iter= 6 NonCon= 72 RMS=6.37D-05 Max=7.90D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.18D-05 Max=1.02D-04 LinEq1: Iter= 8 NonCon= 66 RMS=1.86D-06 Max=1.40D-05 LinEq1: Iter= 9 NonCon= 32 RMS=3.19D-07 Max=3.88D-06 LinEq1: Iter= 10 NonCon= 3 RMS=7.55D-08 Max=7.75D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.71D-08 Max=1.48D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.96D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 119.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.007655098 0.044300647 -0.002132986 2 6 0.037024333 -0.002972815 -0.008453131 3 6 -0.010609818 -0.059828662 0.044634780 4 6 -0.011281027 -0.032749384 -0.012759131 5 6 -0.034452203 0.037615190 0.014261241 6 6 0.042785567 -0.007428472 0.019093534 7 6 -0.027619228 0.017779661 0.011919303 8 6 -0.031655995 -0.014951512 -0.015160705 9 6 0.005619107 -0.015861993 -0.039060813 10 8 0.023891482 -0.002123386 -0.009660282 11 6 0.010111198 0.004924600 -0.040031420 12 8 -0.005686862 -0.014038035 0.016420228 13 8 -0.006570256 0.020233299 0.006124356 14 1 -0.007914996 -0.003013696 0.005715970 15 1 -0.014101752 -0.006457431 -0.002729556 16 1 -0.007965254 0.001998452 0.004938444 17 1 0.006046440 -0.010102204 0.000572199 18 1 -0.001189675 0.002790776 -0.011860329 19 1 -0.001116475 0.007213878 -0.007044574 20 1 0.012585795 0.001488292 0.001172570 21 1 -0.016651529 0.008114889 -0.007234728 22 1 0.024695997 -0.039953689 0.022121974 23 1 0.021710248 0.063021595 0.009153055 ------------------------------------------------------------------- Cartesian Forces: Max 0.063021595 RMS 0.021557892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076067418 RMS 0.011384422 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10881 -0.00983 0.00111 0.00179 0.00408 Eigenvalues --- 0.00785 0.01019 0.01060 0.01183 0.01515 Eigenvalues --- 0.01732 0.02034 0.02267 0.02586 0.02822 Eigenvalues --- 0.03183 0.03257 0.03545 0.03654 0.03729 Eigenvalues --- 0.03835 0.04183 0.04390 0.04564 0.05184 Eigenvalues --- 0.06216 0.06976 0.07203 0.07437 0.07775 Eigenvalues --- 0.09243 0.10154 0.10284 0.10541 0.10840 Eigenvalues --- 0.12571 0.15162 0.15914 0.17234 0.25996 Eigenvalues --- 0.26844 0.30247 0.30658 0.31461 0.32038 Eigenvalues --- 0.33997 0.34431 0.34511 0.34884 0.35824 Eigenvalues --- 0.36092 0.36782 0.37049 0.37666 0.39586 Eigenvalues --- 0.39817 0.41251 0.46309 0.51142 0.63045 Eigenvalues --- 0.69484 1.13408 1.145921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 A12 R1 1 0.64960 0.54027 0.16120 -0.14492 -0.14233 R10 D31 R7 D34 D35 1 -0.13169 0.12371 -0.11196 0.11003 -0.10788 RFO step: Lambda0=9.042233793D-04 Lambda=-8.12144588D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.03776679 RMS(Int)= 0.00120758 Iteration 2 RMS(Cart)= 0.00094951 RMS(Int)= 0.00055740 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00055740 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 0.00880 0.00000 -0.00191 -0.00255 2.63053 R2 2.72377 -0.01198 0.00000 -0.00996 -0.01046 2.71331 R3 2.05661 0.00534 0.00000 0.00401 0.00401 2.06062 R4 4.21185 -0.02814 0.00000 0.04577 0.04619 4.25804 R5 2.86950 -0.00832 0.00000 -0.01137 -0.01075 2.85876 R6 2.06636 0.00715 0.00000 0.00331 0.00331 2.06967 R7 2.57924 0.07607 0.00000 0.02125 0.02121 2.60044 R8 2.83820 -0.00260 0.00000 -0.00542 -0.00554 2.83266 R9 2.09867 0.01797 0.00000 0.00425 0.00425 2.10292 R10 2.64802 0.00560 0.00000 -0.00103 -0.00077 2.64725 R11 2.05679 0.00537 0.00000 0.00394 0.00394 2.06073 R12 4.67347 -0.01627 0.00000 -0.11217 -0.11204 4.56142 R13 2.84568 -0.00348 0.00000 -0.00456 -0.00461 2.84107 R14 2.10198 0.01865 0.00000 0.00543 0.00543 2.10742 R15 2.84755 -0.00357 0.00000 -0.00473 -0.00527 2.84227 R16 2.06293 0.00685 0.00000 0.00372 0.00372 2.06665 R17 2.90329 -0.00843 0.00000 -0.00841 -0.00857 2.89472 R18 2.08673 0.00988 0.00000 0.00793 0.00793 2.09466 R19 2.08941 0.01064 0.00000 0.00748 0.00748 2.09689 R20 2.08337 0.00973 0.00000 0.00670 0.00670 2.09006 R21 2.09483 0.01139 0.00000 0.00823 0.00823 2.10306 R22 2.70276 -0.00851 0.00000 -0.00399 -0.00410 2.69866 R23 2.31141 -0.01793 0.00000 -0.00437 -0.00437 2.30704 R24 2.73171 -0.00806 0.00000 -0.01184 -0.01141 2.72030 R25 2.30794 -0.01764 0.00000 -0.00341 -0.00341 2.30454 A1 2.01860 0.00417 0.00000 0.00812 0.00741 2.02601 A2 2.14841 -0.00159 0.00000 -0.00417 -0.00383 2.14458 A3 2.11542 -0.00251 0.00000 -0.00415 -0.00381 2.11162 A4 1.71651 -0.01163 0.00000 -0.02377 -0.02289 1.69362 A5 2.00359 0.00397 0.00000 0.01542 0.01501 2.01860 A6 2.06437 0.00927 0.00000 0.01823 0.01770 2.08206 A7 1.79555 0.00138 0.00000 -0.01528 -0.01589 1.77965 A8 1.90498 -0.00651 0.00000 -0.01254 -0.01240 1.89258 A9 1.94074 -0.00032 0.00000 0.00538 0.00480 1.94554 A10 2.04207 -0.00642 0.00000 -0.04281 -0.04242 1.99966 A11 2.29704 0.01485 0.00000 0.05049 0.04974 2.34679 A12 1.49414 -0.01676 0.00000 -0.04954 -0.04827 1.44587 A13 1.90949 -0.01064 0.00000 -0.00557 -0.00534 1.90415 A14 1.72642 0.01912 0.00000 0.03144 0.03009 1.75651 A15 1.75428 0.00958 0.00000 0.01762 0.01843 1.77271 A16 2.04834 0.00214 0.00000 0.00352 0.00383 2.05217 A17 2.09731 -0.00108 0.00000 -0.00100 -0.00115 2.09616 A18 2.13736 -0.00112 0.00000 -0.00245 -0.00261 2.13474 A19 1.63200 -0.00591 0.00000 0.04832 0.04808 1.68008 A20 1.85698 -0.00904 0.00000 -0.00123 -0.00140 1.85558 A21 1.61982 0.02182 0.00000 0.03965 0.04059 1.66041 A22 2.79228 0.01525 0.00000 -0.04497 -0.04508 2.74720 A23 1.37201 -0.01341 0.00000 -0.03025 -0.03032 1.34169 A24 1.70937 0.00997 0.00000 0.03096 0.03176 1.74112 A25 1.79846 -0.00543 0.00000 -0.01936 -0.01975 1.77870 A26 1.90133 0.00597 0.00000 0.01488 0.01477 1.91611 A27 2.04713 0.00710 0.00000 0.01310 0.01254 2.05966 A28 1.86695 -0.00394 0.00000 -0.00073 -0.00009 1.86686 A29 1.83885 -0.00910 0.00000 -0.01567 -0.01567 1.82318 A30 1.99099 0.00246 0.00000 0.00220 0.00213 1.99312 A31 1.94530 0.00394 0.00000 0.00538 0.00567 1.95097 A32 1.94452 -0.00493 0.00000 -0.00916 -0.00919 1.93533 A33 1.85167 0.00223 0.00000 0.00676 0.00662 1.85828 A34 1.87200 -0.00062 0.00000 0.00240 0.00233 1.87433 A35 1.94264 -0.00061 0.00000 -0.00209 -0.00221 1.94043 A36 1.90849 -0.00012 0.00000 -0.00368 -0.00362 1.90487 A37 1.93955 0.00468 0.00000 0.00536 0.00457 1.94412 A38 1.98337 -0.00303 0.00000 -0.00433 -0.00405 1.97932 A39 1.81816 0.00056 0.00000 0.00197 0.00214 1.82030 A40 1.90953 0.00263 0.00000 0.00301 0.00346 1.91300 A41 1.90592 -0.00490 0.00000 -0.00353 -0.00355 1.90238 A42 1.90412 -0.00038 0.00000 -0.00287 -0.00298 1.90114 A43 1.85898 -0.00160 0.00000 -0.00146 -0.00153 1.85745 A44 2.31959 0.01337 0.00000 0.01624 0.01627 2.33586 A45 2.10341 -0.01188 0.00000 -0.01466 -0.01466 2.08875 A46 1.84477 0.02083 0.00000 0.00806 0.00812 1.85289 A47 1.86805 -0.00165 0.00000 -0.00292 -0.00317 1.86488 A48 2.33195 0.01426 0.00000 0.01423 0.01435 2.34631 A49 2.08153 -0.01272 0.00000 -0.01178 -0.01164 2.06990 D1 -1.03756 -0.01055 0.00000 -0.01104 -0.01075 -1.04831 D2 0.85467 -0.01398 0.00000 -0.03650 -0.03685 0.81783 D3 -3.08117 0.00120 0.00000 0.01236 0.01243 -3.06874 D4 2.06253 -0.00876 0.00000 -0.01667 -0.01640 2.04613 D5 -2.32842 -0.01219 0.00000 -0.04213 -0.04250 -2.37092 D6 0.01891 0.00299 0.00000 0.00673 0.00678 0.02569 D7 -0.16722 -0.00167 0.00000 0.00618 0.00629 -0.16093 D8 2.99420 0.00208 0.00000 0.00227 0.00211 2.99631 D9 3.01503 -0.00344 0.00000 0.01171 0.01184 3.02686 D10 -0.10674 0.00031 0.00000 0.00780 0.00765 -0.09909 D11 1.37635 0.00131 0.00000 -0.03556 -0.03523 1.34112 D12 -2.07846 -0.01089 0.00000 -0.02993 -0.03040 -2.10886 D13 -0.33020 -0.01175 0.00000 -0.04623 -0.04722 -0.37742 D14 -0.68191 0.00060 0.00000 -0.03960 -0.03947 -0.72138 D15 2.14647 -0.01160 0.00000 -0.03397 -0.03465 2.11182 D16 -2.38846 -0.01246 0.00000 -0.05027 -0.05147 -2.43992 D17 -2.74425 0.00315 0.00000 -0.03230 -0.03164 -2.77589 D18 0.08412 -0.00905 0.00000 -0.02667 -0.02681 0.05731 D19 1.83239 -0.00991 0.00000 -0.04297 -0.04363 1.78876 D20 -0.52027 0.01479 0.00000 0.03404 0.03394 -0.48633 D21 1.57013 0.01333 0.00000 0.03453 0.03447 1.60460 D22 -2.63758 0.01185 0.00000 0.02919 0.02908 -2.60851 D23 1.32360 0.00349 0.00000 0.00379 0.00399 1.32759 D24 -2.86918 0.00203 0.00000 0.00427 0.00452 -2.86466 D25 -0.79371 0.00055 0.00000 -0.00106 -0.00087 -0.79458 D26 -2.92255 -0.00346 0.00000 -0.01677 -0.01691 -2.93946 D27 -0.83214 -0.00493 0.00000 -0.01629 -0.01639 -0.84853 D28 1.24333 -0.00641 0.00000 -0.02162 -0.02178 1.22155 D29 -0.36582 -0.00119 0.00000 0.02892 0.02953 -0.33628 D30 2.81285 -0.00491 0.00000 0.01091 0.00872 2.82158 D31 -1.74027 0.01133 0.00000 0.05533 0.05453 -1.68574 D32 3.02252 0.00404 0.00000 0.01276 0.01410 3.03662 D33 -0.08199 0.00032 0.00000 -0.00526 -0.00671 -0.08870 D34 1.64807 0.01656 0.00000 0.03917 0.03909 1.68716 D35 1.19793 -0.01144 0.00000 -0.01777 -0.01694 1.18099 D36 -1.90659 -0.01516 0.00000 -0.03578 -0.03775 -1.94434 D37 -0.17653 0.00108 0.00000 0.00864 0.00806 -0.16847 D38 -3.00942 0.01002 0.00000 0.00258 0.00409 -3.00533 D39 0.07767 0.00710 0.00000 0.00469 0.00536 0.08303 D40 -0.16317 -0.00130 0.00000 0.00182 0.00299 -0.16018 D41 2.92392 -0.00422 0.00000 0.00393 0.00426 2.92817 D42 1.64228 0.02061 0.00000 0.04190 0.04208 1.68436 D43 -1.55381 0.01769 0.00000 0.04401 0.04334 -1.51047 D44 1.19242 0.01145 0.00000 0.02023 0.02016 1.21258 D45 -0.78576 0.01608 0.00000 0.02426 0.02391 -0.76185 D46 -3.08050 0.00011 0.00000 -0.00567 -0.00639 -3.08689 D47 -1.96949 0.00761 0.00000 0.02425 0.02447 -1.94502 D48 2.33551 0.01224 0.00000 0.02829 0.02822 2.36373 D49 0.04078 -0.00373 0.00000 -0.00165 -0.00209 0.03869 D50 -0.69619 -0.00463 0.00000 -0.02394 -0.02464 -0.72083 D51 1.30695 -0.00191 0.00000 -0.01617 -0.01689 1.29006 D52 -2.85142 -0.00587 0.00000 -0.02226 -0.02265 -2.87407 D53 2.34132 0.00120 0.00000 0.03966 0.03881 2.38012 D54 -1.93873 0.00391 0.00000 0.04743 0.04655 -1.89217 D55 0.18608 -0.00005 0.00000 0.04134 0.04080 0.22688 D56 0.91235 0.01812 0.00000 0.00531 0.00453 0.91688 D57 2.91550 0.02084 0.00000 0.01308 0.01227 2.92777 D58 -1.24288 0.01688 0.00000 0.00699 0.00652 -1.23636 D59 0.29833 0.00030 0.00000 0.00731 0.00848 0.30681 D60 -2.77881 0.00314 0.00000 0.01710 0.01756 -2.76125 D61 -2.73495 -0.00601 0.00000 -0.05925 -0.05774 -2.79269 D62 0.47110 -0.00317 0.00000 -0.04946 -0.04866 0.42244 D63 -1.36522 -0.02430 0.00000 -0.04389 -0.04426 -1.40947 D64 1.84084 -0.02146 0.00000 -0.03410 -0.03518 1.80566 D65 1.06045 -0.01308 0.00000 -0.02427 -0.02462 1.03583 D66 -3.05995 -0.00820 0.00000 -0.01933 -0.01950 -3.07945 D67 -0.98975 -0.00991 0.00000 -0.02383 -0.02388 -1.01363 D68 -0.87238 -0.00765 0.00000 -0.00841 -0.00851 -0.88089 D69 1.29041 -0.00277 0.00000 -0.00348 -0.00339 1.28702 D70 -2.92258 -0.00448 0.00000 -0.00797 -0.00777 -2.93035 D71 -2.89835 0.00470 0.00000 0.01009 0.00960 -2.88875 D72 -0.73557 0.00958 0.00000 0.01503 0.01472 -0.72085 D73 1.33463 0.00788 0.00000 0.01053 0.01034 1.34497 D74 -0.41018 -0.00100 0.00000 -0.00386 -0.00366 -0.41384 D75 -2.61441 -0.00240 0.00000 -0.00436 -0.00430 -2.61870 D76 1.58585 -0.00057 0.00000 -0.00055 -0.00060 1.58525 D77 -2.54297 0.00309 0.00000 0.00258 0.00271 -2.54026 D78 1.53599 0.00169 0.00000 0.00209 0.00207 1.53806 D79 -0.54694 0.00352 0.00000 0.00589 0.00577 -0.54117 D80 1.65327 0.00398 0.00000 0.00678 0.00695 1.66022 D81 -0.55095 0.00258 0.00000 0.00628 0.00631 -0.54464 D82 -2.63388 0.00441 0.00000 0.01009 0.01001 -2.62387 D83 0.34352 0.00723 0.00000 0.00541 0.00506 0.34858 D84 -2.75173 0.00881 0.00000 0.00251 0.00291 -2.74882 D85 -0.39655 -0.00839 0.00000 -0.00847 -0.00900 -0.40554 D86 2.69156 -0.00964 0.00000 -0.01551 -0.01530 2.67626 Item Value Threshold Converged? Maximum Force 0.076067 0.000450 NO RMS Force 0.011384 0.000300 NO Maximum Displacement 0.193834 0.001800 NO RMS Displacement 0.037583 0.001200 NO Predicted change in Energy=-2.228887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566352 -0.879106 1.570875 2 6 0 1.423173 -1.357904 0.271661 3 6 0 -0.643171 -0.539001 -0.098178 4 6 0 1.490319 0.545787 1.730495 5 6 0 -0.684841 0.810703 -0.363139 6 6 0 1.480547 1.328951 0.569036 7 6 0 2.237589 -0.642505 -0.783545 8 6 0 2.509797 0.815326 -0.400009 9 6 0 -1.967000 -1.148703 -0.448426 10 8 0 -2.851564 -0.062120 -0.724600 11 6 0 -2.014321 1.072432 -1.014501 12 8 0 -2.453644 1.953270 -1.734445 13 8 0 -2.362254 -2.296891 -0.574396 14 1 0 1.684544 -1.535170 2.433808 15 1 0 1.403447 -2.439111 0.098143 16 1 0 1.457421 0.983300 2.728828 17 1 0 3.219577 -1.136260 -0.926929 18 1 0 1.656686 -0.707117 -1.726755 19 1 0 2.596675 1.429911 -1.315434 20 1 0 3.468240 0.868902 0.163061 21 1 0 1.475588 2.416606 0.683017 22 1 0 -0.688051 -0.531605 1.013711 23 1 0 -0.924977 1.110573 0.683798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392014 0.000000 3 C 2.789875 2.253256 0.000000 4 C 1.435821 2.399322 3.012074 0.000000 5 C 3.415220 3.090234 1.376096 3.030644 0.000000 6 C 2.426223 2.703870 2.905959 1.400867 2.413801 7 C 2.459640 1.512788 2.962975 2.879383 3.290767 8 C 2.765062 2.520877 3.444781 2.377191 3.194854 9 C 4.078582 3.472112 1.498977 4.424031 2.343177 10 O 5.045260 4.576567 2.344529 5.024837 2.363718 11 C 4.828446 4.401944 2.305735 4.482729 1.503427 12 O 5.925189 5.478873 3.488065 5.435224 2.512888 13 O 4.695343 3.990860 2.504438 5.313724 3.537723 14 H 1.090433 2.185090 3.580721 2.205166 4.352013 15 H 2.151533 1.095220 2.799573 3.403196 3.890375 16 H 2.195741 3.394124 3.836906 1.090489 3.765546 17 H 3.006377 2.170902 3.995544 3.589084 4.399205 18 H 3.303347 2.114644 2.823096 3.681036 3.105797 19 H 3.837173 3.415829 3.981824 3.359074 3.472553 20 H 2.941878 3.025353 4.353635 2.544293 4.186688 21 H 3.414417 3.797221 3.719545 2.144153 2.888047 22 H 2.348089 2.385513 1.112818 2.533742 1.922892 23 H 3.309448 3.431769 1.847158 2.692250 1.115197 6 7 8 9 10 6 C 0.000000 7 C 2.507833 0.000000 8 C 1.504067 1.531818 0.000000 9 C 4.365728 4.248188 4.888912 0.000000 10 O 4.730303 5.122480 5.442377 1.428071 0.000000 11 C 3.845452 4.590543 4.572893 2.292623 1.439523 12 O 4.601485 5.445174 5.264161 3.393067 2.289089 13 O 5.405672 4.892779 5.783873 1.220832 2.292637 14 H 3.423767 3.384386 3.773115 4.668019 5.720288 15 H 3.798155 2.168169 3.473259 3.650178 4.942885 16 H 2.187398 3.948248 3.305349 5.134885 5.620180 17 H 3.367403 1.108447 2.142456 5.208618 6.168749 18 H 3.073639 1.109625 2.192233 3.867844 4.663117 19 H 2.192524 2.169506 1.106013 5.313010 5.679661 20 H 2.080236 2.166776 1.112893 5.829792 6.449393 21 H 1.093622 3.477011 2.192404 5.083601 5.181671 22 H 2.891751 3.435374 3.746874 2.038225 2.814769 23 H 2.418141 3.902332 3.613791 2.733509 2.659047 11 12 13 14 15 11 C 0.000000 12 O 1.219508 0.000000 13 O 3.415712 4.406579 0.000000 14 H 5.689642 6.831409 5.099617 0.000000 15 H 5.024943 6.126054 3.827929 2.520210 0.000000 16 H 5.106217 6.013159 6.021699 2.545842 4.316980 17 H 5.681521 6.510201 5.712109 3.716182 2.458968 18 H 4.141304 4.896176 4.472940 4.242255 2.528672 19 H 4.634613 5.094624 6.247332 4.866261 4.288510 20 H 5.611288 6.312297 6.675384 3.757316 3.900069 21 H 4.107047 4.636557 6.207026 4.327293 4.891346 22 H 2.906126 4.104179 2.905387 2.941603 2.975098 23 H 2.018005 2.982425 3.906357 4.107565 4.285418 16 17 18 19 20 16 H 0.000000 17 H 4.578459 0.000000 18 H 4.769637 1.807350 0.000000 19 H 4.225330 2.669115 2.370580 0.000000 20 H 3.261846 2.295776 3.055646 1.805631 0.000000 21 H 2.498007 4.272737 3.949360 2.494836 2.576121 22 H 3.136816 4.404685 3.610921 4.479049 4.467637 23 H 3.142319 4.981970 3.972373 4.062134 4.430567 21 22 23 21 H 0.000000 22 H 3.671872 0.000000 23 H 2.732844 1.691663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.158412 1.078860 -0.890641 2 6 0 1.622960 1.274580 0.379276 3 6 0 -0.457593 0.543083 -0.082645 4 6 0 2.134080 -0.268900 -1.385143 5 6 0 -0.579751 -0.825599 -0.156318 6 6 0 1.766984 -1.281780 -0.489743 7 6 0 2.072833 0.292461 1.438325 8 6 0 2.448705 -1.063587 0.833082 9 6 0 -1.824517 1.154625 -0.015787 10 8 0 -2.751965 0.099260 -0.271585 11 6 0 -2.045318 -1.127334 -0.010157 12 8 0 -2.685431 -2.109633 0.325317 13 8 0 -2.238489 2.273459 0.243572 14 1 0 2.536767 1.895825 -1.505832 15 1 0 1.551641 2.291405 0.779885 16 1 0 2.409485 -0.476981 -2.419562 17 1 0 2.963501 0.673000 1.977357 18 1 0 1.230050 0.192638 2.153181 19 1 0 2.249368 -1.865974 1.567727 20 1 0 3.533825 -1.061788 0.586016 21 1 0 1.796499 -2.316003 -0.844034 22 1 0 -0.158342 0.779240 -1.128131 23 1 0 -0.486489 -0.874510 -1.266532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3126700 0.5880180 0.4823096 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.9351161963 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.137419720296 A.U. after 16 cycles Convg = 0.6003D-08 -V/T = 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.80D-01 Max=6.43D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.45D-02 Max=8.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.96D-02 Max=3.00D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.30D-03 Max=6.47D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.04D-03 Max=1.01D-02 LinEq1: Iter= 5 NonCon= 72 RMS=2.25D-04 Max=2.88D-03 LinEq1: Iter= 6 NonCon= 72 RMS=5.48D-05 Max=7.74D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.08D-05 Max=1.18D-04 LinEq1: Iter= 8 NonCon= 65 RMS=1.72D-06 Max=1.56D-05 LinEq1: Iter= 9 NonCon= 31 RMS=3.83D-07 Max=4.04D-06 LinEq1: Iter= 10 NonCon= 3 RMS=5.63D-08 Max=5.91D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.45D-08 Max=1.25D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.77D-09 Max=3.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 117.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.006262568 0.036996476 -0.003167254 2 6 0.035293525 -0.003273201 -0.007076097 3 6 -0.013612257 -0.041629799 0.044518072 4 6 -0.008397224 -0.027599927 -0.010817660 5 6 -0.032326362 0.025582773 0.024476359 6 6 0.038475550 -0.005062110 0.016259562 7 6 -0.024892194 0.014073999 0.008178080 8 6 -0.026401147 -0.012299829 -0.013062021 9 6 0.007196803 -0.010697768 -0.038192255 10 8 0.018791894 -0.002618759 -0.009579483 11 6 0.011739105 0.002291168 -0.036444466 12 8 -0.005707544 -0.009280410 0.013681295 13 8 -0.005464436 0.014861080 0.006643258 14 1 -0.007812138 -0.002479000 0.004424043 15 1 -0.013022358 -0.005047580 -0.001319604 16 1 -0.007561952 0.001550489 0.003622335 17 1 0.004475762 -0.008424816 0.000368620 18 1 -0.000320539 0.002329849 -0.009579495 19 1 -0.001349478 0.005640939 -0.005365941 20 1 0.010146333 0.001808098 -0.000016083 21 1 -0.015369940 0.005836954 -0.006248119 22 1 0.020584886 -0.035798012 0.014333438 23 1 0.021796279 0.053239387 0.004363416 ------------------------------------------------------------------- Cartesian Forces: Max 0.053239387 RMS 0.018633334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056952184 RMS 0.009220293 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11015 -0.00836 0.00141 0.00191 0.00435 Eigenvalues --- 0.00812 0.01069 0.01108 0.01198 0.01573 Eigenvalues --- 0.01884 0.02062 0.02524 0.02747 0.02847 Eigenvalues --- 0.03233 0.03287 0.03558 0.03629 0.03735 Eigenvalues --- 0.03879 0.04201 0.04370 0.04567 0.05069 Eigenvalues --- 0.06252 0.06962 0.07284 0.07487 0.07697 Eigenvalues --- 0.09262 0.10217 0.10511 0.10762 0.10901 Eigenvalues --- 0.12700 0.15312 0.15860 0.17677 0.26661 Eigenvalues --- 0.27711 0.30526 0.30825 0.31701 0.32061 Eigenvalues --- 0.33683 0.33860 0.34748 0.35013 0.35841 Eigenvalues --- 0.36096 0.36510 0.36932 0.37380 0.39532 Eigenvalues --- 0.39830 0.41236 0.46735 0.51271 0.62652 Eigenvalues --- 0.67801 1.14834 1.159751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 A12 R1 1 0.62600 0.54941 0.16088 -0.14922 -0.14167 R10 D31 D34 D35 R7 1 -0.13672 0.13465 0.12027 -0.11728 -0.11684 RFO step: Lambda0=2.616871102D-04 Lambda=-6.73888142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.03606113 RMS(Int)= 0.00123853 Iteration 2 RMS(Cart)= 0.00098228 RMS(Int)= 0.00061160 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00061159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63053 0.00731 0.00000 -0.00064 -0.00142 2.62911 R2 2.71331 -0.00923 0.00000 -0.00997 -0.01056 2.70275 R3 2.06062 0.00415 0.00000 0.00337 0.00337 2.06399 R4 4.25804 -0.02235 0.00000 0.03478 0.03504 4.29308 R5 2.85876 -0.00664 0.00000 -0.00897 -0.00831 2.85044 R6 2.06967 0.00543 0.00000 0.00238 0.00238 2.07205 R7 2.60044 0.05695 0.00000 0.01646 0.01656 2.61701 R8 2.83266 -0.00213 0.00000 -0.00451 -0.00471 2.82795 R9 2.10292 0.01325 0.00000 0.00174 0.00174 2.10466 R10 2.64725 0.00418 0.00000 0.00040 0.00071 2.64796 R11 2.06073 0.00417 0.00000 0.00327 0.00327 2.06400 R12 4.56142 -0.01505 0.00000 -0.10294 -0.10263 4.45879 R13 2.84107 -0.00291 0.00000 -0.00457 -0.00454 2.83653 R14 2.10742 0.01372 0.00000 0.00360 0.00360 2.11102 R15 2.84227 -0.00283 0.00000 -0.00413 -0.00465 2.83762 R16 2.06665 0.00522 0.00000 0.00285 0.00285 2.06949 R17 2.89472 -0.00651 0.00000 -0.00684 -0.00699 2.88772 R18 2.09466 0.00767 0.00000 0.00658 0.00658 2.10124 R19 2.09689 0.00817 0.00000 0.00602 0.00602 2.10291 R20 2.09006 0.00747 0.00000 0.00543 0.00543 2.09549 R21 2.10306 0.00882 0.00000 0.00668 0.00668 2.10975 R22 2.69866 -0.00636 0.00000 -0.00239 -0.00270 2.69597 R23 2.30704 -0.01289 0.00000 -0.00293 -0.00293 2.30410 R24 2.72030 -0.00639 0.00000 -0.00859 -0.00809 2.71222 R25 2.30454 -0.01272 0.00000 -0.00228 -0.00228 2.30225 A1 2.02601 0.00351 0.00000 0.00750 0.00674 2.03276 A2 2.14458 -0.00152 0.00000 -0.00467 -0.00430 2.14028 A3 2.11162 -0.00195 0.00000 -0.00308 -0.00272 2.10890 A4 1.69362 -0.00932 0.00000 -0.01772 -0.01688 1.67674 A5 2.01860 0.00326 0.00000 0.01298 0.01270 2.03130 A6 2.08206 0.00744 0.00000 0.01628 0.01583 2.09789 A7 1.77965 0.00038 0.00000 -0.01662 -0.01739 1.76226 A8 1.89258 -0.00572 0.00000 -0.01411 -0.01392 1.87866 A9 1.94554 -0.00011 0.00000 0.00497 0.00439 1.94993 A10 1.99966 -0.00512 0.00000 -0.03850 -0.03795 1.96171 A11 2.34679 0.01139 0.00000 0.04573 0.04460 2.39139 A12 1.44587 -0.01346 0.00000 -0.04383 -0.04257 1.40330 A13 1.90415 -0.00821 0.00000 -0.00618 -0.00573 1.89842 A14 1.75651 0.01583 0.00000 0.02949 0.02826 1.78477 A15 1.77271 0.00857 0.00000 0.01823 0.01885 1.79157 A16 2.05217 0.00135 0.00000 0.00328 0.00373 2.05591 A17 2.09616 -0.00053 0.00000 -0.00013 -0.00036 2.09580 A18 2.13474 -0.00086 0.00000 -0.00306 -0.00329 2.13145 A19 1.68008 -0.00399 0.00000 0.04688 0.04638 1.72645 A20 1.85558 -0.00664 0.00000 0.00124 0.00072 1.85630 A21 1.66041 0.01871 0.00000 0.03932 0.03997 1.70039 A22 2.74720 0.01074 0.00000 -0.04693 -0.04704 2.70017 A23 1.34169 -0.01246 0.00000 -0.01750 -0.01724 1.32445 A24 1.74112 0.00859 0.00000 0.02517 0.02616 1.76728 A25 1.77870 -0.00508 0.00000 -0.01901 -0.01932 1.75938 A26 1.91611 0.00545 0.00000 0.01352 0.01341 1.92951 A27 2.05966 0.00605 0.00000 0.01238 0.01178 2.07144 A28 1.86686 -0.00405 0.00000 -0.00256 -0.00189 1.86497 A29 1.82318 -0.00738 0.00000 -0.01312 -0.01320 1.80997 A30 1.99312 0.00182 0.00000 0.00215 0.00214 1.99526 A31 1.95097 0.00313 0.00000 0.00540 0.00570 1.95667 A32 1.93533 -0.00401 0.00000 -0.00805 -0.00812 1.92720 A33 1.85828 0.00194 0.00000 0.00595 0.00583 1.86411 A34 1.87433 -0.00034 0.00000 0.00252 0.00247 1.87680 A35 1.94043 -0.00052 0.00000 -0.00225 -0.00241 1.93802 A36 1.90487 -0.00032 0.00000 -0.00399 -0.00393 1.90094 A37 1.94412 0.00375 0.00000 0.00435 0.00354 1.94765 A38 1.97932 -0.00241 0.00000 -0.00398 -0.00373 1.97559 A39 1.82030 0.00044 0.00000 0.00234 0.00254 1.82284 A40 1.91300 0.00207 0.00000 0.00266 0.00314 1.91614 A41 1.90238 -0.00371 0.00000 -0.00251 -0.00255 1.89983 A42 1.90114 -0.00049 0.00000 -0.00315 -0.00327 1.89787 A43 1.85745 -0.00111 0.00000 -0.00018 -0.00030 1.85714 A44 2.33586 0.01061 0.00000 0.01287 0.01292 2.34878 A45 2.08875 -0.00956 0.00000 -0.01259 -0.01257 2.07619 A46 1.85289 0.01560 0.00000 0.00642 0.00648 1.85937 A47 1.86488 -0.00123 0.00000 -0.00395 -0.00408 1.86080 A48 2.34631 0.01126 0.00000 0.01257 0.01264 2.35895 A49 2.06990 -0.01016 0.00000 -0.00914 -0.00904 2.06086 D1 -1.04831 -0.00843 0.00000 -0.01015 -0.00975 -1.05805 D2 0.81783 -0.01213 0.00000 -0.03514 -0.03546 0.78237 D3 -3.06874 0.00187 0.00000 0.01248 0.01251 -3.05623 D4 2.04613 -0.00763 0.00000 -0.01625 -0.01587 2.03026 D5 -2.37092 -0.01133 0.00000 -0.04124 -0.04158 -2.41250 D6 0.02569 0.00267 0.00000 0.00638 0.00639 0.03209 D7 -0.16093 -0.00143 0.00000 0.00709 0.00724 -0.15368 D8 2.99631 0.00104 0.00000 0.00073 0.00060 2.99691 D9 3.02686 -0.00223 0.00000 0.01312 0.01330 3.04016 D10 -0.09909 0.00024 0.00000 0.00676 0.00665 -0.09243 D11 1.34112 0.00098 0.00000 -0.03789 -0.03770 1.30342 D12 -2.10886 -0.01005 0.00000 -0.03752 -0.03812 -2.14699 D13 -0.37742 -0.01078 0.00000 -0.05319 -0.05394 -0.43136 D14 -0.72138 0.00031 0.00000 -0.04192 -0.04191 -0.76329 D15 2.11182 -0.01072 0.00000 -0.04155 -0.04233 2.06948 D16 -2.43992 -0.01146 0.00000 -0.05722 -0.05815 -2.49807 D17 -2.77589 0.00262 0.00000 -0.03359 -0.03309 -2.80898 D18 0.05731 -0.00841 0.00000 -0.03321 -0.03352 0.02380 D19 1.78876 -0.00914 0.00000 -0.04889 -0.04933 1.73942 D20 -0.48633 0.01274 0.00000 0.03132 0.03120 -0.45514 D21 1.60460 0.01168 0.00000 0.03265 0.03260 1.63720 D22 -2.60851 0.01026 0.00000 0.02702 0.02691 -2.58159 D23 1.32759 0.00324 0.00000 0.00605 0.00619 1.33378 D24 -2.86466 0.00217 0.00000 0.00738 0.00759 -2.85707 D25 -0.79458 0.00076 0.00000 0.00175 0.00190 -0.79268 D26 -2.93946 -0.00322 0.00000 -0.01707 -0.01725 -2.95671 D27 -0.84853 -0.00428 0.00000 -0.01574 -0.01585 -0.86438 D28 1.22155 -0.00570 0.00000 -0.02137 -0.02154 1.20001 D29 -0.33628 -0.00113 0.00000 0.03149 0.03246 -0.30382 D30 2.82158 -0.00400 0.00000 0.00316 0.00082 2.82240 D31 -1.68574 0.00998 0.00000 0.04234 0.04165 -1.64409 D32 3.03662 0.00373 0.00000 0.02014 0.02179 3.05841 D33 -0.08870 0.00085 0.00000 -0.00819 -0.00985 -0.09856 D34 1.68716 0.01483 0.00000 0.03099 0.03098 1.71814 D35 1.18099 -0.00984 0.00000 -0.01033 -0.00913 1.17186 D36 -1.94434 -0.01271 0.00000 -0.03866 -0.04077 -1.98511 D37 -0.16847 0.00127 0.00000 0.00053 0.00006 -0.16841 D38 -3.00533 0.00888 0.00000 0.00938 0.01123 -2.99410 D39 0.08303 0.00692 0.00000 0.01125 0.01200 0.09503 D40 -0.16018 -0.00155 0.00000 0.00502 0.00635 -0.15383 D41 2.92817 -0.00350 0.00000 0.00689 0.00712 2.93529 D42 1.68436 0.01695 0.00000 0.04322 0.04373 1.72809 D43 -1.51047 0.01499 0.00000 0.04510 0.04450 -1.46597 D44 1.21258 0.00883 0.00000 0.01470 0.01470 1.22729 D45 -0.76185 0.01376 0.00000 0.02155 0.02118 -0.74067 D46 -3.08689 -0.00081 0.00000 -0.00842 -0.00912 -3.09601 D47 -1.94502 0.00631 0.00000 0.02124 0.02152 -1.92350 D48 2.36373 0.01124 0.00000 0.02809 0.02800 2.39172 D49 0.03869 -0.00333 0.00000 -0.00189 -0.00230 0.03639 D50 -0.72083 -0.00349 0.00000 -0.02607 -0.02702 -0.74785 D51 1.29006 -0.00118 0.00000 -0.02030 -0.02120 1.26886 D52 -2.87407 -0.00485 0.00000 -0.02582 -0.02636 -2.90042 D53 2.38012 0.00256 0.00000 0.04935 0.04816 2.42829 D54 -1.89217 0.00487 0.00000 0.05512 0.05398 -1.83820 D55 0.22688 0.00120 0.00000 0.04960 0.04883 0.27571 D56 0.91688 0.01554 0.00000 0.00222 0.00163 0.91852 D57 2.92777 0.01785 0.00000 0.00798 0.00745 2.93522 D58 -1.23636 0.01418 0.00000 0.00246 0.00230 -1.23406 D59 0.30681 -0.00022 0.00000 0.00867 0.01000 0.31681 D60 -2.76125 0.00257 0.00000 0.01832 0.01863 -2.74261 D61 -2.79269 -0.00655 0.00000 -0.06965 -0.06766 -2.86035 D62 0.42244 -0.00376 0.00000 -0.06000 -0.05903 0.36341 D63 -1.40947 -0.02146 0.00000 -0.04152 -0.04154 -1.45101 D64 1.80566 -0.01867 0.00000 -0.03188 -0.03290 1.77275 D65 1.03583 -0.01132 0.00000 -0.02357 -0.02391 1.01192 D66 -3.07945 -0.00746 0.00000 -0.01966 -0.01979 -3.09924 D67 -1.01363 -0.00903 0.00000 -0.02408 -0.02410 -1.03773 D68 -0.88089 -0.00593 0.00000 -0.00648 -0.00667 -0.88755 D69 1.28702 -0.00206 0.00000 -0.00257 -0.00255 1.28446 D70 -2.93035 -0.00364 0.00000 -0.00699 -0.00686 -2.93721 D71 -2.88875 0.00470 0.00000 0.01005 0.00952 -2.87923 D72 -0.72085 0.00856 0.00000 0.01397 0.01364 -0.70721 D73 1.34497 0.00699 0.00000 0.00954 0.00933 1.35430 D74 -0.41384 -0.00057 0.00000 -0.00208 -0.00192 -0.41576 D75 -2.61870 -0.00172 0.00000 -0.00207 -0.00203 -2.62073 D76 1.58525 -0.00013 0.00000 0.00169 0.00162 1.58687 D77 -2.54026 0.00270 0.00000 0.00291 0.00300 -2.53727 D78 1.53806 0.00155 0.00000 0.00292 0.00289 1.54095 D79 -0.54117 0.00315 0.00000 0.00668 0.00654 -0.53464 D80 1.66022 0.00361 0.00000 0.00750 0.00764 1.66786 D81 -0.54464 0.00246 0.00000 0.00751 0.00753 -0.53711 D82 -2.62387 0.00405 0.00000 0.01127 0.01118 -2.61269 D83 0.34858 0.00579 0.00000 0.00278 0.00232 0.35090 D84 -2.74882 0.00673 0.00000 0.00037 0.00083 -2.74799 D85 -0.40554 -0.00634 0.00000 -0.00704 -0.00764 -0.41319 D86 2.67626 -0.00762 0.00000 -0.01383 -0.01350 2.66276 Item Value Threshold Converged? Maximum Force 0.056952 0.000450 NO RMS Force 0.009220 0.000300 NO Maximum Displacement 0.189524 0.001800 NO RMS Displacement 0.035870 0.001200 NO Predicted change in Energy=-1.860286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565358 -0.864722 1.583430 2 6 0 1.452203 -1.367790 0.291249 3 6 0 -0.643131 -0.577749 -0.091483 4 6 0 1.470809 0.555323 1.725199 5 6 0 -0.658569 0.788081 -0.319767 6 6 0 1.463875 1.329552 0.557297 7 6 0 2.231261 -0.645835 -0.779773 8 6 0 2.482385 0.818028 -0.420351 9 6 0 -1.974104 -1.144977 -0.473894 10 8 0 -2.826872 -0.031358 -0.734565 11 6 0 -1.968000 1.090148 -0.988511 12 8 0 -2.386778 1.982617 -1.704319 13 8 0 -2.409123 -2.272367 -0.636348 14 1 0 1.669785 -1.508986 2.459189 15 1 0 1.435306 -2.450763 0.120499 16 1 0 1.415456 1.003725 2.719594 17 1 0 3.221602 -1.128269 -0.930996 18 1 0 1.641264 -0.730965 -1.719456 19 1 0 2.543898 1.426454 -1.345369 20 1 0 3.453948 0.894201 0.124330 21 1 0 1.435719 2.420393 0.649933 22 1 0 -0.665391 -0.631897 1.020715 23 1 0 -0.870772 1.107425 0.729473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391263 0.000000 3 C 2.786595 2.271800 0.000000 4 C 1.430233 2.398943 3.008809 0.000000 5 C 3.361512 3.078388 1.384861 2.961471 0.000000 6 C 2.424476 2.710456 2.915165 1.401240 2.359491 7 C 2.464968 1.508390 2.956436 2.880270 3.258655 8 C 2.772674 2.519018 3.438779 2.386564 3.142707 9 C 4.103525 3.517764 1.496487 4.426563 2.343310 10 O 5.035800 4.598785 2.341115 4.986452 2.354799 11 C 4.787590 4.401935 2.311237 4.413125 1.501025 12 O 5.876734 5.472229 3.492422 5.355347 2.516070 13 O 4.765016 4.072902 2.507456 5.350384 3.539916 14 H 1.092216 2.183401 3.566891 2.199933 4.291892 15 H 2.161622 1.096482 2.805890 3.407768 3.881785 16 H 2.191901 3.394450 3.826355 1.092222 3.685891 17 H 3.022406 2.163799 3.992996 3.599324 4.370551 18 H 3.306465 2.117599 2.809312 3.680930 3.091255 19 H 3.845112 3.417326 3.968150 3.367310 3.422744 20 H 2.964719 3.025137 4.358816 2.571082 4.137787 21 H 3.417631 3.805162 3.722925 2.153117 2.826801 22 H 2.312379 2.357512 1.113738 2.543451 1.952761 23 H 3.248589 3.422709 1.888279 2.603707 1.117101 6 7 8 9 10 6 C 0.000000 7 C 2.505752 0.000000 8 C 1.501605 1.528117 0.000000 9 C 4.359627 4.245916 4.869964 0.000000 10 O 4.683107 5.095521 5.385945 1.426643 0.000000 11 C 3.771551 4.548737 4.494751 2.293612 1.435244 12 O 4.513195 5.393499 5.168519 3.386161 2.278201 13 O 5.422059 4.919283 5.789996 1.219279 2.281728 14 H 3.422995 3.398700 3.790391 4.691844 5.709936 15 H 3.805574 2.168364 3.474750 3.698980 4.975019 16 H 2.187244 3.953752 3.321457 5.128781 5.567761 17 H 3.368309 1.111929 2.143658 5.215801 6.150271 18 H 3.075841 1.112810 2.189643 3.846260 4.628575 19 H 2.189972 2.170719 1.108884 5.271060 5.598524 20 H 2.082639 2.164273 1.116429 5.829226 6.406486 21 H 1.095129 3.475443 2.192851 5.059816 5.108581 22 H 2.931861 3.410652 3.753325 2.051789 2.848449 23 H 2.351501 3.869671 3.556615 2.781861 2.695656 11 12 13 14 15 11 C 0.000000 12 O 1.218300 0.000000 13 O 3.409563 4.387021 0.000000 14 H 5.645849 6.780987 5.177121 0.000000 15 H 5.034923 6.131325 3.922279 2.532074 0.000000 16 H 5.020486 5.914915 6.051655 2.538939 4.323098 17 H 5.644170 6.459842 5.753333 3.747858 2.458757 18 H 4.108226 4.856838 4.467066 4.250554 2.526967 19 H 4.538466 4.974910 6.222251 4.884214 4.290753 20 H 5.538442 6.216324 6.706817 3.796066 3.906881 21 H 4.004916 4.510613 6.201558 4.332230 4.899844 22 H 2.949444 4.150261 2.911632 2.879502 2.920888 23 H 2.038548 2.997930 3.956638 4.036328 4.283637 16 17 18 19 20 16 H 0.000000 17 H 4.597213 0.000000 18 H 4.771300 1.810245 0.000000 19 H 4.239812 2.675368 2.368363 0.000000 20 H 3.301945 2.293051 3.053937 1.808728 0.000000 21 H 2.508158 4.275712 3.948077 2.489419 2.584332 22 H 3.145055 4.377702 3.583156 4.487170 4.483463 23 H 3.032849 4.950051 3.960714 4.008332 4.372055 21 22 23 21 H 0.000000 22 H 3.724059 0.000000 23 H 2.655205 1.775456 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157045 1.067142 -0.913441 2 6 0 1.649310 1.298480 0.361040 3 6 0 -0.460562 0.585761 -0.087898 4 6 0 2.113027 -0.283556 -1.381674 5 6 0 -0.543796 -0.793724 -0.176961 6 6 0 1.746599 -1.280374 -0.467585 7 6 0 2.060256 0.321090 1.433921 8 6 0 2.412322 -1.050086 0.858536 9 6 0 -1.845392 1.147842 -0.011829 10 8 0 -2.735338 0.062866 -0.268998 11 6 0 -1.995361 -1.140856 -0.017177 12 8 0 -2.613563 -2.132564 0.327203 13 8 0 -2.310977 2.243366 0.252176 14 1 0 2.526087 1.870281 -1.555088 15 1 0 1.578876 2.321463 0.749391 16 1 0 2.368385 -0.512033 -2.418756 17 1 0 2.954659 0.695709 1.978062 18 1 0 1.208590 0.248653 2.146497 19 1 0 2.185816 -1.839326 1.603801 20 1 0 3.504773 -1.075645 0.629819 21 1 0 1.750055 -2.324230 -0.798736 22 1 0 -0.138058 0.870050 -1.115315 23 1 0 -0.420846 -0.874573 -1.284328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3102398 0.5937162 0.4864310 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.5244110001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.118818984399 A.U. after 16 cycles Convg = 0.9215D-08 -V/T = 1.0008 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.76D-01 Max=6.24D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.25D-02 Max=8.31D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.88D-02 Max=2.97D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.17D-03 Max=6.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=1.01D-03 Max=7.82D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.06D-04 Max=2.20D-03 LinEq1: Iter= 6 NonCon= 72 RMS=4.56D-05 Max=6.41D-04 LinEq1: Iter= 7 NonCon= 72 RMS=9.63D-06 Max=1.43D-04 LinEq1: Iter= 8 NonCon= 67 RMS=1.73D-06 Max=2.09D-05 LinEq1: Iter= 9 NonCon= 30 RMS=3.92D-07 Max=5.66D-06 LinEq1: Iter= 10 NonCon= 3 RMS=8.57D-08 Max=8.60D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.62D-08 Max=1.49D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.69D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 116.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.004905948 0.030858423 -0.003634495 2 6 0.032863417 -0.002881315 -0.006983172 3 6 -0.014748835 -0.028961888 0.044835775 4 6 -0.005940143 -0.023145001 -0.009040716 5 6 -0.030197161 0.017999691 0.031090422 6 6 0.034348285 -0.003417058 0.013021838 7 6 -0.022108616 0.010776474 0.005330073 8 6 -0.021882678 -0.010049705 -0.011017735 9 6 0.008496787 -0.006614333 -0.037234372 10 8 0.014901979 -0.002749567 -0.009508161 11 6 0.012666238 -0.000193338 -0.033501430 12 8 -0.005531644 -0.005717674 0.011758231 13 8 -0.004709422 0.010806889 0.006906642 14 1 -0.007483535 -0.002046049 0.003386689 15 1 -0.011968419 -0.003954480 -0.000048396 16 1 -0.006988420 0.001178439 0.002621830 17 1 0.003250858 -0.007018099 0.000211780 18 1 0.000270113 0.001942747 -0.007730046 19 1 -0.001518690 0.004363363 -0.004061783 20 1 0.008144633 0.001951229 -0.000912674 21 1 -0.013997086 0.004054199 -0.005117140 22 1 0.016815308 -0.031946197 0.008516654 23 1 0.020222978 0.044763253 0.001110185 ------------------------------------------------------------------- Cartesian Forces: Max 0.044835775 RMS 0.016500170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042584700 RMS 0.007531360 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11325 -0.00724 0.00139 0.00192 0.00449 Eigenvalues --- 0.00831 0.01077 0.01141 0.01215 0.01605 Eigenvalues --- 0.01919 0.02067 0.02631 0.02843 0.03001 Eigenvalues --- 0.03237 0.03461 0.03551 0.03633 0.03744 Eigenvalues --- 0.03987 0.04247 0.04452 0.04594 0.05017 Eigenvalues --- 0.06121 0.06874 0.07366 0.07548 0.07772 Eigenvalues --- 0.09300 0.10255 0.10712 0.10912 0.10978 Eigenvalues --- 0.12811 0.15437 0.15815 0.18024 0.26754 Eigenvalues --- 0.28733 0.30677 0.30944 0.31818 0.32186 Eigenvalues --- 0.33318 0.33392 0.34946 0.35293 0.35855 Eigenvalues --- 0.36160 0.36301 0.36906 0.37178 0.39532 Eigenvalues --- 0.39863 0.41311 0.47054 0.51292 0.62058 Eigenvalues --- 0.66867 1.15845 1.169671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 A12 R10 1 0.60288 0.55968 0.16113 -0.15013 -0.14275 D31 R1 D34 A23 D35 1 0.14237 -0.14188 0.12851 -0.12482 -0.12446 RFO step: Lambda0=6.368837402D-05 Lambda=-5.70558917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.03449775 RMS(Int)= 0.00118405 Iteration 2 RMS(Cart)= 0.00099024 RMS(Int)= 0.00062226 Iteration 3 RMS(Cart)= 0.00000606 RMS(Int)= 0.00062225 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62911 0.00616 0.00000 -0.00028 -0.00111 2.62800 R2 2.70275 -0.00700 0.00000 -0.00904 -0.00966 2.69309 R3 2.06399 0.00321 0.00000 0.00277 0.00277 2.06676 R4 4.29308 -0.01788 0.00000 0.02988 0.02996 4.32304 R5 2.85044 -0.00526 0.00000 -0.00709 -0.00644 2.84400 R6 2.07205 0.00410 0.00000 0.00166 0.00166 2.07371 R7 2.61701 0.04258 0.00000 0.01220 0.01250 2.62951 R8 2.82795 -0.00172 0.00000 -0.00388 -0.00413 2.82382 R9 2.10466 0.00972 0.00000 -0.00012 -0.00012 2.10454 R10 2.64796 0.00319 0.00000 0.00126 0.00155 2.64951 R11 2.06400 0.00322 0.00000 0.00269 0.00269 2.06669 R12 4.45879 -0.01351 0.00000 -0.09302 -0.09256 4.36623 R13 2.83653 -0.00240 0.00000 -0.00392 -0.00378 2.83275 R14 2.11102 0.01000 0.00000 0.00210 0.00210 2.11311 R15 2.83762 -0.00214 0.00000 -0.00326 -0.00372 2.83390 R16 2.06949 0.00397 0.00000 0.00217 0.00217 2.07166 R17 2.88772 -0.00495 0.00000 -0.00544 -0.00556 2.88216 R18 2.10124 0.00591 0.00000 0.00535 0.00535 2.10660 R19 2.10291 0.00624 0.00000 0.00473 0.00473 2.10764 R20 2.09549 0.00570 0.00000 0.00431 0.00431 2.09980 R21 2.10975 0.00678 0.00000 0.00526 0.00526 2.11500 R22 2.69597 -0.00460 0.00000 -0.00107 -0.00156 2.69441 R23 2.30410 -0.00923 0.00000 -0.00191 -0.00191 2.30219 R24 2.71222 -0.00502 0.00000 -0.00636 -0.00587 2.70635 R25 2.30225 -0.00920 0.00000 -0.00151 -0.00151 2.30075 A1 2.03276 0.00291 0.00000 0.00674 0.00602 2.03878 A2 2.14028 -0.00140 0.00000 -0.00463 -0.00427 2.13601 A3 2.10890 -0.00150 0.00000 -0.00240 -0.00205 2.10685 A4 1.67674 -0.00734 0.00000 -0.01301 -0.01225 1.66448 A5 2.03130 0.00263 0.00000 0.01127 0.01107 2.04238 A6 2.09789 0.00595 0.00000 0.01441 0.01401 2.11190 A7 1.76226 -0.00039 0.00000 -0.01855 -0.01938 1.74288 A8 1.87866 -0.00500 0.00000 -0.01432 -0.01409 1.86458 A9 1.94993 -0.00001 0.00000 0.00447 0.00390 1.95383 A10 1.96171 -0.00404 0.00000 -0.03326 -0.03262 1.92909 A11 2.39139 0.00862 0.00000 0.03943 0.03803 2.42942 A12 1.40330 -0.01058 0.00000 -0.03895 -0.03781 1.36550 A13 1.89842 -0.00636 0.00000 -0.00610 -0.00546 1.89296 A14 1.78477 0.01315 0.00000 0.02842 0.02736 1.81212 A15 1.79157 0.00746 0.00000 0.01852 0.01892 1.81049 A16 2.05591 0.00084 0.00000 0.00312 0.00362 2.05953 A17 2.09580 -0.00017 0.00000 0.00023 -0.00003 2.09576 A18 2.13145 -0.00069 0.00000 -0.00328 -0.00355 2.12789 A19 1.72645 -0.00254 0.00000 0.04347 0.04267 1.76912 A20 1.85630 -0.00479 0.00000 0.00251 0.00164 1.85794 A21 1.70039 0.01608 0.00000 0.03839 0.03875 1.73914 A22 2.70017 0.00724 0.00000 -0.04725 -0.04731 2.65286 A23 1.32445 -0.01098 0.00000 -0.00554 -0.00513 1.31931 A24 1.76728 0.00705 0.00000 0.01995 0.02104 1.78832 A25 1.75938 -0.00453 0.00000 -0.01721 -0.01740 1.74199 A26 1.92951 0.00479 0.00000 0.01182 0.01169 1.94121 A27 2.07144 0.00509 0.00000 0.01103 0.01045 2.08189 A28 1.86497 -0.00400 0.00000 -0.00334 -0.00270 1.86227 A29 1.80997 -0.00597 0.00000 -0.01135 -0.01151 1.79846 A30 1.99526 0.00135 0.00000 0.00191 0.00197 1.99723 A31 1.95667 0.00250 0.00000 0.00513 0.00540 1.96208 A32 1.92720 -0.00325 0.00000 -0.00693 -0.00702 1.92019 A33 1.86411 0.00167 0.00000 0.00519 0.00511 1.86923 A34 1.87680 -0.00013 0.00000 0.00259 0.00257 1.87937 A35 1.93802 -0.00047 0.00000 -0.00227 -0.00243 1.93559 A36 1.90094 -0.00045 0.00000 -0.00417 -0.00412 1.89682 A37 1.94765 0.00300 0.00000 0.00362 0.00287 1.95052 A38 1.97559 -0.00194 0.00000 -0.00376 -0.00354 1.97205 A39 1.82284 0.00039 0.00000 0.00266 0.00287 1.82571 A40 1.91614 0.00160 0.00000 0.00227 0.00276 1.91890 A41 1.89983 -0.00279 0.00000 -0.00178 -0.00185 1.89798 A42 1.89787 -0.00054 0.00000 -0.00326 -0.00337 1.89450 A43 1.85714 -0.00074 0.00000 0.00079 0.00063 1.85777 A44 2.34878 0.00830 0.00000 0.00990 0.00997 2.35875 A45 2.07619 -0.00760 0.00000 -0.01062 -0.01058 2.06561 A46 1.85937 0.01163 0.00000 0.00496 0.00500 1.86437 A47 1.86080 -0.00096 0.00000 -0.00436 -0.00431 1.85649 A48 2.35895 0.00882 0.00000 0.01053 0.01051 2.36946 A49 2.06086 -0.00800 0.00000 -0.00668 -0.00666 2.05420 D1 -1.05805 -0.00665 0.00000 -0.00853 -0.00805 -1.06610 D2 0.78237 -0.01044 0.00000 -0.03402 -0.03430 0.74807 D3 -3.05623 0.00222 0.00000 0.01237 0.01240 -3.04382 D4 2.03026 -0.00655 0.00000 -0.01462 -0.01417 2.01609 D5 -2.41250 -0.01034 0.00000 -0.04011 -0.04042 -2.45292 D6 0.03209 0.00232 0.00000 0.00628 0.00628 0.03837 D7 -0.15368 -0.00115 0.00000 0.00889 0.00907 -0.14462 D8 2.99691 0.00030 0.00000 0.00011 0.00002 2.99693 D9 3.04016 -0.00125 0.00000 0.01494 0.01516 3.05532 D10 -0.09243 0.00020 0.00000 0.00616 0.00611 -0.08632 D11 1.30342 0.00062 0.00000 -0.03935 -0.03922 1.26420 D12 -2.14699 -0.00957 0.00000 -0.04379 -0.04438 -2.19137 D13 -0.43136 -0.00996 0.00000 -0.05848 -0.05897 -0.49033 D14 -0.76329 0.00001 0.00000 -0.04330 -0.04335 -0.80664 D15 2.06948 -0.01019 0.00000 -0.04775 -0.04852 2.02097 D16 -2.49807 -0.01057 0.00000 -0.06243 -0.06310 -2.56117 D17 -2.80898 0.00210 0.00000 -0.03435 -0.03400 -2.84298 D18 0.02380 -0.00809 0.00000 -0.03879 -0.03916 -0.01537 D19 1.73942 -0.00848 0.00000 -0.05347 -0.05374 1.68568 D20 -0.45514 0.01085 0.00000 0.02859 0.02849 -0.42665 D21 1.63720 0.01012 0.00000 0.03054 0.03051 1.66771 D22 -2.58159 0.00879 0.00000 0.02483 0.02475 -2.55685 D23 1.33378 0.00294 0.00000 0.00679 0.00685 1.34063 D24 -2.85707 0.00222 0.00000 0.00874 0.00887 -2.84820 D25 -0.79268 0.00089 0.00000 0.00302 0.00311 -0.78957 D26 -2.95671 -0.00299 0.00000 -0.01758 -0.01777 -2.97449 D27 -0.86438 -0.00372 0.00000 -0.01563 -0.01575 -0.88013 D28 1.20001 -0.00504 0.00000 -0.02135 -0.02151 1.17850 D29 -0.30382 -0.00095 0.00000 0.03404 0.03522 -0.26860 D30 2.82240 -0.00352 0.00000 -0.00415 -0.00637 2.81602 D31 -1.64409 0.00836 0.00000 0.03045 0.02989 -1.61420 D32 3.05841 0.00366 0.00000 0.02721 0.02898 3.08740 D33 -0.09856 0.00109 0.00000 -0.01098 -0.01261 -0.11116 D34 1.71814 0.01297 0.00000 0.02362 0.02366 1.74180 D35 1.17186 -0.00809 0.00000 -0.00343 -0.00208 1.16979 D36 -1.98511 -0.01067 0.00000 -0.04162 -0.04367 -2.02877 D37 -0.16841 0.00122 0.00000 -0.00703 -0.00740 -0.17581 D38 -2.99410 0.00820 0.00000 0.01615 0.01805 -2.97605 D39 0.09503 0.00689 0.00000 0.01734 0.01805 0.11308 D40 -0.15383 -0.00158 0.00000 0.00820 0.00952 -0.14431 D41 2.93529 -0.00289 0.00000 0.00939 0.00952 2.94482 D42 1.72809 0.01404 0.00000 0.04562 0.04632 1.77441 D43 -1.46597 0.01273 0.00000 0.04681 0.04632 -1.41965 D44 1.22729 0.00666 0.00000 0.01046 0.01053 1.23782 D45 -0.74067 0.01163 0.00000 0.01829 0.01792 -0.72275 D46 -3.09601 -0.00146 0.00000 -0.01014 -0.01075 -3.10676 D47 -1.92350 0.00519 0.00000 0.01945 0.01978 -1.90372 D48 2.39172 0.01016 0.00000 0.02728 0.02717 2.41889 D49 0.03639 -0.00293 0.00000 -0.00115 -0.00151 0.03488 D50 -0.74785 -0.00266 0.00000 -0.02839 -0.02946 -0.77731 D51 1.26886 -0.00074 0.00000 -0.02388 -0.02487 1.24399 D52 -2.90042 -0.00405 0.00000 -0.02893 -0.02955 -2.92997 D53 2.42829 0.00370 0.00000 0.05393 0.05256 2.48085 D54 -1.83820 0.00563 0.00000 0.05845 0.05716 -1.78104 D55 0.27571 0.00231 0.00000 0.05339 0.05247 0.32818 D56 0.91852 0.01319 0.00000 0.00045 0.00012 0.91863 D57 2.93522 0.01512 0.00000 0.00497 0.00471 2.93992 D58 -1.23406 0.01181 0.00000 -0.00009 0.00002 -1.23404 D59 0.31681 -0.00049 0.00000 0.00992 0.01121 0.32802 D60 -2.74261 0.00211 0.00000 0.01856 0.01868 -2.72393 D61 -2.86035 -0.00701 0.00000 -0.07463 -0.07240 -2.93275 D62 0.36341 -0.00441 0.00000 -0.06599 -0.06492 0.29849 D63 -1.45101 -0.01891 0.00000 -0.03874 -0.03845 -1.48946 D64 1.77275 -0.01631 0.00000 -0.03011 -0.03098 1.74178 D65 1.01192 -0.00969 0.00000 -0.02234 -0.02263 0.98929 D66 -3.09924 -0.00668 0.00000 -0.01935 -0.01943 -3.11867 D67 -1.03773 -0.00810 0.00000 -0.02357 -0.02355 -1.06128 D68 -0.88755 -0.00459 0.00000 -0.00604 -0.00631 -0.89387 D69 1.28446 -0.00158 0.00000 -0.00305 -0.00311 1.28135 D70 -2.93721 -0.00300 0.00000 -0.00727 -0.00723 -2.94444 D71 -2.87923 0.00450 0.00000 0.00889 0.00836 -2.87087 D72 -0.70721 0.00751 0.00000 0.01188 0.01157 -0.69565 D73 1.35430 0.00609 0.00000 0.00766 0.00745 1.36175 D74 -0.41576 -0.00028 0.00000 -0.00070 -0.00058 -0.41634 D75 -2.62073 -0.00118 0.00000 -0.00019 -0.00017 -2.62090 D76 1.58687 0.00021 0.00000 0.00350 0.00341 1.59028 D77 -2.53727 0.00230 0.00000 0.00301 0.00307 -2.53420 D78 1.54095 0.00141 0.00000 0.00352 0.00348 1.54443 D79 -0.53464 0.00279 0.00000 0.00720 0.00706 -0.52758 D80 1.66786 0.00320 0.00000 0.00779 0.00790 1.67576 D81 -0.53711 0.00230 0.00000 0.00830 0.00831 -0.52880 D82 -2.61269 0.00369 0.00000 0.01198 0.01189 -2.60081 D83 0.35090 0.00457 0.00000 0.00004 -0.00048 0.35042 D84 -2.74799 0.00511 0.00000 -0.00160 -0.00115 -2.74913 D85 -0.41319 -0.00476 0.00000 -0.00562 -0.00623 -0.41941 D86 2.66276 -0.00598 0.00000 -0.01158 -0.01118 2.65158 Item Value Threshold Converged? Maximum Force 0.042585 0.000450 NO RMS Force 0.007531 0.000300 NO Maximum Displacement 0.180998 0.001800 NO RMS Displacement 0.034321 0.001200 NO Predicted change in Energy=-1.570759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566682 -0.850551 1.597503 2 6 0 1.477298 -1.375548 0.312835 3 6 0 -0.642069 -0.611120 -0.083764 4 6 0 1.457794 0.564893 1.722540 5 6 0 -0.636139 0.767407 -0.273056 6 6 0 1.448751 1.330720 0.548143 7 6 0 2.220999 -0.649616 -0.775694 8 6 0 2.453826 0.819996 -0.440742 9 6 0 -1.975717 -1.140278 -0.501266 10 8 0 -2.800359 -0.004318 -0.751315 11 6 0 -1.921988 1.106471 -0.964940 12 8 0 -2.316856 2.011284 -1.677473 13 8 0 -2.441709 -2.248316 -0.699449 14 1 0 1.658881 -1.484194 2.484146 15 1 0 1.460538 -2.459908 0.145266 16 1 0 1.384329 1.023646 2.712595 17 1 0 3.217685 -1.122020 -0.937394 18 1 0 1.620238 -0.754547 -1.709507 19 1 0 2.487689 1.420886 -1.374805 20 1 0 3.438775 0.918182 0.081627 21 1 0 1.399055 2.423448 0.620925 22 1 0 -0.646304 -0.727677 1.023789 23 1 0 -0.831267 1.101427 0.776112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390678 0.000000 3 C 2.786138 2.287654 0.000000 4 C 1.425121 2.398533 3.009180 0.000000 5 C 3.311979 3.066292 1.391475 2.899650 0.000000 6 C 2.423429 2.716629 2.922598 1.402063 2.310510 7 C 2.469934 1.504980 2.945744 2.880744 3.228597 8 C 2.780683 2.518313 3.429299 2.395193 3.094959 9 C 4.127634 3.555478 1.494300 4.431920 2.342181 10 O 5.030318 4.616388 2.339241 4.957400 2.346942 11 C 4.750460 4.398668 2.316200 4.351871 1.499025 12 O 5.830732 5.461462 3.495973 5.282056 2.518814 13 O 4.826690 4.140660 2.509618 5.383892 3.540689 14 H 1.093682 2.181598 3.556795 2.195276 4.235444 15 H 2.170320 1.097358 2.809168 3.411337 3.871254 16 H 2.188446 3.394647 3.820781 1.093646 3.614147 17 H 3.037303 2.157845 3.985901 3.608066 4.343184 18 H 3.308837 2.120363 2.789560 3.680524 3.077495 19 H 3.852570 3.418927 3.948572 3.374456 3.376268 20 H 2.988482 3.026887 4.361124 2.596477 4.093099 21 H 3.420654 3.812272 3.724430 2.161304 2.771947 22 H 2.289444 2.331283 1.113677 2.566362 1.979189 23 H 3.199229 3.417530 1.925617 2.534442 1.118211 6 7 8 9 10 6 C 0.000000 7 C 2.504126 0.000000 8 C 1.499636 1.525176 0.000000 9 C 4.351330 4.234204 4.844294 0.000000 10 O 4.639596 5.062710 5.327514 1.425820 0.000000 11 C 3.701566 4.503776 4.416402 2.294725 1.432139 12 O 4.426775 5.337202 5.070313 3.381151 2.270286 13 O 5.431544 4.929757 5.783401 1.218267 2.273070 14 H 3.422865 3.411606 3.807388 4.716064 5.704652 15 H 3.811995 2.168784 3.476750 3.737282 4.998901 16 H 2.187075 3.958281 3.335991 5.128486 5.528742 17 H 3.369255 1.114762 2.145127 5.211714 6.123784 18 H 3.078105 1.115316 2.187194 3.813073 4.585046 19 H 2.187521 2.171874 1.111165 5.219638 5.512113 20 H 2.085190 2.162399 1.119212 5.821833 6.361728 21 H 1.096277 3.474171 2.193340 5.034733 5.041048 22 H 2.975314 3.386098 3.761775 2.064793 2.883434 23 H 2.302831 3.845853 3.514509 2.822534 2.726357 11 12 13 14 15 11 C 0.000000 12 O 1.217502 0.000000 13 O 3.405171 4.372220 0.000000 14 H 5.606279 6.733790 5.247285 0.000000 15 H 5.039157 6.130468 3.998231 2.541991 0.000000 16 H 4.945994 5.826397 6.081640 2.533147 4.328064 17 H 5.602069 6.402848 5.775284 3.777297 2.459606 18 H 4.070029 4.811607 4.444207 4.256830 2.524667 19 H 4.439831 4.850137 6.182080 4.900808 4.292576 20 H 5.465212 6.116911 6.724350 3.835561 3.915221 21 H 3.908801 4.388679 6.190334 4.336908 4.906852 22 H 2.991072 4.193980 2.916397 2.831755 2.865521 23 H 2.054497 3.009135 3.998948 3.975381 4.281757 16 17 18 19 20 16 H 0.000000 17 H 4.613838 0.000000 18 H 4.772066 1.811914 0.000000 19 H 4.252298 2.681528 2.365799 0.000000 20 H 3.339740 2.291224 3.051763 1.810655 0.000000 21 H 2.516893 4.278565 3.947086 2.484591 2.591742 22 H 3.169017 4.351110 3.550893 4.493494 4.503819 23 H 2.943617 4.926848 3.953836 3.967867 4.330029 21 22 23 21 H 0.000000 22 H 3.778278 0.000000 23 H 2.597337 1.855041 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160028 1.053487 -0.933010 2 6 0 1.671542 1.319554 0.341578 3 6 0 -0.463029 0.623905 -0.097784 4 6 0 2.100311 -0.300132 -1.374735 5 6 0 -0.512143 -0.762593 -0.204614 6 6 0 1.726817 -1.280306 -0.444390 7 6 0 2.039738 0.349000 1.431267 8 6 0 2.370428 -1.037294 0.888134 9 6 0 -1.862055 1.141497 -0.009720 10 8 0 -2.719842 0.031497 -0.264796 11 6 0 -1.948790 -1.151529 -0.026149 12 8 0 -2.543806 -2.152941 0.328026 13 8 0 -2.370248 2.215306 0.260186 14 1 0 2.522914 1.842507 -1.597766 15 1 0 1.599685 2.348574 0.715946 16 1 0 2.341743 -0.549408 -2.411863 17 1 0 2.934276 0.718018 1.984731 18 1 0 1.176666 0.304658 2.136299 19 1 0 2.112334 -1.811369 1.642378 20 1 0 3.469667 -1.091069 0.684628 21 1 0 1.705927 -2.332099 -0.752798 22 1 0 -0.120950 0.956439 -1.104104 23 1 0 -0.368179 -0.870686 -1.308239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077727 0.5998136 0.4908420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.1392630370 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.103109487011 A.U. after 17 cycles Convg = 0.3882D-08 -V/T = 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.75D-01 Max=6.12D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.14D-02 Max=8.13D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.82D-02 Max=2.94D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.09D-03 Max=6.72D-02 LinEq1: Iter= 4 NonCon= 72 RMS=9.92D-04 Max=7.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.92D-04 Max=1.64D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.74D-05 Max=3.80D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.43D-06 Max=1.19D-04 LinEq1: Iter= 8 NonCon= 69 RMS=1.78D-06 Max=2.71D-05 LinEq1: Iter= 9 NonCon= 29 RMS=4.33D-07 Max=7.86D-06 LinEq1: Iter= 10 NonCon= 3 RMS=8.63D-08 Max=1.00D-06 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-08 Max=1.37D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.56D-09 Max=2.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 115.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003741556 0.025791408 -0.003768196 2 6 0.030250239 -0.002085242 -0.007665138 3 6 -0.015059955 -0.020393380 0.045357576 4 6 -0.003906361 -0.019329850 -0.007480664 5 6 -0.028173695 0.013454828 0.034945976 6 6 0.030493092 -0.002447947 0.009712806 7 6 -0.019458131 0.007963487 0.003230501 8 6 -0.018065937 -0.008163317 -0.009135935 9 6 0.009591259 -0.003328127 -0.036286379 10 8 0.012022442 -0.002641980 -0.009462338 11 6 0.013082065 -0.002463060 -0.030989303 12 8 -0.005282646 -0.003100360 0.010408028 13 8 -0.004213714 0.007769404 0.007013536 14 1 -0.007029308 -0.001692540 0.002581607 15 1 -0.010966528 -0.003127640 0.001069234 16 1 -0.006346407 0.000870897 0.001890427 17 1 0.002329816 -0.005843475 0.000112714 18 1 0.000654068 0.001611043 -0.006262868 19 1 -0.001637172 0.003340415 -0.003068499 20 1 0.006522160 0.001982181 -0.001551437 21 1 -0.012589921 0.002710378 -0.003953652 22 1 0.013644177 -0.028508765 0.004227417 23 1 0.017882012 0.037631641 -0.000925412 ------------------------------------------------------------------- Cartesian Forces: Max 0.045357576 RMS 0.014923390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031875895 RMS 0.006231070 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11650 -0.00628 0.00118 0.00189 0.00457 Eigenvalues --- 0.00844 0.01079 0.01139 0.01236 0.01629 Eigenvalues --- 0.01930 0.02051 0.02622 0.02846 0.03224 Eigenvalues --- 0.03261 0.03484 0.03538 0.03644 0.03740 Eigenvalues --- 0.04014 0.04316 0.04484 0.04779 0.05132 Eigenvalues --- 0.05904 0.06851 0.07435 0.07611 0.07893 Eigenvalues --- 0.09347 0.10274 0.10864 0.10995 0.11079 Eigenvalues --- 0.12900 0.15532 0.15782 0.18268 0.26774 Eigenvalues --- 0.29507 0.30766 0.31025 0.31869 0.32361 Eigenvalues --- 0.33017 0.33034 0.35047 0.35539 0.35823 Eigenvalues --- 0.36080 0.36380 0.36875 0.37128 0.39590 Eigenvalues --- 0.39866 0.41417 0.47307 0.51283 0.61472 Eigenvalues --- 0.66398 1.16551 1.176671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 A12 R10 1 0.58022 0.57230 0.16095 -0.14869 -0.14840 D31 R1 D34 A23 D35 1 0.14745 -0.14179 0.13458 -0.13378 -0.12967 RFO step: Lambda0=1.296895336D-05 Lambda=-4.95866791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.03344631 RMS(Int)= 0.00109233 Iteration 2 RMS(Cart)= 0.00097853 RMS(Int)= 0.00060273 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00060272 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62800 0.00524 0.00000 -0.00059 -0.00139 2.62661 R2 2.69309 -0.00524 0.00000 -0.00755 -0.00818 2.68491 R3 2.06676 0.00248 0.00000 0.00223 0.00223 2.06899 R4 4.32304 -0.01444 0.00000 0.03056 0.03048 4.35352 R5 2.84400 -0.00416 0.00000 -0.00566 -0.00507 2.83893 R6 2.07371 0.00309 0.00000 0.00114 0.00114 2.07485 R7 2.62951 0.03188 0.00000 0.00870 0.00919 2.63870 R8 2.82382 -0.00139 0.00000 -0.00353 -0.00381 2.82001 R9 2.10454 0.00714 0.00000 -0.00138 -0.00138 2.10317 R10 2.64951 0.00249 0.00000 0.00171 0.00195 2.65147 R11 2.06669 0.00250 0.00000 0.00221 0.00221 2.06890 R12 4.36623 -0.01186 0.00000 -0.08506 -0.08450 4.28173 R13 2.83275 -0.00196 0.00000 -0.00286 -0.00263 2.83012 R14 2.11311 0.00725 0.00000 0.00104 0.00104 2.11415 R15 2.83390 -0.00155 0.00000 -0.00232 -0.00270 2.83121 R16 2.07166 0.00301 0.00000 0.00169 0.00169 2.07336 R17 2.88216 -0.00373 0.00000 -0.00426 -0.00432 2.87785 R18 2.10660 0.00454 0.00000 0.00430 0.00430 2.11090 R19 2.10764 0.00474 0.00000 0.00366 0.00366 2.11131 R20 2.09980 0.00434 0.00000 0.00338 0.00338 2.10317 R21 2.11500 0.00519 0.00000 0.00403 0.00403 2.11903 R22 2.69441 -0.00324 0.00000 -0.00003 -0.00064 2.69377 R23 2.30219 -0.00660 0.00000 -0.00119 -0.00119 2.30100 R24 2.70635 -0.00393 0.00000 -0.00497 -0.00455 2.70180 R25 2.30075 -0.00668 0.00000 -0.00098 -0.00098 2.29977 A1 2.03878 0.00238 0.00000 0.00594 0.00530 2.04408 A2 2.13601 -0.00125 0.00000 -0.00420 -0.00388 2.13213 A3 2.10685 -0.00115 0.00000 -0.00203 -0.00172 2.10512 A4 1.66448 -0.00571 0.00000 -0.00975 -0.00912 1.65536 A5 2.04238 0.00210 0.00000 0.01015 0.01001 2.05239 A6 2.11190 0.00475 0.00000 0.01259 0.01223 2.12413 A7 1.74288 -0.00095 0.00000 -0.02066 -0.02148 1.72140 A8 1.86458 -0.00434 0.00000 -0.01331 -0.01305 1.85152 A9 1.95383 0.00002 0.00000 0.00388 0.00336 1.95719 A10 1.92909 -0.00310 0.00000 -0.02823 -0.02758 1.90151 A11 2.42942 0.00635 0.00000 0.03342 0.03191 2.46133 A12 1.36550 -0.00816 0.00000 -0.03611 -0.03510 1.33039 A13 1.89296 -0.00493 0.00000 -0.00555 -0.00480 1.88816 A14 1.81212 0.01101 0.00000 0.02766 0.02674 1.83886 A15 1.81049 0.00639 0.00000 0.01843 0.01868 1.82917 A16 2.05953 0.00051 0.00000 0.00299 0.00347 2.06300 A17 2.09576 0.00006 0.00000 0.00025 -0.00002 2.09574 A18 2.12789 -0.00057 0.00000 -0.00323 -0.00350 2.12439 A19 1.76912 -0.00153 0.00000 0.03933 0.03825 1.80738 A20 1.85794 -0.00341 0.00000 0.00273 0.00160 1.85954 A21 1.73914 0.01386 0.00000 0.03667 0.03680 1.77594 A22 2.65286 0.00460 0.00000 -0.04713 -0.04715 2.60571 A23 1.31931 -0.00924 0.00000 0.00490 0.00536 1.32467 A24 1.78832 0.00561 0.00000 0.01574 0.01689 1.80520 A25 1.74199 -0.00392 0.00000 -0.01478 -0.01484 1.72714 A26 1.94121 0.00411 0.00000 0.00999 0.00986 1.95107 A27 2.08189 0.00423 0.00000 0.00917 0.00864 2.09053 A28 1.86227 -0.00380 0.00000 -0.00261 -0.00205 1.86022 A29 1.79846 -0.00485 0.00000 -0.01016 -0.01039 1.78808 A30 1.99723 0.00102 0.00000 0.00146 0.00159 1.99882 A31 1.96208 0.00201 0.00000 0.00467 0.00488 1.96696 A32 1.92019 -0.00263 0.00000 -0.00585 -0.00594 1.91424 A33 1.86923 0.00143 0.00000 0.00449 0.00444 1.87367 A34 1.87937 0.00002 0.00000 0.00259 0.00260 1.88197 A35 1.93559 -0.00043 0.00000 -0.00214 -0.00228 1.93331 A36 1.89682 -0.00052 0.00000 -0.00421 -0.00418 1.89264 A37 1.95052 0.00240 0.00000 0.00314 0.00247 1.95299 A38 1.97205 -0.00158 0.00000 -0.00358 -0.00340 1.96864 A39 1.82571 0.00037 0.00000 0.00285 0.00305 1.82877 A40 1.91890 0.00123 0.00000 0.00189 0.00234 1.92124 A41 1.89798 -0.00209 0.00000 -0.00129 -0.00137 1.89660 A42 1.89450 -0.00056 0.00000 -0.00319 -0.00328 1.89122 A43 1.85777 -0.00046 0.00000 0.00151 0.00132 1.85910 A44 2.35875 0.00643 0.00000 0.00741 0.00749 2.36624 A45 2.06561 -0.00599 0.00000 -0.00889 -0.00884 2.05677 A46 1.86437 0.00866 0.00000 0.00367 0.00369 1.86806 A47 1.85649 -0.00075 0.00000 -0.00426 -0.00403 1.85245 A48 2.36946 0.00687 0.00000 0.00833 0.00823 2.37769 A49 2.05420 -0.00624 0.00000 -0.00452 -0.00458 2.04962 D1 -1.06610 -0.00520 0.00000 -0.00645 -0.00591 -1.07201 D2 0.74807 -0.00895 0.00000 -0.03318 -0.03342 0.71465 D3 -3.04382 0.00235 0.00000 0.01205 0.01211 -3.03172 D4 2.01609 -0.00557 0.00000 -0.01200 -0.01151 2.00458 D5 -2.45292 -0.00932 0.00000 -0.03873 -0.03902 -2.49194 D6 0.03837 0.00198 0.00000 0.00649 0.00651 0.04488 D7 -0.14462 -0.00084 0.00000 0.01124 0.01141 -0.13320 D8 2.99693 -0.00019 0.00000 0.00051 0.00044 2.99737 D9 3.05532 -0.00047 0.00000 0.01678 0.01701 3.07233 D10 -0.08632 0.00018 0.00000 0.00604 0.00604 -0.08028 D11 1.26420 0.00028 0.00000 -0.04094 -0.04080 1.22340 D12 -2.19137 -0.00932 0.00000 -0.04747 -0.04794 -2.23932 D13 -0.49033 -0.00922 0.00000 -0.06240 -0.06269 -0.55301 D14 -0.80664 -0.00028 0.00000 -0.04484 -0.04487 -0.85152 D15 2.02097 -0.00988 0.00000 -0.05137 -0.05202 1.96895 D16 -2.56117 -0.00978 0.00000 -0.06629 -0.06676 -2.62793 D17 -2.84298 0.00160 0.00000 -0.03570 -0.03544 -2.87842 D18 -0.01537 -0.00800 0.00000 -0.04223 -0.04258 -0.05795 D19 1.68568 -0.00790 0.00000 -0.05716 -0.05732 1.62836 D20 -0.42665 0.00917 0.00000 0.02604 0.02598 -0.40067 D21 1.66771 0.00872 0.00000 0.02838 0.02838 1.69609 D22 -2.55685 0.00749 0.00000 0.02276 0.02273 -2.53412 D23 1.34063 0.00262 0.00000 0.00613 0.00612 1.34675 D24 -2.84820 0.00217 0.00000 0.00847 0.00853 -2.83967 D25 -0.78957 0.00094 0.00000 0.00285 0.00287 -0.78670 D26 -2.97449 -0.00278 0.00000 -0.01814 -0.01831 -2.99279 D27 -0.88013 -0.00323 0.00000 -0.01580 -0.01590 -0.89603 D28 1.17850 -0.00446 0.00000 -0.02142 -0.02156 1.15694 D29 -0.26860 -0.00067 0.00000 0.03743 0.03865 -0.22995 D30 2.81602 -0.00338 0.00000 -0.00950 -0.01151 2.80451 D31 -1.61420 0.00671 0.00000 0.02122 0.02077 -1.59343 D32 3.08740 0.00381 0.00000 0.03298 0.03476 3.12216 D33 -0.11116 0.00110 0.00000 -0.01396 -0.01540 -0.12656 D34 1.74180 0.01118 0.00000 0.01677 0.01688 1.75868 D35 1.16979 -0.00635 0.00000 0.00215 0.00352 1.17330 D36 -2.02877 -0.00906 0.00000 -0.04479 -0.04665 -2.07542 D37 -0.17581 0.00102 0.00000 -0.01406 -0.01437 -0.19018 D38 -2.97605 0.00786 0.00000 0.02083 0.02257 -2.95348 D39 0.11308 0.00694 0.00000 0.02116 0.02176 0.13484 D40 -0.14431 -0.00145 0.00000 0.01160 0.01279 -0.13152 D41 2.94482 -0.00237 0.00000 0.01193 0.01198 2.95680 D42 1.77441 0.01184 0.00000 0.04867 0.04945 1.82385 D43 -1.41965 0.01092 0.00000 0.04900 0.04864 -1.37101 D44 1.23782 0.00495 0.00000 0.00801 0.00813 1.24595 D45 -0.72275 0.00974 0.00000 0.01475 0.01441 -0.70834 D46 -3.10676 -0.00186 0.00000 -0.01052 -0.01102 -3.11778 D47 -1.90372 0.00429 0.00000 0.01896 0.01929 -1.88443 D48 2.41889 0.00908 0.00000 0.02569 0.02557 2.44446 D49 0.03488 -0.00252 0.00000 0.00043 0.00014 0.03502 D50 -0.77731 -0.00213 0.00000 -0.03163 -0.03270 -0.81001 D51 1.24399 -0.00054 0.00000 -0.02771 -0.02871 1.21528 D52 -2.92997 -0.00346 0.00000 -0.03217 -0.03281 -2.96279 D53 2.48085 0.00457 0.00000 0.05428 0.05285 2.53370 D54 -1.78104 0.00616 0.00000 0.05820 0.05684 -1.72420 D55 0.32818 0.00324 0.00000 0.05373 0.05274 0.38092 D56 0.91863 0.01116 0.00000 -0.00161 -0.00172 0.91691 D57 2.93992 0.01275 0.00000 0.00231 0.00227 2.94220 D58 -1.23404 0.00983 0.00000 -0.00216 -0.00184 -1.23587 D59 0.32802 -0.00057 0.00000 0.01141 0.01253 0.34055 D60 -2.72393 0.00173 0.00000 0.01849 0.01842 -2.70552 D61 -2.93275 -0.00734 0.00000 -0.07558 -0.07331 -3.00606 D62 0.29849 -0.00504 0.00000 -0.06851 -0.06742 0.23107 D63 -1.48946 -0.01661 0.00000 -0.03490 -0.03440 -1.52386 D64 1.74178 -0.01431 0.00000 -0.02782 -0.02851 1.71326 D65 0.98929 -0.00823 0.00000 -0.02075 -0.02099 0.96830 D66 -3.11867 -0.00591 0.00000 -0.01853 -0.01856 -3.13723 D67 -1.06128 -0.00717 0.00000 -0.02246 -0.02239 -1.08367 D68 -0.89387 -0.00357 0.00000 -0.00670 -0.00704 -0.90090 D69 1.28135 -0.00125 0.00000 -0.00447 -0.00460 1.27675 D70 -2.94444 -0.00251 0.00000 -0.00841 -0.00844 -2.95288 D71 -2.87087 0.00417 0.00000 0.00652 0.00603 -2.86484 D72 -0.69565 0.00649 0.00000 0.00875 0.00846 -0.68719 D73 1.36175 0.00523 0.00000 0.00481 0.00462 1.36637 D74 -0.41634 -0.00009 0.00000 0.00033 0.00041 -0.41594 D75 -2.62090 -0.00075 0.00000 0.00124 0.00123 -2.61967 D76 1.59028 0.00046 0.00000 0.00477 0.00468 1.59495 D77 -2.53420 0.00193 0.00000 0.00297 0.00302 -2.53118 D78 1.54443 0.00127 0.00000 0.00388 0.00384 1.54827 D79 -0.52758 0.00247 0.00000 0.00741 0.00728 -0.52029 D80 1.67576 0.00280 0.00000 0.00773 0.00781 1.68357 D81 -0.52880 0.00213 0.00000 0.00864 0.00864 -0.52017 D82 -2.60081 0.00334 0.00000 0.01217 0.01208 -2.58873 D83 0.35042 0.00355 0.00000 -0.00279 -0.00331 0.34711 D84 -2.74913 0.00388 0.00000 -0.00357 -0.00318 -2.75232 D85 -0.41941 -0.00356 0.00000 -0.00444 -0.00500 -0.42442 D86 2.65158 -0.00464 0.00000 -0.00924 -0.00882 2.64276 Item Value Threshold Converged? Maximum Force 0.031876 0.000450 NO RMS Force 0.006231 0.000300 NO Maximum Displacement 0.171623 0.001800 NO RMS Displacement 0.033290 0.001200 NO Predicted change in Energy=-1.340455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570407 -0.837116 1.612563 2 6 0 1.500634 -1.382263 0.335892 3 6 0 -0.640591 -0.638884 -0.076364 4 6 0 1.449770 0.574348 1.721528 5 6 0 -0.617961 0.749409 -0.224336 6 6 0 1.433865 1.331610 0.540437 7 6 0 2.208942 -0.654511 -0.771165 8 6 0 2.424245 0.820834 -0.461007 9 6 0 -1.973293 -1.133899 -0.529988 10 8 0 -2.773216 0.020664 -0.773107 11 6 0 -1.877828 1.122261 -0.943105 12 8 0 -2.246341 2.040097 -1.652205 13 8 0 -2.462823 -2.224237 -0.762706 14 1 0 1.651986 -1.460597 2.508858 15 1 0 1.482562 -2.467805 0.172212 16 1 0 1.361838 1.043059 2.707021 17 1 0 3.210694 -1.117222 -0.944846 18 1 0 1.596596 -0.779428 -1.697279 19 1 0 2.428770 1.412721 -1.403509 20 1 0 3.422008 0.941139 0.036392 21 1 0 1.364332 2.425206 0.595207 22 1 0 -0.629301 -0.818496 1.021938 23 1 0 -0.805163 1.093379 0.823648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389944 0.000000 3 C 2.789316 2.303782 0.000000 4 C 1.420795 2.398104 3.012301 0.000000 5 C 3.268060 3.057177 1.396341 2.844740 0.000000 6 C 2.423112 2.722389 2.926885 1.403095 2.265794 7 C 2.474516 1.502298 2.933058 2.880965 3.203341 8 C 2.788822 2.518282 3.416423 2.402877 3.052234 9 C 4.151677 3.588816 1.492283 4.439008 2.340341 10 O 5.029341 4.632912 2.338492 4.935927 2.340372 11 C 4.718148 4.395734 2.320264 4.298067 1.497635 12 O 5.788319 5.450220 3.498378 5.214569 2.521171 13 O 4.881901 4.198193 2.510964 5.414045 3.540612 14 H 1.094864 2.179639 3.551688 2.191297 4.184153 15 H 2.177493 1.097961 2.813275 3.414111 3.862631 16 H 2.185497 3.394658 3.819147 1.094814 3.549463 17 H 3.051121 2.152868 3.976865 3.615496 4.319959 18 H 3.310449 2.122829 2.766247 3.680015 3.067763 19 H 3.859436 3.420364 3.923184 3.380410 3.333617 20 H 3.012463 3.029781 4.360492 2.619913 4.052911 21 H 3.423482 3.818723 3.722818 2.168312 2.722027 22 H 2.277697 2.307622 1.112949 2.598457 2.002912 23 H 3.161097 3.418100 1.959041 2.481996 1.118763 6 7 8 9 10 6 C 0.000000 7 C 2.503142 0.000000 8 C 1.498210 1.522891 0.000000 9 C 4.339731 4.216523 4.812907 0.000000 10 O 4.598207 5.027699 5.267948 1.425481 0.000000 11 C 3.634835 4.459615 4.339482 2.295655 1.429733 12 O 4.342067 5.280785 4.971914 3.377599 2.264624 13 O 5.433820 4.928437 5.766013 1.217635 2.266282 14 H 3.423255 3.423233 3.823795 4.741726 5.705071 15 H 3.817527 2.169244 3.478919 3.770322 5.019736 16 H 2.186901 3.961957 3.348805 5.132297 5.500477 17 H 3.370454 1.117038 2.146780 5.200587 6.093558 18 H 3.080638 1.117255 2.184996 3.772576 4.537565 19 H 2.185255 2.172932 1.112952 5.160085 5.421797 20 H 2.087879 2.160966 1.121343 5.808256 6.315327 21 H 1.097173 3.473471 2.193858 5.007298 4.977290 22 H 3.018518 3.361210 3.769705 2.077081 2.919374 23 H 2.269407 3.831889 3.486214 2.856155 2.752013 11 12 13 14 15 11 C 0.000000 12 O 1.216983 0.000000 13 O 3.402031 4.361493 0.000000 14 H 5.571964 6.690759 5.312055 0.000000 15 H 5.042293 6.128164 4.061952 2.550115 0.000000 16 H 4.881098 5.745945 6.110831 2.528191 4.331974 17 H 5.559526 6.344151 5.783377 3.804674 2.461367 18 H 4.031974 4.766541 4.409057 4.261297 2.521630 19 H 4.340866 4.723570 6.129093 4.915890 4.293797 20 H 5.392631 6.015750 6.729739 3.874842 3.924384 21 H 3.817810 4.270378 6.173198 4.340999 4.912684 22 H 3.030965 4.235258 2.919394 2.797766 2.811089 23 H 2.067089 3.017137 4.033724 3.924322 4.282532 16 17 18 19 20 16 H 0.000000 17 H 4.628305 0.000000 18 H 4.772256 1.812615 0.000000 19 H 4.262798 2.687451 2.363119 0.000000 20 H 3.374455 2.290050 3.049277 1.811692 0.000000 21 H 2.523905 4.281310 3.947039 2.480528 2.597837 22 H 3.204610 4.324701 3.514298 4.495879 4.525563 23 H 2.871501 4.913393 3.953596 3.939610 4.302548 21 22 23 21 H 0.000000 22 H 3.831225 0.000000 23 H 2.555907 1.930159 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.167733 1.037124 -0.950132 2 6 0 1.693146 1.337850 0.321196 3 6 0 -0.465015 0.657259 -0.110714 4 6 0 2.093585 -0.319762 -1.364887 5 6 0 -0.485208 -0.733185 -0.237299 6 6 0 1.705594 -1.281676 -0.419974 7 6 0 2.015153 0.376294 1.429628 8 6 0 2.323757 -1.025395 0.920484 9 6 0 -1.874724 1.136163 -0.009304 10 8 0 -2.705892 0.005346 -0.259126 11 6 0 -1.906845 -1.159111 -0.036191 12 8 0 -2.478267 -2.169880 0.328325 13 8 0 -2.417138 2.190751 0.266856 14 1 0 2.527870 1.810901 -1.635915 15 1 0 1.619663 2.373012 0.679745 16 1 0 2.325699 -0.590577 -2.399971 17 1 0 2.907723 0.739082 1.994851 18 1 0 1.139423 0.361993 2.123278 19 1 0 2.030416 -1.781841 1.682326 20 1 0 3.428404 -1.109049 0.746801 21 1 0 1.661399 -2.339915 -0.706272 22 1 0 -0.105481 1.037494 -1.092962 23 1 0 -0.327802 -0.864204 -1.337157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3052550 0.6060042 0.4953229 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.7446616668 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.897034374196E-01 A.U. after 17 cycles Convg = 0.3440D-08 -V/T = 1.0006 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.74D-01 Max=6.08D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.08D-02 Max=8.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.79D-02 Max=2.91D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.04D-03 Max=6.73D-02 LinEq1: Iter= 4 NonCon= 72 RMS=9.81D-04 Max=7.92D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.86D-04 Max=1.61D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.48D-05 Max=3.77D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.04D-06 Max=1.32D-04 LinEq1: Iter= 8 NonCon= 70 RMS=1.80D-06 Max=2.41D-05 LinEq1: Iter= 9 NonCon= 31 RMS=3.91D-07 Max=5.96D-06 LinEq1: Iter= 10 NonCon= 3 RMS=7.44D-08 Max=8.46D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.28D-08 Max=1.51D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.08D-09 Max=2.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 115.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.002813588 0.021655637 -0.003732645 2 6 0.027782346 -0.001093703 -0.008701789 3 6 -0.015159479 -0.014776021 0.045954438 4 6 -0.002281977 -0.016106441 -0.006157877 5 6 -0.026287365 0.010831631 0.036779515 6 6 0.026932672 -0.001997491 0.006599434 7 6 -0.017061876 0.005644228 0.001718650 8 6 -0.014891732 -0.006603413 -0.007489411 9 6 0.010531828 -0.000633627 -0.035416110 10 8 0.009940404 -0.002406906 -0.009438846 11 6 0.013138162 -0.004396864 -0.028739715 12 8 -0.005032675 -0.001210897 0.009441685 13 8 -0.003899857 0.005503087 0.007032342 14 1 -0.006522541 -0.001407649 0.001969343 15 1 -0.010039297 -0.002515508 0.002024574 16 1 -0.005709327 0.000616995 0.001370174 17 1 0.001660560 -0.004866394 0.000071536 18 1 0.000894983 0.001323285 -0.005118016 19 1 -0.001716402 0.002527030 -0.002322739 20 1 0.005218216 0.001950732 -0.001977505 21 1 -0.011197859 0.001733753 -0.002850463 22 1 0.011130666 -0.025511509 0.001043679 23 1 0.015384139 0.031740045 -0.002060254 ------------------------------------------------------------------- Cartesian Forces: Max 0.045954438 RMS 0.013742773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023937254 RMS 0.005243637 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11876 -0.00549 0.00091 0.00187 0.00461 Eigenvalues --- 0.00854 0.01072 0.01124 0.01252 0.01648 Eigenvalues --- 0.01934 0.02024 0.02598 0.02823 0.03261 Eigenvalues --- 0.03411 0.03456 0.03562 0.03653 0.03732 Eigenvalues --- 0.03984 0.04367 0.04453 0.04818 0.05307 Eigenvalues --- 0.05890 0.06862 0.07491 0.07667 0.08005 Eigenvalues --- 0.09398 0.10273 0.10960 0.11060 0.11164 Eigenvalues --- 0.12965 0.15594 0.15770 0.18423 0.26756 Eigenvalues --- 0.30064 0.30824 0.31101 0.31880 0.32545 Eigenvalues --- 0.32733 0.32830 0.35088 0.35669 0.35825 Eigenvalues --- 0.35944 0.36544 0.36780 0.37269 0.39670 Eigenvalues --- 0.39861 0.41518 0.47519 0.51299 0.61005 Eigenvalues --- 0.66182 1.17037 1.181521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R2 R10 D31 1 0.58739 0.55766 0.15979 -0.15287 0.15075 A12 R1 A23 D34 D35 1 -0.14582 -0.14059 -0.14044 0.13890 -0.13337 RFO step: Lambda0=2.040208645D-06 Lambda=-4.42804342D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03085409 RMS(Int)= 0.00075577 Iteration 2 RMS(Cart)= 0.00081514 RMS(Int)= 0.00044649 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00044649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62661 0.00448 0.00000 0.00589 0.00612 2.63273 R2 2.68491 -0.00387 0.00000 -0.00610 -0.00635 2.67856 R3 2.06899 0.00193 0.00000 0.00181 0.00181 2.07081 R4 4.35352 -0.01178 0.00000 -0.09017 -0.08973 4.26379 R5 2.83893 -0.00328 0.00000 -0.00230 -0.00260 2.83633 R6 2.07485 0.00235 0.00000 0.00109 0.00109 2.07593 R7 2.63870 0.02394 0.00000 0.00659 0.00735 2.64605 R8 2.82001 -0.00115 0.00000 -0.00148 -0.00105 2.81896 R9 2.10317 0.00526 0.00000 0.00085 0.00085 2.10402 R10 2.65147 0.00198 0.00000 -0.00364 -0.00409 2.64737 R11 2.06890 0.00196 0.00000 0.00141 0.00141 2.07031 R12 4.28173 -0.01027 0.00000 0.02937 0.02891 4.31065 R13 2.83012 -0.00158 0.00000 -0.00334 -0.00345 2.82667 R14 2.11415 0.00525 0.00000 -0.00191 -0.00191 2.11225 R15 2.83121 -0.00109 0.00000 -0.00311 -0.00284 2.82837 R16 2.07336 0.00230 0.00000 0.00059 0.00059 2.07395 R17 2.87785 -0.00281 0.00000 -0.00268 -0.00250 2.87535 R18 2.11090 0.00349 0.00000 0.00294 0.00294 2.11383 R19 2.11131 0.00360 0.00000 0.00259 0.00259 2.11389 R20 2.10317 0.00330 0.00000 0.00276 0.00276 2.10593 R21 2.11903 0.00398 0.00000 0.00315 0.00315 2.12218 R22 2.69377 -0.00222 0.00000 -0.00373 -0.00372 2.69005 R23 2.30100 -0.00470 0.00000 -0.00068 -0.00068 2.30031 R24 2.70180 -0.00309 0.00000 -0.00089 -0.00162 2.70018 R25 2.29977 -0.00489 0.00000 -0.00045 -0.00045 2.29931 A1 2.04408 0.00192 0.00000 0.00407 0.00436 2.04844 A2 2.13213 -0.00109 0.00000 -0.00442 -0.00461 2.12752 A3 2.10512 -0.00087 0.00000 -0.00045 -0.00065 2.10448 A4 1.65536 -0.00444 0.00000 -0.00627 -0.00626 1.64910 A5 2.05239 0.00169 0.00000 0.00206 0.00196 2.05435 A6 2.12413 0.00380 0.00000 0.00371 0.00341 2.12754 A7 1.72140 -0.00134 0.00000 0.00066 0.00090 1.72230 A8 1.85152 -0.00373 0.00000 -0.01068 -0.01081 1.84072 A9 1.95719 0.00002 0.00000 0.00370 0.00388 1.96107 A10 1.90151 -0.00229 0.00000 0.01594 0.01428 1.91579 A11 2.46133 0.00448 0.00000 -0.03893 -0.03935 2.42198 A12 1.33039 -0.00621 0.00000 0.03097 0.03146 1.36185 A13 1.88816 -0.00382 0.00000 0.00260 0.00117 1.88933 A14 1.83886 0.00931 0.00000 0.02555 0.02530 1.86416 A15 1.82917 0.00544 0.00000 0.01223 0.01332 1.84248 A16 2.06300 0.00031 0.00000 -0.00070 -0.00102 2.06198 A17 2.09574 0.00018 0.00000 0.00145 0.00160 2.09734 A18 2.12439 -0.00048 0.00000 -0.00079 -0.00064 2.12376 A19 1.80738 -0.00088 0.00000 -0.01881 -0.01828 1.78910 A20 1.85954 -0.00243 0.00000 -0.00149 -0.00098 1.85856 A21 1.77594 0.01199 0.00000 0.03292 0.03225 1.80819 A22 2.60571 0.00263 0.00000 0.02078 0.01970 2.62541 A23 1.32467 -0.00749 0.00000 -0.03445 -0.03369 1.29098 A24 1.80520 0.00443 0.00000 0.01434 0.01446 1.81966 A25 1.72714 -0.00335 0.00000 -0.00616 -0.00592 1.72123 A26 1.95107 0.00349 0.00000 0.01361 0.01348 1.96455 A27 2.09053 0.00350 0.00000 0.01502 0.01475 2.10527 A28 1.86022 -0.00351 0.00000 -0.03257 -0.03315 1.82708 A29 1.78808 -0.00397 0.00000 -0.00775 -0.00744 1.78064 A30 1.99882 0.00078 0.00000 0.00405 0.00337 2.00218 A31 1.96696 0.00163 0.00000 0.00183 0.00144 1.96840 A32 1.91424 -0.00213 0.00000 -0.00312 -0.00297 1.91128 A33 1.87367 0.00121 0.00000 0.00406 0.00414 1.87781 A34 1.88197 0.00013 0.00000 0.00219 0.00222 1.88419 A35 1.93331 -0.00041 0.00000 -0.00232 -0.00213 1.93118 A36 1.89264 -0.00056 0.00000 -0.00293 -0.00298 1.88966 A37 1.95299 0.00194 0.00000 0.00248 0.00271 1.95570 A38 1.96864 -0.00130 0.00000 -0.00289 -0.00292 1.96573 A39 1.82877 0.00037 0.00000 0.00229 0.00219 1.83095 A40 1.92124 0.00094 0.00000 0.00042 0.00024 1.92148 A41 1.89660 -0.00157 0.00000 0.00038 0.00043 1.89704 A42 1.89122 -0.00055 0.00000 -0.00270 -0.00267 1.88855 A43 1.85910 -0.00027 0.00000 -0.00338 -0.00279 1.85631 A44 2.36624 0.00496 0.00000 0.00652 0.00623 2.37247 A45 2.05677 -0.00471 0.00000 -0.00308 -0.00334 2.05343 A46 1.86806 0.00646 0.00000 0.00299 0.00287 1.87093 A47 1.85245 -0.00058 0.00000 0.00358 0.00356 1.85601 A48 2.37769 0.00533 0.00000 0.00429 0.00427 2.38196 A49 2.04962 -0.00486 0.00000 -0.00821 -0.00822 2.04141 D1 -1.07201 -0.00404 0.00000 -0.00446 -0.00452 -1.07653 D2 0.71465 -0.00770 0.00000 -0.00676 -0.00656 0.70809 D3 -3.03172 0.00233 0.00000 0.01175 0.01195 -3.01977 D4 2.00458 -0.00470 0.00000 -0.01853 -0.01870 1.98588 D5 -2.49194 -0.00835 0.00000 -0.02084 -0.02074 -2.51269 D6 0.04488 0.00168 0.00000 -0.00232 -0.00224 0.04264 D7 -0.13320 -0.00054 0.00000 -0.01510 -0.01521 -0.14841 D8 2.99737 -0.00048 0.00000 -0.01957 -0.01975 2.97762 D9 3.07233 0.00011 0.00000 -0.00110 -0.00106 3.07127 D10 -0.08028 0.00018 0.00000 -0.00557 -0.00560 -0.08589 D11 1.22340 -0.00001 0.00000 0.03797 0.03841 1.26181 D12 -2.23932 -0.00918 0.00000 -0.05702 -0.05583 -2.29515 D13 -0.55301 -0.00854 0.00000 0.00414 0.00382 -0.54920 D14 -0.85152 -0.00053 0.00000 0.03712 0.03761 -0.81391 D15 1.96895 -0.00970 0.00000 -0.05787 -0.05664 1.91231 D16 -2.62793 -0.00905 0.00000 0.00329 0.00301 -2.62492 D17 -2.87842 0.00114 0.00000 0.03615 0.03638 -2.84204 D18 -0.05795 -0.00803 0.00000 -0.05883 -0.05787 -0.11581 D19 1.62836 -0.00738 0.00000 0.00233 0.00178 1.63014 D20 -0.40067 0.00773 0.00000 0.01375 0.01379 -0.38688 D21 1.69609 0.00749 0.00000 0.01557 0.01549 1.71158 D22 -2.53412 0.00637 0.00000 0.01270 0.01268 -2.52144 D23 1.34675 0.00227 0.00000 0.00738 0.00755 1.35429 D24 -2.83967 0.00203 0.00000 0.00920 0.00925 -2.83043 D25 -0.78670 0.00091 0.00000 0.00633 0.00643 -0.78027 D26 -2.99279 -0.00259 0.00000 -0.00313 -0.00294 -2.99573 D27 -0.89603 -0.00283 0.00000 -0.00131 -0.00124 -0.89727 D28 1.15694 -0.00395 0.00000 -0.00418 -0.00405 1.15289 D29 -0.22995 -0.00034 0.00000 -0.04316 -0.04394 -0.27390 D30 2.80451 -0.00345 0.00000 -0.03858 -0.03970 2.76481 D31 -1.59343 0.00517 0.00000 -0.01092 -0.01159 -1.60502 D32 3.12216 0.00410 0.00000 0.02832 0.02938 -3.13164 D33 -0.12656 0.00099 0.00000 0.03290 0.03363 -0.09293 D34 1.75868 0.00961 0.00000 0.06057 0.06174 1.82042 D35 1.17330 -0.00475 0.00000 0.00151 0.00160 1.17490 D36 -2.07542 -0.00786 0.00000 0.00609 0.00584 -2.06958 D37 -0.19018 0.00076 0.00000 0.03375 0.03395 -0.15623 D38 -2.95348 0.00772 0.00000 0.06541 0.06363 -2.88984 D39 0.13484 0.00702 0.00000 0.06683 0.06589 0.20073 D40 -0.13152 -0.00125 0.00000 -0.02758 -0.02810 -0.15962 D41 2.95680 -0.00195 0.00000 -0.02615 -0.02584 2.93096 D42 1.82385 0.01020 0.00000 0.00809 0.00753 1.83139 D43 -1.37101 0.00950 0.00000 0.00951 0.00979 -1.36122 D44 1.24595 0.00366 0.00000 -0.00938 -0.00986 1.23609 D45 -0.70834 0.00811 0.00000 0.02586 0.02608 -0.68226 D46 -3.11778 -0.00207 0.00000 -0.01724 -0.01739 -3.13517 D47 -1.88443 0.00359 0.00000 -0.00485 -0.00526 -1.88969 D48 2.44446 0.00804 0.00000 0.03039 0.03068 2.47514 D49 0.03502 -0.00214 0.00000 -0.01271 -0.01279 0.02223 D50 -0.81001 -0.00182 0.00000 0.03435 0.03427 -0.77574 D51 1.21528 -0.00050 0.00000 0.03624 0.03633 1.25161 D52 -2.96279 -0.00303 0.00000 0.02302 0.02302 -2.93977 D53 2.53370 0.00516 0.00000 0.03288 0.03302 2.56673 D54 -1.72420 0.00648 0.00000 0.03477 0.03509 -1.68911 D55 0.38092 0.00395 0.00000 0.02156 0.02177 0.40269 D56 0.91691 0.00944 0.00000 0.06598 0.06614 0.98305 D57 2.94220 0.01075 0.00000 0.06787 0.06820 3.01040 D58 -1.23587 0.00823 0.00000 0.05466 0.05489 -1.18098 D59 0.34055 -0.00055 0.00000 -0.02702 -0.02758 0.31297 D60 -2.70552 0.00140 0.00000 -0.02181 -0.02181 -2.72732 D61 -3.00606 -0.00753 0.00000 -0.02638 -0.02713 -3.03319 D62 0.23107 -0.00558 0.00000 -0.02117 -0.02136 0.20970 D63 -1.52386 -0.01457 0.00000 -0.06811 -0.06844 -1.59230 D64 1.71326 -0.01262 0.00000 -0.06290 -0.06267 1.65060 D65 0.96830 -0.00698 0.00000 -0.01749 -0.01749 0.95081 D66 -3.13723 -0.00520 0.00000 -0.01721 -0.01731 3.12865 D67 -1.08367 -0.00631 0.00000 -0.02056 -0.02069 -1.10436 D68 -0.90090 -0.00282 0.00000 0.00036 0.00064 -0.90027 D69 1.27675 -0.00104 0.00000 0.00063 0.00082 1.27757 D70 -2.95288 -0.00215 0.00000 -0.00271 -0.00256 -2.95544 D71 -2.86484 0.00376 0.00000 0.02780 0.02800 -2.83684 D72 -0.68719 0.00554 0.00000 0.02807 0.02818 -0.65900 D73 1.36637 0.00443 0.00000 0.02473 0.02480 1.39117 D74 -0.41594 0.00005 0.00000 0.00215 0.00217 -0.41377 D75 -2.61967 -0.00042 0.00000 0.00376 0.00378 -2.61589 D76 1.59495 0.00064 0.00000 0.00657 0.00662 1.60157 D77 -2.53118 0.00160 0.00000 0.00341 0.00346 -2.52772 D78 1.54827 0.00114 0.00000 0.00502 0.00508 1.55335 D79 -0.52029 0.00219 0.00000 0.00783 0.00792 -0.51237 D80 1.68357 0.00243 0.00000 0.00696 0.00695 1.69052 D81 -0.52017 0.00196 0.00000 0.00857 0.00857 -0.51160 D82 -2.58873 0.00302 0.00000 0.01138 0.01141 -2.57732 D83 0.34711 0.00271 0.00000 0.01043 0.01061 0.35771 D84 -2.75232 0.00295 0.00000 0.00895 0.00849 -2.74383 D85 -0.42442 -0.00266 0.00000 0.00801 0.00847 -0.41595 D86 2.64276 -0.00357 0.00000 0.00461 0.00466 2.64743 Item Value Threshold Converged? Maximum Force 0.023937 0.000450 NO RMS Force 0.005244 0.000300 NO Maximum Displacement 0.136737 0.001800 NO RMS Displacement 0.030909 0.001200 NO Predicted change in Energy=-1.162308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560998 -0.838953 1.613245 2 6 0 1.474492 -1.376017 0.330657 3 6 0 -0.623217 -0.628629 -0.032536 4 6 0 1.455418 0.568976 1.738581 5 6 0 -0.605635 0.758751 -0.220977 6 6 0 1.454746 1.338385 0.567850 7 6 0 2.170800 -0.645387 -0.780244 8 6 0 2.413245 0.822027 -0.459178 9 6 0 -1.930353 -1.150672 -0.526622 10 8 0 -2.739292 -0.011778 -0.800341 11 6 0 -1.859473 1.102632 -0.960627 12 8 0 -2.237207 2.003990 -1.685427 13 8 0 -2.398525 -2.247734 -0.769573 14 1 0 1.631595 -1.474120 2.503418 15 1 0 1.433494 -2.459926 0.156745 16 1 0 1.362503 1.028134 2.728933 17 1 0 3.162532 -1.123586 -0.977823 18 1 0 1.541977 -0.749376 -1.699530 19 1 0 2.404053 1.425500 -1.396008 20 1 0 3.426509 0.924251 0.014101 21 1 0 1.380990 2.432248 0.617809 22 1 0 -0.627710 -0.804185 1.066927 23 1 0 -0.771810 1.165737 0.806700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393181 0.000000 3 C 2.742923 2.256298 0.000000 4 C 1.417435 2.401169 2.981918 0.000000 5 C 3.257503 3.031248 1.400229 2.850232 0.000000 6 C 2.417632 2.724818 2.923617 1.400929 2.281095 7 C 2.477521 1.500921 2.892383 2.886334 3.161166 8 C 2.789286 2.517239 3.392128 2.410728 3.028924 9 C 4.106791 3.518335 1.491729 4.421740 2.343969 10 O 5.000211 4.571245 2.334053 4.937508 2.341338 11 C 4.700446 4.350454 2.320980 4.308018 1.495810 12 O 5.778402 5.409784 3.502528 5.236275 2.521361 13 O 4.831180 4.119546 2.513253 5.392362 3.543213 14 H 1.095824 2.180641 3.497155 2.188666 4.172917 15 H 2.182934 1.098537 2.760351 3.417153 3.828917 16 H 2.184073 3.397677 3.783340 1.095562 3.556417 17 H 3.059340 2.150656 3.933249 3.627376 4.279614 18 H 3.314040 2.125769 2.735236 3.683226 3.012110 19 H 3.859287 3.419643 3.904212 3.385143 3.299012 20 H 3.024281 3.033448 4.337498 2.642962 4.042380 21 H 3.424041 3.820221 3.716015 2.175650 2.729622 22 H 2.256129 2.299639 1.113400 2.583818 2.025328 23 H 3.179826 3.425348 1.986491 2.486981 1.117753 6 7 8 9 10 6 C 0.000000 7 C 2.503086 0.000000 8 C 1.496707 1.521567 0.000000 9 C 4.341909 4.139938 4.771052 0.000000 10 O 4.613549 4.950844 5.230703 1.423511 0.000000 11 C 3.657304 4.396727 4.311185 2.295815 1.428874 12 O 4.376163 5.221980 4.952517 3.374742 2.258050 13 O 5.431081 4.842143 5.716022 1.217273 2.261983 14 H 3.418755 3.429282 3.828870 4.687562 5.670795 15 H 3.820553 2.171202 3.480013 3.673772 4.931692 16 H 2.185188 3.970936 3.363122 5.117493 5.510165 17 H 3.371489 1.118591 2.148449 5.112905 6.008256 18 H 3.083402 1.118624 2.183321 3.686981 4.436424 19 H 2.183005 2.173050 1.114413 5.116598 5.373507 20 H 2.089496 2.161377 1.123008 5.770065 6.289401 21 H 1.097485 3.471338 2.195054 5.011191 4.996112 22 H 3.029242 3.356920 3.771070 2.087183 2.928033 23 H 2.245977 3.802304 3.444584 2.913026 2.800019 11 12 13 14 15 11 C 0.000000 12 O 1.216743 0.000000 13 O 3.398828 4.352237 0.000000 14 H 5.552190 6.679169 5.249077 0.000000 15 H 4.978351 6.065822 3.948096 2.553024 0.000000 16 H 4.898932 5.778995 6.092305 2.526766 4.334484 17 H 5.493349 6.280097 5.677361 3.819121 2.462239 18 H 3.942814 4.675838 4.317111 4.265918 2.526560 19 H 4.297843 4.686118 6.078636 4.920367 4.295296 20 H 5.378059 6.010982 6.678821 3.894945 3.930026 21 H 3.841867 4.310412 6.173475 4.344887 4.914133 22 H 3.043710 4.248739 2.931271 2.759851 2.796153 23 H 2.076159 3.010109 4.096659 3.952728 4.293162 16 17 18 19 20 16 H 0.000000 17 H 4.648660 0.000000 18 H 4.775253 1.813034 0.000000 19 H 4.272922 2.692213 2.359108 0.000000 20 H 3.411923 2.290684 3.047789 1.812478 0.000000 21 H 2.535493 4.285311 3.939380 2.472986 2.612023 22 H 3.174997 4.318444 3.516224 4.497681 4.531294 23 H 2.875623 4.889230 3.911836 3.873694 4.279300 21 22 23 21 H 0.000000 22 H 3.835503 0.000000 23 H 2.504851 1.992254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157219 1.048075 -0.927494 2 6 0 1.647161 1.333432 0.337166 3 6 0 -0.444527 0.646815 -0.157082 4 6 0 2.114814 -0.301796 -1.357810 5 6 0 -0.474185 -0.749798 -0.253183 6 6 0 1.737488 -1.279997 -0.428643 7 6 0 1.947166 0.366366 1.445113 8 6 0 2.298477 -1.023440 0.935029 9 6 0 -1.847307 1.135617 -0.020941 10 8 0 -2.688252 0.011619 -0.257212 11 6 0 -1.897639 -1.159520 -0.044971 12 8 0 -2.482662 -2.160867 0.323155 13 8 0 -2.381814 2.189876 0.269911 14 1 0 2.509724 1.837138 -1.601250 15 1 0 1.538863 2.364537 0.700316 16 1 0 2.358366 -0.556924 -2.395041 17 1 0 2.813050 0.742590 2.045068 18 1 0 1.049601 0.326751 2.111542 19 1 0 1.988227 -1.793759 1.678176 20 1 0 3.412163 -1.088671 0.806205 21 1 0 1.696741 -2.338291 -0.716438 22 1 0 -0.088787 1.029707 -1.140190 23 1 0 -0.288108 -0.942622 -1.338340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3047080 0.6139622 0.5013353 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 450.6007044707 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.780881408714E-01 A.U. after 16 cycles Convg = 0.8993D-08 -V/T = 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.73D-01 Max=6.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.05D-02 Max=7.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.77D-02 Max=2.90D-01 LinEq1: Iter= 3 NonCon= 72 RMS=5.05D-03 Max=6.75D-02 LinEq1: Iter= 4 NonCon= 72 RMS=9.92D-04 Max=7.00D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.87D-04 Max=1.56D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.70D-05 Max=4.26D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.56D-06 Max=1.30D-04 LinEq1: Iter= 8 NonCon= 71 RMS=1.77D-06 Max=2.97D-05 LinEq1: Iter= 9 NonCon= 30 RMS=4.57D-07 Max=7.93D-06 LinEq1: Iter= 10 NonCon= 3 RMS=8.44D-08 Max=8.26D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.46D-08 Max=1.23D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.37D-09 Max=2.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 114.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001391419 0.018116942 -0.003155553 2 6 0.023311933 -0.000362989 -0.009158861 3 6 -0.014014706 -0.011938062 0.044349304 4 6 -0.001449096 -0.013970379 -0.005579160 5 6 -0.026588983 0.008529662 0.039128563 6 6 0.025510740 -0.002031965 0.003337355 7 6 -0.014378817 0.004495035 0.000926850 8 6 -0.012710442 -0.004813292 -0.006386499 9 6 0.010787316 0.000989129 -0.032419701 10 8 0.008507622 -0.002563065 -0.009253635 11 6 0.014129449 -0.006419248 -0.028518485 12 8 -0.004782767 0.000441558 0.008857677 13 8 -0.003823571 0.003950971 0.006648802 14 1 -0.005943683 -0.001082079 0.001564371 15 1 -0.008833138 -0.001910712 0.002664065 16 1 -0.005092418 0.000475350 0.000975887 17 1 0.001063024 -0.004091817 -0.000029769 18 1 0.001048963 0.001220287 -0.004208993 19 1 -0.001647241 0.002057207 -0.001673370 20 1 0.004217629 0.001718106 -0.002182544 21 1 -0.010327201 0.001163172 -0.001844140 22 1 0.008411727 -0.021655914 0.000463569 23 1 0.013995077 0.027682103 -0.004505734 ------------------------------------------------------------------- Cartesian Forces: Max 0.044349304 RMS 0.012829475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018108423 RMS 0.004494717 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11919 -0.00515 0.00094 0.00190 0.00475 Eigenvalues --- 0.00863 0.01083 0.01154 0.01237 0.01666 Eigenvalues --- 0.01934 0.02012 0.02586 0.02803 0.03344 Eigenvalues --- 0.03354 0.03494 0.03591 0.03710 0.03805 Eigenvalues --- 0.03974 0.04398 0.04421 0.04799 0.05260 Eigenvalues --- 0.06002 0.06891 0.07517 0.07705 0.08195 Eigenvalues --- 0.09454 0.10287 0.11030 0.11116 0.11274 Eigenvalues --- 0.13016 0.15598 0.15843 0.18498 0.26624 Eigenvalues --- 0.30531 0.30854 0.31185 0.31862 0.32517 Eigenvalues --- 0.32654 0.32757 0.35089 0.35644 0.35883 Eigenvalues --- 0.35937 0.36658 0.36703 0.37437 0.39705 Eigenvalues --- 0.39863 0.41708 0.47600 0.51246 0.60695 Eigenvalues --- 0.66006 1.17391 1.185051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R2 D31 R10 1 0.57690 0.56255 0.15920 0.15270 -0.15080 A12 R1 D34 A23 D35 1 -0.14915 -0.14616 0.13687 -0.13634 -0.13440 RFO step: Lambda0=1.323618456D-06 Lambda=-4.03241744D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.03035951 RMS(Int)= 0.00106294 Iteration 2 RMS(Cart)= 0.00096052 RMS(Int)= 0.00058558 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00058558 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 0.00355 0.00000 -0.00158 -0.00232 2.63041 R2 2.67856 -0.00300 0.00000 -0.00433 -0.00491 2.67365 R3 2.07081 0.00152 0.00000 0.00143 0.00143 2.07223 R4 4.26379 -0.01016 0.00000 0.02763 0.02742 4.29121 R5 2.83633 -0.00236 0.00000 -0.00354 -0.00305 2.83328 R6 2.07593 0.00179 0.00000 0.00044 0.00044 2.07638 R7 2.64605 0.01811 0.00000 0.00234 0.00300 2.64905 R8 2.81896 -0.00096 0.00000 -0.00271 -0.00299 2.81596 R9 2.10402 0.00384 0.00000 -0.00271 -0.00271 2.10131 R10 2.64737 0.00185 0.00000 0.00119 0.00139 2.64876 R11 2.07031 0.00151 0.00000 0.00139 0.00139 2.07170 R12 4.31065 -0.00853 0.00000 -0.06789 -0.06722 4.24343 R13 2.82667 -0.00139 0.00000 -0.00154 -0.00119 2.82548 R14 2.11225 0.00386 0.00000 -0.00035 -0.00035 2.11189 R15 2.82837 -0.00090 0.00000 -0.00102 -0.00134 2.82703 R16 2.07395 0.00177 0.00000 0.00095 0.00095 2.07489 R17 2.87535 -0.00223 0.00000 -0.00255 -0.00263 2.87271 R18 2.11383 0.00270 0.00000 0.00269 0.00269 2.11652 R19 2.11389 0.00276 0.00000 0.00211 0.00211 2.11600 R20 2.10593 0.00253 0.00000 0.00207 0.00207 2.10800 R21 2.12218 0.00304 0.00000 0.00223 0.00223 2.12441 R22 2.69005 -0.00173 0.00000 0.00119 0.00043 2.69048 R23 2.30031 -0.00342 0.00000 -0.00052 -0.00052 2.29979 R24 2.70018 -0.00212 0.00000 -0.00270 -0.00238 2.69780 R25 2.29931 -0.00346 0.00000 -0.00043 -0.00043 2.29888 A1 2.04844 0.00150 0.00000 0.00478 0.00425 2.05269 A2 2.12752 -0.00093 0.00000 -0.00319 -0.00291 2.12460 A3 2.10448 -0.00062 0.00000 -0.00193 -0.00168 2.10279 A4 1.64910 -0.00354 0.00000 -0.00805 -0.00757 1.64153 A5 2.05435 0.00141 0.00000 0.00786 0.00782 2.06217 A6 2.12754 0.00300 0.00000 0.00942 0.00915 2.13668 A7 1.72230 -0.00130 0.00000 -0.01787 -0.01858 1.70372 A8 1.84072 -0.00323 0.00000 -0.01112 -0.01088 1.82983 A9 1.96107 0.00012 0.00000 0.00303 0.00261 1.96369 A10 1.91579 -0.00205 0.00000 -0.02052 -0.01975 1.89605 A11 2.42198 0.00266 0.00000 0.01838 0.01640 2.43838 A12 1.36185 -0.00447 0.00000 -0.02454 -0.02376 1.33809 A13 1.88933 -0.00286 0.00000 -0.00348 -0.00260 1.88673 A14 1.86416 0.00803 0.00000 0.02688 0.02618 1.89034 A15 1.84248 0.00441 0.00000 0.01858 0.01846 1.86094 A16 2.06198 0.00025 0.00000 0.00258 0.00303 2.06501 A17 2.09734 0.00016 0.00000 -0.00029 -0.00054 2.09679 A18 2.12376 -0.00041 0.00000 -0.00245 -0.00271 2.12105 A19 1.78910 -0.00020 0.00000 0.03193 0.03068 1.81978 A20 1.85856 -0.00179 0.00000 0.00312 0.00172 1.86028 A21 1.80819 0.01019 0.00000 0.03224 0.03218 1.84037 A22 2.62541 0.00134 0.00000 -0.04504 -0.04522 2.58019 A23 1.29098 -0.00588 0.00000 0.01457 0.01522 1.30620 A24 1.81966 0.00376 0.00000 0.01270 0.01396 1.83362 A25 1.72123 -0.00279 0.00000 -0.01244 -0.01238 1.70885 A26 1.96455 0.00292 0.00000 0.00714 0.00703 1.97157 A27 2.10527 0.00297 0.00000 0.00695 0.00650 2.11178 A28 1.82708 -0.00340 0.00000 -0.00100 -0.00046 1.82661 A29 1.78064 -0.00324 0.00000 -0.00779 -0.00811 1.77252 A30 2.00218 0.00044 0.00000 0.00038 0.00056 2.00275 A31 1.96840 0.00137 0.00000 0.00365 0.00381 1.97221 A32 1.91128 -0.00176 0.00000 -0.00405 -0.00414 1.90713 A33 1.87781 0.00108 0.00000 0.00342 0.00341 1.88122 A34 1.88419 0.00019 0.00000 0.00212 0.00213 1.88632 A35 1.93118 -0.00043 0.00000 -0.00164 -0.00176 1.92942 A36 1.88966 -0.00054 0.00000 -0.00391 -0.00388 1.88578 A37 1.95570 0.00151 0.00000 0.00266 0.00212 1.95782 A38 1.96573 -0.00112 0.00000 -0.00316 -0.00303 1.96269 A39 1.83095 0.00043 0.00000 0.00276 0.00294 1.83389 A40 1.92148 0.00077 0.00000 0.00101 0.00141 1.92289 A41 1.89704 -0.00119 0.00000 -0.00063 -0.00074 1.89630 A42 1.88855 -0.00053 0.00000 -0.00273 -0.00281 1.88574 A43 1.85631 -0.00024 0.00000 0.00135 0.00120 1.85751 A44 2.37247 0.00386 0.00000 0.00439 0.00446 2.37692 A45 2.05343 -0.00364 0.00000 -0.00577 -0.00573 2.04770 A46 1.87093 0.00487 0.00000 0.00197 0.00193 1.87286 A47 1.85601 -0.00040 0.00000 -0.00359 -0.00310 1.85292 A48 2.38196 0.00406 0.00000 0.00495 0.00472 2.38669 A49 2.04141 -0.00376 0.00000 -0.00179 -0.00197 2.03944 D1 -1.07653 -0.00324 0.00000 -0.00541 -0.00493 -1.08146 D2 0.70809 -0.00642 0.00000 -0.02882 -0.02901 0.67908 D3 -3.01977 0.00220 0.00000 0.01073 0.01077 -3.00900 D4 1.98588 -0.00414 0.00000 -0.01035 -0.00991 1.97597 D5 -2.51269 -0.00732 0.00000 -0.03377 -0.03399 -2.54667 D6 0.04264 0.00130 0.00000 0.00579 0.00579 0.04843 D7 -0.14841 -0.00053 0.00000 0.01173 0.01190 -0.13651 D8 2.97762 -0.00082 0.00000 0.00021 0.00022 2.97784 D9 3.07127 0.00037 0.00000 0.01668 0.01688 3.08815 D10 -0.08589 0.00008 0.00000 0.00516 0.00520 -0.08069 D11 1.26181 0.00007 0.00000 -0.03576 -0.03579 1.22603 D12 -2.29515 -0.00901 0.00000 -0.05982 -0.06027 -2.35541 D13 -0.54920 -0.00737 0.00000 -0.05940 -0.05939 -0.60859 D14 -0.81391 -0.00038 0.00000 -0.03896 -0.03917 -0.85309 D15 1.91231 -0.00946 0.00000 -0.06302 -0.06365 1.84866 D16 -2.62492 -0.00782 0.00000 -0.06260 -0.06278 -2.68770 D17 -2.84204 0.00098 0.00000 -0.03198 -0.03192 -2.87396 D18 -0.11581 -0.00810 0.00000 -0.05604 -0.05640 -0.17221 D19 1.63014 -0.00646 0.00000 -0.05562 -0.05553 1.57461 D20 -0.38688 0.00641 0.00000 0.02103 0.02098 -0.36590 D21 1.71158 0.00633 0.00000 0.02330 0.02330 1.73489 D22 -2.52144 0.00533 0.00000 0.01838 0.01835 -2.50309 D23 1.35429 0.00194 0.00000 0.00366 0.00363 1.35793 D24 -2.83043 0.00185 0.00000 0.00593 0.00596 -2.82447 D25 -0.78027 0.00086 0.00000 0.00101 0.00101 -0.77926 D26 -2.99573 -0.00231 0.00000 -0.01681 -0.01695 -3.01269 D27 -0.89727 -0.00240 0.00000 -0.01454 -0.01463 -0.91190 D28 1.15289 -0.00339 0.00000 -0.01946 -0.01958 1.13331 D29 -0.27390 -0.00053 0.00000 0.03396 0.03513 -0.23877 D30 2.76481 -0.00366 0.00000 -0.02097 -0.02279 2.74202 D31 -1.60502 0.00392 0.00000 0.00709 0.00672 -1.59830 D32 -3.13164 0.00432 0.00000 0.04343 0.04519 -3.08646 D33 -0.09293 0.00119 0.00000 -0.01151 -0.01273 -0.10567 D34 1.82042 0.00876 0.00000 0.01655 0.01678 1.83720 D35 1.17490 -0.00334 0.00000 0.01051 0.01185 1.18675 D36 -2.06958 -0.00647 0.00000 -0.04443 -0.04607 -2.11564 D37 -0.15623 0.00111 0.00000 -0.01637 -0.01655 -0.17278 D38 -2.88984 0.00762 0.00000 0.03688 0.03842 -2.85142 D39 0.20073 0.00711 0.00000 0.03602 0.03648 0.23721 D40 -0.15962 -0.00126 0.00000 0.01037 0.01139 -0.14822 D41 2.93096 -0.00178 0.00000 0.00950 0.00945 2.94041 D42 1.83139 0.00878 0.00000 0.04862 0.04957 1.88096 D43 -1.36122 0.00826 0.00000 0.04775 0.04763 -1.31360 D44 1.23609 0.00255 0.00000 0.00561 0.00585 1.24194 D45 -0.68226 0.00685 0.00000 0.01069 0.01040 -0.67186 D46 -3.13517 -0.00220 0.00000 -0.00979 -0.01013 3.13789 D47 -1.88969 0.00283 0.00000 0.01730 0.01768 -1.87201 D48 2.47514 0.00713 0.00000 0.02237 0.02223 2.49737 D49 0.02223 -0.00192 0.00000 0.00190 0.00170 0.02394 D50 -0.77574 -0.00124 0.00000 -0.02854 -0.02948 -0.80522 D51 1.25161 -0.00013 0.00000 -0.02571 -0.02656 1.22505 D52 -2.93977 -0.00237 0.00000 -0.02899 -0.02954 -2.96931 D53 2.56673 0.00552 0.00000 0.06345 0.06203 2.62876 D54 -1.68911 0.00663 0.00000 0.06629 0.06495 -1.62416 D55 0.40269 0.00440 0.00000 0.06301 0.06197 0.46466 D56 0.98305 0.00854 0.00000 -0.00004 0.00005 0.98310 D57 3.01040 0.00966 0.00000 0.00279 0.00297 3.01337 D58 -1.18098 0.00742 0.00000 -0.00049 -0.00001 -1.18099 D59 0.31297 -0.00081 0.00000 0.00857 0.00953 0.32249 D60 -2.72732 0.00086 0.00000 0.01447 0.01425 -2.71307 D61 -3.03319 -0.00760 0.00000 -0.08389 -0.08167 -3.11487 D62 0.20970 -0.00593 0.00000 -0.07799 -0.07695 0.13275 D63 -1.59230 -0.01293 0.00000 -0.03339 -0.03276 -1.62506 D64 1.65060 -0.01126 0.00000 -0.02750 -0.02803 1.62256 D65 0.95081 -0.00598 0.00000 -0.01758 -0.01774 0.93307 D66 3.12865 -0.00463 0.00000 -0.01661 -0.01657 3.11208 D67 -1.10436 -0.00559 0.00000 -0.01985 -0.01973 -1.12409 D68 -0.90027 -0.00219 0.00000 -0.00556 -0.00598 -0.90625 D69 1.27757 -0.00085 0.00000 -0.00458 -0.00481 1.27276 D70 -2.95544 -0.00180 0.00000 -0.00782 -0.00796 -2.96340 D71 -2.83684 0.00349 0.00000 0.00414 0.00370 -2.83314 D72 -0.65900 0.00483 0.00000 0.00512 0.00488 -0.65413 D73 1.39117 0.00388 0.00000 0.00188 0.00172 1.39289 D74 -0.41377 0.00006 0.00000 0.00126 0.00130 -0.41248 D75 -2.61589 -0.00019 0.00000 0.00264 0.00261 -2.61328 D76 1.60157 0.00072 0.00000 0.00575 0.00564 1.60722 D77 -2.52772 0.00127 0.00000 0.00259 0.00261 -2.52510 D78 1.55335 0.00102 0.00000 0.00397 0.00393 1.55728 D79 -0.51237 0.00193 0.00000 0.00707 0.00696 -0.50541 D80 1.69052 0.00207 0.00000 0.00699 0.00704 1.69756 D81 -0.51160 0.00182 0.00000 0.00837 0.00835 -0.50324 D82 -2.57732 0.00272 0.00000 0.01148 0.01139 -2.56593 D83 0.35771 0.00219 0.00000 -0.00397 -0.00444 0.35328 D84 -2.74383 0.00236 0.00000 -0.00359 -0.00323 -2.74705 D85 -0.41595 -0.00177 0.00000 -0.00184 -0.00236 -0.41831 D86 2.64743 -0.00257 0.00000 -0.00591 -0.00551 2.64191 Item Value Threshold Converged? Maximum Force 0.018108 0.000450 NO RMS Force 0.004495 0.000300 NO Maximum Displacement 0.143439 0.001800 NO RMS Displacement 0.030318 0.001200 NO Predicted change in Energy=-1.090743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567360 -0.827779 1.626927 2 6 0 1.492491 -1.381578 0.352078 3 6 0 -0.624366 -0.647576 -0.017697 4 6 0 1.454445 0.578100 1.738789 5 6 0 -0.595169 0.745612 -0.170225 6 6 0 1.442650 1.339871 0.562257 7 6 0 2.156097 -0.651114 -0.776626 8 6 0 2.384754 0.821787 -0.477957 9 6 0 -1.922356 -1.145016 -0.554637 10 8 0 -2.711737 0.007123 -0.831210 11 6 0 -1.819715 1.116012 -0.944086 12 8 0 -2.167770 2.029720 -1.667902 13 8 0 -2.400485 -2.229382 -0.831449 14 1 0 1.630489 -1.453950 2.524929 15 1 0 1.447888 -2.466292 0.182661 16 1 0 1.353094 1.045396 2.725312 17 1 0 3.150474 -1.121458 -0.987398 18 1 0 1.514990 -0.772691 -1.686580 19 1 0 2.346588 1.416033 -1.421231 20 1 0 3.409152 0.943187 -0.031116 21 1 0 1.353365 2.433648 0.597704 22 1 0 -0.619851 -0.880090 1.069679 23 1 0 -0.762259 1.160706 0.853852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391955 0.000000 3 C 2.746075 2.270810 0.000000 4 C 1.414835 2.400990 2.984792 0.000000 5 C 3.222087 3.025898 1.401817 2.805942 0.000000 6 C 2.418219 2.730008 2.925551 1.401665 2.245524 7 C 2.480905 1.499308 2.882180 2.886277 3.144524 8 C 2.796379 2.517917 3.380188 2.416365 2.996738 9 C 4.127709 3.541084 1.490144 4.430770 2.341724 10 O 5.005015 4.583033 2.333999 4.928284 2.337119 11 C 4.675544 4.346113 2.323209 4.267000 1.495182 12 O 5.742160 5.395811 3.503311 5.180076 2.522904 13 O 4.873592 4.156293 2.513743 5.417432 3.542171 14 H 1.096578 2.178432 3.492787 2.185918 4.129828 15 H 2.187442 1.098771 2.764436 3.419050 3.822949 16 H 2.182004 3.397333 3.781613 1.096296 3.502818 17 H 3.070373 2.147269 3.926105 3.632782 4.264218 18 H 3.314379 2.127763 2.716187 3.682588 3.009543 19 H 3.864345 3.420634 3.880073 3.388773 3.266254 20 H 3.045920 3.037261 4.335894 2.662092 4.011605 21 H 3.426660 3.825655 3.712691 2.180676 2.689974 22 H 2.257688 2.286577 1.111966 2.622352 2.044719 23 H 3.158931 3.434950 2.012087 2.456893 1.117567 6 7 8 9 10 6 C 0.000000 7 C 2.503126 0.000000 8 C 1.495999 1.520173 0.000000 9 C 4.329594 4.114244 4.735545 0.000000 10 O 4.580054 4.912440 5.173266 1.423741 0.000000 11 C 3.600306 4.354062 4.240448 2.296618 1.427613 12 O 4.299375 5.164985 4.858039 3.373208 2.255405 13 O 5.426940 4.822487 5.686220 1.216997 2.258060 14 H 3.419475 3.438180 3.842554 4.711887 5.679202 15 H 3.825049 2.171788 3.482183 3.694310 4.944511 16 H 2.184845 3.973227 3.372722 5.126845 5.499973 17 H 3.372867 1.120014 2.149897 5.091310 5.971901 18 H 3.086328 1.119739 2.181656 3.638031 4.382349 19 H 2.181085 2.173684 1.115505 5.053102 5.283919 20 H 2.092028 2.160492 1.124187 5.749752 6.243528 21 H 1.097987 3.471155 2.195200 4.986489 4.945186 22 H 3.072396 3.341731 3.784073 2.098835 2.962517 23 H 2.231312 3.802362 3.433987 2.940411 2.823234 11 12 13 14 15 11 C 0.000000 12 O 1.216517 0.000000 13 O 3.397300 4.346695 0.000000 14 H 5.526543 6.643987 5.302388 0.000000 15 H 4.977920 6.059017 3.986793 2.558202 0.000000 16 H 4.851410 5.715392 6.120790 2.522664 4.336590 17 H 5.450772 6.219061 5.662593 3.841529 2.465039 18 H 3.903685 4.627805 4.264287 4.267818 2.523262 19 H 4.204255 4.562552 6.014283 4.931713 4.295647 20 H 5.310784 5.912840 6.667654 3.929794 3.939138 21 H 3.765861 4.206485 6.154487 4.347921 4.918395 22 H 3.078854 4.284553 2.933519 2.740639 2.752887 23 H 2.086334 3.014944 4.125133 3.918440 4.300042 16 17 18 19 20 16 H 0.000000 17 H 4.659404 0.000000 18 H 4.774562 1.812540 0.000000 19 H 4.279980 2.696907 2.356370 0.000000 20 H 3.440308 2.290010 3.045102 1.812470 0.000000 21 H 2.540465 4.287298 3.940138 2.469440 2.615942 22 H 3.215762 4.301764 3.487986 4.502952 4.557297 23 H 2.826726 4.889575 3.921439 3.860845 4.269796 21 22 23 21 H 0.000000 22 H 3.885511 0.000000 23 H 2.482308 2.057111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169348 1.031888 -0.937697 2 6 0 1.662873 1.348679 0.319549 3 6 0 -0.446050 0.672225 -0.181878 4 6 0 2.117213 -0.322530 -1.343397 5 6 0 -0.453612 -0.725113 -0.293589 6 6 0 1.718669 -1.283183 -0.403732 7 6 0 1.915944 0.391905 1.445809 8 6 0 2.249109 -1.012452 0.968621 9 6 0 -1.854794 1.131723 -0.024295 10 8 0 -2.677637 -0.008307 -0.248565 11 6 0 -1.862852 -1.164660 -0.056078 12 8 0 -2.423672 -2.174800 0.324727 13 8 0 -2.410909 2.171609 0.276463 14 1 0 2.523974 1.806207 -1.628460 15 1 0 1.551085 2.385559 0.665497 16 1 0 2.359631 -0.597344 -2.376633 17 1 0 2.775594 0.763296 2.060222 18 1 0 1.004375 0.380145 2.095977 19 1 0 1.902358 -1.764936 1.715538 20 1 0 3.365511 -1.104597 0.874001 21 1 0 1.659377 -2.346193 -0.672188 22 1 0 -0.078192 1.097354 -1.141260 23 1 0 -0.261046 -0.938401 -1.373580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013896 0.6203544 0.5058773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.1544997241 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.671821565811E-01 A.U. after 14 cycles Convg = 0.8823D-08 -V/T = 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.71D-01 Max=5.98D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.97D-02 Max=7.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.73D-02 Max=2.82D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.95D-03 Max=6.69D-02 LinEq1: Iter= 4 NonCon= 72 RMS=9.70D-04 Max=6.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.79D-04 Max=1.53D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.31D-05 Max=3.59D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.58D-06 Max=1.18D-04 LinEq1: Iter= 8 NonCon= 69 RMS=1.70D-06 Max=2.08D-05 LinEq1: Iter= 9 NonCon= 26 RMS=3.69D-07 Max=3.85D-06 LinEq1: Iter= 10 NonCon= 3 RMS=6.50D-08 Max=4.39D-07 LinEq1: Iter= 11 NonCon= 0 RMS=9.72D-09 Max=7.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 113.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000890777 0.015486140 -0.003021079 2 6 0.021455159 0.000731863 -0.010137888 3 6 -0.014266716 -0.010053832 0.044227824 4 6 -0.000485129 -0.011717980 -0.004736845 5 6 -0.025244773 0.008465256 0.038839809 6 6 0.022760293 -0.002324434 0.001138424 7 6 -0.012657120 0.002916935 0.000132326 8 6 -0.010577062 -0.003796175 -0.005276805 9 6 0.011446086 0.003025915 -0.031526728 10 8 0.007544003 -0.002220003 -0.009267349 11 6 0.013919097 -0.007971968 -0.026691627 12 8 -0.004684133 0.001389758 0.008353881 13 8 -0.003717187 0.002678014 0.006603086 14 1 -0.005484234 -0.000890404 0.001226195 15 1 -0.008040764 -0.001595538 0.003320012 16 1 -0.004564788 0.000319544 0.000721993 17 1 0.000738624 -0.003436795 0.000008650 18 1 0.001123832 0.000990478 -0.003531711 19 1 -0.001668512 0.001554723 -0.001268993 20 1 0.003401633 0.001652377 -0.002317638 21 1 -0.009160687 0.000659277 -0.000928787 22 1 0.006982247 -0.019558213 -0.001265884 23 1 0.012070908 0.023695063 -0.004600866 ------------------------------------------------------------------- Cartesian Forces: Max 0.044227824 RMS 0.012123167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013752513 RMS 0.003952705 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11863 -0.00411 0.00057 0.00188 0.00478 Eigenvalues --- 0.00869 0.01079 0.01139 0.01251 0.01680 Eigenvalues --- 0.01933 0.01987 0.02560 0.02771 0.03272 Eigenvalues --- 0.03388 0.03506 0.03605 0.03706 0.03915 Eigenvalues --- 0.03973 0.04368 0.04449 0.04778 0.05211 Eigenvalues --- 0.06226 0.06907 0.07556 0.07747 0.08237 Eigenvalues --- 0.09494 0.10256 0.11061 0.11150 0.11306 Eigenvalues --- 0.13047 0.15608 0.15850 0.18492 0.26592 Eigenvalues --- 0.30770 0.30886 0.31318 0.31839 0.32349 Eigenvalues --- 0.32581 0.32927 0.35086 0.35614 0.35811 Eigenvalues --- 0.36042 0.36632 0.36712 0.37687 0.39755 Eigenvalues --- 0.39946 0.41786 0.47816 0.51395 0.60495 Eigenvalues --- 0.66037 1.17631 1.187411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R2 D31 R10 1 0.57789 0.55833 0.15705 0.15538 -0.15291 A12 R1 A23 D34 D35 1 -0.14620 -0.14339 -0.14095 0.13920 -0.13723 RFO step: Lambda0=3.186446284D-07 Lambda=-3.77936962D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.03043413 RMS(Int)= 0.00096607 Iteration 2 RMS(Cart)= 0.00093257 RMS(Int)= 0.00054775 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00054774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63041 0.00313 0.00000 -0.00218 -0.00284 2.62757 R2 2.67365 -0.00217 0.00000 -0.00309 -0.00366 2.66999 R3 2.07223 0.00120 0.00000 0.00116 0.00116 2.07339 R4 4.29121 -0.00843 0.00000 0.03278 0.03249 4.32370 R5 2.83328 -0.00190 0.00000 -0.00309 -0.00267 2.83061 R6 2.07638 0.00139 0.00000 0.00033 0.00033 2.07671 R7 2.64905 0.01375 0.00000 0.00113 0.00193 2.65098 R8 2.81596 -0.00079 0.00000 -0.00286 -0.00313 2.81283 R9 2.10131 0.00288 0.00000 -0.00301 -0.00301 2.09830 R10 2.64876 0.00145 0.00000 0.00110 0.00122 2.64998 R11 2.07170 0.00121 0.00000 0.00118 0.00118 2.07288 R12 4.24343 -0.00729 0.00000 -0.06446 -0.06377 4.17966 R13 2.82548 -0.00113 0.00000 -0.00057 -0.00018 2.82531 R14 2.11189 0.00278 0.00000 -0.00066 -0.00066 2.11123 R15 2.82703 -0.00059 0.00000 -0.00052 -0.00075 2.82628 R16 2.07489 0.00137 0.00000 0.00090 0.00090 2.07579 R17 2.87271 -0.00167 0.00000 -0.00201 -0.00204 2.87067 R18 2.11652 0.00210 0.00000 0.00221 0.00221 2.11873 R19 2.11600 0.00212 0.00000 0.00167 0.00167 2.11767 R20 2.10800 0.00196 0.00000 0.00167 0.00167 2.10967 R21 2.12441 0.00236 0.00000 0.00170 0.00170 2.12610 R22 2.69048 -0.00112 0.00000 0.00156 0.00077 2.69125 R23 2.29979 -0.00243 0.00000 -0.00027 -0.00027 2.29952 R24 2.69780 -0.00173 0.00000 -0.00263 -0.00242 2.69538 R25 2.29888 -0.00259 0.00000 -0.00026 -0.00026 2.29863 A1 2.05269 0.00121 0.00000 0.00425 0.00381 2.05650 A2 2.12460 -0.00079 0.00000 -0.00261 -0.00238 2.12222 A3 2.10279 -0.00049 0.00000 -0.00193 -0.00173 2.10107 A4 1.64153 -0.00283 0.00000 -0.00727 -0.00689 1.63465 A5 2.06217 0.00117 0.00000 0.00762 0.00759 2.06976 A6 2.13668 0.00241 0.00000 0.00805 0.00776 2.14445 A7 1.70372 -0.00141 0.00000 -0.01945 -0.02010 1.68363 A8 1.82983 -0.00277 0.00000 -0.00921 -0.00896 1.82087 A9 1.96369 0.00008 0.00000 0.00261 0.00225 1.96593 A10 1.89605 -0.00150 0.00000 -0.01699 -0.01630 1.87975 A11 2.43838 0.00141 0.00000 0.01404 0.01218 2.45056 A12 1.33809 -0.00324 0.00000 -0.02528 -0.02458 1.31351 A13 1.88673 -0.00226 0.00000 -0.00261 -0.00176 1.88497 A14 1.89034 0.00694 0.00000 0.02607 0.02543 1.91577 A15 1.86094 0.00382 0.00000 0.01867 0.01849 1.87943 A16 2.06501 0.00015 0.00000 0.00237 0.00275 2.06777 A17 2.09679 0.00019 0.00000 -0.00047 -0.00069 2.09611 A18 2.12105 -0.00036 0.00000 -0.00220 -0.00243 2.11862 A19 1.81978 0.00005 0.00000 0.02803 0.02659 1.84637 A20 1.86028 -0.00126 0.00000 0.00209 0.00059 1.86088 A21 1.84037 0.00892 0.00000 0.03003 0.02985 1.87022 A22 2.58019 0.00012 0.00000 -0.04594 -0.04611 2.53408 A23 1.30620 -0.00459 0.00000 0.02047 0.02110 1.32730 A24 1.83362 0.00307 0.00000 0.01198 0.01324 1.84686 A25 1.70885 -0.00240 0.00000 -0.01066 -0.01051 1.69833 A26 1.97157 0.00250 0.00000 0.00614 0.00603 1.97761 A27 2.11178 0.00243 0.00000 0.00516 0.00476 2.11654 A28 1.82661 -0.00303 0.00000 0.00128 0.00171 1.82833 A29 1.77252 -0.00270 0.00000 -0.00735 -0.00770 1.76482 A30 2.00275 0.00036 0.00000 -0.00013 0.00009 2.00284 A31 1.97221 0.00112 0.00000 0.00316 0.00326 1.97546 A32 1.90713 -0.00142 0.00000 -0.00340 -0.00347 1.90366 A33 1.88122 0.00091 0.00000 0.00296 0.00297 1.88419 A34 1.88632 0.00023 0.00000 0.00202 0.00205 1.88837 A35 1.92942 -0.00039 0.00000 -0.00137 -0.00147 1.92795 A36 1.88578 -0.00054 0.00000 -0.00377 -0.00376 1.88202 A37 1.95782 0.00125 0.00000 0.00257 0.00212 1.95994 A38 1.96269 -0.00094 0.00000 -0.00297 -0.00288 1.95981 A39 1.83389 0.00040 0.00000 0.00254 0.00270 1.83660 A40 1.92289 0.00058 0.00000 0.00078 0.00113 1.92403 A41 1.89630 -0.00089 0.00000 -0.00049 -0.00060 1.89570 A42 1.88574 -0.00049 0.00000 -0.00251 -0.00258 1.88316 A43 1.85751 -0.00013 0.00000 0.00161 0.00147 1.85898 A44 2.37692 0.00297 0.00000 0.00334 0.00340 2.38032 A45 2.04770 -0.00285 0.00000 -0.00500 -0.00496 2.04274 A46 1.87286 0.00366 0.00000 0.00129 0.00123 1.87409 A47 1.85292 -0.00029 0.00000 -0.00290 -0.00230 1.85062 A48 2.38669 0.00315 0.00000 0.00340 0.00312 2.38980 A49 2.03944 -0.00295 0.00000 -0.00086 -0.00109 2.03834 D1 -1.08146 -0.00258 0.00000 -0.00343 -0.00295 -1.08441 D2 0.67908 -0.00557 0.00000 -0.02849 -0.02864 0.65045 D3 -3.00900 0.00206 0.00000 0.01046 0.01053 -2.99847 D4 1.97597 -0.00355 0.00000 -0.00742 -0.00699 1.96897 D5 -2.54667 -0.00654 0.00000 -0.03248 -0.03268 -2.57935 D6 0.04843 0.00109 0.00000 0.00646 0.00649 0.05492 D7 -0.13651 -0.00030 0.00000 0.01364 0.01378 -0.12273 D8 2.97784 -0.00087 0.00000 0.00155 0.00157 2.97941 D9 3.08815 0.00067 0.00000 0.01762 0.01781 3.10596 D10 -0.08069 0.00010 0.00000 0.00553 0.00560 -0.07509 D11 1.22603 -0.00013 0.00000 -0.03775 -0.03769 1.18833 D12 -2.35541 -0.00895 0.00000 -0.06019 -0.06046 -2.41587 D13 -0.60859 -0.00683 0.00000 -0.06097 -0.06087 -0.66947 D14 -0.85309 -0.00055 0.00000 -0.04110 -0.04124 -0.89433 D15 1.84866 -0.00938 0.00000 -0.06354 -0.06401 1.78465 D16 -2.68770 -0.00726 0.00000 -0.06432 -0.06443 -2.75213 D17 -2.87396 0.00064 0.00000 -0.03437 -0.03431 -2.90827 D18 -0.17221 -0.00819 0.00000 -0.05681 -0.05707 -0.22929 D19 1.57461 -0.00607 0.00000 -0.05759 -0.05749 1.51712 D20 -0.36590 0.00544 0.00000 0.01938 0.01937 -0.34653 D21 1.73489 0.00546 0.00000 0.02164 0.02167 1.75656 D22 -2.50309 0.00456 0.00000 0.01697 0.01698 -2.48611 D23 1.35793 0.00164 0.00000 0.00170 0.00163 1.35956 D24 -2.82447 0.00166 0.00000 0.00396 0.00393 -2.82054 D25 -0.77926 0.00076 0.00000 -0.00071 -0.00075 -0.78002 D26 -3.01269 -0.00213 0.00000 -0.01734 -0.01746 -3.03015 D27 -0.91190 -0.00211 0.00000 -0.01508 -0.01515 -0.92706 D28 1.13331 -0.00301 0.00000 -0.01975 -0.01984 1.11347 D29 -0.23877 -0.00024 0.00000 0.03809 0.03912 -0.19965 D30 2.74202 -0.00393 0.00000 -0.02312 -0.02472 2.71730 D31 -1.59830 0.00281 0.00000 0.00403 0.00368 -1.59462 D32 -3.08646 0.00472 0.00000 0.04725 0.04894 -3.03752 D33 -0.10567 0.00102 0.00000 -0.01395 -0.01491 -0.12057 D34 1.83720 0.00776 0.00000 0.01319 0.01350 1.85070 D35 1.18675 -0.00218 0.00000 0.01323 0.01445 1.20120 D36 -2.11564 -0.00587 0.00000 -0.04797 -0.04939 -2.16504 D37 -0.17278 0.00087 0.00000 -0.02082 -0.02099 -0.19377 D38 -2.85142 0.00765 0.00000 0.03774 0.03900 -2.81243 D39 0.23721 0.00718 0.00000 0.03630 0.03663 0.27384 D40 -0.14822 -0.00104 0.00000 0.01310 0.01394 -0.13429 D41 2.94041 -0.00151 0.00000 0.01166 0.01157 2.95198 D42 1.88096 0.00787 0.00000 0.05168 0.05257 1.93353 D43 -1.31360 0.00740 0.00000 0.05023 0.05021 -1.26339 D44 1.24194 0.00188 0.00000 0.00628 0.00651 1.24845 D45 -0.67186 0.00574 0.00000 0.00833 0.00808 -0.66378 D46 3.13789 -0.00220 0.00000 -0.00814 -0.00839 3.12950 D47 -1.87201 0.00245 0.00000 0.01851 0.01886 -1.85315 D48 2.49737 0.00631 0.00000 0.02056 0.02042 2.51780 D49 0.02394 -0.00163 0.00000 0.00409 0.00396 0.02790 D50 -0.80522 -0.00118 0.00000 -0.03275 -0.03358 -0.83880 D51 1.22505 -0.00022 0.00000 -0.02965 -0.03042 1.19463 D52 -2.96931 -0.00212 0.00000 -0.03237 -0.03287 -3.00218 D53 2.62876 0.00585 0.00000 0.05865 0.05729 2.68604 D54 -1.62416 0.00680 0.00000 0.06175 0.06045 -1.56372 D55 0.46466 0.00490 0.00000 0.05903 0.05800 0.52266 D56 0.98310 0.00730 0.00000 -0.00316 -0.00296 0.98015 D57 3.01337 0.00825 0.00000 -0.00006 0.00020 3.01357 D58 -1.18099 0.00635 0.00000 -0.00278 -0.00225 -1.18324 D59 0.32249 -0.00072 0.00000 0.00997 0.01070 0.33319 D60 -2.71307 0.00065 0.00000 0.01464 0.01431 -2.69876 D61 -3.11487 -0.00772 0.00000 -0.08057 -0.07849 3.08983 D62 0.13275 -0.00634 0.00000 -0.07590 -0.07488 0.05787 D63 -1.62506 -0.01151 0.00000 -0.02963 -0.02899 -1.65405 D64 1.62256 -0.01014 0.00000 -0.02496 -0.02539 1.59718 D65 0.93307 -0.00510 0.00000 -0.01655 -0.01666 0.91641 D66 3.11208 -0.00408 0.00000 -0.01582 -0.01574 3.09634 D67 -1.12409 -0.00491 0.00000 -0.01883 -0.01869 -1.14277 D68 -0.90625 -0.00175 0.00000 -0.00729 -0.00774 -0.91399 D69 1.27276 -0.00074 0.00000 -0.00656 -0.00682 1.26595 D70 -2.96340 -0.00157 0.00000 -0.00957 -0.00976 -2.97317 D71 -2.83314 0.00309 0.00000 0.00076 0.00037 -2.83277 D72 -0.65413 0.00410 0.00000 0.00150 0.00129 -0.65284 D73 1.39289 0.00327 0.00000 -0.00152 -0.00166 1.39123 D74 -0.41248 0.00015 0.00000 0.00204 0.00206 -0.41042 D75 -2.61328 0.00001 0.00000 0.00342 0.00338 -2.60990 D76 1.60722 0.00080 0.00000 0.00631 0.00621 1.61342 D77 -2.52510 0.00108 0.00000 0.00291 0.00293 -2.52217 D78 1.55728 0.00093 0.00000 0.00429 0.00425 1.56153 D79 -0.50541 0.00173 0.00000 0.00718 0.00708 -0.49833 D80 1.69756 0.00181 0.00000 0.00705 0.00709 1.70465 D81 -0.50324 0.00167 0.00000 0.00843 0.00841 -0.49484 D82 -2.56593 0.00246 0.00000 0.01132 0.01124 -2.55470 D83 0.35328 0.00164 0.00000 -0.00605 -0.00647 0.34681 D84 -2.74705 0.00182 0.00000 -0.00517 -0.00488 -2.75194 D85 -0.41831 -0.00127 0.00000 -0.00137 -0.00182 -0.42013 D86 2.64191 -0.00192 0.00000 -0.00462 -0.00425 2.63766 Item Value Threshold Converged? Maximum Force 0.013753 0.000450 NO RMS Force 0.003953 0.000300 NO Maximum Displacement 0.136324 0.001800 NO RMS Displacement 0.030416 0.001200 NO Predicted change in Energy=-9.944449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575142 -0.817255 1.640765 2 6 0 1.511165 -1.387249 0.374129 3 6 0 -0.625819 -0.662635 -0.004278 4 6 0 1.454959 0.587095 1.738929 5 6 0 -0.588344 0.735035 -0.118612 6 6 0 1.429144 1.340195 0.556286 7 6 0 2.141884 -0.658481 -0.772510 8 6 0 2.355042 0.820099 -0.496823 9 6 0 -1.912245 -1.137214 -0.583477 10 8 0 -2.683563 0.026610 -0.864153 11 6 0 -1.782043 1.130094 -0.927500 12 8 0 -2.099399 2.056566 -1.648969 13 8 0 -2.396438 -2.209757 -0.893222 14 1 0 1.632102 -1.433986 2.546429 15 1 0 1.463230 -2.472871 0.210385 16 1 0 1.346994 1.062605 2.721512 17 1 0 3.138803 -1.120197 -0.996176 18 1 0 1.488946 -0.799087 -1.672339 19 1 0 2.287088 1.403671 -1.446112 20 1 0 3.389284 0.961739 -0.077184 21 1 0 1.325869 2.433561 0.578726 22 1 0 -0.611307 -0.952229 1.067569 23 1 0 -0.760363 1.153961 0.902701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390451 0.000000 3 C 2.752146 2.288003 0.000000 4 C 1.412897 2.400806 2.988350 0.000000 5 C 3.191501 3.025693 1.402839 2.765399 0.000000 6 C 2.419091 2.734751 2.923771 1.402309 2.211778 7 C 2.484010 1.497896 2.872348 2.886287 3.134265 8 C 2.803294 2.518546 3.365507 2.421369 2.968805 9 C 4.148674 3.563603 1.488485 4.439018 2.339686 10 O 5.012314 4.596530 2.334257 4.921133 2.334018 11 C 4.653907 4.344706 2.324450 4.228815 1.495089 12 O 5.708192 5.384140 3.502928 5.125492 2.524228 13 O 4.912597 4.189518 2.513742 5.439105 3.541331 14 H 1.097191 2.176166 3.492749 2.183621 4.091145 15 H 2.190793 1.098947 2.772573 3.420512 3.822022 16 H 2.180353 3.396902 3.781319 1.096921 3.452410 17 H 3.080628 2.144355 3.919899 3.637440 4.254836 18 H 3.314276 2.129427 2.696903 3.682310 3.013757 19 H 3.868875 3.421194 3.851433 3.391714 3.236887 20 H 3.067129 3.041177 4.331854 2.679596 3.984298 21 H 3.428975 3.830768 3.706131 2.184530 2.652448 22 H 2.264361 2.274861 1.110374 2.662649 2.062622 23 H 3.144044 3.449199 2.034879 2.434803 1.117215 6 7 8 9 10 6 C 0.000000 7 C 2.503678 0.000000 8 C 1.495602 1.519092 0.000000 9 C 4.312945 4.086672 4.695564 0.000000 10 O 4.545054 4.874699 5.113913 1.424147 0.000000 11 C 3.543654 4.315116 4.170978 2.296952 1.426334 12 O 4.222198 5.111570 4.764278 3.372021 2.253421 13 O 5.416485 4.797645 5.649224 1.216854 2.254910 14 H 3.420225 3.446251 3.855506 4.737804 5.691254 15 H 3.828875 2.172249 3.484125 3.715916 4.959631 16 H 2.184492 3.975195 3.381220 5.136614 5.493239 17 H 3.374404 1.121185 2.151368 5.067909 5.935701 18 H 3.089801 1.120620 2.180304 3.587207 4.329524 19 H 2.179380 2.174234 1.116389 4.983436 5.190602 20 H 2.094436 2.159767 1.125084 5.724347 6.194615 21 H 1.098461 3.471663 2.195281 4.958480 4.893961 22 H 3.111280 3.324492 3.793112 2.110122 2.997319 23 H 2.224551 3.809766 3.431600 2.963957 2.844537 11 12 13 14 15 11 C 0.000000 12 O 1.216381 0.000000 13 O 3.396065 4.342913 0.000000 14 H 5.504460 6.611310 5.353705 0.000000 15 H 4.980757 6.055190 4.022962 2.562206 0.000000 16 H 4.807361 5.653909 6.147190 2.518910 4.338071 17 H 5.411400 6.160903 5.642396 3.862468 2.468412 18 H 3.869870 4.586014 4.206332 4.268677 2.519299 19 H 4.111159 4.439447 5.941209 4.941831 4.295381 20 H 5.243472 5.813329 6.648224 3.963651 3.948281 21 H 3.691457 4.103317 6.130464 4.350121 4.922155 22 H 3.112393 4.318200 2.934752 2.729835 2.711240 23 H 2.096196 3.019725 4.149298 3.888855 4.310171 16 17 18 19 20 16 H 0.000000 17 H 4.668662 0.000000 18 H 4.774094 1.811722 0.000000 19 H 4.285930 2.701439 2.353794 0.000000 20 H 3.466095 2.289485 3.042418 1.812210 0.000000 21 H 2.543914 4.289084 3.942575 2.466695 2.618045 22 H 3.260372 4.283758 3.455665 4.502172 4.580225 23 H 2.785206 4.897042 3.937591 3.855676 4.268102 21 22 23 21 H 0.000000 22 H 3.931309 0.000000 23 H 2.468744 2.117884 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184902 -1.012023 -0.947083 2 6 0 -1.681506 -1.361802 0.300956 3 6 0 0.446956 -0.694126 -0.207782 4 6 0 -2.120784 0.347381 -1.326803 5 6 0 0.436567 0.702775 -0.336308 6 6 0 -1.696118 1.287552 -0.376957 7 6 0 -1.885132 -0.418009 1.446155 8 6 0 -2.195911 1.001485 1.003332 9 6 0 1.859170 -1.129098 -0.028783 10 8 0 2.667678 0.024340 -0.238763 11 6 0 1.831927 1.167370 -0.067211 12 8 0 2.369121 2.185129 0.326710 13 8 0 2.431787 -2.157093 0.281167 14 1 0 -2.544590 -1.769474 -1.654700 15 1 0 -1.568565 -2.405023 0.627482 16 1 0 -2.363747 0.643454 -2.354687 17 1 0 -2.738589 -0.783440 2.074745 18 1 0 -0.960207 -0.437495 2.078551 19 1 0 -1.810493 1.733124 1.753320 20 1 0 -3.312868 1.122862 0.944275 21 1 0 -1.618448 2.354570 -0.626073 22 1 0 0.066280 -1.159921 -1.141083 23 1 0 0.240936 0.933312 -1.411831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2981454 0.6267499 0.5104485 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.6973402432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.572426115869E-01 A.U. after 20 cycles Convg = 0.8640D-08 -V/T = 1.0004 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.70D-01 Max=5.95D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.92D-02 Max=7.42D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.69D-02 Max=2.74D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.86D-03 Max=6.54D-02 LinEq1: Iter= 4 NonCon= 72 RMS=9.53D-04 Max=6.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.77D-04 Max=1.47D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.52D-05 Max=4.31D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.17D-06 Max=1.22D-04 LinEq1: Iter= 8 NonCon= 69 RMS=1.76D-06 Max=3.62D-05 LinEq1: Iter= 9 NonCon= 27 RMS=4.60D-07 Max=7.11D-06 LinEq1: Iter= 10 NonCon= 3 RMS=7.98D-08 Max=7.15D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-08 Max=1.00D-07 LinEq1: Iter= 12 NonCon= 0 RMS=2.18D-09 Max=2.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 113.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000499403 0.013287609 -0.002872904 2 6 0.019781590 0.001785304 -0.010982570 3 6 -0.014617457 -0.009119620 0.044072204 4 6 0.000245271 -0.009840801 -0.004024986 5 6 -0.023963605 0.008465293 0.037700791 6 6 0.020246672 -0.002644910 -0.000688917 7 6 -0.011145768 0.001649096 -0.000437762 8 6 -0.008811949 -0.002941681 -0.004363343 9 6 0.012056659 0.004815733 -0.030646610 10 8 0.006882089 -0.001901840 -0.009255413 11 6 0.013585403 -0.009087969 -0.024836121 12 8 -0.004615423 0.002078922 0.007930023 13 8 -0.003674173 0.001686388 0.006527086 14 1 -0.005039929 -0.000740032 0.000964340 15 1 -0.007319816 -0.001355554 0.003857453 16 1 -0.004093413 0.000186530 0.000542075 17 1 0.000513493 -0.002879721 0.000069912 18 1 0.001164043 0.000790980 -0.002993565 19 1 -0.001675714 0.001144924 -0.000954580 20 1 0.002730532 0.001577923 -0.002377723 21 1 -0.008060123 0.000315706 -0.000144433 22 1 0.005893996 -0.017666199 -0.002622427 23 1 0.010417026 0.020393918 -0.004462529 ------------------------------------------------------------------- Cartesian Forces: Max 0.044072204 RMS 0.011523768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010422008 RMS 0.003542051 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11695 -0.00332 0.00044 0.00188 0.00478 Eigenvalues --- 0.00876 0.01071 0.01124 0.01263 0.01692 Eigenvalues --- 0.01930 0.01967 0.02538 0.02743 0.03196 Eigenvalues --- 0.03412 0.03515 0.03624 0.03700 0.03896 Eigenvalues --- 0.04097 0.04336 0.04466 0.04764 0.05164 Eigenvalues --- 0.06370 0.06922 0.07592 0.07783 0.08259 Eigenvalues --- 0.09531 0.10210 0.11084 0.11169 0.11332 Eigenvalues --- 0.13072 0.15613 0.15861 0.18460 0.26517 Eigenvalues --- 0.30813 0.30996 0.31509 0.31817 0.32216 Eigenvalues --- 0.32517 0.33101 0.35084 0.35583 0.35752 Eigenvalues --- 0.36115 0.36573 0.36763 0.37927 0.39792 Eigenvalues --- 0.40032 0.41852 0.48002 0.51593 0.60365 Eigenvalues --- 0.66107 1.17798 1.189051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 R2 R10 1 0.59440 0.53931 0.15757 0.15414 -0.15399 A23 A12 D34 R1 D35 1 -0.14451 -0.14293 0.14076 -0.13951 -0.13936 RFO step: Lambda0=1.651773943D-07 Lambda=-3.59094776D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.02922808 RMS(Int)= 0.00080590 Iteration 2 RMS(Cart)= 0.00084878 RMS(Int)= 0.00048455 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00048455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62757 0.00276 0.00000 0.00397 0.00416 2.63173 R2 2.66999 -0.00153 0.00000 -0.00218 -0.00247 2.66752 R3 2.07339 0.00095 0.00000 0.00088 0.00088 2.07427 R4 4.32370 -0.00704 0.00000 -0.07586 -0.07527 4.24843 R5 2.83061 -0.00153 0.00000 -0.00035 -0.00065 2.82997 R6 2.07671 0.00108 0.00000 0.00045 0.00045 2.07716 R7 2.65098 0.01042 0.00000 -0.00008 0.00087 2.65186 R8 2.81283 -0.00067 0.00000 0.00052 0.00108 2.81391 R9 2.09830 0.00215 0.00000 -0.00003 -0.00003 2.09827 R10 2.64998 0.00116 0.00000 -0.00417 -0.00461 2.64537 R11 2.07288 0.00097 0.00000 0.00055 0.00055 2.07343 R12 4.17966 -0.00616 0.00000 0.03819 0.03767 4.21732 R13 2.82531 -0.00091 0.00000 -0.00312 -0.00327 2.82204 R14 2.11123 0.00196 0.00000 -0.00337 -0.00337 2.10786 R15 2.82628 -0.00037 0.00000 -0.00181 -0.00161 2.82466 R16 2.07579 0.00107 0.00000 -0.00020 -0.00020 2.07559 R17 2.87067 -0.00124 0.00000 -0.00096 -0.00085 2.86982 R18 2.11873 0.00163 0.00000 0.00117 0.00117 2.11990 R19 2.11767 0.00163 0.00000 0.00106 0.00106 2.11872 R20 2.10967 0.00151 0.00000 0.00135 0.00135 2.11102 R21 2.12610 0.00182 0.00000 0.00128 0.00128 2.12738 R22 2.69125 -0.00068 0.00000 -0.00231 -0.00238 2.68887 R23 2.29952 -0.00169 0.00000 -0.00021 -0.00021 2.29931 R24 2.69538 -0.00141 0.00000 0.00107 0.00018 2.69556 R25 2.29863 -0.00192 0.00000 -0.00001 -0.00001 2.29862 A1 2.05650 0.00097 0.00000 0.00251 0.00282 2.05932 A2 2.12222 -0.00066 0.00000 -0.00283 -0.00302 2.11920 A3 2.10107 -0.00039 0.00000 -0.00059 -0.00077 2.10030 A4 1.63465 -0.00228 0.00000 -0.00454 -0.00446 1.63019 A5 2.06976 0.00098 0.00000 -0.00001 -0.00006 2.06970 A6 2.14445 0.00191 0.00000 0.00100 0.00074 2.14519 A7 1.68363 -0.00145 0.00000 0.00805 0.00840 1.69203 A8 1.82087 -0.00236 0.00000 -0.00920 -0.00948 1.81139 A9 1.96593 0.00005 0.00000 0.00204 0.00226 1.96819 A10 1.87975 -0.00102 0.00000 0.01026 0.00842 1.88817 A11 2.45056 0.00029 0.00000 -0.04412 -0.04469 2.40587 A12 1.31351 -0.00225 0.00000 0.04002 0.04077 1.35429 A13 1.88497 -0.00175 0.00000 0.00181 0.00004 1.88501 A14 1.91577 0.00604 0.00000 0.02029 0.02001 1.93578 A15 1.87943 0.00335 0.00000 0.01160 0.01299 1.89242 A16 2.06777 0.00008 0.00000 -0.00078 -0.00107 2.06670 A17 2.09611 0.00020 0.00000 0.00047 0.00060 2.09670 A18 2.11862 -0.00031 0.00000 0.00018 0.00032 2.11894 A19 1.84637 0.00014 0.00000 -0.01214 -0.01144 1.83492 A20 1.86088 -0.00089 0.00000 0.00119 0.00190 1.86277 A21 1.87022 0.00780 0.00000 0.02605 0.02553 1.89575 A22 2.53408 -0.00084 0.00000 0.00755 0.00598 2.54006 A23 1.32730 -0.00343 0.00000 -0.02395 -0.02349 1.30382 A24 1.84686 0.00260 0.00000 0.01546 0.01527 1.86214 A25 1.69833 -0.00206 0.00000 -0.00783 -0.00768 1.69065 A26 1.97761 0.00215 0.00000 0.00936 0.00932 1.98693 A27 2.11654 0.00198 0.00000 0.01085 0.01064 2.12718 A28 1.82833 -0.00266 0.00000 -0.02557 -0.02609 1.80223 A29 1.76482 -0.00227 0.00000 -0.00419 -0.00387 1.76095 A30 2.00284 0.00030 0.00000 0.00308 0.00263 2.00547 A31 1.97546 0.00091 0.00000 0.00097 0.00062 1.97609 A32 1.90366 -0.00115 0.00000 -0.00127 -0.00111 1.90255 A33 1.88419 0.00077 0.00000 0.00251 0.00256 1.88675 A34 1.88837 0.00025 0.00000 0.00141 0.00139 1.88976 A35 1.92795 -0.00035 0.00000 -0.00173 -0.00151 1.92644 A36 1.88202 -0.00052 0.00000 -0.00208 -0.00213 1.87989 A37 1.95994 0.00103 0.00000 0.00158 0.00181 1.96175 A38 1.95981 -0.00080 0.00000 -0.00202 -0.00204 1.95778 A39 1.83660 0.00037 0.00000 0.00195 0.00183 1.83843 A40 1.92403 0.00043 0.00000 -0.00040 -0.00058 1.92345 A41 1.89570 -0.00067 0.00000 0.00082 0.00087 1.89656 A42 1.88316 -0.00045 0.00000 -0.00189 -0.00185 1.88131 A43 1.85898 -0.00007 0.00000 -0.00240 -0.00153 1.85745 A44 2.38032 0.00227 0.00000 0.00251 0.00208 2.38240 A45 2.04274 -0.00222 0.00000 -0.00012 -0.00053 2.04222 A46 1.87409 0.00273 0.00000 0.00124 0.00107 1.87516 A47 1.85062 -0.00018 0.00000 0.00292 0.00288 1.85350 A48 2.38980 0.00242 0.00000 0.00153 0.00153 2.39133 A49 2.03834 -0.00230 0.00000 -0.00476 -0.00477 2.03358 D1 -1.08441 -0.00204 0.00000 -0.00844 -0.00868 -1.09309 D2 0.65045 -0.00484 0.00000 -0.00174 -0.00154 0.64890 D3 -2.99847 0.00190 0.00000 0.00577 0.00588 -2.99259 D4 1.96897 -0.00304 0.00000 -0.02012 -0.02042 1.94856 D5 -2.57935 -0.00584 0.00000 -0.01342 -0.01328 -2.59263 D6 0.05492 0.00091 0.00000 -0.00590 -0.00586 0.04906 D7 -0.12273 -0.00011 0.00000 -0.01318 -0.01331 -0.13603 D8 2.97941 -0.00088 0.00000 -0.01712 -0.01728 2.96214 D9 3.10596 0.00089 0.00000 -0.00153 -0.00158 3.10438 D10 -0.07509 0.00012 0.00000 -0.00547 -0.00555 -0.08064 D11 1.18833 -0.00026 0.00000 0.03560 0.03593 1.22426 D12 -2.41587 -0.00889 0.00000 -0.06218 -0.06085 -2.47672 D13 -0.66947 -0.00630 0.00000 0.00563 0.00519 -0.66428 D14 -0.89433 -0.00067 0.00000 0.03526 0.03559 -0.85873 D15 1.78465 -0.00930 0.00000 -0.06253 -0.06118 1.72347 D16 -2.75213 -0.00672 0.00000 0.00528 0.00486 -2.74727 D17 -2.90827 0.00035 0.00000 0.03265 0.03276 -2.87550 D18 -0.22929 -0.00828 0.00000 -0.06513 -0.06401 -0.29330 D19 1.51712 -0.00570 0.00000 0.00268 0.00203 1.51915 D20 -0.34653 0.00461 0.00000 0.00759 0.00760 -0.33893 D21 1.75656 0.00472 0.00000 0.00912 0.00899 1.76555 D22 -2.48611 0.00391 0.00000 0.00736 0.00728 -2.47883 D23 1.35956 0.00134 0.00000 0.00690 0.00720 1.36675 D24 -2.82054 0.00144 0.00000 0.00843 0.00858 -2.81195 D25 -0.78002 0.00064 0.00000 0.00667 0.00687 -0.77315 D26 -3.03015 -0.00197 0.00000 0.00102 0.00125 -3.02890 D27 -0.92706 -0.00187 0.00000 0.00256 0.00264 -0.92442 D28 1.11347 -0.00268 0.00000 0.00079 0.00092 1.11439 D29 -0.19965 0.00002 0.00000 -0.04017 -0.04084 -0.24049 D30 2.71730 -0.00426 0.00000 -0.04740 -0.04858 2.66871 D31 -1.59462 0.00185 0.00000 -0.01735 -0.01809 -1.61271 D32 -3.03752 0.00516 0.00000 0.03819 0.03927 -2.99825 D33 -0.12057 0.00088 0.00000 0.03096 0.03153 -0.08905 D34 1.85070 0.00699 0.00000 0.06100 0.06203 1.91272 D35 1.20120 -0.00117 0.00000 0.01213 0.01229 1.21349 D36 -2.16504 -0.00544 0.00000 0.00490 0.00455 -2.16049 D37 -0.19377 0.00066 0.00000 0.03494 0.03504 -0.15872 D38 -2.81243 0.00769 0.00000 0.07168 0.06992 -2.74250 D39 0.27384 0.00723 0.00000 0.07127 0.07033 0.34416 D40 -0.13429 -0.00084 0.00000 -0.02497 -0.02537 -0.15966 D41 2.95198 -0.00130 0.00000 -0.02537 -0.02497 2.92701 D42 1.93353 0.00717 0.00000 0.00628 0.00569 1.93922 D43 -1.26339 0.00672 0.00000 0.00588 0.00609 -1.25730 D44 1.24845 0.00138 0.00000 -0.01088 -0.01129 1.23717 D45 -0.66378 0.00480 0.00000 0.01917 0.01936 -0.64442 D46 3.12950 -0.00212 0.00000 -0.01772 -0.01780 3.11171 D47 -1.85315 0.00215 0.00000 -0.00688 -0.00727 -1.86042 D48 2.51780 0.00556 0.00000 0.02316 0.02338 2.54117 D49 0.02790 -0.00136 0.00000 -0.01372 -0.01378 0.01411 D50 -0.83880 -0.00115 0.00000 0.03246 0.03253 -0.80627 D51 1.19463 -0.00032 0.00000 0.03265 0.03295 1.22758 D52 -3.00218 -0.00193 0.00000 0.02471 0.02483 -2.97736 D53 2.68604 0.00602 0.00000 0.04946 0.04963 2.73567 D54 -1.56372 0.00684 0.00000 0.04965 0.05005 -1.51367 D55 0.52266 0.00524 0.00000 0.04170 0.04192 0.56458 D56 0.98015 0.00627 0.00000 0.05672 0.05665 1.03679 D57 3.01357 0.00710 0.00000 0.05691 0.05707 3.07064 D58 -1.18324 0.00549 0.00000 0.04897 0.04894 -1.13430 D59 0.33319 -0.00066 0.00000 -0.02640 -0.02684 0.30635 D60 -2.69876 0.00044 0.00000 -0.02225 -0.02217 -2.72094 D61 3.08983 -0.00774 0.00000 -0.04502 -0.04561 3.04422 D62 0.05787 -0.00663 0.00000 -0.04087 -0.04094 0.01693 D63 -1.65405 -0.01028 0.00000 -0.06344 -0.06395 -1.71801 D64 1.59718 -0.00918 0.00000 -0.05929 -0.05929 1.53789 D65 0.91641 -0.00435 0.00000 -0.01239 -0.01237 0.90404 D66 3.09634 -0.00359 0.00000 -0.01327 -0.01332 3.08302 D67 -1.14277 -0.00432 0.00000 -0.01540 -0.01549 -1.15826 D68 -0.91399 -0.00143 0.00000 0.00623 0.00646 -0.90753 D69 1.26595 -0.00067 0.00000 0.00535 0.00550 1.27145 D70 -2.97317 -0.00140 0.00000 0.00322 0.00333 -2.96983 D71 -2.83277 0.00269 0.00000 0.02482 0.02500 -2.80777 D72 -0.65284 0.00346 0.00000 0.02394 0.02405 -0.62879 D73 1.39123 0.00273 0.00000 0.02181 0.02188 1.41312 D74 -0.41042 0.00022 0.00000 0.00223 0.00226 -0.40816 D75 -2.60990 0.00016 0.00000 0.00401 0.00403 -2.60588 D76 1.61342 0.00085 0.00000 0.00604 0.00609 1.61951 D77 -2.52217 0.00092 0.00000 0.00222 0.00229 -2.51988 D78 1.56153 0.00085 0.00000 0.00400 0.00406 1.56559 D79 -0.49833 0.00155 0.00000 0.00603 0.00612 -0.49221 D80 1.70465 0.00159 0.00000 0.00488 0.00490 1.70955 D81 -0.49484 0.00153 0.00000 0.00666 0.00667 -0.48817 D82 -2.55470 0.00223 0.00000 0.00869 0.00873 -2.54597 D83 0.34681 0.00119 0.00000 0.00779 0.00795 0.35476 D84 -2.75194 0.00139 0.00000 0.00798 0.00753 -2.74441 D85 -0.42013 -0.00086 0.00000 0.01015 0.01053 -0.40959 D86 2.63766 -0.00139 0.00000 0.00732 0.00733 2.64498 Item Value Threshold Converged? Maximum Force 0.010422 0.000450 NO RMS Force 0.003542 0.000300 NO Maximum Displacement 0.122891 0.001800 NO RMS Displacement 0.029377 0.001200 NO Predicted change in Energy=-8.937032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569771 -0.818929 1.639253 2 6 0 1.483847 -1.379909 0.367483 3 6 0 -0.619691 -0.655525 0.043953 4 6 0 1.466175 0.584273 1.752761 5 6 0 -0.584214 0.739168 -0.107128 6 6 0 1.450001 1.348049 0.579721 7 6 0 2.106004 -0.648597 -0.781763 8 6 0 2.346201 0.823321 -0.495340 9 6 0 -1.874972 -1.154523 -0.582590 10 8 0 -2.651092 -0.004806 -0.899442 11 6 0 -1.763567 1.110981 -0.944387 12 8 0 -2.078998 2.026453 -1.680583 13 8 0 -2.331408 -2.235361 -0.904955 14 1 0 1.620448 -1.445711 2.538933 15 1 0 1.416966 -2.463577 0.196027 16 1 0 1.359499 1.050614 2.740190 17 1 0 3.091702 -1.124640 -1.027182 18 1 0 1.437707 -0.768709 -1.673949 19 1 0 2.266828 1.417757 -1.437816 20 1 0 3.392118 0.946991 -0.097725 21 1 0 1.343552 2.441033 0.600608 22 1 0 -0.627119 -0.937777 1.117813 23 1 0 -0.739626 1.209690 0.892196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392652 0.000000 3 C 2.713932 2.248172 0.000000 4 C 1.411592 2.403605 2.967821 0.000000 5 C 3.180749 2.998770 1.403301 2.772593 0.000000 6 C 2.415108 2.736412 2.930015 1.399871 2.231710 7 C 2.485534 1.497553 2.848029 2.890184 3.101338 8 C 2.802913 2.518401 3.357729 2.426015 2.957215 9 C 4.112841 3.497872 1.489055 4.431765 2.340553 10 O 4.992339 4.538032 2.332385 4.932858 2.335219 11 C 4.637983 4.297818 2.325041 4.240667 1.493359 12 O 5.694824 5.337766 3.506652 5.141594 2.523340 13 O 4.868106 4.111820 2.515209 5.425442 3.540768 14 H 1.097656 2.176737 3.444930 2.182361 4.078709 15 H 2.193426 1.099184 2.727664 3.422752 3.788694 16 H 2.179786 3.398918 3.754703 1.097210 3.461537 17 H 3.085387 2.143701 3.891251 3.645656 4.222871 18 H 3.316213 2.131465 2.682701 3.684252 2.969307 19 H 3.867429 3.420395 3.850472 3.393453 3.218641 20 H 3.075145 3.045059 4.322354 2.695389 3.981771 21 H 3.428894 3.830618 3.708486 2.188618 2.667118 22 H 2.261051 2.283562 1.110359 2.664897 2.077130 23 H 3.163337 3.453285 2.052542 2.448934 1.115434 6 7 8 9 10 6 C 0.000000 7 C 2.504111 0.000000 8 C 1.494748 1.518643 0.000000 9 C 4.320797 4.017936 4.662380 0.000000 10 O 4.564769 4.801904 5.081539 1.422887 0.000000 11 C 3.564566 4.253956 4.144223 2.296915 1.426430 12 O 4.245356 5.047575 4.736530 3.371324 2.250219 13 O 5.417023 4.714193 5.603869 1.216743 2.253354 14 H 3.416527 3.449374 3.857725 4.695387 5.669628 15 H 3.831032 2.173707 3.484992 3.627220 4.877982 16 H 2.182724 3.981048 3.390266 5.134715 5.517760 17 H 3.375131 1.121805 2.152482 4.986623 5.852353 18 H 3.091900 1.121180 2.179229 3.509097 4.231038 19 H 2.177733 2.173957 1.117101 4.950005 5.147764 20 H 2.095614 2.160532 1.125760 5.691546 6.170013 21 H 1.098354 3.469596 2.196224 4.968589 4.918279 22 H 3.135120 3.340955 3.813708 2.120256 3.006031 23 H 2.216134 3.788533 3.405417 3.008905 2.887676 11 12 13 14 15 11 C 0.000000 12 O 1.216376 0.000000 13 O 3.394407 4.339167 0.000000 14 H 5.488328 6.598950 5.301044 0.000000 15 H 4.918719 5.991978 3.913381 2.562551 0.000000 16 H 4.830454 5.684959 6.140643 2.517982 4.338848 17 H 5.345886 6.090358 5.537035 3.871028 2.468549 18 H 3.783338 4.492236 4.116873 4.270843 2.523850 19 H 4.072059 4.394957 5.896862 4.942853 4.296098 20 H 5.227315 5.796878 6.598313 3.976909 3.952150 21 H 3.716213 4.133952 6.135202 4.352075 4.921816 22 H 3.121152 4.327313 2.946169 2.707238 2.712202 23 H 2.105050 3.013339 4.199035 3.915718 4.316066 16 17 18 19 20 16 H 0.000000 17 H 4.682451 0.000000 18 H 4.775005 1.811269 0.000000 19 H 4.291128 2.704222 2.350283 0.000000 20 H 3.492284 2.290370 3.041025 1.812110 0.000000 21 H 2.551731 4.291824 3.935088 2.460631 2.629916 22 H 3.245374 4.297157 3.476496 4.522689 4.602625 23 H 2.801198 4.879773 3.903836 3.809332 4.256791 21 22 23 21 H 0.000000 22 H 3.945555 0.000000 23 H 2.437388 2.162216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176502 -1.026986 -0.920632 2 6 0 -1.631508 -1.359860 0.316968 3 6 0 0.434199 -0.687293 -0.261638 4 6 0 -2.148207 0.328382 -1.314037 5 6 0 0.427125 0.712437 -0.361440 6 6 0 -1.729994 1.284271 -0.380756 7 6 0 -1.817355 -0.410778 1.460371 8 6 0 -2.173210 0.997655 1.017701 9 6 0 1.840069 -1.125885 -0.041521 10 8 0 2.655059 0.024719 -0.232598 11 6 0 1.819855 1.170655 -0.077784 12 8 0 2.358768 2.185479 0.321309 13 8 0 2.402917 -2.153329 0.287150 14 1 0 -2.532187 -1.798678 -1.615491 15 1 0 -1.486279 -2.398648 0.645654 16 1 0 -2.410015 0.609152 -2.341896 17 1 0 -2.641010 -0.790736 2.120425 18 1 0 -0.872567 -0.403283 2.063998 19 1 0 -1.774815 1.743715 1.747488 20 1 0 -3.294400 1.097619 1.001053 21 1 0 -1.659815 2.350644 -0.634343 22 1 0 0.063797 -1.153327 -1.198928 23 1 0 0.206512 0.992999 -1.418231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964836 0.6343740 0.5159890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.4071886197 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.483209179798E-01 A.U. after 17 cycles Convg = 0.3439D-08 -V/T = 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.68D-01 Max=5.85D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.83D-02 Max=7.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.64D-02 Max=2.66D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.77D-03 Max=6.53D-02 LinEq1: Iter= 4 NonCon= 72 RMS=9.39D-04 Max=6.83D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.70D-04 Max=1.44D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.13D-05 Max=2.59D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.76D-06 Max=6.72D-05 LinEq1: Iter= 8 NonCon= 68 RMS=1.33D-06 Max=1.83D-05 LinEq1: Iter= 9 NonCon= 27 RMS=3.73D-07 Max=5.28D-06 LinEq1: Iter= 10 NonCon= 3 RMS=6.44D-08 Max=5.75D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=8.36D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.59D-09 Max=2.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 112.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000083075 0.011506898 -0.002552855 2 6 0.016865347 0.002401482 -0.010869946 3 6 -0.014077391 -0.008690309 0.041334005 4 6 0.000584862 -0.008928665 -0.003697765 5 6 -0.024271740 0.009237948 0.038136085 6 6 0.019402277 -0.003200874 -0.002553622 7 6 -0.009615158 0.001194862 -0.000706732 8 6 -0.007716607 -0.002013305 -0.003854476 9 6 0.011967062 0.005630771 -0.027968301 10 8 0.006524193 -0.002150610 -0.009104818 11 6 0.014316849 -0.010587749 -0.024542626 12 8 -0.004639229 0.002791038 0.007655560 13 8 -0.003704537 0.001090299 0.006215262 14 1 -0.004640369 -0.000557038 0.000826155 15 1 -0.006423839 -0.001147165 0.004170779 16 1 -0.003683886 0.000134803 0.000406086 17 1 0.000298013 -0.002477251 0.000065429 18 1 0.001165560 0.000721567 -0.002586151 19 1 -0.001592646 0.000970650 -0.000678879 20 1 0.002266484 0.001410418 -0.002338749 21 1 -0.007476930 0.000134352 0.000493966 22 1 0.004654256 -0.015601285 -0.002466744 23 1 0.009714356 0.018129164 -0.005381663 ------------------------------------------------------------------- Cartesian Forces: Max 0.041334005 RMS 0.011015865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009481657 RMS 0.003257398 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11441 -0.00260 0.00053 0.00190 0.00488 Eigenvalues --- 0.00881 0.01087 0.01147 0.01249 0.01703 Eigenvalues --- 0.01935 0.01965 0.02521 0.02721 0.03193 Eigenvalues --- 0.03425 0.03543 0.03616 0.03708 0.03889 Eigenvalues --- 0.04228 0.04295 0.04480 0.04744 0.05181 Eigenvalues --- 0.06355 0.06939 0.07603 0.07805 0.08322 Eigenvalues --- 0.09559 0.10183 0.11097 0.11174 0.11376 Eigenvalues --- 0.13085 0.15613 0.15902 0.18374 0.26393 Eigenvalues --- 0.30821 0.31262 0.31578 0.31799 0.32136 Eigenvalues --- 0.32468 0.33270 0.35072 0.35553 0.35754 Eigenvalues --- 0.36235 0.36552 0.36751 0.38095 0.39807 Eigenvalues --- 0.40109 0.42004 0.48104 0.51707 0.60320 Eigenvalues --- 0.66137 1.17937 1.190371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 R2 R10 1 0.57343 0.55923 0.15951 0.15290 -0.15027 A12 R1 A23 D35 D34 1 -0.14536 -0.14279 -0.14137 -0.14067 0.13764 RFO step: Lambda0=1.465989385D-06 Lambda=-3.45063321D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.222 Iteration 1 RMS(Cart)= 0.02987356 RMS(Int)= 0.00096278 Iteration 2 RMS(Cart)= 0.00095618 RMS(Int)= 0.00055058 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00055058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63173 0.00225 0.00000 -0.00350 -0.00410 2.62763 R2 2.66752 -0.00123 0.00000 -0.00075 -0.00136 2.66617 R3 2.07427 0.00078 0.00000 0.00068 0.00068 2.07495 R4 4.24843 -0.00617 0.00000 0.03981 0.03948 4.28791 R5 2.82997 -0.00110 0.00000 -0.00232 -0.00199 2.82798 R6 2.07716 0.00087 0.00000 0.00009 0.00009 2.07725 R7 2.65186 0.00819 0.00000 -0.00173 -0.00068 2.65117 R8 2.81391 -0.00059 0.00000 -0.00267 -0.00290 2.81101 R9 2.09827 0.00155 0.00000 -0.00347 -0.00347 2.09480 R10 2.64537 0.00121 0.00000 0.00050 0.00051 2.64588 R11 2.07343 0.00078 0.00000 0.00072 0.00072 2.07415 R12 4.21732 -0.00527 0.00000 -0.05496 -0.05423 4.16310 R13 2.82204 -0.00086 0.00000 0.00039 0.00088 2.82292 R14 2.10786 0.00147 0.00000 -0.00118 -0.00118 2.10668 R15 2.82466 -0.00031 0.00000 0.00006 -0.00011 2.82456 R16 2.07559 0.00087 0.00000 0.00065 0.00065 2.07624 R17 2.86982 -0.00101 0.00000 -0.00117 -0.00120 2.86862 R18 2.11990 0.00130 0.00000 0.00136 0.00136 2.12127 R19 2.11872 0.00129 0.00000 0.00091 0.00091 2.11964 R20 2.11102 0.00120 0.00000 0.00098 0.00098 2.11200 R21 2.12738 0.00143 0.00000 0.00084 0.00084 2.12821 R22 2.68887 -0.00058 0.00000 0.00199 0.00108 2.68995 R23 2.29931 -0.00123 0.00000 -0.00005 -0.00005 2.29926 R24 2.69556 -0.00092 0.00000 -0.00192 -0.00189 2.69367 R25 2.29862 -0.00133 0.00000 -0.00009 -0.00009 2.29853 A1 2.05932 0.00079 0.00000 0.00332 0.00299 2.06231 A2 2.11920 -0.00058 0.00000 -0.00146 -0.00128 2.11792 A3 2.10030 -0.00030 0.00000 -0.00201 -0.00186 2.09844 A4 1.63019 -0.00189 0.00000 -0.00711 -0.00681 1.62338 A5 2.06970 0.00087 0.00000 0.00663 0.00667 2.07637 A6 2.14519 0.00150 0.00000 0.00572 0.00544 2.15063 A7 1.69203 -0.00124 0.00000 -0.01710 -0.01765 1.67438 A8 1.81139 -0.00212 0.00000 -0.00648 -0.00625 1.80515 A9 1.96819 0.00012 0.00000 0.00195 0.00171 1.96990 A10 1.88817 -0.00109 0.00000 -0.01273 -0.01208 1.87608 A11 2.40587 -0.00071 0.00000 0.00417 0.00219 2.40806 A12 1.35429 -0.00132 0.00000 -0.02127 -0.02062 1.33366 A13 1.88501 -0.00139 0.00000 -0.00117 -0.00036 1.88464 A14 1.93578 0.00539 0.00000 0.02278 0.02220 1.95797 A15 1.89242 0.00298 0.00000 0.01978 0.01955 1.91197 A16 2.06670 0.00005 0.00000 0.00192 0.00224 2.06894 A17 2.09670 0.00016 0.00000 -0.00096 -0.00114 2.09557 A18 2.11894 -0.00024 0.00000 -0.00140 -0.00159 2.11735 A19 1.83492 0.00051 0.00000 0.02337 0.02176 1.85668 A20 1.86277 -0.00063 0.00000 0.00146 -0.00020 1.86258 A21 1.89575 0.00682 0.00000 0.02355 0.02323 1.91898 A22 2.54006 -0.00157 0.00000 -0.04891 -0.04929 2.49076 A23 1.30382 -0.00258 0.00000 0.02780 0.02865 1.33247 A24 1.86214 0.00233 0.00000 0.01332 0.01479 1.87692 A25 1.69065 -0.00184 0.00000 -0.00921 -0.00895 1.68170 A26 1.98693 0.00185 0.00000 0.00416 0.00408 1.99100 A27 2.12718 0.00170 0.00000 0.00256 0.00221 2.12940 A28 1.80223 -0.00249 0.00000 0.00590 0.00626 1.80849 A29 1.76095 -0.00187 0.00000 -0.00547 -0.00587 1.75508 A30 2.00547 0.00014 0.00000 -0.00110 -0.00084 2.00463 A31 1.97609 0.00079 0.00000 0.00227 0.00228 1.97837 A32 1.90255 -0.00096 0.00000 -0.00227 -0.00232 1.90023 A33 1.88675 0.00068 0.00000 0.00202 0.00206 1.88881 A34 1.88976 0.00023 0.00000 0.00137 0.00141 1.89117 A35 1.92644 -0.00034 0.00000 -0.00061 -0.00066 1.92579 A36 1.87989 -0.00048 0.00000 -0.00312 -0.00311 1.87678 A37 1.96175 0.00084 0.00000 0.00232 0.00196 1.96371 A38 1.95778 -0.00070 0.00000 -0.00226 -0.00220 1.95558 A39 1.83843 0.00038 0.00000 0.00172 0.00186 1.84029 A40 1.92345 0.00035 0.00000 0.00036 0.00068 1.92413 A41 1.89656 -0.00052 0.00000 -0.00037 -0.00049 1.89607 A42 1.88131 -0.00042 0.00000 -0.00186 -0.00191 1.87939 A43 1.85745 -0.00002 0.00000 0.00156 0.00153 1.85898 A44 2.38240 0.00177 0.00000 0.00183 0.00184 2.38424 A45 2.04222 -0.00176 0.00000 -0.00349 -0.00350 2.03871 A46 1.87516 0.00211 0.00000 0.00029 0.00017 1.87533 A47 1.85350 -0.00013 0.00000 -0.00217 -0.00135 1.85214 A48 2.39133 0.00186 0.00000 0.00130 0.00091 2.39224 A49 2.03358 -0.00179 0.00000 0.00049 0.00015 2.03373 D1 -1.09309 -0.00181 0.00000 -0.00262 -0.00217 -1.09527 D2 0.64890 -0.00416 0.00000 -0.02525 -0.02536 0.62355 D3 -2.99259 0.00170 0.00000 0.00869 0.00878 -2.98381 D4 1.94856 -0.00282 0.00000 -0.00442 -0.00403 1.94453 D5 -2.59263 -0.00517 0.00000 -0.02705 -0.02722 -2.61985 D6 0.04906 0.00069 0.00000 0.00689 0.00692 0.05598 D7 -0.13603 -0.00011 0.00000 0.01483 0.01495 -0.12108 D8 2.96214 -0.00096 0.00000 0.00366 0.00371 2.96585 D9 3.10438 0.00091 0.00000 0.01658 0.01676 3.12114 D10 -0.08064 0.00006 0.00000 0.00541 0.00551 -0.07512 D11 1.22426 -0.00016 0.00000 -0.03718 -0.03711 1.18715 D12 -2.47672 -0.00861 0.00000 -0.06371 -0.06376 -2.54049 D13 -0.66428 -0.00564 0.00000 -0.05707 -0.05685 -0.72113 D14 -0.85873 -0.00055 0.00000 -0.04035 -0.04052 -0.89925 D15 1.72347 -0.00900 0.00000 -0.06688 -0.06717 1.65630 D16 -2.74727 -0.00603 0.00000 -0.06025 -0.06026 -2.80753 D17 -2.87550 0.00026 0.00000 -0.03514 -0.03514 -2.91065 D18 -0.29330 -0.00819 0.00000 -0.06167 -0.06180 -0.35510 D19 1.51915 -0.00522 0.00000 -0.05504 -0.05489 1.46426 D20 -0.33893 0.00391 0.00000 0.01517 0.01519 -0.32374 D21 1.76555 0.00404 0.00000 0.01680 0.01683 1.78238 D22 -2.47883 0.00333 0.00000 0.01299 0.01302 -2.46581 D23 1.36675 0.00120 0.00000 -0.00142 -0.00148 1.36527 D24 -2.81195 0.00133 0.00000 0.00021 0.00016 -2.81179 D25 -0.77315 0.00062 0.00000 -0.00361 -0.00365 -0.77680 D26 -3.02890 -0.00174 0.00000 -0.01637 -0.01645 -3.04535 D27 -0.92442 -0.00160 0.00000 -0.01474 -0.01480 -0.93922 D28 1.11439 -0.00232 0.00000 -0.01855 -0.01862 1.09577 D29 -0.24049 -0.00011 0.00000 0.03971 0.04057 -0.19992 D30 2.66871 -0.00459 0.00000 -0.02951 -0.03113 2.63758 D31 -1.61271 0.00111 0.00000 -0.00185 -0.00230 -1.61500 D32 -2.99825 0.00548 0.00000 0.05481 0.05660 -2.94164 D33 -0.08905 0.00100 0.00000 -0.01441 -0.01510 -0.10414 D34 1.91272 0.00669 0.00000 0.01325 0.01374 1.92646 D35 1.21349 -0.00041 0.00000 0.01825 0.01946 1.23295 D36 -2.16049 -0.00489 0.00000 -0.05097 -0.05225 -2.21274 D37 -0.15872 0.00080 0.00000 -0.02331 -0.02341 -0.18213 D38 -2.74250 0.00752 0.00000 0.04270 0.04360 -2.69891 D39 0.34416 0.00717 0.00000 0.04012 0.04025 0.38441 D40 -0.15966 -0.00086 0.00000 0.01383 0.01448 -0.14518 D41 2.92701 -0.00121 0.00000 0.01124 0.01112 2.93814 D42 1.93922 0.00649 0.00000 0.05175 0.05267 1.99189 D43 -1.25730 0.00614 0.00000 0.04916 0.04932 -1.20798 D44 1.23717 0.00092 0.00000 0.00756 0.00783 1.24500 D45 -0.64442 0.00415 0.00000 0.00443 0.00422 -0.64021 D46 3.11171 -0.00209 0.00000 -0.00464 -0.00479 3.10692 D47 -1.86042 0.00177 0.00000 0.01886 0.01921 -1.84121 D48 2.54117 0.00500 0.00000 0.01574 0.01559 2.55677 D49 0.01411 -0.00124 0.00000 0.00666 0.00659 0.02071 D50 -0.80627 -0.00085 0.00000 -0.03449 -0.03518 -0.84145 D51 1.22758 -0.00012 0.00000 -0.03159 -0.03222 1.19536 D52 -2.97736 -0.00155 0.00000 -0.03277 -0.03317 -3.01052 D53 2.73567 0.00627 0.00000 0.05894 0.05755 2.79322 D54 -1.51367 0.00701 0.00000 0.06185 0.06051 -1.45316 D55 0.56458 0.00558 0.00000 0.06067 0.05957 0.62415 D56 1.03679 0.00572 0.00000 -0.00879 -0.00845 1.02834 D57 3.07064 0.00645 0.00000 -0.00589 -0.00549 3.06515 D58 -1.13430 0.00502 0.00000 -0.00707 -0.00643 -1.14073 D59 0.30635 -0.00083 0.00000 0.01007 0.01059 0.31695 D60 -2.72094 0.00016 0.00000 0.01453 0.01407 -2.70686 D61 3.04422 -0.00789 0.00000 -0.08174 -0.07970 2.96452 D62 0.01693 -0.00689 0.00000 -0.07728 -0.07622 -0.05929 D63 -1.71801 -0.00948 0.00000 -0.02410 -0.02349 -1.74150 D64 1.53789 -0.00849 0.00000 -0.01965 -0.02001 1.51788 D65 0.90404 -0.00384 0.00000 -0.01371 -0.01376 0.89028 D66 3.08302 -0.00326 0.00000 -0.01319 -0.01305 3.06997 D67 -1.15826 -0.00390 0.00000 -0.01555 -0.01536 -1.17363 D68 -0.90753 -0.00109 0.00000 -0.00762 -0.00813 -0.91567 D69 1.27145 -0.00052 0.00000 -0.00710 -0.00742 1.26403 D70 -2.96983 -0.00116 0.00000 -0.00946 -0.00973 -2.97957 D71 -2.80777 0.00247 0.00000 -0.00411 -0.00447 -2.81223 D72 -0.62879 0.00305 0.00000 -0.00359 -0.00375 -0.63254 D73 1.41312 0.00241 0.00000 -0.00596 -0.00607 1.40705 D74 -0.40816 0.00023 0.00000 0.00292 0.00292 -0.40524 D75 -2.60588 0.00025 0.00000 0.00387 0.00381 -2.60206 D76 1.61951 0.00087 0.00000 0.00614 0.00604 1.62554 D77 -2.51988 0.00078 0.00000 0.00337 0.00340 -2.51648 D78 1.56559 0.00080 0.00000 0.00432 0.00429 1.56988 D79 -0.49221 0.00141 0.00000 0.00659 0.00651 -0.48570 D80 1.70955 0.00141 0.00000 0.00667 0.00670 1.71625 D81 -0.48817 0.00143 0.00000 0.00762 0.00759 -0.48058 D82 -2.54597 0.00204 0.00000 0.00989 0.00982 -2.53615 D83 0.35476 0.00095 0.00000 -0.00706 -0.00741 0.34735 D84 -2.74441 0.00111 0.00000 -0.00522 -0.00499 -2.74940 D85 -0.40959 -0.00045 0.00000 -0.00081 -0.00118 -0.41077 D86 2.64498 -0.00095 0.00000 -0.00410 -0.00374 2.64125 Item Value Threshold Converged? Maximum Force 0.009482 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.129329 0.001800 NO RMS Displacement 0.029972 0.001200 NO Predicted change in Energy=-8.669899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579273 -0.809636 1.651477 2 6 0 1.501221 -1.385609 0.388307 3 6 0 -0.625478 -0.665778 0.060222 4 6 0 1.469336 0.593386 1.751519 5 6 0 -0.584751 0.731955 -0.053464 6 6 0 1.435814 1.347564 0.572330 7 6 0 2.092572 -0.657781 -0.777919 8 6 0 2.316661 0.820217 -0.514001 9 6 0 -1.863083 -1.145286 -0.611434 10 8 0 -2.621928 0.014211 -0.936938 11 6 0 -1.729112 1.125367 -0.929348 12 8 0 -2.010560 2.053340 -1.663593 13 8 0 -2.318076 -2.216429 -0.966451 14 1 0 1.627347 -1.426489 2.558571 15 1 0 1.431729 -2.470305 0.224246 16 1 0 1.360400 1.067687 2.735329 17 1 0 3.080559 -1.124847 -1.034430 18 1 0 1.413563 -0.797806 -1.659660 19 1 0 2.208806 1.402964 -1.461551 20 1 0 3.369975 0.963763 -0.142171 21 1 0 1.319210 2.440006 0.582922 22 1 0 -0.623806 -0.999969 1.117169 23 1 0 -0.749542 1.199744 0.944943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390480 0.000000 3 C 2.722814 2.269062 0.000000 4 C 1.410874 2.403286 2.972242 0.000000 5 C 3.156949 3.005082 1.402940 2.737962 0.000000 6 C 2.416330 2.740142 2.926555 1.400141 2.203015 7 C 2.487670 1.496501 2.844352 2.889965 3.102299 8 C 2.808818 2.518883 3.345758 2.429402 2.939061 9 C 4.133188 3.517922 1.487520 4.439769 2.338696 10 O 5.002870 4.551497 2.332922 4.929674 2.333618 11 C 4.620640 4.298403 2.324964 4.207151 1.493823 12 O 5.663323 5.326281 3.504796 5.089610 2.524184 13 O 4.901219 4.136745 2.514650 5.443061 3.539905 14 H 1.098015 2.174310 3.449007 2.180870 4.046601 15 H 2.194671 1.099232 2.741408 3.423475 3.794441 16 H 2.178757 3.398088 3.755637 1.097593 3.416679 17 H 3.093108 2.141609 3.891493 3.648270 4.224276 18 H 3.315302 2.132456 2.670788 3.684381 2.985513 19 H 3.870769 3.420350 3.824742 3.395004 3.199519 20 H 3.093336 3.048475 4.319723 2.708444 3.962507 21 H 3.430688 3.834884 3.701475 2.190471 2.635810 22 H 2.274922 2.279407 1.108523 2.705997 2.090805 23 H 3.155976 3.472726 2.068404 2.437551 1.114809 6 7 8 9 10 6 C 0.000000 7 C 2.505177 0.000000 8 C 1.494691 1.518008 0.000000 9 C 4.300968 3.989058 4.619844 0.000000 10 O 4.530010 4.764805 5.021771 1.423458 0.000000 11 C 3.510152 4.219931 4.078469 2.296712 1.425428 12 O 4.168329 4.997028 4.644028 3.370459 2.249410 13 O 5.400147 4.681746 5.559381 1.216718 2.251433 14 H 3.417192 3.455360 3.868273 4.723464 5.687753 15 H 3.833706 2.174004 3.486495 3.648262 4.894211 16 H 2.182334 3.981988 3.396148 5.146738 5.518541 17 H 3.376341 1.122527 2.153523 4.961748 5.815954 18 H 3.095946 1.121663 2.178559 3.457734 4.179340 19 H 2.176524 2.174289 1.117621 4.878172 5.053696 20 H 2.097330 2.159939 1.126203 5.661554 6.118513 21 H 1.098698 3.470772 2.195874 4.940425 4.871039 22 H 3.170141 3.329739 3.823629 2.131899 3.039804 23 H 2.221818 3.807396 3.416747 3.026789 2.907369 11 12 13 14 15 11 C 0.000000 12 O 1.216331 0.000000 13 O 3.393502 4.337222 0.000000 14 H 5.472053 6.570406 5.349407 0.000000 15 H 4.924485 5.989712 3.942493 2.564545 0.000000 16 H 4.793565 5.628978 6.166018 2.514640 4.339126 17 H 5.311068 6.034585 5.508307 3.887476 2.472482 18 H 3.756109 4.455745 4.051933 4.270178 2.519263 19 H 3.983403 4.273975 5.817026 4.950280 4.295110 20 H 5.162020 5.696671 6.568636 4.005503 3.960288 21 H 3.647945 4.035308 6.108420 4.352921 4.924679 22 H 3.150712 4.356422 2.948186 2.706889 2.680377 23 H 2.116142 3.020472 4.217104 3.892364 4.329735 16 17 18 19 20 16 H 0.000000 17 H 4.687988 0.000000 18 H 4.774810 1.810178 0.000000 19 H 4.294881 2.707806 2.348413 0.000000 20 H 3.511296 2.289580 3.038658 1.811622 0.000000 21 H 2.553001 4.292592 3.939733 2.459005 2.628819 22 H 3.291005 4.285708 3.450003 4.521899 4.625198 23 H 2.770339 4.898093 3.931054 3.818944 4.267074 21 22 23 21 H 0.000000 22 H 3.986747 0.000000 23 H 2.439066 2.210024 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195259 -1.005300 -0.926561 2 6 0 -1.650257 -1.371223 0.299207 3 6 0 0.435972 -0.704701 -0.294123 4 6 0 -2.154260 0.356363 -1.293656 5 6 0 0.415086 0.693314 -0.409710 6 6 0 -1.704828 1.289883 -0.351878 7 6 0 -1.786532 -0.437481 1.460702 8 6 0 -2.117624 0.986573 1.052295 9 6 0 1.841751 -1.124207 -0.048123 10 8 0 2.646549 0.037206 -0.220319 11 6 0 1.793481 1.171631 -0.089163 12 8 0 2.307722 2.192900 0.325597 13 8 0 2.413871 -2.142889 0.291536 14 1 0 -2.561078 -1.758577 -1.636764 15 1 0 -1.506476 -2.416844 0.606311 16 1 0 -2.421257 0.659012 -2.314355 17 1 0 -2.603743 -0.811409 2.133318 18 1 0 -0.829606 -0.462925 2.045315 19 1 0 -1.680775 1.710101 1.783560 20 1 0 -3.236296 1.115323 1.070418 21 1 0 -1.619428 2.359658 -0.587309 22 1 0 0.053518 -1.205828 -1.205947 23 1 0 0.194834 0.984643 -1.462997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928717 0.6407942 0.5206100 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8993979271 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.396620002829E-01 A.U. after 17 cycles Convg = 0.2235D-08 -V/T = 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.66D-01 Max=5.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.77D-02 Max=6.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.60D-02 Max=2.56D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.64D-03 Max=6.34D-02 LinEq1: Iter= 4 NonCon= 72 RMS=9.14D-04 Max=6.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.66D-04 Max=1.38D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.19D-05 Max=3.61D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.36D-06 Max=1.06D-04 LinEq1: Iter= 8 NonCon= 69 RMS=1.60D-06 Max=3.32D-05 LinEq1: Iter= 9 NonCon= 25 RMS=4.25D-07 Max=6.69D-06 LinEq1: Iter= 10 NonCon= 3 RMS=7.13D-08 Max=6.46D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.18D-08 Max=8.61D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=2.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 111.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000234722 0.010171603 -0.002375043 2 6 0.015785144 0.003212638 -0.011356968 3 6 -0.014524158 -0.008902007 0.040653999 4 6 0.000950146 -0.007683329 -0.003223233 5 6 -0.023244713 0.009405218 0.035955475 6 6 0.017543482 -0.003502485 -0.003406748 7 6 -0.008680076 0.000397257 -0.000966822 8 6 -0.006654610 -0.001517641 -0.003317550 9 6 0.012495721 0.006952443 -0.027019810 10 8 0.006352585 -0.001811355 -0.009058863 11 6 0.013892158 -0.011122853 -0.022647689 12 8 -0.004687550 0.003092536 0.007355802 13 8 -0.003765121 0.000501032 0.006114285 14 1 -0.004317576 -0.000479384 0.000693740 15 1 -0.005901453 -0.001029684 0.004480785 16 1 -0.003365582 0.000058331 0.000337452 17 1 0.000216565 -0.002134506 0.000139677 18 1 0.001153163 0.000583466 -0.002286562 19 1 -0.001589267 0.000722612 -0.000514864 20 1 0.001867567 0.001355661 -0.002319082 21 1 -0.006673796 -0.000006470 0.001021095 22 1 0.004189953 -0.014363092 -0.003286201 23 1 0.008722695 0.016100008 -0.004972874 ------------------------------------------------------------------- Cartesian Forces: Max 0.040653999 RMS 0.010548742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008929537 RMS 0.003056865 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11092 -0.00159 0.00055 0.00189 0.00487 Eigenvalues --- 0.00887 0.01085 0.01130 0.01261 0.01711 Eigenvalues --- 0.01926 0.01964 0.02503 0.02701 0.03156 Eigenvalues --- 0.03427 0.03532 0.03650 0.03703 0.03868 Eigenvalues --- 0.04265 0.04301 0.04449 0.04754 0.05151 Eigenvalues --- 0.06359 0.06948 0.07633 0.07830 0.08283 Eigenvalues --- 0.09577 0.10119 0.11110 0.11172 0.11383 Eigenvalues --- 0.13096 0.15611 0.15898 0.18286 0.26265 Eigenvalues --- 0.30811 0.31338 0.31683 0.31878 0.32063 Eigenvalues --- 0.32442 0.33436 0.35081 0.35540 0.35721 Eigenvalues --- 0.36255 0.36520 0.36816 0.38294 0.39861 Eigenvalues --- 0.40194 0.42052 0.48276 0.52027 0.60311 Eigenvalues --- 0.66271 1.18018 1.191121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 R10 R2 1 0.59062 0.54133 0.16173 -0.15007 0.14965 A23 A12 D35 D34 R1 1 -0.14446 -0.14258 -0.14250 0.13826 -0.13764 RFO step: Lambda0=1.891656139D-06 Lambda=-3.35605841D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.03034691 RMS(Int)= 0.00078311 Iteration 2 RMS(Cart)= 0.00085193 RMS(Int)= 0.00047730 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00047730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62763 0.00212 0.00000 0.00340 0.00351 2.63114 R2 2.66617 -0.00085 0.00000 -0.00082 -0.00114 2.66502 R3 2.07495 0.00065 0.00000 0.00056 0.00056 2.07551 R4 4.28791 -0.00535 0.00000 -0.07260 -0.07196 4.21594 R5 2.82798 -0.00093 0.00000 0.00031 0.00007 2.82805 R6 2.07725 0.00072 0.00000 0.00041 0.00041 2.07766 R7 2.65117 0.00648 0.00000 -0.00111 -0.00008 2.65109 R8 2.81101 -0.00053 0.00000 0.00164 0.00221 2.81322 R9 2.09480 0.00120 0.00000 -0.00017 -0.00017 2.09463 R10 2.64588 0.00101 0.00000 -0.00451 -0.00491 2.64097 R11 2.07415 0.00066 0.00000 0.00027 0.00027 2.07442 R12 4.16310 -0.00448 0.00000 0.04731 0.04679 4.20988 R13 2.82292 -0.00074 0.00000 -0.00355 -0.00370 2.81921 R14 2.10668 0.00101 0.00000 -0.00374 -0.00374 2.10295 R15 2.82456 -0.00018 0.00000 -0.00167 -0.00152 2.82303 R16 2.07624 0.00071 0.00000 -0.00042 -0.00042 2.07582 R17 2.86862 -0.00076 0.00000 -0.00050 -0.00039 2.86822 R18 2.12127 0.00105 0.00000 0.00058 0.00058 2.12185 R19 2.11964 0.00103 0.00000 0.00065 0.00065 2.12029 R20 2.11200 0.00097 0.00000 0.00089 0.00089 2.11289 R21 2.12821 0.00115 0.00000 0.00076 0.00076 2.12897 R22 2.68995 -0.00031 0.00000 -0.00253 -0.00267 2.68727 R23 2.29926 -0.00082 0.00000 -0.00003 -0.00003 2.29923 R24 2.69367 -0.00082 0.00000 0.00161 0.00071 2.69438 R25 2.29853 -0.00100 0.00000 0.00012 0.00012 2.29865 A1 2.06231 0.00063 0.00000 0.00149 0.00175 2.06407 A2 2.11792 -0.00048 0.00000 -0.00203 -0.00219 2.11573 A3 2.09844 -0.00024 0.00000 -0.00040 -0.00055 2.09789 A4 1.62338 -0.00160 0.00000 -0.00346 -0.00334 1.62004 A5 2.07637 0.00077 0.00000 -0.00070 -0.00074 2.07563 A6 2.15063 0.00120 0.00000 -0.00046 -0.00069 2.14994 A7 1.67438 -0.00123 0.00000 0.01254 0.01287 1.68724 A8 1.80515 -0.00184 0.00000 -0.00826 -0.00857 1.79658 A9 1.96990 0.00009 0.00000 0.00117 0.00137 1.97127 A10 1.87608 -0.00073 0.00000 0.00669 0.00472 1.88080 A11 2.40806 -0.00155 0.00000 -0.04931 -0.04988 2.35818 A12 1.33366 -0.00072 0.00000 0.04577 0.04661 1.38027 A13 1.88464 -0.00113 0.00000 0.00030 -0.00152 1.88312 A14 1.95797 0.00482 0.00000 0.01607 0.01575 1.97372 A15 1.91197 0.00275 0.00000 0.01183 0.01332 1.92529 A16 2.06894 0.00000 0.00000 -0.00097 -0.00119 2.06775 A17 2.09557 0.00016 0.00000 0.00016 0.00025 2.09582 A18 2.11735 -0.00021 0.00000 0.00068 0.00079 2.11815 A19 1.85668 0.00042 0.00000 -0.01040 -0.00980 1.84689 A20 1.86258 -0.00046 0.00000 0.00234 0.00303 1.86561 A21 1.91898 0.00611 0.00000 0.02234 0.02182 1.94080 A22 2.49076 -0.00227 0.00000 0.00346 0.00194 2.49270 A23 1.33247 -0.00183 0.00000 -0.02376 -0.02332 1.30914 A24 1.87692 0.00217 0.00000 0.01614 0.01592 1.89284 A25 1.68170 -0.00162 0.00000 -0.00811 -0.00800 1.67370 A26 1.99100 0.00166 0.00000 0.00797 0.00795 1.99895 A27 2.12940 0.00139 0.00000 0.00880 0.00857 2.13797 A28 1.80849 -0.00221 0.00000 -0.02424 -0.02471 1.78378 A29 1.75508 -0.00164 0.00000 -0.00271 -0.00240 1.75268 A30 2.00463 0.00016 0.00000 0.00329 0.00293 2.00756 A31 1.97837 0.00066 0.00000 0.00052 0.00023 1.97859 A32 1.90023 -0.00080 0.00000 -0.00059 -0.00045 1.89979 A33 1.88881 0.00059 0.00000 0.00175 0.00179 1.89060 A34 1.89117 0.00024 0.00000 0.00109 0.00105 1.89221 A35 1.92579 -0.00030 0.00000 -0.00152 -0.00131 1.92448 A36 1.87678 -0.00045 0.00000 -0.00137 -0.00141 1.87537 A37 1.96371 0.00073 0.00000 0.00071 0.00089 1.96459 A38 1.95558 -0.00061 0.00000 -0.00138 -0.00138 1.95420 A39 1.84029 0.00035 0.00000 0.00173 0.00162 1.84191 A40 1.92413 0.00027 0.00000 -0.00042 -0.00057 1.92356 A41 1.89607 -0.00040 0.00000 0.00086 0.00090 1.89697 A42 1.87939 -0.00038 0.00000 -0.00142 -0.00139 1.87800 A43 1.85898 0.00002 0.00000 -0.00134 -0.00041 1.85857 A44 2.38424 0.00136 0.00000 0.00053 0.00006 2.38430 A45 2.03871 -0.00139 0.00000 0.00075 0.00031 2.03902 A46 1.87533 0.00162 0.00000 0.00062 0.00043 1.87576 A47 1.85214 -0.00004 0.00000 0.00272 0.00267 1.85482 A48 2.39224 0.00143 0.00000 0.00085 0.00085 2.39309 A49 2.03373 -0.00145 0.00000 -0.00380 -0.00379 2.02994 D1 -1.09527 -0.00150 0.00000 -0.01085 -0.01111 -1.10637 D2 0.62355 -0.00372 0.00000 0.00152 0.00171 0.62525 D3 -2.98381 0.00156 0.00000 0.00184 0.00191 -2.98190 D4 1.94453 -0.00248 0.00000 -0.02138 -0.02168 1.92285 D5 -2.61985 -0.00470 0.00000 -0.00900 -0.00887 -2.62871 D6 0.05598 0.00058 0.00000 -0.00869 -0.00866 0.04732 D7 -0.12108 0.00002 0.00000 -0.01416 -0.01428 -0.13536 D8 2.96585 -0.00090 0.00000 -0.01683 -0.01698 2.94887 D9 3.12114 0.00101 0.00000 -0.00365 -0.00372 3.11742 D10 -0.07512 0.00008 0.00000 -0.00632 -0.00642 -0.08154 D11 1.18715 -0.00022 0.00000 0.03993 0.04016 1.22731 D12 -2.54049 -0.00853 0.00000 -0.05318 -0.05180 -2.59229 D13 -0.72113 -0.00525 0.00000 0.01249 0.01200 -0.70912 D14 -0.89925 -0.00062 0.00000 0.03965 0.03987 -0.85938 D15 1.65630 -0.00893 0.00000 -0.05345 -0.05209 1.60421 D16 -2.80753 -0.00565 0.00000 0.01221 0.01172 -2.79581 D17 -2.91065 0.00009 0.00000 0.03638 0.03642 -2.87423 D18 -0.35510 -0.00823 0.00000 -0.05672 -0.05555 -0.41065 D19 1.46426 -0.00494 0.00000 0.00894 0.00826 1.47252 D20 -0.32374 0.00340 0.00000 0.00553 0.00554 -0.31820 D21 1.78238 0.00357 0.00000 0.00684 0.00670 1.78908 D22 -2.46581 0.00292 0.00000 0.00586 0.00576 -2.46005 D23 1.36527 0.00099 0.00000 0.00856 0.00888 1.37415 D24 -2.81179 0.00116 0.00000 0.00986 0.01004 -2.80175 D25 -0.77680 0.00051 0.00000 0.00888 0.00911 -0.76769 D26 -3.04535 -0.00162 0.00000 0.00561 0.00582 -3.03953 D27 -0.93922 -0.00145 0.00000 0.00691 0.00698 -0.93225 D28 1.09577 -0.00210 0.00000 0.00593 0.00604 1.10181 D29 -0.19992 0.00008 0.00000 -0.04447 -0.04495 -0.24487 D30 2.63758 -0.00499 0.00000 -0.05247 -0.05362 2.58396 D31 -1.61500 0.00047 0.00000 -0.02059 -0.02122 -1.63623 D32 -2.94164 0.00594 0.00000 0.03797 0.03898 -2.90266 D33 -0.10414 0.00087 0.00000 0.02996 0.03032 -0.07383 D34 1.92646 0.00633 0.00000 0.06184 0.06271 1.98917 D35 1.23295 0.00027 0.00000 0.01305 0.01327 1.24622 D36 -2.21274 -0.00480 0.00000 0.00505 0.00461 -2.20813 D37 -0.18213 0.00066 0.00000 0.03693 0.03700 -0.14513 D38 -2.69891 0.00756 0.00000 0.06859 0.06698 -2.63192 D39 0.38441 0.00717 0.00000 0.06701 0.06609 0.45050 D40 -0.14518 -0.00070 0.00000 -0.02354 -0.02376 -0.16894 D41 2.93814 -0.00109 0.00000 -0.02512 -0.02465 2.91348 D42 1.99189 0.00618 0.00000 0.00354 0.00301 1.99489 D43 -1.20798 0.00579 0.00000 0.00195 0.00211 -1.20587 D44 1.24500 0.00070 0.00000 -0.01239 -0.01279 1.23221 D45 -0.64021 0.00357 0.00000 0.01692 0.01708 -0.62313 D46 3.10692 -0.00199 0.00000 -0.01859 -0.01867 3.08825 D47 -1.84121 0.00163 0.00000 -0.00967 -0.01003 -1.85125 D48 2.55677 0.00450 0.00000 0.01965 0.01983 2.57660 D49 0.02071 -0.00106 0.00000 -0.01587 -0.01592 0.00479 D50 -0.84145 -0.00091 0.00000 0.03616 0.03617 -0.80527 D51 1.19536 -0.00022 0.00000 0.03596 0.03624 1.23160 D52 -3.01052 -0.00144 0.00000 0.03007 0.03018 -2.98034 D53 2.79322 0.00625 0.00000 0.05193 0.05196 2.84518 D54 -1.45316 0.00694 0.00000 0.05173 0.05203 -1.40113 D55 0.62415 0.00571 0.00000 0.04584 0.04597 0.67012 D56 1.02834 0.00504 0.00000 0.05590 0.05577 1.08411 D57 3.06515 0.00573 0.00000 0.05571 0.05583 3.12098 D58 -1.14073 0.00450 0.00000 0.04982 0.04978 -1.09095 D59 0.31695 -0.00076 0.00000 -0.02623 -0.02653 0.29042 D60 -2.70686 0.00004 0.00000 -0.02338 -0.02328 -2.73014 D61 2.96452 -0.00779 0.00000 -0.04406 -0.04445 2.92007 D62 -0.05929 -0.00699 0.00000 -0.04121 -0.04120 -0.10049 D63 -1.74150 -0.00874 0.00000 -0.06167 -0.06216 -1.80366 D64 1.51788 -0.00794 0.00000 -0.05882 -0.05892 1.45896 D65 0.89028 -0.00337 0.00000 -0.00911 -0.00910 0.88117 D66 3.06997 -0.00292 0.00000 -0.01021 -0.01026 3.05971 D67 -1.17363 -0.00349 0.00000 -0.01159 -0.01167 -1.18530 D68 -0.91567 -0.00095 0.00000 0.00994 0.01014 -0.90553 D69 1.26403 -0.00051 0.00000 0.00884 0.00898 1.27301 D70 -2.97957 -0.00108 0.00000 0.00746 0.00757 -2.97200 D71 -2.81223 0.00218 0.00000 0.02561 0.02576 -2.78647 D72 -0.63254 0.00262 0.00000 0.02451 0.02461 -0.60793 D73 1.40705 0.00205 0.00000 0.02313 0.02319 1.43024 D74 -0.40524 0.00028 0.00000 0.00080 0.00084 -0.40439 D75 -2.60206 0.00033 0.00000 0.00242 0.00244 -2.59963 D76 1.62554 0.00088 0.00000 0.00388 0.00392 1.62947 D77 -2.51648 0.00070 0.00000 0.00045 0.00053 -2.51595 D78 1.56988 0.00075 0.00000 0.00207 0.00212 1.57200 D79 -0.48570 0.00130 0.00000 0.00353 0.00361 -0.48209 D80 1.71625 0.00128 0.00000 0.00232 0.00235 1.71860 D81 -0.48058 0.00133 0.00000 0.00394 0.00395 -0.47663 D82 -2.53615 0.00188 0.00000 0.00540 0.00543 -2.53072 D83 0.34735 0.00067 0.00000 0.00632 0.00643 0.35378 D84 -2.74940 0.00087 0.00000 0.00753 0.00712 -2.74228 D85 -0.41077 -0.00024 0.00000 0.01129 0.01161 -0.39916 D86 2.64125 -0.00064 0.00000 0.00938 0.00940 2.65065 Item Value Threshold Converged? Maximum Force 0.008930 0.000450 NO RMS Force 0.003057 0.000300 NO Maximum Displacement 0.124224 0.001800 NO RMS Displacement 0.030532 0.001200 NO Predicted change in Energy=-7.709631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574138 -0.812443 1.647701 2 6 0 1.471043 -1.376623 0.378972 3 6 0 -0.624491 -0.659909 0.110027 4 6 0 1.482204 0.589982 1.764372 5 6 0 -0.583731 0.734012 -0.043087 6 6 0 1.458026 1.355648 0.595486 7 6 0 2.056128 -0.645142 -0.788179 8 6 0 2.310103 0.825375 -0.511071 9 6 0 -1.827739 -1.163888 -0.607188 10 8 0 -2.587947 -0.019379 -0.973784 11 6 0 -1.709873 1.103692 -0.949066 12 8 0 -1.986284 2.020698 -1.698942 13 8 0 -2.252340 -2.244601 -0.970687 14 1 0 1.618173 -1.440018 2.547981 15 1 0 1.384925 -2.459114 0.206973 16 1 0 1.377133 1.054098 2.753606 17 1 0 3.031238 -1.127202 -1.066636 18 1 0 1.361621 -0.761697 -1.661663 19 1 0 2.194486 1.421024 -1.450201 20 1 0 3.373104 0.947955 -0.158595 21 1 0 1.338599 2.447545 0.607590 22 1 0 -0.646711 -0.980153 1.170956 23 1 0 -0.731674 1.250407 0.931512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392337 0.000000 3 C 2.687318 2.230980 0.000000 4 C 1.410269 2.405616 2.955884 0.000000 5 C 3.147489 2.975737 1.402898 2.748771 0.000000 6 C 2.412728 2.740867 2.938541 1.397542 2.227775 7 C 2.488738 1.496539 2.827138 2.893170 3.070193 8 C 2.807916 2.518927 3.347190 2.432790 2.932854 9 C 4.096438 3.449598 1.488689 4.433518 2.338330 10 O 4.982377 4.488591 2.332398 4.943172 2.334668 11 C 4.604292 4.246631 2.325945 4.220901 1.491864 12 O 5.648302 5.273767 3.508917 5.106066 2.522810 13 O 4.852728 4.054447 2.515767 5.427912 3.537914 14 H 1.098314 2.174918 3.403194 2.180235 4.035891 15 H 2.196139 1.099449 2.698942 3.425192 3.759547 16 H 2.178489 3.399428 3.732671 1.097738 3.430588 17 H 3.096747 2.141542 3.868753 3.655521 4.192824 18 H 3.316570 2.134080 2.663436 3.685010 2.939614 19 H 3.869135 3.419952 3.835522 3.395800 3.189114 20 H 3.098062 3.051308 4.317193 2.720561 3.964298 21 H 3.429990 3.833284 3.709119 2.193014 2.656112 22 H 2.277626 2.295497 1.108432 2.711041 2.101483 23 H 3.175696 3.472542 2.082219 2.455825 1.112831 6 7 8 9 10 6 C 0.000000 7 C 2.505078 0.000000 8 C 1.493885 1.517799 0.000000 9 C 4.311698 3.922534 4.592183 0.000000 10 O 4.552275 4.689718 4.991854 1.422043 0.000000 11 C 3.533371 4.155367 4.053334 2.296234 1.425803 12 O 4.191654 4.927198 4.615060 3.370259 2.247169 13 O 5.401991 4.599399 5.518323 1.216700 2.250390 14 H 3.413741 3.457397 3.868924 4.680347 5.666787 15 H 3.835192 2.175163 3.487035 3.558325 4.809387 16 H 2.180587 3.986564 3.403067 5.146417 5.546859 17 H 3.376713 1.122836 2.154356 4.880788 5.728100 18 H 3.096315 1.122007 2.177678 3.383149 4.077168 19 H 2.175197 2.174042 1.118092 4.854970 5.017310 20 H 2.098184 2.160731 1.126603 5.631153 6.093799 21 H 1.098476 3.468102 2.196966 4.954173 4.899410 22 H 3.196412 3.354963 3.851220 2.142518 3.048179 23 H 2.217832 3.784479 3.393244 3.065579 2.947585 11 12 13 14 15 11 C 0.000000 12 O 1.216395 0.000000 13 O 3.392021 4.335196 0.000000 14 H 5.456711 6.557821 5.292376 0.000000 15 H 4.858785 5.921678 3.829176 2.563841 0.000000 16 H 4.820980 5.663221 6.158315 2.514159 4.339132 17 H 5.241073 5.956896 5.401294 3.893593 2.471116 18 H 3.663544 4.353341 3.967010 4.271656 2.524593 19 H 3.949159 4.230877 5.782820 4.950066 4.296171 20 H 5.146432 5.678599 6.519013 4.013446 3.961643 21 H 3.677268 4.069046 6.115720 4.353898 4.923205 22 H 3.157091 4.363013 2.960322 2.690236 2.691493 23 H 2.124846 3.014412 4.259797 3.920860 4.331916 16 17 18 19 20 16 H 0.000000 17 H 4.699829 0.000000 18 H 4.774093 1.809771 0.000000 19 H 4.298220 2.709379 2.345773 0.000000 20 H 3.532150 2.290784 3.037793 1.811402 0.000000 21 H 2.559016 4.294983 3.930557 2.453730 2.641027 22 H 3.277027 4.307638 3.479203 4.550661 4.652335 23 H 2.793856 4.879050 3.892943 3.776781 4.257818 21 22 23 21 H 0.000000 22 H 4.000994 0.000000 23 H 2.413316 2.244984 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184295 -1.028032 -0.893735 2 6 0 -1.593924 -1.368482 0.320414 3 6 0 0.426499 -0.699288 -0.348424 4 6 0 -2.183931 0.328504 -1.279312 5 6 0 0.406037 0.700655 -0.437107 6 6 0 -1.742895 1.282795 -0.358475 7 6 0 -1.716532 -0.424119 1.474873 8 6 0 -2.098863 0.985391 1.061571 9 6 0 1.825485 -1.119005 -0.060551 10 8 0 2.634231 0.040718 -0.212802 11 6 0 1.779475 1.176412 -0.100979 12 8 0 2.291556 2.197420 0.317269 13 8 0 2.387025 -2.136686 0.299113 14 1 0 -2.546407 -1.799287 -1.586796 15 1 0 -1.417891 -2.407608 0.633491 16 1 0 -2.473277 0.610485 -2.299995 17 1 0 -2.500140 -0.812091 2.179285 18 1 0 -0.740786 -0.415514 2.028719 19 1 0 -1.654907 1.729104 1.768623 20 1 0 -3.219372 1.087128 1.119397 21 1 0 -1.668621 2.350661 -0.605039 22 1 0 0.056196 -1.198390 -1.266244 23 1 0 0.160379 1.034924 -1.469730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913398 0.6485681 0.5261852 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.5940917909 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.319720638150E-01 A.U. after 16 cycles Convg = 0.9552D-08 -V/T = 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.72D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.69D-02 Max=6.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.55D-02 Max=2.47D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.54D-03 Max=6.30D-02 LinEq1: Iter= 4 NonCon= 72 RMS=8.98D-04 Max=6.72D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.60D-04 Max=1.37D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.97D-05 Max=2.67D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.77D-06 Max=8.95D-05 LinEq1: Iter= 8 NonCon= 69 RMS=1.40D-06 Max=2.46D-05 LinEq1: Iter= 9 NonCon= 25 RMS=3.88D-07 Max=6.32D-06 LinEq1: Iter= 10 NonCon= 3 RMS=6.47D-08 Max=6.11D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.62D-09 Max=1.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 110.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000527258 0.008960175 -0.002125468 2 6 0.013608747 0.003468389 -0.010931136 3 6 -0.014080124 -0.008288764 0.037336214 4 6 0.001156290 -0.007076117 -0.002983144 5 6 -0.023527919 0.010651688 0.035937955 6 6 0.016829977 -0.004067855 -0.004586269 7 6 -0.007616463 0.000154858 -0.001104459 8 6 -0.005927377 -0.000913599 -0.003004743 9 6 0.012231042 0.007148736 -0.024433776 10 8 0.006268650 -0.002052307 -0.008889296 11 6 0.014512437 -0.012273594 -0.022163835 12 8 -0.004777690 0.003520861 0.007102617 13 8 -0.003823010 0.000161898 0.005833570 14 1 -0.004014771 -0.000346678 0.000629543 15 1 -0.005173629 -0.000942591 0.004652253 16 1 -0.003062496 0.000039092 0.000266853 17 1 0.000097505 -0.001870091 0.000147279 18 1 0.001118410 0.000536823 -0.002025842 19 1 -0.001515887 0.000629173 -0.000348163 20 1 0.001578233 0.001235068 -0.002236408 21 1 -0.006210698 -0.000088506 0.001457291 22 1 0.003502353 -0.013019155 -0.003007375 23 1 0.008299164 0.014432495 -0.005523663 ------------------------------------------------------------------- Cartesian Forces: Max 0.037336214 RMS 0.010107643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008536327 RMS 0.002894770 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10745 -0.00114 0.00109 0.00195 0.00495 Eigenvalues --- 0.00894 0.01098 0.01152 0.01245 0.01719 Eigenvalues --- 0.01937 0.01977 0.02486 0.02685 0.03153 Eigenvalues --- 0.03432 0.03546 0.03656 0.03721 0.03863 Eigenvalues --- 0.04228 0.04366 0.04441 0.04761 0.05188 Eigenvalues --- 0.06268 0.06953 0.07635 0.07844 0.08304 Eigenvalues --- 0.09587 0.10079 0.11111 0.11161 0.11415 Eigenvalues --- 0.13103 0.15610 0.15928 0.18182 0.26112 Eigenvalues --- 0.30806 0.31615 0.31679 0.31892 0.32019 Eigenvalues --- 0.32416 0.33621 0.35081 0.35520 0.35737 Eigenvalues --- 0.36348 0.36519 0.36819 0.38418 0.39875 Eigenvalues --- 0.40263 0.42187 0.48352 0.52181 0.60336 Eigenvalues --- 0.66333 1.18099 1.191821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 R2 R10 1 0.56941 0.56236 0.16316 0.14820 -0.14559 A12 D35 A23 R1 D34 1 -0.14441 -0.14371 -0.14158 -0.14025 0.13509 RFO step: Lambda0=4.444211293D-06 Lambda=-3.25439070D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.02948966 RMS(Int)= 0.00098761 Iteration 2 RMS(Cart)= 0.00101651 RMS(Int)= 0.00053232 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00053231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63114 0.00178 0.00000 -0.00345 -0.00398 2.62716 R2 2.66502 -0.00068 0.00000 0.00040 -0.00026 2.66476 R3 2.07551 0.00055 0.00000 0.00049 0.00049 2.07600 R4 4.21594 -0.00464 0.00000 0.02938 0.02917 4.24511 R5 2.82805 -0.00066 0.00000 -0.00193 -0.00172 2.82633 R6 2.07766 0.00061 0.00000 0.00011 0.00011 2.07777 R7 2.65109 0.00526 0.00000 -0.00268 -0.00124 2.64986 R8 2.81322 -0.00048 0.00000 -0.00219 -0.00224 2.81097 R9 2.09463 0.00081 0.00000 -0.00358 -0.00358 2.09105 R10 2.64097 0.00108 0.00000 -0.00082 -0.00095 2.64002 R11 2.07442 0.00055 0.00000 0.00050 0.00050 2.07493 R12 4.20988 -0.00394 0.00000 -0.03719 -0.03653 4.17336 R13 2.81921 -0.00073 0.00000 0.00020 0.00071 2.81993 R14 2.10295 0.00076 0.00000 -0.00217 -0.00217 2.10078 R15 2.82303 -0.00015 0.00000 -0.00007 -0.00018 2.82285 R16 2.07582 0.00060 0.00000 0.00049 0.00049 2.07631 R17 2.86822 -0.00063 0.00000 -0.00080 -0.00084 2.86738 R18 2.12185 0.00085 0.00000 0.00098 0.00098 2.12283 R19 2.12029 0.00083 0.00000 0.00063 0.00063 2.12092 R20 2.11289 0.00078 0.00000 0.00076 0.00076 2.11365 R21 2.12897 0.00092 0.00000 0.00053 0.00053 2.12950 R22 2.68727 -0.00030 0.00000 0.00133 0.00028 2.68756 R23 2.29923 -0.00055 0.00000 0.00010 0.00010 2.29933 R24 2.69438 -0.00051 0.00000 -0.00149 -0.00181 2.69257 R25 2.29865 -0.00064 0.00000 0.00007 0.00007 2.29872 A1 2.06407 0.00052 0.00000 0.00277 0.00258 2.06664 A2 2.11573 -0.00042 0.00000 -0.00103 -0.00092 2.11481 A3 2.09789 -0.00019 0.00000 -0.00194 -0.00186 2.09603 A4 1.62004 -0.00134 0.00000 -0.00712 -0.00684 1.61320 A5 2.07563 0.00072 0.00000 0.00590 0.00598 2.08161 A6 2.14994 0.00092 0.00000 0.00352 0.00321 2.15315 A7 1.68724 -0.00103 0.00000 -0.01252 -0.01288 1.67436 A8 1.79658 -0.00170 0.00000 -0.00611 -0.00602 1.79056 A9 1.97127 0.00016 0.00000 0.00186 0.00172 1.97299 A10 1.88080 -0.00090 0.00000 -0.00851 -0.00801 1.87279 A11 2.35818 -0.00226 0.00000 -0.01382 -0.01598 2.34220 A12 1.38027 -0.00011 0.00000 -0.00932 -0.00860 1.37167 A13 1.88312 -0.00097 0.00000 -0.00047 -0.00005 1.88307 A14 1.97372 0.00435 0.00000 0.02220 0.02168 1.99541 A15 1.92529 0.00261 0.00000 0.02229 0.02208 1.94737 A16 2.06775 -0.00001 0.00000 0.00121 0.00142 2.06918 A17 2.09582 0.00012 0.00000 -0.00107 -0.00119 2.09463 A18 2.11815 -0.00015 0.00000 -0.00067 -0.00081 2.11734 A19 1.84689 0.00073 0.00000 0.01704 0.01566 1.86255 A20 1.86561 -0.00030 0.00000 0.00114 -0.00043 1.86518 A21 1.94080 0.00542 0.00000 0.02230 0.02191 1.96272 A22 2.49270 -0.00287 0.00000 -0.05058 -0.05150 2.44120 A23 1.30914 -0.00124 0.00000 0.02645 0.02736 1.33650 A24 1.89284 0.00203 0.00000 0.01773 0.01903 1.91187 A25 1.67370 -0.00149 0.00000 -0.00914 -0.00877 1.66493 A26 1.99895 0.00147 0.00000 0.00472 0.00467 2.00362 A27 2.13797 0.00118 0.00000 0.00219 0.00186 2.13983 A28 1.78378 -0.00205 0.00000 0.00376 0.00404 1.78782 A29 1.75268 -0.00137 0.00000 -0.00464 -0.00506 1.74762 A30 2.00756 0.00005 0.00000 -0.00108 -0.00087 2.00669 A31 1.97859 0.00058 0.00000 0.00163 0.00152 1.98011 A32 1.89979 -0.00067 0.00000 -0.00165 -0.00165 1.89813 A33 1.89060 0.00052 0.00000 0.00166 0.00173 1.89233 A34 1.89221 0.00021 0.00000 0.00109 0.00110 1.89332 A35 1.92448 -0.00028 0.00000 -0.00029 -0.00025 1.92423 A36 1.87537 -0.00042 0.00000 -0.00272 -0.00274 1.87263 A37 1.96459 0.00061 0.00000 0.00223 0.00199 1.96658 A38 1.95420 -0.00055 0.00000 -0.00195 -0.00191 1.95229 A39 1.84191 0.00034 0.00000 0.00132 0.00143 1.84334 A40 1.92356 0.00022 0.00000 0.00008 0.00035 1.92390 A41 1.89697 -0.00031 0.00000 -0.00015 -0.00029 1.89668 A42 1.87800 -0.00035 0.00000 -0.00162 -0.00166 1.87634 A43 1.85857 0.00009 0.00000 0.00152 0.00181 1.86038 A44 2.38430 0.00102 0.00000 0.00080 0.00065 2.38495 A45 2.03902 -0.00113 0.00000 -0.00246 -0.00262 2.03640 A46 1.87576 0.00126 0.00000 -0.00021 -0.00041 1.87535 A47 1.85482 -0.00002 0.00000 -0.00073 0.00027 1.85508 A48 2.39309 0.00108 0.00000 -0.00006 -0.00054 2.39255 A49 2.02994 -0.00112 0.00000 0.00038 -0.00006 2.02987 D1 -1.10637 -0.00142 0.00000 -0.00407 -0.00381 -1.11019 D2 0.62525 -0.00326 0.00000 -0.02170 -0.02176 0.60349 D3 -2.98190 0.00137 0.00000 0.00748 0.00754 -2.97437 D4 1.92285 -0.00236 0.00000 -0.00614 -0.00591 1.91694 D5 -2.62871 -0.00421 0.00000 -0.02378 -0.02386 -2.65257 D6 0.04732 0.00042 0.00000 0.00541 0.00544 0.05276 D7 -0.13536 0.00004 0.00000 0.01226 0.01234 -0.12302 D8 2.94887 -0.00091 0.00000 0.00190 0.00197 2.95084 D9 3.11742 0.00099 0.00000 0.01425 0.01436 3.13177 D10 -0.08154 0.00004 0.00000 0.00389 0.00399 -0.07755 D11 1.22731 -0.00019 0.00000 -0.02780 -0.02781 1.19950 D12 -2.59229 -0.00815 0.00000 -0.07016 -0.06988 -2.66217 D13 -0.70912 -0.00482 0.00000 -0.04939 -0.04907 -0.75820 D14 -0.85938 -0.00057 0.00000 -0.03108 -0.03133 -0.89071 D15 1.60421 -0.00854 0.00000 -0.07345 -0.07340 1.53081 D16 -2.79581 -0.00520 0.00000 -0.05268 -0.05259 -2.84841 D17 -2.87423 -0.00002 0.00000 -0.02770 -0.02785 -2.90208 D18 -0.41065 -0.00798 0.00000 -0.07006 -0.06992 -0.48056 D19 1.47252 -0.00465 0.00000 -0.04929 -0.04911 1.42340 D20 -0.31820 0.00293 0.00000 0.01244 0.01247 -0.30573 D21 1.78908 0.00310 0.00000 0.01372 0.01370 1.80278 D22 -2.46005 0.00252 0.00000 0.01051 0.01051 -2.44954 D23 1.37415 0.00092 0.00000 -0.00186 -0.00177 1.37238 D24 -2.80175 0.00109 0.00000 -0.00058 -0.00055 -2.80230 D25 -0.76769 0.00051 0.00000 -0.00379 -0.00374 -0.77143 D26 -3.03953 -0.00143 0.00000 -0.01420 -0.01420 -3.05373 D27 -0.93225 -0.00126 0.00000 -0.01292 -0.01297 -0.94522 D28 1.10181 -0.00184 0.00000 -0.01613 -0.01616 1.08565 D29 -0.24487 0.00002 0.00000 0.03095 0.03153 -0.21334 D30 2.58396 -0.00531 0.00000 -0.04309 -0.04477 2.53919 D31 -1.63623 -0.00005 0.00000 -0.00868 -0.00930 -1.64552 D32 -2.90266 0.00624 0.00000 0.06581 0.06764 -2.83502 D33 -0.07383 0.00091 0.00000 -0.00824 -0.00866 -0.08249 D34 1.98917 0.00617 0.00000 0.02617 0.02681 2.01598 D35 1.24622 0.00078 0.00000 0.02344 0.02459 1.27081 D36 -2.20813 -0.00455 0.00000 -0.05061 -0.05171 -2.25984 D37 -0.14513 0.00071 0.00000 -0.01620 -0.01624 -0.16137 D38 -2.63192 0.00729 0.00000 0.05390 0.05417 -2.57775 D39 0.45050 0.00697 0.00000 0.05070 0.05047 0.50097 D40 -0.16894 -0.00066 0.00000 0.00940 0.00983 -0.15911 D41 2.91348 -0.00098 0.00000 0.00620 0.00614 2.91962 D42 1.99489 0.00577 0.00000 0.05093 0.05181 2.04670 D43 -1.20587 0.00545 0.00000 0.04772 0.04811 -1.15776 D44 1.23221 0.00043 0.00000 0.00596 0.00627 1.23848 D45 -0.62313 0.00314 0.00000 0.00521 0.00507 -0.61806 D46 3.08825 -0.00193 0.00000 -0.00541 -0.00545 3.08280 D47 -1.85125 0.00138 0.00000 0.01647 0.01679 -1.83445 D48 2.57660 0.00409 0.00000 0.01572 0.01559 2.59219 D49 0.00479 -0.00097 0.00000 0.00511 0.00507 0.00986 D50 -0.80527 -0.00074 0.00000 -0.02777 -0.02816 -0.83344 D51 1.23160 -0.00010 0.00000 -0.02466 -0.02496 1.20663 D52 -2.98034 -0.00119 0.00000 -0.02620 -0.02634 -3.00668 D53 2.84518 0.00640 0.00000 0.06257 0.06124 2.90643 D54 -1.40113 0.00704 0.00000 0.06568 0.06444 -1.33669 D55 0.67012 0.00595 0.00000 0.06414 0.06306 0.73318 D56 1.08411 0.00459 0.00000 -0.00187 -0.00160 1.08251 D57 3.12098 0.00523 0.00000 0.00124 0.00160 3.12258 D58 -1.09095 0.00414 0.00000 -0.00030 0.00022 -1.09073 D59 0.29042 -0.00086 0.00000 0.00434 0.00467 0.29509 D60 -2.73014 -0.00012 0.00000 0.00892 0.00844 -2.72170 D61 2.92007 -0.00789 0.00000 -0.08414 -0.08220 2.83787 D62 -0.10049 -0.00715 0.00000 -0.07955 -0.07843 -0.17892 D63 -1.80366 -0.00822 0.00000 -0.03238 -0.03200 -1.83566 D64 1.45896 -0.00749 0.00000 -0.02779 -0.02823 1.43074 D65 0.88117 -0.00302 0.00000 -0.01358 -0.01360 0.86757 D66 3.05971 -0.00269 0.00000 -0.01327 -0.01310 3.04661 D67 -1.18530 -0.00319 0.00000 -0.01543 -0.01522 -1.20052 D68 -0.90553 -0.00074 0.00000 -0.00657 -0.00713 -0.91266 D69 1.27301 -0.00040 0.00000 -0.00626 -0.00663 1.26638 D70 -2.97200 -0.00090 0.00000 -0.00842 -0.00875 -2.98075 D71 -2.78647 0.00199 0.00000 -0.00286 -0.00316 -2.78963 D72 -0.60793 0.00232 0.00000 -0.00255 -0.00266 -0.61059 D73 1.43024 0.00182 0.00000 -0.00471 -0.00478 1.42546 D74 -0.40439 0.00029 0.00000 0.00425 0.00424 -0.40015 D75 -2.59963 0.00039 0.00000 0.00508 0.00500 -2.59462 D76 1.62947 0.00087 0.00000 0.00709 0.00699 1.63645 D77 -2.51595 0.00063 0.00000 0.00452 0.00458 -2.51137 D78 1.57200 0.00072 0.00000 0.00535 0.00534 1.57734 D79 -0.48209 0.00121 0.00000 0.00736 0.00732 -0.47477 D80 1.71860 0.00116 0.00000 0.00733 0.00737 1.72597 D81 -0.47663 0.00125 0.00000 0.00816 0.00813 -0.46850 D82 -2.53072 0.00174 0.00000 0.01017 0.01011 -2.52061 D83 0.35378 0.00049 0.00000 -0.00660 -0.00686 0.34691 D84 -2.74228 0.00066 0.00000 -0.00423 -0.00412 -2.74639 D85 -0.39916 0.00002 0.00000 0.00216 0.00191 -0.39725 D86 2.65065 -0.00038 0.00000 -0.00133 -0.00100 2.64965 Item Value Threshold Converged? Maximum Force 0.008536 0.000450 NO RMS Force 0.002895 0.000300 NO Maximum Displacement 0.137009 0.001800 NO RMS Displacement 0.029924 0.001200 NO Predicted change in Energy=-8.989333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582960 -0.804844 1.657608 2 6 0 1.480566 -1.380479 0.396298 3 6 0 -0.633319 -0.665948 0.136847 4 6 0 1.488938 0.598085 1.764457 5 6 0 -0.589302 0.729998 0.011614 6 6 0 1.447663 1.355869 0.591519 7 6 0 2.035937 -0.653113 -0.786666 8 6 0 2.279286 0.822229 -0.528764 9 6 0 -1.806745 -1.157173 -0.634149 10 8 0 -2.549222 -0.007275 -1.020278 11 6 0 -1.673595 1.113826 -0.939054 12 8 0 -1.913782 2.040836 -1.689165 13 8 0 -2.218654 -2.231595 -1.029676 14 1 0 1.626482 -1.424601 2.563628 15 1 0 1.389339 -2.463740 0.231552 16 1 0 1.385598 1.068037 2.751411 17 1 0 3.010756 -1.129114 -1.078335 18 1 0 1.329042 -0.785418 -1.648319 19 1 0 2.135016 1.408428 -1.470352 20 1 0 3.349624 0.960008 -0.204319 21 1 0 1.320622 2.447227 0.595932 22 1 0 -0.651858 -1.029530 1.181783 23 1 0 -0.745220 1.248553 0.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390231 0.000000 3 C 2.691449 2.246414 0.000000 4 C 1.410130 2.405545 2.958187 0.000000 5 C 3.127900 2.981015 1.402244 2.721937 0.000000 6 C 2.413199 2.743500 2.936827 1.397041 2.208445 7 C 2.490519 1.495627 2.824530 2.893602 3.072804 8 C 2.812909 2.519050 3.337811 2.435930 2.920499 9 C 4.106870 3.452260 1.487503 4.437992 2.336791 10 O 4.988198 4.486822 2.333126 4.942464 2.334451 11 C 4.585749 4.237151 2.325367 4.192443 1.492241 12 O 5.614800 5.251299 3.507219 5.058413 2.522933 13 O 4.869229 4.054877 2.515018 5.436958 3.536963 14 H 1.098574 2.172684 3.401693 2.179186 4.008088 15 H 2.196147 1.099508 2.707798 3.425564 3.763423 16 H 2.177852 3.398647 3.730774 1.098003 3.394258 17 H 3.103085 2.139909 3.869170 3.657952 4.195797 18 H 3.315721 2.134834 2.655551 3.686013 2.954980 19 H 3.871366 3.419165 3.814421 3.396772 3.174650 20 H 3.114896 3.054832 4.315549 2.732987 3.951540 21 H 3.431027 3.836244 3.704120 2.193880 2.634030 22 H 2.295932 2.299431 1.106538 2.751664 2.114036 23 H 3.176889 3.494220 2.095942 2.454796 1.111683 6 7 8 9 10 6 C 0.000000 7 C 2.506285 0.000000 8 C 1.493788 1.517355 0.000000 9 C 4.290549 3.878600 4.541452 0.000000 10 O 4.520082 4.636310 4.923836 1.422193 0.000000 11 C 3.484751 4.111681 3.984801 2.295241 1.424847 12 O 4.119467 4.865402 4.518114 3.369239 2.246319 13 O 5.379596 4.544470 5.459691 1.216756 2.248770 14 H 3.413532 3.462270 3.877793 4.699398 5.682403 15 H 3.836976 2.175598 3.488219 3.559706 4.807657 16 H 2.179870 3.987892 3.408614 5.157967 5.555605 17 H 3.377397 1.123353 2.155183 4.838017 5.672324 18 H 3.100976 1.122342 2.177359 3.316610 4.005106 19 H 2.174058 2.174212 1.118495 4.776926 4.914150 20 H 2.099409 2.160338 1.126885 5.590648 6.033060 21 H 1.098737 3.469202 2.196497 4.928004 4.859260 22 H 3.232109 3.352718 3.866082 2.155844 3.081245 23 H 2.230050 3.805409 3.407833 3.086734 2.973662 11 12 13 14 15 11 C 0.000000 12 O 1.216430 0.000000 13 O 3.390744 4.333767 0.000000 14 H 5.440854 6.529086 5.324298 0.000000 15 H 4.852923 5.906857 3.829126 2.564103 0.000000 16 H 4.793776 5.617024 6.178578 2.511280 4.338565 17 H 5.195510 5.888359 5.344583 3.907355 2.475081 18 H 3.622983 4.301777 3.880760 4.270541 2.520777 19 H 3.856758 4.103728 5.691960 4.955568 4.294904 20 H 5.078998 5.574621 6.470956 4.039444 3.969225 21 H 3.619320 3.980978 6.087730 4.353898 4.924946 22 H 3.183688 4.388843 2.964854 2.693773 2.669528 23 H 2.138322 3.021766 4.281509 3.907771 4.347573 16 17 18 19 20 16 H 0.000000 17 H 4.704845 0.000000 18 H 4.774528 1.808638 0.000000 19 H 4.301253 2.712880 2.343977 0.000000 20 H 3.550410 2.289796 3.035523 1.810854 0.000000 21 H 2.559781 4.295340 3.935318 2.451911 2.639900 22 H 3.318848 4.304973 3.463096 4.554572 4.678825 23 H 2.775248 4.899768 3.919290 3.786533 4.273120 21 22 23 21 H 0.000000 22 H 4.040018 0.000000 23 H 2.419496 2.288688 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201851 -1.010250 -0.890216 2 6 0 -1.600434 -1.377838 0.308083 3 6 0 0.426737 -0.712178 -0.394661 4 6 0 -2.196302 0.352298 -1.253397 5 6 0 0.395728 0.686295 -0.492627 6 6 0 -1.723029 1.287637 -0.329884 7 6 0 -1.671739 -0.448040 1.477396 8 6 0 -2.037641 0.974397 1.096406 9 6 0 1.821030 -1.116801 -0.070785 10 8 0 2.622617 0.051137 -0.197327 11 6 0 1.753301 1.177024 -0.114518 12 8 0 2.240371 2.203251 0.320594 13 8 0 2.384429 -2.128088 0.303879 14 1 0 -2.577173 -1.766234 -1.593413 15 1 0 -1.421872 -2.422889 0.599464 16 1 0 -2.498534 0.652163 -2.265497 17 1 0 -2.442350 -0.832955 2.198451 18 1 0 -0.681782 -0.466221 2.005890 19 1 0 -1.554772 1.699187 1.798224 20 1 0 -3.153267 1.098755 1.195325 21 1 0 -1.638450 2.358248 -0.561968 22 1 0 0.047284 -1.240388 -1.289889 23 1 0 0.146790 1.034675 -1.518542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872240 0.6569369 0.5322282 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.2220614917 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.229938869961E-01 A.U. after 16 cycles Convg = 0.7223D-08 -V/T = 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=5.64D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.60D-02 Max=6.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.49D-02 Max=2.35D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.38D-03 Max=6.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=8.68D-04 Max=6.48D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.53D-04 Max=1.44D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.79D-05 Max=2.51D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.26D-06 Max=7.03D-05 LinEq1: Iter= 8 NonCon= 67 RMS=1.43D-06 Max=2.04D-05 LinEq1: Iter= 9 NonCon= 23 RMS=3.36D-07 Max=4.14D-06 LinEq1: Iter= 10 NonCon= 3 RMS=5.67D-08 Max=4.22D-07 LinEq1: Iter= 11 NonCon= 0 RMS=8.66D-09 Max=7.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 109.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000598776 0.007888287 -0.001937052 2 6 0.012535267 0.003990580 -0.010978096 3 6 -0.014402532 -0.008313741 0.035654759 4 6 0.001332822 -0.006102131 -0.002639548 5 6 -0.022754386 0.010353555 0.033289591 6 6 0.015368961 -0.004247397 -0.004948836 7 6 -0.006871129 -0.000387743 -0.001222878 8 6 -0.005167492 -0.000515044 -0.002639822 9 6 0.012600551 0.007916421 -0.022912180 10 8 0.006315990 -0.001751784 -0.008726406 11 6 0.014165010 -0.012381883 -0.020202093 12 8 -0.004897088 0.003696730 0.006795254 13 8 -0.003934271 -0.000266600 0.005647456 14 1 -0.003733453 -0.000287526 0.000550172 15 1 -0.004675639 -0.000850920 0.004816785 16 1 -0.002795471 -0.000007521 0.000233561 17 1 0.000058753 -0.001619423 0.000212370 18 1 0.001081370 0.000437677 -0.001811286 19 1 -0.001492988 0.000459890 -0.000231930 20 1 0.001287145 0.001177791 -0.002176737 21 1 -0.005565943 -0.000157340 0.001859865 22 1 0.003260624 -0.011944251 -0.003469506 23 1 0.007685125 0.012912373 -0.005163445 ------------------------------------------------------------------- Cartesian Forces: Max 0.035654759 RMS 0.009589458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008328793 RMS 0.002762094 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10253 0.00014 0.00141 0.00196 0.00496 Eigenvalues --- 0.00903 0.01100 0.01139 0.01256 0.01725 Eigenvalues --- 0.01926 0.02003 0.02470 0.02668 0.03139 Eigenvalues --- 0.03428 0.03527 0.03675 0.03721 0.03852 Eigenvalues --- 0.04201 0.04342 0.04446 0.04784 0.05161 Eigenvalues --- 0.06184 0.06958 0.07661 0.07862 0.08221 Eigenvalues --- 0.09587 0.10001 0.11113 0.11159 0.11431 Eigenvalues --- 0.13112 0.15592 0.15928 0.18067 0.25901 Eigenvalues --- 0.30800 0.31655 0.31744 0.31959 0.32084 Eigenvalues --- 0.32405 0.33833 0.35112 0.35512 0.35718 Eigenvalues --- 0.36361 0.36501 0.36910 0.38599 0.39945 Eigenvalues --- 0.40351 0.42251 0.48511 0.52581 0.60397 Eigenvalues --- 0.66491 1.18153 1.192271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 D35 R2 1 0.58187 0.54985 0.16559 -0.14552 0.14485 R10 A23 A12 R1 D34 1 -0.14390 -0.14376 -0.14257 -0.13522 0.13467 RFO step: Lambda0=4.561049839D-06 Lambda=-3.15958812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.02977895 RMS(Int)= 0.00097292 Iteration 2 RMS(Cart)= 0.00105475 RMS(Int)= 0.00046993 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00046993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62716 0.00167 0.00000 -0.00100 -0.00131 2.62585 R2 2.66476 -0.00043 0.00000 0.00010 -0.00052 2.66424 R3 2.07600 0.00047 0.00000 0.00057 0.00057 2.07657 R4 4.24511 -0.00400 0.00000 -0.01072 -0.01048 4.23462 R5 2.82633 -0.00056 0.00000 -0.00126 -0.00126 2.82506 R6 2.07777 0.00050 0.00000 0.00039 0.00039 2.07816 R7 2.64986 0.00408 0.00000 -0.00195 -0.00021 2.64965 R8 2.81097 -0.00043 0.00000 -0.00064 -0.00032 2.81066 R9 2.09105 0.00059 0.00000 -0.00283 -0.00283 2.08822 R10 2.64002 0.00091 0.00000 -0.00275 -0.00304 2.63699 R11 2.07493 0.00047 0.00000 0.00047 0.00047 2.07540 R12 4.17336 -0.00322 0.00000 -0.00386 -0.00368 4.16968 R13 2.81993 -0.00065 0.00000 -0.00147 -0.00116 2.81877 R14 2.10078 0.00044 0.00000 -0.00355 -0.00355 2.09723 R15 2.82285 -0.00007 0.00000 -0.00082 -0.00085 2.82200 R16 2.07631 0.00049 0.00000 0.00027 0.00027 2.07658 R17 2.86738 -0.00045 0.00000 -0.00066 -0.00070 2.86668 R18 2.12283 0.00068 0.00000 0.00087 0.00087 2.12370 R19 2.12092 0.00066 0.00000 0.00072 0.00072 2.12164 R20 2.11365 0.00063 0.00000 0.00092 0.00092 2.11457 R21 2.12950 0.00074 0.00000 0.00062 0.00062 2.13012 R22 2.68756 -0.00012 0.00000 -0.00057 -0.00148 2.68607 R23 2.29933 -0.00027 0.00000 0.00024 0.00024 2.29957 R24 2.69257 -0.00047 0.00000 -0.00077 -0.00160 2.69097 R25 2.29872 -0.00041 0.00000 0.00025 0.00025 2.29897 A1 2.06664 0.00040 0.00000 0.00235 0.00238 2.06902 A2 2.11481 -0.00034 0.00000 -0.00156 -0.00158 2.11323 A3 2.09603 -0.00015 0.00000 -0.00144 -0.00146 2.09457 A4 1.61320 -0.00114 0.00000 -0.00601 -0.00571 1.60749 A5 2.08161 0.00068 0.00000 0.00442 0.00449 2.08609 A6 2.15315 0.00067 0.00000 0.00112 0.00081 2.15396 A7 1.67436 -0.00099 0.00000 -0.00391 -0.00386 1.67051 A8 1.79056 -0.00149 0.00000 -0.00818 -0.00842 1.78214 A9 1.97299 0.00015 0.00000 0.00203 0.00204 1.97503 A10 1.87279 -0.00065 0.00000 -0.00392 -0.00423 1.86856 A11 2.34220 -0.00306 0.00000 -0.03867 -0.04070 2.30150 A12 1.37167 0.00037 0.00000 0.01525 0.01610 1.38777 A13 1.88307 -0.00080 0.00000 -0.00086 -0.00158 1.88149 A14 1.99541 0.00389 0.00000 0.02386 0.02345 2.01886 A15 1.94737 0.00250 0.00000 0.02209 0.02239 1.96976 A16 2.06918 -0.00006 0.00000 0.00021 0.00023 2.06941 A17 2.09463 0.00012 0.00000 -0.00063 -0.00065 2.09398 A18 2.11734 -0.00012 0.00000 -0.00015 -0.00018 2.11716 A19 1.86255 0.00061 0.00000 0.00707 0.00672 1.86927 A20 1.86518 -0.00019 0.00000 0.00169 0.00098 1.86616 A21 1.96272 0.00483 0.00000 0.02722 0.02682 1.98954 A22 2.44120 -0.00354 0.00000 -0.04109 -0.04274 2.39846 A23 1.33650 -0.00064 0.00000 0.00954 0.01020 1.34669 A24 1.91187 0.00201 0.00000 0.02079 0.02112 1.93299 A25 1.66493 -0.00130 0.00000 -0.00978 -0.00941 1.65552 A26 2.00362 0.00136 0.00000 0.00758 0.00754 2.01116 A27 2.13983 0.00091 0.00000 0.00451 0.00419 2.14402 A28 1.78782 -0.00183 0.00000 -0.00902 -0.00897 1.77885 A29 1.74762 -0.00121 0.00000 -0.00496 -0.00521 1.74241 A30 2.00669 0.00007 0.00000 0.00074 0.00071 2.00741 A31 1.98011 0.00046 0.00000 0.00120 0.00094 1.98105 A32 1.89813 -0.00055 0.00000 -0.00128 -0.00119 1.89694 A33 1.89233 0.00045 0.00000 0.00194 0.00201 1.89434 A34 1.89332 0.00021 0.00000 0.00143 0.00139 1.89471 A35 1.92423 -0.00023 0.00000 -0.00090 -0.00071 1.92352 A36 1.87263 -0.00039 0.00000 -0.00264 -0.00267 1.86996 A37 1.96658 0.00051 0.00000 0.00182 0.00177 1.96835 A38 1.95229 -0.00047 0.00000 -0.00214 -0.00213 1.95016 A39 1.84334 0.00031 0.00000 0.00193 0.00194 1.84528 A40 1.92390 0.00017 0.00000 -0.00014 -0.00002 1.92389 A41 1.89668 -0.00023 0.00000 0.00039 0.00028 1.89696 A42 1.87634 -0.00032 0.00000 -0.00189 -0.00189 1.87444 A43 1.86038 0.00013 0.00000 0.00133 0.00219 1.86257 A44 2.38495 0.00072 0.00000 -0.00018 -0.00062 2.38433 A45 2.03640 -0.00086 0.00000 -0.00128 -0.00171 2.03470 A46 1.87535 0.00092 0.00000 -0.00017 -0.00044 1.87491 A47 1.85508 0.00005 0.00000 0.00135 0.00215 1.85723 A48 2.39255 0.00077 0.00000 -0.00050 -0.00089 2.39166 A49 2.02987 -0.00087 0.00000 -0.00113 -0.00150 2.02837 D1 -1.11019 -0.00121 0.00000 -0.00806 -0.00823 -1.11841 D2 0.60349 -0.00292 0.00000 -0.01546 -0.01543 0.58806 D3 -2.97437 0.00124 0.00000 0.00587 0.00585 -2.96852 D4 1.91694 -0.00211 0.00000 -0.01462 -0.01475 1.90219 D5 -2.65257 -0.00382 0.00000 -0.02202 -0.02195 -2.67452 D6 0.05276 0.00034 0.00000 -0.00068 -0.00067 0.05209 D7 -0.12302 0.00012 0.00000 0.00292 0.00291 -0.12010 D8 2.95084 -0.00085 0.00000 -0.00640 -0.00636 2.94448 D9 3.13177 0.00102 0.00000 0.00942 0.00938 3.14115 D10 -0.07755 0.00005 0.00000 0.00009 0.00010 -0.07745 D11 1.19950 -0.00019 0.00000 -0.00211 -0.00225 1.19725 D12 -2.66217 -0.00791 0.00000 -0.07224 -0.07133 -2.73350 D13 -0.75820 -0.00443 0.00000 -0.03143 -0.03129 -0.78949 D14 -0.89071 -0.00061 0.00000 -0.00530 -0.00558 -0.89629 D15 1.53081 -0.00833 0.00000 -0.07542 -0.07466 1.45615 D16 -2.84841 -0.00485 0.00000 -0.03461 -0.03462 -2.88303 D17 -2.90208 -0.00014 0.00000 -0.00446 -0.00479 -2.90686 D18 -0.48056 -0.00786 0.00000 -0.07459 -0.07387 -0.55443 D19 1.42340 -0.00439 0.00000 -0.03378 -0.03383 1.38958 D20 -0.30573 0.00255 0.00000 0.01128 0.01131 -0.29442 D21 1.80278 0.00273 0.00000 0.01298 0.01285 1.81563 D22 -2.44954 0.00221 0.00000 0.01021 0.01012 -2.43942 D23 1.37238 0.00078 0.00000 0.00280 0.00318 1.37556 D24 -2.80230 0.00095 0.00000 0.00450 0.00472 -2.79758 D25 -0.77143 0.00044 0.00000 0.00173 0.00199 -0.76944 D26 -3.05373 -0.00131 0.00000 -0.00767 -0.00753 -3.06125 D27 -0.94522 -0.00113 0.00000 -0.00598 -0.00599 -0.95121 D28 1.08565 -0.00165 0.00000 -0.00874 -0.00872 1.07693 D29 -0.21334 0.00013 0.00000 0.00295 0.00304 -0.21030 D30 2.53919 -0.00579 0.00000 -0.05982 -0.06145 2.47774 D31 -1.64552 -0.00057 0.00000 -0.01697 -0.01773 -1.66325 D32 -2.83502 0.00672 0.00000 0.07008 0.07166 -2.76336 D33 -0.08249 0.00081 0.00000 0.00731 0.00717 -0.07532 D34 2.01598 0.00602 0.00000 0.05016 0.05089 2.06687 D35 1.27081 0.00134 0.00000 0.02505 0.02592 1.29673 D36 -2.25984 -0.00458 0.00000 -0.03772 -0.03858 -2.29842 D37 -0.16137 0.00064 0.00000 0.00513 0.00515 -0.15623 D38 -2.57775 0.00718 0.00000 0.06880 0.06795 -2.50980 D39 0.50097 0.00684 0.00000 0.06599 0.06518 0.56615 D40 -0.15911 -0.00053 0.00000 -0.00256 -0.00237 -0.16147 D41 2.91962 -0.00087 0.00000 -0.00537 -0.00514 2.91447 D42 2.04670 0.00559 0.00000 0.04262 0.04308 2.08978 D43 -1.15776 0.00525 0.00000 0.03981 0.04031 -1.11746 D44 1.23848 0.00030 0.00000 -0.00174 -0.00156 1.23692 D45 -0.61806 0.00271 0.00000 0.01162 0.01164 -0.60642 D46 3.08280 -0.00182 0.00000 -0.01330 -0.01328 3.06952 D47 -1.83445 0.00128 0.00000 0.00773 0.00786 -1.82660 D48 2.59219 0.00368 0.00000 0.02109 0.02106 2.61325 D49 0.00986 -0.00085 0.00000 -0.00383 -0.00387 0.00600 D50 -0.83344 -0.00078 0.00000 -0.00464 -0.00463 -0.83806 D51 1.20663 -0.00014 0.00000 -0.00156 -0.00134 1.20529 D52 -3.00668 -0.00107 0.00000 -0.00541 -0.00520 -3.01188 D53 2.90643 0.00624 0.00000 0.06615 0.06528 2.97170 D54 -1.33669 0.00687 0.00000 0.06923 0.06856 -1.26813 D55 0.73318 0.00594 0.00000 0.06538 0.06470 0.79789 D56 1.08251 0.00408 0.00000 0.02525 0.02515 1.10766 D57 3.12258 0.00472 0.00000 0.02834 0.02843 -3.13217 D58 -1.09073 0.00378 0.00000 0.02448 0.02458 -1.06616 D59 0.29509 -0.00081 0.00000 -0.00948 -0.00937 0.28572 D60 -2.72170 -0.00023 0.00000 -0.00635 -0.00660 -2.72830 D61 2.83787 -0.00766 0.00000 -0.07925 -0.07798 2.75989 D62 -0.17892 -0.00709 0.00000 -0.07613 -0.07521 -0.25413 D63 -1.83566 -0.00770 0.00000 -0.05550 -0.05566 -1.89132 D64 1.43074 -0.00713 0.00000 -0.05237 -0.05290 1.37784 D65 0.86757 -0.00267 0.00000 -0.01475 -0.01477 0.85280 D66 3.04661 -0.00241 0.00000 -0.01521 -0.01508 3.03153 D67 -1.20052 -0.00286 0.00000 -0.01742 -0.01730 -1.21782 D68 -0.91266 -0.00066 0.00000 -0.00129 -0.00168 -0.91434 D69 1.26638 -0.00041 0.00000 -0.00175 -0.00199 1.26439 D70 -2.98075 -0.00085 0.00000 -0.00397 -0.00421 -2.98496 D71 -2.78963 0.00175 0.00000 0.00925 0.00910 -2.78053 D72 -0.61059 0.00200 0.00000 0.00879 0.00878 -0.60181 D73 1.42546 0.00156 0.00000 0.00658 0.00657 1.43203 D74 -0.40015 0.00033 0.00000 0.00431 0.00432 -0.39583 D75 -2.59462 0.00044 0.00000 0.00587 0.00580 -2.58882 D76 1.63645 0.00087 0.00000 0.00801 0.00794 1.64439 D77 -2.51137 0.00059 0.00000 0.00414 0.00424 -2.50713 D78 1.57734 0.00069 0.00000 0.00571 0.00573 1.58307 D79 -0.47477 0.00112 0.00000 0.00784 0.00786 -0.46691 D80 1.72597 0.00107 0.00000 0.00700 0.00706 1.73303 D81 -0.46850 0.00117 0.00000 0.00856 0.00854 -0.45996 D82 -2.52061 0.00160 0.00000 0.01070 0.01068 -2.50993 D83 0.34691 0.00028 0.00000 -0.00373 -0.00385 0.34307 D84 -2.74639 0.00048 0.00000 -0.00160 -0.00173 -2.74812 D85 -0.39725 0.00018 0.00000 0.00832 0.00829 -0.38896 D86 2.64965 -0.00014 0.00000 0.00596 0.00617 2.65582 Item Value Threshold Converged? Maximum Force 0.008329 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.134091 0.001800 NO RMS Displacement 0.030605 0.001200 NO Predicted change in Energy=-9.821280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.587332 -0.800757 1.663131 2 6 0 1.472440 -1.378869 0.404796 3 6 0 -0.640798 -0.667996 0.180383 4 6 0 1.500474 0.602323 1.770420 5 6 0 -0.594394 0.728007 0.057912 6 6 0 1.449415 1.359246 0.599226 7 6 0 2.001293 -0.653153 -0.790425 8 6 0 2.250283 0.822345 -0.541125 9 6 0 -1.770518 -1.160212 -0.652457 10 8 0 -2.496870 -0.013768 -1.074928 11 6 0 -1.633965 1.111043 -0.940853 12 8 0 -1.842824 2.041689 -1.696038 13 8 0 -2.155969 -2.234769 -1.073825 14 1 0 1.629337 -1.419771 2.570096 15 1 0 1.369971 -2.461771 0.242948 16 1 0 1.401321 1.072032 2.758196 17 1 0 2.969056 -1.131397 -1.102953 18 1 0 1.277378 -0.786508 -1.638167 19 1 0 2.079274 1.407559 -1.479419 20 1 0 3.329921 0.962089 -0.248793 21 1 0 1.315002 2.449874 0.599859 22 1 0 -0.668242 -1.057211 1.214245 23 1 0 -0.748785 1.270243 1.013848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389540 0.000000 3 C 2.679688 2.240866 0.000000 4 C 1.409853 2.406415 2.954145 0.000000 5 C 3.110269 2.971710 1.402133 2.708681 0.000000 6 C 2.411747 2.745106 2.941790 1.395434 2.206499 7 C 2.492607 1.494960 2.814842 2.895681 3.060208 8 C 2.816507 2.518958 3.331672 2.440055 2.908596 9 C 4.094668 3.417949 1.487335 4.435792 2.335222 10 O 4.979661 4.450676 2.334271 4.945132 2.335160 11 C 4.562068 4.202403 2.325624 4.175465 1.491628 12 O 5.579380 5.206218 3.508307 5.026505 2.522039 13 O 4.853826 4.010517 2.514669 5.432163 3.535164 14 H 1.098876 2.171362 3.380740 2.178291 3.983591 15 H 2.196163 1.099714 2.695318 3.426204 3.750687 16 H 2.177408 3.398597 3.720627 1.098253 3.375317 17 H 3.109615 2.138787 3.859111 3.663167 4.183678 18 H 3.315848 2.136034 2.645859 3.687423 2.945160 19 H 3.872246 3.417996 3.802850 3.397775 3.158113 20 H 3.130447 3.059003 4.313697 2.748369 3.943236 21 H 3.430934 3.836940 3.704352 2.195007 2.627608 22 H 2.314062 2.311102 1.105039 2.786883 2.128278 23 H 3.188738 3.510353 2.112603 2.465296 1.109806 6 7 8 9 10 6 C 0.000000 7 C 2.507079 0.000000 8 C 1.493336 1.516984 0.000000 9 C 4.275785 3.808241 4.484391 0.000000 10 O 4.501236 4.552277 4.849690 1.421409 0.000000 11 C 3.455529 4.043528 3.915420 2.293560 1.424002 12 O 4.070971 4.781166 4.424268 3.368451 2.244651 13 O 5.358622 4.456979 5.389320 1.216880 2.247011 14 H 3.411691 3.466866 3.884888 4.691612 5.682308 15 H 3.838413 2.176586 3.489289 3.515462 4.762560 16 H 2.178522 3.991108 3.415934 5.164884 5.573840 17 H 3.377873 1.123813 2.156245 4.761022 5.579088 18 H 3.104800 1.122721 2.176798 3.225050 3.893497 19 H 2.172516 2.174242 1.118980 4.700873 4.808834 20 H 2.100755 2.160468 1.127211 5.539096 5.965425 21 H 1.098880 3.468813 2.196690 4.911358 4.837852 22 H 3.271389 3.362795 3.889968 2.170299 3.110139 23 H 2.238731 3.810221 3.407780 3.118913 3.011224 11 12 13 14 15 11 C 0.000000 12 O 1.216565 0.000000 13 O 3.388898 4.332817 0.000000 14 H 5.420417 6.499039 5.317041 0.000000 15 H 4.815601 5.861986 3.770633 2.562938 0.000000 16 H 4.785128 5.595080 6.186569 2.509274 4.337651 17 H 5.122755 5.794343 5.242534 3.920369 2.477583 18 H 3.544413 4.211616 3.768795 4.270173 2.520650 19 H 3.763791 3.978932 5.600745 4.959316 4.294342 20 H 5.014110 5.478809 6.402778 4.063420 3.975680 21 H 3.586456 3.925509 6.065866 4.353710 4.924902 22 H 3.205993 4.410508 2.972413 2.692332 2.659045 23 H 2.151684 3.022505 4.315513 3.913253 4.360199 16 17 18 19 20 16 H 0.000000 17 H 4.713954 0.000000 18 H 4.774677 1.807533 0.000000 19 H 4.304600 2.716567 2.341403 0.000000 20 H 3.574013 2.289650 3.033296 1.810249 0.000000 21 H 2.562092 4.296623 3.935015 2.448251 2.644544 22 H 3.346723 4.313334 3.463376 4.569439 4.712045 23 H 2.775787 4.906227 3.920299 3.772686 4.280778 21 22 23 21 H 0.000000 22 H 4.075582 0.000000 23 H 2.412909 2.337453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209916 -1.008153 -0.868649 2 6 0 -1.576534 -1.382973 0.309976 3 6 0 0.422038 -0.719426 -0.456114 4 6 0 -2.220102 0.356260 -1.223557 5 6 0 0.383318 0.679086 -0.549064 6 6 0 -1.724215 1.287149 -0.309896 7 6 0 -1.599824 -0.458898 1.484901 8 6 0 -1.976778 0.966124 1.126491 9 6 0 1.807710 -1.112279 -0.084975 10 8 0 2.604790 0.060705 -0.180773 11 6 0 1.725006 1.179323 -0.131223 12 8 0 2.190976 2.210149 0.316325 13 8 0 2.365840 -2.119132 0.309404 14 1 0 -2.595100 -1.761364 -1.569959 15 1 0 -1.381779 -2.429389 0.586484 16 1 0 -2.544799 0.659591 -2.227908 17 1 0 -2.341937 -0.847562 2.234009 18 1 0 -0.590744 -0.481177 1.976597 19 1 0 -1.459916 1.686467 1.809188 20 1 0 -3.086295 1.095184 1.277889 21 1 0 -1.637497 2.358524 -0.538308 22 1 0 0.041393 -1.268434 -1.336348 23 1 0 0.119603 1.057111 -1.558629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2833056 0.6683697 0.5403515 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.1352837116 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.131812438269E-01 A.U. after 15 cycles Convg = 0.5424D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=5.54D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.50D-02 Max=6.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.43D-02 Max=2.22D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.22D-03 Max=5.94D-02 LinEq1: Iter= 4 NonCon= 72 RMS=8.38D-04 Max=7.07D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.45D-04 Max=1.51D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.65D-05 Max=2.89D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.27D-06 Max=8.88D-05 LinEq1: Iter= 8 NonCon= 66 RMS=1.43D-06 Max=2.01D-05 LinEq1: Iter= 9 NonCon= 21 RMS=3.12D-07 Max=3.25D-06 LinEq1: Iter= 10 NonCon= 3 RMS=5.27D-08 Max=3.61D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.84D-09 Max=6.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 108.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000695178 0.006567050 -0.001796096 2 6 0.010864007 0.004295426 -0.010537536 3 6 -0.014460093 -0.007370829 0.032521681 4 6 0.001491585 -0.005145706 -0.002355646 5 6 -0.022290878 0.010105827 0.031058654 6 6 0.013955354 -0.004477151 -0.005536000 7 6 -0.005869080 -0.000837950 -0.001331924 8 6 -0.004307375 0.000010538 -0.002271040 9 6 0.012564579 0.008053934 -0.020494067 10 8 0.006367771 -0.001679068 -0.008438957 11 6 0.014103106 -0.012503004 -0.018443140 12 8 -0.005017152 0.003908432 0.006421564 13 8 -0.004017397 -0.000630728 0.005350233 14 1 -0.003369267 -0.000190216 0.000464618 15 1 -0.003976585 -0.000743252 0.004918950 16 1 -0.002451915 -0.000051150 0.000178909 17 1 0.000005399 -0.001332749 0.000273656 18 1 0.001028693 0.000343128 -0.001557897 19 1 -0.001434049 0.000308434 -0.000093902 20 1 0.000973169 0.001083204 -0.002059833 21 1 -0.004846546 -0.000228273 0.002277485 22 1 0.002896972 -0.010574172 -0.003593900 23 1 0.007094527 0.011088276 -0.004955811 ------------------------------------------------------------------- Cartesian Forces: Max 0.032521681 RMS 0.008953051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007844958 RMS 0.002603067 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09706 0.00101 0.00193 0.00245 0.00500 Eigenvalues --- 0.00920 0.01105 0.01140 0.01257 0.01732 Eigenvalues --- 0.01918 0.02060 0.02449 0.02649 0.03131 Eigenvalues --- 0.03423 0.03510 0.03680 0.03729 0.03849 Eigenvalues --- 0.04170 0.04283 0.04509 0.04812 0.05170 Eigenvalues --- 0.06067 0.06960 0.07680 0.07878 0.08144 Eigenvalues --- 0.09570 0.09922 0.11109 0.11159 0.11470 Eigenvalues --- 0.13130 0.15565 0.15951 0.17947 0.25643 Eigenvalues --- 0.30793 0.31639 0.31900 0.31953 0.32242 Eigenvalues --- 0.32398 0.34109 0.35152 0.35494 0.35707 Eigenvalues --- 0.36406 0.36506 0.37001 0.38770 0.39999 Eigenvalues --- 0.40438 0.42363 0.48645 0.52943 0.60473 Eigenvalues --- 0.66627 1.18202 1.192651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 D35 A23 1 0.58101 0.55027 0.16772 -0.14722 -0.14374 R2 A12 R10 D34 R1 1 0.14175 -0.14171 -0.14040 0.13311 -0.13260 RFO step: Lambda0=3.216710352D-06 Lambda=-3.01260602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.03142770 RMS(Int)= 0.00103135 Iteration 2 RMS(Cart)= 0.00114209 RMS(Int)= 0.00050964 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00050964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62585 0.00129 0.00000 -0.00131 -0.00165 2.62420 R2 2.66424 -0.00027 0.00000 0.00041 -0.00029 2.66394 R3 2.07657 0.00036 0.00000 0.00044 0.00044 2.07701 R4 4.23462 -0.00311 0.00000 -0.00813 -0.00789 4.22674 R5 2.82506 -0.00040 0.00000 -0.00117 -0.00116 2.82390 R6 2.07816 0.00038 0.00000 0.00040 0.00040 2.07856 R7 2.64965 0.00272 0.00000 -0.00201 -0.00008 2.64957 R8 2.81066 -0.00035 0.00000 -0.00049 -0.00014 2.81051 R9 2.08822 0.00029 0.00000 -0.00296 -0.00296 2.08527 R10 2.63699 0.00072 0.00000 -0.00279 -0.00313 2.63386 R11 2.07540 0.00036 0.00000 0.00036 0.00036 2.07576 R12 4.16968 -0.00239 0.00000 -0.00156 -0.00135 4.16833 R13 2.81877 -0.00054 0.00000 -0.00134 -0.00098 2.81779 R14 2.09723 0.00016 0.00000 -0.00369 -0.00369 2.09354 R15 2.82200 -0.00002 0.00000 -0.00078 -0.00081 2.82119 R16 2.07658 0.00037 0.00000 0.00025 0.00025 2.07684 R17 2.86668 -0.00029 0.00000 -0.00041 -0.00043 2.86625 R18 2.12370 0.00050 0.00000 0.00064 0.00064 2.12434 R19 2.12164 0.00047 0.00000 0.00059 0.00059 2.12222 R20 2.11457 0.00046 0.00000 0.00075 0.00075 2.11531 R21 2.13012 0.00053 0.00000 0.00042 0.00042 2.13054 R22 2.68607 -0.00005 0.00000 -0.00080 -0.00182 2.68425 R23 2.29957 -0.00002 0.00000 0.00034 0.00034 2.29991 R24 2.69097 -0.00032 0.00000 -0.00094 -0.00186 2.68911 R25 2.29897 -0.00013 0.00000 0.00034 0.00034 2.29932 A1 2.06902 0.00028 0.00000 0.00184 0.00189 2.07091 A2 2.11323 -0.00026 0.00000 -0.00118 -0.00121 2.11201 A3 2.09457 -0.00011 0.00000 -0.00126 -0.00128 2.09329 A4 1.60749 -0.00089 0.00000 -0.00550 -0.00517 1.60231 A5 2.08609 0.00066 0.00000 0.00452 0.00462 2.09071 A6 2.15396 0.00037 0.00000 -0.00009 -0.00043 2.15353 A7 1.67051 -0.00084 0.00000 -0.00306 -0.00302 1.66749 A8 1.78214 -0.00129 0.00000 -0.00757 -0.00783 1.77431 A9 1.97503 0.00017 0.00000 0.00202 0.00207 1.97710 A10 1.86856 -0.00057 0.00000 -0.00381 -0.00413 1.86443 A11 2.30150 -0.00392 0.00000 -0.04464 -0.04667 2.25483 A12 1.38777 0.00093 0.00000 0.01716 0.01803 1.40580 A13 1.88149 -0.00060 0.00000 -0.00098 -0.00175 1.87974 A14 2.01886 0.00332 0.00000 0.02216 0.02171 2.04057 A15 1.96976 0.00238 0.00000 0.02256 0.02287 1.99262 A16 2.06941 -0.00009 0.00000 -0.00002 0.00001 2.06941 A17 2.09398 0.00010 0.00000 -0.00062 -0.00065 2.09333 A18 2.11716 -0.00007 0.00000 0.00003 0.00000 2.11716 A19 1.86927 0.00064 0.00000 0.00631 0.00590 1.87516 A20 1.86616 -0.00006 0.00000 0.00147 0.00066 1.86682 A21 1.98954 0.00408 0.00000 0.02524 0.02478 2.01432 A22 2.39846 -0.00428 0.00000 -0.04650 -0.04820 2.35026 A23 1.34669 0.00001 0.00000 0.01230 0.01302 1.35971 A24 1.93299 0.00199 0.00000 0.02190 0.02228 1.95527 A25 1.65552 -0.00113 0.00000 -0.00918 -0.00876 1.64675 A26 2.01116 0.00121 0.00000 0.00729 0.00728 2.01845 A27 2.14402 0.00064 0.00000 0.00301 0.00267 2.14670 A28 1.77885 -0.00157 0.00000 -0.00763 -0.00760 1.77126 A29 1.74241 -0.00100 0.00000 -0.00466 -0.00494 1.73747 A30 2.00741 0.00005 0.00000 0.00078 0.00080 2.00821 A31 1.98105 0.00033 0.00000 0.00083 0.00054 1.98159 A32 1.89694 -0.00041 0.00000 -0.00093 -0.00083 1.89611 A33 1.89434 0.00037 0.00000 0.00157 0.00165 1.89599 A34 1.89471 0.00019 0.00000 0.00131 0.00127 1.89597 A35 1.92352 -0.00018 0.00000 -0.00066 -0.00044 1.92307 A36 1.86996 -0.00035 0.00000 -0.00234 -0.00238 1.86758 A37 1.96835 0.00037 0.00000 0.00149 0.00144 1.96980 A38 1.95016 -0.00037 0.00000 -0.00186 -0.00185 1.94832 A39 1.84528 0.00028 0.00000 0.00174 0.00175 1.84702 A40 1.92389 0.00013 0.00000 -0.00012 0.00003 1.92391 A41 1.89696 -0.00014 0.00000 0.00039 0.00027 1.89723 A42 1.87444 -0.00029 0.00000 -0.00168 -0.00168 1.87276 A43 1.86257 0.00017 0.00000 0.00183 0.00278 1.86535 A44 2.38433 0.00039 0.00000 -0.00101 -0.00149 2.38284 A45 2.03470 -0.00057 0.00000 -0.00096 -0.00143 2.03327 A46 1.87491 0.00056 0.00000 -0.00038 -0.00067 1.87424 A47 1.85723 0.00010 0.00000 0.00177 0.00268 1.85991 A48 2.39166 0.00043 0.00000 -0.00126 -0.00171 2.38994 A49 2.02837 -0.00056 0.00000 -0.00072 -0.00114 2.02723 D1 -1.11841 -0.00106 0.00000 -0.00826 -0.00843 -1.12684 D2 0.58806 -0.00247 0.00000 -0.01445 -0.01440 0.57366 D3 -2.96852 0.00105 0.00000 0.00483 0.00479 -2.96372 D4 1.90219 -0.00189 0.00000 -0.01403 -0.01416 1.88803 D5 -2.67452 -0.00330 0.00000 -0.02022 -0.02014 -2.69466 D6 0.05209 0.00022 0.00000 -0.00095 -0.00094 0.05115 D7 -0.12010 0.00018 0.00000 0.00340 0.00339 -0.11671 D8 2.94448 -0.00079 0.00000 -0.00554 -0.00548 2.93900 D9 3.14115 0.00101 0.00000 0.00911 0.00906 -3.13298 D10 -0.07745 0.00004 0.00000 0.00017 0.00019 -0.07726 D11 1.19725 -0.00018 0.00000 -0.00229 -0.00244 1.19481 D12 -2.73350 -0.00738 0.00000 -0.06910 -0.06804 -2.80154 D13 -0.78949 -0.00394 0.00000 -0.03013 -0.02998 -0.81947 D14 -0.89629 -0.00064 0.00000 -0.00580 -0.00611 -0.90240 D15 1.45615 -0.00784 0.00000 -0.07261 -0.07172 1.38443 D16 -2.88303 -0.00440 0.00000 -0.03364 -0.03366 -2.91669 D17 -2.90686 -0.00030 0.00000 -0.00544 -0.00580 -2.91267 D18 -0.55443 -0.00751 0.00000 -0.07225 -0.07141 -0.62584 D19 1.38958 -0.00406 0.00000 -0.03327 -0.03334 1.35624 D20 -0.29442 0.00208 0.00000 0.00986 0.00990 -0.28452 D21 1.81563 0.00225 0.00000 0.01141 0.01127 1.82690 D22 -2.43942 0.00181 0.00000 0.00898 0.00888 -2.43054 D23 1.37556 0.00066 0.00000 0.00242 0.00284 1.37840 D24 -2.79758 0.00083 0.00000 0.00397 0.00421 -2.79336 D25 -0.76944 0.00039 0.00000 0.00154 0.00183 -0.76761 D26 -3.06125 -0.00113 0.00000 -0.00698 -0.00682 -3.06807 D27 -0.95121 -0.00096 0.00000 -0.00543 -0.00545 -0.95666 D28 1.07693 -0.00140 0.00000 -0.00786 -0.00783 1.06910 D29 -0.21030 0.00020 0.00000 0.00378 0.00387 -0.20643 D30 2.47774 -0.00626 0.00000 -0.06442 -0.06608 2.41166 D31 -1.66325 -0.00112 0.00000 -0.01914 -0.01994 -1.68319 D32 -2.76336 0.00718 0.00000 0.07453 0.07614 -2.68722 D33 -0.07532 0.00073 0.00000 0.00633 0.00619 -0.06912 D34 2.06687 0.00586 0.00000 0.05160 0.05233 2.11921 D35 1.29673 0.00192 0.00000 0.02778 0.02869 1.32542 D36 -2.29842 -0.00454 0.00000 -0.04042 -0.04126 -2.33967 D37 -0.15623 0.00059 0.00000 0.00486 0.00489 -0.15134 D38 -2.50980 0.00685 0.00000 0.06727 0.06625 -2.44355 D39 0.56615 0.00653 0.00000 0.06429 0.06334 0.62948 D40 -0.16147 -0.00040 0.00000 -0.00096 -0.00075 -0.16222 D41 2.91447 -0.00071 0.00000 -0.00394 -0.00366 2.91081 D42 2.08978 0.00531 0.00000 0.04456 0.04505 2.13483 D43 -1.11746 0.00499 0.00000 0.04158 0.04213 -1.07532 D44 1.23692 0.00014 0.00000 -0.00145 -0.00125 1.23567 D45 -0.60642 0.00222 0.00000 0.01026 0.01028 -0.59614 D46 3.06952 -0.00170 0.00000 -0.01268 -0.01264 3.05687 D47 -1.82660 0.00111 0.00000 0.00764 0.00778 -1.81882 D48 2.61325 0.00319 0.00000 0.01935 0.01931 2.63255 D49 0.00600 -0.00072 0.00000 -0.00359 -0.00361 0.00238 D50 -0.83806 -0.00073 0.00000 -0.00548 -0.00544 -0.84350 D51 1.20529 -0.00010 0.00000 -0.00201 -0.00176 1.20353 D52 -3.01188 -0.00087 0.00000 -0.00510 -0.00484 -3.01672 D53 2.97170 0.00607 0.00000 0.06466 0.06365 3.03535 D54 -1.26813 0.00669 0.00000 0.06813 0.06732 -1.20081 D55 0.79789 0.00593 0.00000 0.06504 0.06424 0.86213 D56 1.10766 0.00350 0.00000 0.02330 0.02320 1.13087 D57 -3.13217 0.00412 0.00000 0.02677 0.02688 -3.10529 D58 -1.06616 0.00336 0.00000 0.02368 0.02380 -1.04236 D59 0.28572 -0.00080 0.00000 -0.00945 -0.00935 0.27637 D60 -2.72830 -0.00039 0.00000 -0.00723 -0.00754 -2.73585 D61 2.75989 -0.00742 0.00000 -0.07830 -0.07685 2.68305 D62 -0.25413 -0.00701 0.00000 -0.07609 -0.07504 -0.32917 D63 -1.89132 -0.00710 0.00000 -0.05567 -0.05585 -1.94718 D64 1.37784 -0.00669 0.00000 -0.05346 -0.05404 1.32379 D65 0.85280 -0.00228 0.00000 -0.01386 -0.01387 0.83893 D66 3.03153 -0.00211 0.00000 -0.01432 -0.01417 3.01735 D67 -1.21782 -0.00248 0.00000 -0.01626 -0.01611 -1.23393 D68 -0.91434 -0.00053 0.00000 -0.00159 -0.00203 -0.91637 D69 1.26439 -0.00037 0.00000 -0.00205 -0.00234 1.26205 D70 -2.98496 -0.00074 0.00000 -0.00399 -0.00427 -2.98923 D71 -2.78053 0.00147 0.00000 0.00776 0.00759 -2.77295 D72 -0.60181 0.00164 0.00000 0.00730 0.00728 -0.59452 D73 1.43203 0.00127 0.00000 0.00536 0.00535 1.43738 D74 -0.39583 0.00038 0.00000 0.00472 0.00474 -0.39109 D75 -2.58882 0.00049 0.00000 0.00615 0.00607 -2.58275 D76 1.64439 0.00085 0.00000 0.00801 0.00793 1.65232 D77 -2.50713 0.00054 0.00000 0.00443 0.00455 -2.50258 D78 1.58307 0.00066 0.00000 0.00586 0.00588 1.58894 D79 -0.46691 0.00101 0.00000 0.00772 0.00774 -0.45917 D80 1.73303 0.00095 0.00000 0.00686 0.00693 1.73996 D81 -0.45996 0.00107 0.00000 0.00828 0.00826 -0.45170 D82 -2.50993 0.00142 0.00000 0.01015 0.01012 -2.49981 D83 0.34307 0.00004 0.00000 -0.00536 -0.00551 0.33756 D84 -2.74812 0.00025 0.00000 -0.00305 -0.00323 -2.75134 D85 -0.38896 0.00039 0.00000 0.00935 0.00934 -0.37963 D86 2.65582 0.00015 0.00000 0.00758 0.00784 2.66366 Item Value Threshold Converged? Maximum Force 0.007845 0.000450 NO RMS Force 0.002603 0.000300 NO Maximum Displacement 0.144494 0.001800 NO RMS Displacement 0.032320 0.001200 NO Predicted change in Energy=-9.400927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591805 -0.796982 1.667808 2 6 0 1.462812 -1.376950 0.412664 3 6 0 -0.650746 -0.669518 0.225020 4 6 0 1.512501 0.606365 1.775402 5 6 0 -0.602292 0.726648 0.105707 6 6 0 1.449916 1.362028 0.605923 7 6 0 1.964836 -0.653426 -0.794625 8 6 0 2.219263 0.822366 -0.554096 9 6 0 -1.730900 -1.162691 -0.670521 10 8 0 -2.437354 -0.020229 -1.132433 11 6 0 -1.591371 1.108203 -0.942884 12 8 0 -1.766361 2.043134 -1.701668 13 8 0 -2.086743 -2.237955 -1.115964 14 1 0 1.633992 -1.415184 2.575599 15 1 0 1.349703 -2.459605 0.254869 16 1 0 1.419599 1.076009 2.764029 17 1 0 2.925006 -1.133747 -1.127922 18 1 0 1.223777 -0.788145 -1.627622 19 1 0 2.021332 1.406581 -1.488182 20 1 0 3.307150 0.964024 -0.294212 21 1 0 1.308810 2.451945 0.604425 22 1 0 -0.687952 -1.082487 1.247629 23 1 0 -0.756652 1.289882 1.047129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388664 0.000000 3 C 2.669630 2.236693 0.000000 4 C 1.409698 2.406878 2.951475 0.000000 5 C 3.094458 2.963781 1.402093 2.697164 0.000000 6 C 2.410199 2.745818 2.947041 1.393780 2.205783 7 C 2.494662 1.494343 2.807348 2.897709 3.050466 8 C 2.820080 2.518698 3.327115 2.443917 2.899254 9 C 4.079448 3.379199 1.487260 4.430773 2.333643 10 O 4.967779 4.409004 2.335856 4.944642 2.336294 11 C 4.536304 4.164316 2.325740 4.156313 1.491109 12 O 5.540479 5.157027 3.509302 4.990516 2.520872 13 O 4.832961 3.959467 2.514024 5.422612 3.533405 14 H 1.099108 2.170035 3.361736 2.177553 3.960906 15 H 2.195296 1.099924 2.684603 3.426178 3.739617 16 H 2.177028 3.398204 3.712111 1.098445 3.358091 17 H 3.115596 2.137888 3.851229 3.667758 4.174295 18 H 3.315929 2.136960 2.638218 3.688983 2.938291 19 H 3.873043 3.416608 3.792790 3.398564 3.144232 20 H 3.145325 3.062910 4.313120 2.762604 3.937006 21 H 3.430219 3.836786 3.705043 2.195186 2.622533 22 H 2.335671 2.325868 1.103475 2.823608 2.141096 23 H 3.202420 3.527117 2.127517 2.479240 1.107851 6 7 8 9 10 6 C 0.000000 7 C 2.507735 0.000000 8 C 1.492908 1.516757 0.000000 9 C 4.256889 3.732722 4.422419 0.000000 10 O 4.476984 4.460306 4.767444 1.420444 0.000000 11 C 3.422376 3.971388 3.841066 2.291421 1.423016 12 O 4.016630 4.692120 4.323470 3.367764 2.243151 13 O 5.332236 4.362257 5.312528 1.217061 2.245331 14 H 3.409753 3.471043 3.891551 4.682258 5.680780 15 H 3.839031 2.177638 3.490257 3.468204 4.713487 16 H 2.177188 3.994026 3.422536 5.170450 5.591086 17 H 3.378017 1.124154 2.157250 4.678409 5.476755 18 H 3.108554 1.123033 2.176510 3.128329 3.773432 19 H 2.171124 2.174361 1.119375 4.620495 4.694915 20 H 2.101896 2.160640 1.127433 5.481466 5.888182 21 H 1.099015 3.468579 2.196958 4.891924 4.812698 22 H 3.310275 3.375230 3.914918 2.184828 3.139028 23 H 2.251402 3.817721 3.411533 3.148745 3.048219 11 12 13 14 15 11 C 0.000000 12 O 1.216746 0.000000 13 O 3.387052 4.332830 0.000000 14 H 5.399090 6.466635 5.305512 0.000000 15 H 4.776377 5.814855 3.706410 2.560746 0.000000 16 H 4.775791 5.570289 6.191215 2.507491 4.336050 17 H 5.045616 5.694794 5.131964 3.932174 2.480240 18 H 3.462666 4.118561 3.650108 4.269488 2.520597 19 H 3.665789 3.846738 5.504315 4.962531 4.293799 20 H 4.943386 5.374562 6.326297 4.086062 3.981749 21 H 3.551177 3.865471 6.040256 4.352696 4.924143 22 H 3.227017 4.430669 2.979647 2.695480 2.652181 23 H 2.165621 3.023704 4.346694 3.920303 4.372991 16 17 18 19 20 16 H 0.000000 17 H 4.721923 0.000000 18 H 4.774937 1.806467 0.000000 19 H 4.307280 2.720235 2.339308 0.000000 20 H 3.595584 2.289487 3.031258 1.809627 0.000000 21 H 2.563078 4.297709 3.935409 2.445297 2.648550 22 H 3.376440 4.324273 3.465317 4.584795 4.746190 23 H 2.780208 4.915224 3.923593 3.762794 4.291836 21 22 23 21 H 0.000000 22 H 4.110107 0.000000 23 H 2.410915 2.381817 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217624 -1.006795 -0.843364 2 6 0 -1.549884 -1.387588 0.313143 3 6 0 0.417513 -0.726288 -0.520421 4 6 0 -2.244121 0.359386 -1.189914 5 6 0 0.371153 0.672220 -0.609249 6 6 0 -1.723106 1.285919 -0.288415 7 6 0 -1.523298 -0.469148 1.491627 8 6 0 -1.910939 0.958296 1.155939 9 6 0 1.792248 -1.107376 -0.099923 10 8 0 2.583857 0.070402 -0.162004 11 6 0 1.694827 1.181450 -0.148838 12 8 0 2.137839 2.217357 0.310627 13 8 0 2.343008 -2.110612 0.314105 14 1 0 -2.615066 -1.757431 -1.540949 15 1 0 -1.340004 -2.435375 0.573769 16 1 0 -2.594322 0.665874 -2.184904 17 1 0 -2.234679 -0.861182 2.268781 18 1 0 -0.495705 -0.495459 1.943913 19 1 0 -1.360016 1.674589 1.816551 20 1 0 -3.011520 1.091773 1.360907 21 1 0 -1.635791 2.357745 -0.515127 22 1 0 0.035865 -1.294714 -1.385808 23 1 0 0.092997 1.076540 -1.602470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2791502 0.6812718 0.5494518 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.1506566813 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.379369121441E-02 A.U. after 15 cycles Convg = 0.4434D-08 -V/T = 1.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=5.45D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.41D-02 Max=5.80D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.37D-02 Max=2.09D-01 LinEq1: Iter= 3 NonCon= 72 RMS=4.06D-03 Max=5.78D-02 LinEq1: Iter= 4 NonCon= 72 RMS=8.08D-04 Max=7.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.38D-04 Max=1.49D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.51D-05 Max=3.05D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.20D-06 Max=9.54D-05 LinEq1: Iter= 8 NonCon= 62 RMS=1.36D-06 Max=2.05D-05 LinEq1: Iter= 9 NonCon= 18 RMS=2.89D-07 Max=2.73D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.91D-08 Max=3.67D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.24D-09 Max=5.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 107.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000726750 0.005430975 -0.001603171 2 6 0.009349727 0.004328533 -0.010004591 3 6 -0.014373734 -0.006211982 0.029127138 4 6 0.001557505 -0.004305931 -0.002058851 5 6 -0.021678698 0.009470760 0.028486116 6 6 0.012560512 -0.004503341 -0.005859887 7 6 -0.005015121 -0.001148897 -0.001355025 8 6 -0.003612601 0.000394184 -0.001968593 9 6 0.012439790 0.007805660 -0.017994179 10 8 0.006482069 -0.001584023 -0.008080332 11 6 0.013945623 -0.012176187 -0.016494670 12 8 -0.005150185 0.004004648 0.006008929 13 8 -0.004110541 -0.000904954 0.005019063 14 1 -0.003034947 -0.000119830 0.000406770 15 1 -0.003351224 -0.000661876 0.004908473 16 1 -0.002145217 -0.000074783 0.000149288 17 1 -0.000016474 -0.001102065 0.000332306 18 1 0.000957841 0.000266852 -0.001356679 19 1 -0.001382323 0.000189380 0.000009163 20 1 0.000727405 0.001002372 -0.001934882 21 1 -0.004188980 -0.000257133 0.002566447 22 1 0.002684383 -0.009409390 -0.003625629 23 1 0.006628442 0.009567029 -0.004677204 ------------------------------------------------------------------- Cartesian Forces: Max 0.029127138 RMS 0.008274097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007525379 RMS 0.002461368 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09135 0.00151 0.00231 0.00355 0.00509 Eigenvalues --- 0.00945 0.01109 0.01142 0.01256 0.01738 Eigenvalues --- 0.01909 0.02141 0.02431 0.02633 0.03130 Eigenvalues --- 0.03413 0.03492 0.03681 0.03726 0.03846 Eigenvalues --- 0.04149 0.04226 0.04562 0.04836 0.05175 Eigenvalues --- 0.05932 0.06955 0.07696 0.07884 0.08029 Eigenvalues --- 0.09522 0.09862 0.11099 0.11164 0.11512 Eigenvalues --- 0.13148 0.15516 0.15979 0.17825 0.25383 Eigenvalues --- 0.30788 0.31620 0.31861 0.32132 0.32360 Eigenvalues --- 0.32465 0.34406 0.35208 0.35482 0.35702 Eigenvalues --- 0.36426 0.36563 0.37104 0.38913 0.40056 Eigenvalues --- 0.40519 0.42473 0.48777 0.53325 0.60587 Eigenvalues --- 0.66778 1.18231 1.192801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 D35 A23 1 0.58048 0.55098 0.16904 -0.14823 -0.14323 A12 R2 R10 D34 R7 1 -0.14028 0.13867 -0.13676 0.13177 -0.13160 RFO step: Lambda0=1.739165151D-06 Lambda=-2.83779068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.03337699 RMS(Int)= 0.00106980 Iteration 2 RMS(Cart)= 0.00121002 RMS(Int)= 0.00053410 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00053409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62420 0.00102 0.00000 -0.00140 -0.00177 2.62242 R2 2.66394 -0.00014 0.00000 0.00046 -0.00031 2.66364 R3 2.07701 0.00029 0.00000 0.00034 0.00034 2.07735 R4 4.22674 -0.00238 0.00000 -0.00659 -0.00635 4.22039 R5 2.82390 -0.00028 0.00000 -0.00112 -0.00111 2.82279 R6 2.07856 0.00029 0.00000 0.00043 0.00043 2.07898 R7 2.64957 0.00175 0.00000 -0.00179 0.00028 2.64985 R8 2.81051 -0.00030 0.00000 -0.00042 -0.00005 2.81046 R9 2.08527 0.00007 0.00000 -0.00302 -0.00302 2.08224 R10 2.63386 0.00060 0.00000 -0.00266 -0.00303 2.63083 R11 2.07576 0.00028 0.00000 0.00029 0.00029 2.07605 R12 4.16833 -0.00171 0.00000 -0.00034 -0.00011 4.16822 R13 2.81779 -0.00047 0.00000 -0.00124 -0.00084 2.81695 R14 2.09354 -0.00003 0.00000 -0.00377 -0.00377 2.08976 R15 2.82119 0.00002 0.00000 -0.00076 -0.00078 2.82040 R16 2.07684 0.00028 0.00000 0.00027 0.00027 2.07711 R17 2.86625 -0.00016 0.00000 -0.00018 -0.00017 2.86608 R18 2.12434 0.00036 0.00000 0.00047 0.00047 2.12481 R19 2.12222 0.00034 0.00000 0.00054 0.00054 2.12276 R20 2.11531 0.00034 0.00000 0.00063 0.00063 2.11594 R21 2.13054 0.00038 0.00000 0.00027 0.00027 2.13081 R22 2.68425 0.00000 0.00000 -0.00107 -0.00217 2.68208 R23 2.29991 0.00016 0.00000 0.00044 0.00044 2.30036 R24 2.68911 -0.00021 0.00000 -0.00120 -0.00219 2.68692 R25 2.29932 0.00007 0.00000 0.00044 0.00044 2.29975 A1 2.07091 0.00018 0.00000 0.00137 0.00143 2.07233 A2 2.11201 -0.00019 0.00000 -0.00091 -0.00095 2.11106 A3 2.09329 -0.00007 0.00000 -0.00102 -0.00105 2.09225 A4 1.60231 -0.00068 0.00000 -0.00482 -0.00448 1.59783 A5 2.09071 0.00066 0.00000 0.00468 0.00479 2.09551 A6 2.15353 0.00011 0.00000 -0.00132 -0.00167 2.15185 A7 1.66749 -0.00074 0.00000 -0.00263 -0.00260 1.66488 A8 1.77431 -0.00112 0.00000 -0.00702 -0.00729 1.76702 A9 1.97710 0.00019 0.00000 0.00217 0.00225 1.97935 A10 1.86443 -0.00050 0.00000 -0.00350 -0.00382 1.86061 A11 2.25483 -0.00462 0.00000 -0.05056 -0.05253 2.20230 A12 1.40580 0.00134 0.00000 0.01890 0.01974 1.42553 A13 1.87974 -0.00045 0.00000 -0.00105 -0.00184 1.87791 A14 2.04057 0.00283 0.00000 0.02070 0.02021 2.06078 A15 1.99262 0.00227 0.00000 0.02255 0.02283 2.01546 A16 2.06941 -0.00013 0.00000 -0.00024 -0.00021 2.06920 A17 2.09333 0.00009 0.00000 -0.00053 -0.00055 2.09278 A18 2.11716 -0.00003 0.00000 0.00011 0.00008 2.11723 A19 1.87516 0.00062 0.00000 0.00545 0.00498 1.88014 A20 1.86682 0.00002 0.00000 0.00118 0.00030 1.86712 A21 2.01432 0.00345 0.00000 0.02363 0.02313 2.03745 A22 2.35026 -0.00490 0.00000 -0.05194 -0.05362 2.29664 A23 1.35971 0.00053 0.00000 0.01492 0.01564 1.37536 A24 1.95527 0.00198 0.00000 0.02258 0.02296 1.97823 A25 1.64675 -0.00096 0.00000 -0.00831 -0.00785 1.63890 A26 2.01845 0.00110 0.00000 0.00713 0.00714 2.02559 A27 2.14670 0.00039 0.00000 0.00153 0.00117 2.14787 A28 1.77126 -0.00135 0.00000 -0.00663 -0.00661 1.76464 A29 1.73747 -0.00084 0.00000 -0.00453 -0.00484 1.73263 A30 2.00821 0.00006 0.00000 0.00096 0.00103 2.00924 A31 1.98159 0.00022 0.00000 0.00049 0.00018 1.98177 A32 1.89611 -0.00030 0.00000 -0.00061 -0.00051 1.89560 A33 1.89599 0.00030 0.00000 0.00122 0.00131 1.89730 A34 1.89597 0.00018 0.00000 0.00126 0.00121 1.89718 A35 1.92307 -0.00013 0.00000 -0.00047 -0.00024 1.92283 A36 1.86758 -0.00031 0.00000 -0.00207 -0.00211 1.86546 A37 1.96980 0.00026 0.00000 0.00118 0.00112 1.97091 A38 1.94832 -0.00029 0.00000 -0.00166 -0.00164 1.94667 A39 1.84702 0.00025 0.00000 0.00162 0.00163 1.84865 A40 1.92391 0.00010 0.00000 -0.00006 0.00009 1.92401 A41 1.89723 -0.00008 0.00000 0.00039 0.00026 1.89749 A42 1.87276 -0.00025 0.00000 -0.00149 -0.00150 1.87127 A43 1.86535 0.00021 0.00000 0.00233 0.00332 1.86867 A44 2.38284 0.00013 0.00000 -0.00174 -0.00224 2.38059 A45 2.03327 -0.00035 0.00000 -0.00073 -0.00122 2.03204 A46 1.87424 0.00030 0.00000 -0.00043 -0.00074 1.87350 A47 1.85991 0.00014 0.00000 0.00228 0.00326 1.86317 A48 2.38994 0.00016 0.00000 -0.00198 -0.00247 2.38747 A49 2.02723 -0.00033 0.00000 -0.00040 -0.00085 2.02638 D1 -1.12684 -0.00093 0.00000 -0.00818 -0.00835 -1.13519 D2 0.57366 -0.00211 0.00000 -0.01353 -0.01348 0.56018 D3 -2.96372 0.00088 0.00000 0.00397 0.00394 -2.95979 D4 1.88803 -0.00168 0.00000 -0.01335 -0.01348 1.87455 D5 -2.69466 -0.00286 0.00000 -0.01870 -0.01861 -2.71327 D6 0.05115 0.00012 0.00000 -0.00120 -0.00119 0.04995 D7 -0.11671 0.00023 0.00000 0.00386 0.00385 -0.11286 D8 2.93900 -0.00071 0.00000 -0.00476 -0.00470 2.93430 D9 -3.13298 0.00098 0.00000 0.00897 0.00892 -3.12406 D10 -0.07726 0.00004 0.00000 0.00035 0.00037 -0.07690 D11 1.19481 -0.00017 0.00000 -0.00264 -0.00278 1.19203 D12 -2.80154 -0.00674 0.00000 -0.06526 -0.06408 -2.86562 D13 -0.81947 -0.00349 0.00000 -0.02925 -0.02909 -0.84855 D14 -0.90240 -0.00068 0.00000 -0.00648 -0.00681 -0.90922 D15 1.38443 -0.00725 0.00000 -0.06910 -0.06810 1.31632 D16 -2.91669 -0.00400 0.00000 -0.03310 -0.03311 -2.94980 D17 -2.91267 -0.00045 0.00000 -0.00659 -0.00698 -2.91965 D18 -0.62584 -0.00702 0.00000 -0.06920 -0.06827 -0.69411 D19 1.35624 -0.00377 0.00000 -0.03320 -0.03328 1.32295 D20 -0.28452 0.00169 0.00000 0.00850 0.00855 -0.27598 D21 1.82690 0.00185 0.00000 0.00999 0.00984 1.83674 D22 -2.43054 0.00149 0.00000 0.00787 0.00777 -2.42277 D23 1.37840 0.00057 0.00000 0.00207 0.00252 1.38093 D24 -2.79336 0.00073 0.00000 0.00356 0.00382 -2.78955 D25 -0.76761 0.00036 0.00000 0.00143 0.00174 -0.76587 D26 -3.06807 -0.00098 0.00000 -0.00649 -0.00632 -3.07440 D27 -0.95666 -0.00082 0.00000 -0.00501 -0.00503 -0.96169 D28 1.06910 -0.00118 0.00000 -0.00713 -0.00710 1.06199 D29 -0.20643 0.00027 0.00000 0.00462 0.00469 -0.20174 D30 2.41166 -0.00663 0.00000 -0.06870 -0.07032 2.34134 D31 -1.68319 -0.00155 0.00000 -0.02122 -0.02202 -1.70521 D32 -2.68722 0.00753 0.00000 0.07876 0.08032 -2.60690 D33 -0.06912 0.00063 0.00000 0.00544 0.00531 -0.06381 D34 2.11921 0.00571 0.00000 0.05292 0.05362 2.17282 D35 1.32542 0.00237 0.00000 0.03059 0.03150 1.35691 D36 -2.33967 -0.00452 0.00000 -0.04273 -0.04351 -2.38319 D37 -0.15134 0.00055 0.00000 0.00475 0.00479 -0.14655 D38 -2.44355 0.00640 0.00000 0.06503 0.06387 -2.37968 D39 0.62948 0.00611 0.00000 0.06216 0.06110 0.69058 D40 -0.16222 -0.00025 0.00000 0.00087 0.00110 -0.16112 D41 2.91081 -0.00054 0.00000 -0.00200 -0.00168 2.90914 D42 2.13483 0.00511 0.00000 0.04697 0.04746 2.18229 D43 -1.07532 0.00482 0.00000 0.04410 0.04469 -1.03063 D44 1.23567 0.00002 0.00000 -0.00128 -0.00107 1.23460 D45 -0.59614 0.00181 0.00000 0.00903 0.00904 -0.58710 D46 3.05687 -0.00156 0.00000 -0.01215 -0.01209 3.04479 D47 -1.81882 0.00097 0.00000 0.00750 0.00764 -1.81118 D48 2.63255 0.00276 0.00000 0.01781 0.01775 2.65030 D49 0.00238 -0.00061 0.00000 -0.00337 -0.00338 -0.00099 D50 -0.84350 -0.00071 0.00000 -0.00626 -0.00619 -0.84968 D51 1.20353 -0.00008 0.00000 -0.00235 -0.00207 1.20146 D52 -3.01672 -0.00069 0.00000 -0.00476 -0.00446 -3.02117 D53 3.03535 0.00574 0.00000 0.06215 0.06102 3.09636 D54 -1.20081 0.00637 0.00000 0.06606 0.06513 -1.13568 D55 0.86213 0.00575 0.00000 0.06364 0.06274 0.92487 D56 1.13087 0.00299 0.00000 0.02181 0.02173 1.15259 D57 -3.10529 0.00362 0.00000 0.02573 0.02584 -3.07945 D58 -1.04236 0.00301 0.00000 0.02331 0.02346 -1.01890 D59 0.27637 -0.00080 0.00000 -0.00979 -0.00972 0.26665 D60 -2.73585 -0.00053 0.00000 -0.00876 -0.00912 -2.74496 D61 2.68305 -0.00704 0.00000 -0.07666 -0.07505 2.60800 D62 -0.32917 -0.00678 0.00000 -0.07562 -0.07445 -0.40361 D63 -1.94718 -0.00661 0.00000 -0.05663 -0.05683 -2.00400 D64 1.32379 -0.00634 0.00000 -0.05560 -0.05622 1.26757 D65 0.83893 -0.00195 0.00000 -0.01312 -0.01314 0.82579 D66 3.01735 -0.00185 0.00000 -0.01360 -0.01344 3.00391 D67 -1.23393 -0.00215 0.00000 -0.01528 -0.01512 -1.24904 D68 -0.91637 -0.00046 0.00000 -0.00220 -0.00270 -0.91907 D69 1.26205 -0.00036 0.00000 -0.00268 -0.00300 1.25905 D70 -2.98923 -0.00067 0.00000 -0.00436 -0.00467 -2.99390 D71 -2.77295 0.00122 0.00000 0.00634 0.00616 -2.76679 D72 -0.59452 0.00133 0.00000 0.00586 0.00585 -0.58867 D73 1.43738 0.00102 0.00000 0.00418 0.00418 1.44156 D74 -0.39109 0.00041 0.00000 0.00522 0.00524 -0.38585 D75 -2.58275 0.00052 0.00000 0.00658 0.00649 -2.57625 D76 1.65232 0.00082 0.00000 0.00818 0.00810 1.66042 D77 -2.50258 0.00052 0.00000 0.00478 0.00491 -2.49767 D78 1.58894 0.00063 0.00000 0.00614 0.00616 1.59511 D79 -0.45917 0.00093 0.00000 0.00775 0.00777 -0.45141 D80 1.73996 0.00086 0.00000 0.00681 0.00689 1.74685 D81 -0.45170 0.00097 0.00000 0.00817 0.00814 -0.44355 D82 -2.49981 0.00127 0.00000 0.00977 0.00974 -2.49007 D83 0.33756 -0.00018 0.00000 -0.00743 -0.00761 0.32995 D84 -2.75134 0.00003 0.00000 -0.00515 -0.00538 -2.75672 D85 -0.37963 0.00057 0.00000 0.01085 0.01086 -0.36877 D86 2.66366 0.00040 0.00000 0.00987 0.01018 2.67384 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.155189 0.001800 NO RMS Displacement 0.034304 0.001200 NO Predicted change in Energy=-8.948272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596113 -0.793495 1.671692 2 6 0 1.451450 -1.374816 0.419924 3 6 0 -0.662638 -0.670537 0.270237 4 6 0 1.524693 0.610104 1.779384 5 6 0 -0.612526 0.726022 0.154529 6 6 0 1.448817 1.364151 0.611564 7 6 0 1.926149 -0.654017 -0.799266 8 6 0 2.185702 0.822236 -0.567786 9 6 0 -1.686898 -1.164624 -0.688216 10 8 0 -2.368905 -0.026611 -1.192397 11 6 0 -1.544993 1.105449 -0.944844 12 8 0 -1.684238 2.045546 -1.705015 13 8 0 -2.010403 -2.241155 -1.155371 14 1 0 1.640033 -1.410876 2.580176 15 1 0 1.328203 -2.457353 0.267425 16 1 0 1.439999 1.079957 2.768818 17 1 0 2.878178 -1.136261 -1.153322 18 1 0 1.167763 -0.790448 -1.616626 19 1 0 1.960413 1.405425 -1.496699 20 1 0 3.280843 0.965878 -0.340935 21 1 0 1.301571 2.453401 0.609568 22 1 0 -0.710707 -1.105704 1.281400 23 1 0 -0.768488 1.307994 1.081836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387726 0.000000 3 C 2.661042 2.233335 0.000000 4 C 1.409535 2.406949 2.949912 0.000000 5 C 3.080390 2.957018 1.402240 2.687247 0.000000 6 C 2.408527 2.745664 2.952067 1.392174 2.205725 7 C 2.496799 1.493758 2.801058 2.899759 3.042877 8 C 2.823732 2.518280 3.323205 2.447681 2.891552 9 C 4.060180 3.334874 1.487234 4.421881 2.332174 10 O 4.951008 4.360315 2.337795 4.939332 2.337848 11 C 4.507638 4.122254 2.325747 4.133977 1.490665 12 O 5.497545 5.103605 3.510327 4.949624 2.519447 13 O 4.805721 3.900836 2.513100 5.407344 3.531861 14 H 1.099287 2.168768 3.344579 2.176909 3.940066 15 H 2.193664 1.100151 2.675101 3.425481 3.730020 16 H 2.176667 3.397550 3.705161 1.098597 3.342550 17 H 3.121199 2.137186 3.844580 3.671850 4.166964 18 H 3.316101 2.137638 2.631539 3.690776 2.933615 19 H 3.873843 3.415000 3.783130 3.399280 3.131797 20 H 3.159806 3.066665 4.313053 2.776039 3.932091 21 H 3.428876 3.835840 3.705704 2.194537 2.618141 22 H 2.360343 2.342966 1.101876 2.861643 2.152835 23 H 3.218000 3.544535 2.141140 2.496459 1.105854 6 7 8 9 10 6 C 0.000000 7 C 2.508244 0.000000 8 C 1.492494 1.516665 0.000000 9 C 4.232828 3.650638 4.354210 0.000000 10 O 4.445615 4.358403 4.674946 1.419297 0.000000 11 C 3.384115 3.894322 3.760381 2.288935 1.421855 12 O 3.955613 4.598143 4.214999 3.367354 2.241736 13 O 5.299669 4.259373 5.228472 1.217296 2.243680 14 H 3.407752 3.474957 3.897975 4.670278 5.676273 15 H 3.838863 2.178850 3.491215 3.416904 4.659205 16 H 2.175912 3.996777 3.428618 5.173656 5.605664 17 H 3.377863 1.124400 2.158260 4.588796 5.363276 18 H 3.112253 1.123317 2.176468 3.025069 3.642998 19 H 2.169840 2.174601 1.119707 4.534498 4.570155 20 H 2.102902 2.160862 1.127577 5.416465 5.799110 21 H 1.099158 3.468566 2.197396 4.868808 4.782251 22 H 3.348493 3.389130 3.940257 2.199047 3.167607 23 H 2.267322 3.827414 3.418253 3.176539 3.084581 11 12 13 14 15 11 C 0.000000 12 O 1.216976 0.000000 13 O 3.385364 4.334086 0.000000 14 H 5.376063 6.431213 5.288606 0.000000 15 H 4.734808 5.765537 3.635571 2.557571 0.000000 16 H 4.764674 5.541517 6.191472 2.505963 4.333824 17 H 4.963182 5.589625 5.011888 3.943023 2.483189 18 H 3.377094 4.023007 3.523925 4.268620 2.520706 19 H 3.561236 3.706296 5.401984 4.965391 4.293352 20 H 4.865479 5.261030 6.240646 4.107810 3.987658 21 H 3.512278 3.799829 6.010244 4.350918 4.922730 22 H 3.246752 4.449361 2.986020 2.702948 2.648066 23 H 2.179774 3.024751 4.375375 3.929155 4.386025 16 17 18 19 20 16 H 0.000000 17 H 4.728971 0.000000 18 H 4.775421 1.805480 0.000000 19 H 4.309454 2.724036 2.337634 0.000000 20 H 3.615562 2.289345 3.029386 1.809014 0.000000 21 H 2.562786 4.298738 3.936546 2.443089 2.652112 22 H 3.408088 4.336924 3.467938 4.599835 4.780784 23 H 2.788428 4.926306 3.928641 3.755693 4.305625 21 22 23 21 H 0.000000 22 H 4.143410 0.000000 23 H 2.412496 2.422623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224593 -1.005947 -0.814229 2 6 0 -1.520069 -1.391740 0.317404 3 6 0 0.412620 -0.732688 -0.587111 4 6 0 -2.267843 0.361828 -1.152031 5 6 0 0.358747 0.665907 -0.672594 6 6 0 -1.719033 1.284020 -0.265173 7 6 0 -1.441327 -0.478971 1.497220 8 6 0 -1.839054 0.950860 1.184702 9 6 0 1.773873 -1.102206 -0.115612 10 8 0 2.558658 0.080114 -0.140835 11 6 0 1.662169 1.183418 -0.167268 12 8 0 2.080822 2.224911 0.302896 13 8 0 2.315413 -2.102798 0.317239 14 1 0 -2.636657 -1.754181 -1.506170 15 1 0 -1.296186 -2.440997 0.560855 16 1 0 -2.646556 0.671392 -2.135729 17 1 0 -2.119474 -0.874019 2.302408 18 1 0 -0.395928 -0.509431 1.907163 19 1 0 -1.253804 1.663352 1.819983 20 1 0 -2.927561 1.088723 1.444656 21 1 0 -1.632615 2.356037 -0.492024 22 1 0 0.030206 -1.319327 -1.437843 23 1 0 0.066480 1.093756 -1.649548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2747299 0.6960871 0.5597783 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.3051320320 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513734700365E-02 A.U. after 15 cycles Convg = 0.4365D-08 -V/T = 1.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=5.35D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.32D-02 Max=5.51D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.31D-02 Max=1.97D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.91D-03 Max=5.63D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.80D-04 Max=7.74D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.32D-04 Max=1.44D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.37D-05 Max=3.05D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.96D-06 Max=9.53D-05 LinEq1: Iter= 8 NonCon= 61 RMS=1.28D-06 Max=2.02D-05 LinEq1: Iter= 9 NonCon= 18 RMS=2.66D-07 Max=2.61D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.60D-08 Max=3.66D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000724845 0.004426834 -0.001375991 2 6 0.007932862 0.004121755 -0.009384218 3 6 -0.014092142 -0.004818861 0.025561602 4 6 0.001548788 -0.003546967 -0.001750854 5 6 -0.020862695 0.008412050 0.025640729 6 6 0.011145518 -0.004331441 -0.005972451 7 6 -0.004255005 -0.001341864 -0.001306894 8 6 -0.003030607 0.000656604 -0.001700788 9 6 0.012186434 0.007211443 -0.015441442 10 8 0.006612686 -0.001470167 -0.007641880 11 6 0.013656985 -0.011415854 -0.014393675 12 8 -0.005275439 0.003996496 0.005547819 13 8 -0.004195119 -0.001099918 0.004645979 14 1 -0.002718109 -0.000070842 0.000365661 15 1 -0.002786734 -0.000593031 0.004787419 16 1 -0.001861127 -0.000082642 0.000134899 17 1 -0.000016069 -0.000911356 0.000386758 18 1 0.000872019 0.000204032 -0.001193163 19 1 -0.001340372 0.000092782 0.000087351 20 1 0.000531644 0.000932971 -0.001806833 21 1 -0.003571387 -0.000257861 0.002731454 22 1 0.002559247 -0.008383772 -0.003576816 23 1 0.006233776 0.008269610 -0.004344668 ------------------------------------------------------------------- Cartesian Forces: Max 0.025640729 RMS 0.007546223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007690377 RMS 0.002315407 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08565 0.00162 0.00281 0.00472 0.00531 Eigenvalues --- 0.00985 0.01111 0.01146 0.01254 0.01743 Eigenvalues --- 0.01899 0.02244 0.02418 0.02620 0.03133 Eigenvalues --- 0.03394 0.03475 0.03679 0.03714 0.03835 Eigenvalues --- 0.04141 0.04180 0.04607 0.04852 0.05178 Eigenvalues --- 0.05792 0.06943 0.07707 0.07824 0.07931 Eigenvalues --- 0.09449 0.09825 0.11090 0.11169 0.11555 Eigenvalues --- 0.13169 0.15442 0.16015 0.17705 0.25147 Eigenvalues --- 0.30782 0.31606 0.31820 0.32237 0.32457 Eigenvalues --- 0.32639 0.34720 0.35275 0.35474 0.35699 Eigenvalues --- 0.36428 0.36673 0.37222 0.39026 0.40110 Eigenvalues --- 0.40592 0.42582 0.48907 0.53704 0.60727 Eigenvalues --- 0.66932 1.18240 1.192761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 D35 A23 1 0.58024 0.55202 0.16921 -0.14819 -0.14191 A12 R2 R10 R7 D34 1 -0.13803 0.13575 -0.13321 -0.13168 0.13086 RFO step: Lambda0=3.369740909D-07 Lambda=-2.62618274D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.03552628 RMS(Int)= 0.00109019 Iteration 2 RMS(Cart)= 0.00125641 RMS(Int)= 0.00053907 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00053907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62242 0.00083 0.00000 -0.00127 -0.00165 2.62077 R2 2.66364 -0.00004 0.00000 0.00026 -0.00054 2.66310 R3 2.07735 0.00023 0.00000 0.00027 0.00027 2.07762 R4 4.22039 -0.00179 0.00000 -0.00619 -0.00596 4.21443 R5 2.82279 -0.00020 0.00000 -0.00107 -0.00104 2.82175 R6 2.07898 0.00023 0.00000 0.00047 0.00047 2.07945 R7 2.64985 0.00106 0.00000 -0.00139 0.00071 2.65056 R8 2.81046 -0.00027 0.00000 -0.00040 -0.00003 2.81043 R9 2.08224 -0.00008 0.00000 -0.00302 -0.00302 2.07923 R10 2.63083 0.00052 0.00000 -0.00234 -0.00273 2.62809 R11 2.07605 0.00023 0.00000 0.00024 0.00024 2.07628 R12 4.16822 -0.00117 0.00000 -0.00034 -0.00009 4.16812 R13 2.81695 -0.00042 0.00000 -0.00115 -0.00073 2.81622 R14 2.08976 -0.00017 0.00000 -0.00377 -0.00377 2.08599 R15 2.82040 0.00005 0.00000 -0.00074 -0.00075 2.81966 R16 2.07711 0.00022 0.00000 0.00031 0.00031 2.07742 R17 2.86608 -0.00005 0.00000 0.00005 0.00008 2.86617 R18 2.12481 0.00026 0.00000 0.00031 0.00031 2.12512 R19 2.12276 0.00025 0.00000 0.00057 0.00057 2.12333 R20 2.11594 0.00025 0.00000 0.00055 0.00055 2.11649 R21 2.13081 0.00027 0.00000 0.00015 0.00015 2.13096 R22 2.68208 0.00004 0.00000 -0.00133 -0.00245 2.67963 R23 2.30036 0.00030 0.00000 0.00054 0.00054 2.30089 R24 2.68692 -0.00013 0.00000 -0.00149 -0.00251 2.68440 R25 2.29975 0.00023 0.00000 0.00053 0.00053 2.30028 A1 2.07233 0.00010 0.00000 0.00093 0.00100 2.07333 A2 2.11106 -0.00014 0.00000 -0.00074 -0.00078 2.11028 A3 2.09225 -0.00004 0.00000 -0.00072 -0.00076 2.09149 A4 1.59783 -0.00050 0.00000 -0.00391 -0.00356 1.59427 A5 2.09551 0.00065 0.00000 0.00480 0.00493 2.10043 A6 2.15185 -0.00011 0.00000 -0.00252 -0.00288 2.14897 A7 1.66488 -0.00066 0.00000 -0.00256 -0.00255 1.66233 A8 1.76702 -0.00096 0.00000 -0.00646 -0.00673 1.76028 A9 1.97935 0.00022 0.00000 0.00245 0.00255 1.98189 A10 1.86061 -0.00043 0.00000 -0.00299 -0.00328 1.85733 A11 2.20230 -0.00514 0.00000 -0.05620 -0.05804 2.14426 A12 1.42553 0.00163 0.00000 0.02048 0.02126 1.44679 A13 1.87791 -0.00033 0.00000 -0.00103 -0.00181 1.87610 A14 2.06078 0.00239 0.00000 0.01943 0.01891 2.07970 A15 2.01546 0.00212 0.00000 0.02191 0.02212 2.03758 A16 2.06920 -0.00015 0.00000 -0.00045 -0.00042 2.06878 A17 2.09278 0.00008 0.00000 -0.00035 -0.00037 2.09241 A18 2.11723 0.00000 0.00000 0.00009 0.00006 2.11729 A19 1.88014 0.00056 0.00000 0.00452 0.00401 1.88415 A20 1.86712 0.00008 0.00000 0.00088 -0.00006 1.86706 A21 2.03745 0.00289 0.00000 0.02226 0.02172 2.05917 A22 2.29664 -0.00535 0.00000 -0.05719 -0.05880 2.23784 A23 1.37536 0.00094 0.00000 0.01743 0.01813 1.39349 A24 1.97823 0.00193 0.00000 0.02263 0.02298 2.00121 A25 1.63890 -0.00078 0.00000 -0.00711 -0.00663 1.63227 A26 2.02559 0.00101 0.00000 0.00699 0.00701 2.03260 A27 2.14787 0.00017 0.00000 0.00006 -0.00030 2.14757 A28 1.76464 -0.00117 0.00000 -0.00599 -0.00599 1.75865 A29 1.73263 -0.00071 0.00000 -0.00448 -0.00480 1.72783 A30 2.00924 0.00008 0.00000 0.00126 0.00136 2.01059 A31 1.98177 0.00014 0.00000 0.00020 -0.00012 1.98164 A32 1.89560 -0.00021 0.00000 -0.00030 -0.00019 1.89540 A33 1.89730 0.00024 0.00000 0.00085 0.00094 1.89824 A34 1.89718 0.00016 0.00000 0.00127 0.00122 1.89840 A35 1.92283 -0.00009 0.00000 -0.00036 -0.00012 1.92271 A36 1.86546 -0.00027 0.00000 -0.00180 -0.00185 1.86362 A37 1.97091 0.00017 0.00000 0.00087 0.00081 1.97172 A38 1.94667 -0.00023 0.00000 -0.00156 -0.00154 1.94513 A39 1.84865 0.00022 0.00000 0.00159 0.00160 1.85025 A40 1.92401 0.00009 0.00000 0.00000 0.00015 1.92416 A41 1.89749 -0.00004 0.00000 0.00039 0.00026 1.89774 A42 1.87127 -0.00022 0.00000 -0.00129 -0.00130 1.86997 A43 1.86867 0.00023 0.00000 0.00277 0.00376 1.87243 A44 2.38059 -0.00006 0.00000 -0.00234 -0.00285 2.37775 A45 2.03204 -0.00018 0.00000 -0.00056 -0.00104 2.03100 A46 1.87350 0.00012 0.00000 -0.00030 -0.00062 1.87288 A47 1.86317 0.00018 0.00000 0.00282 0.00383 1.86699 A48 2.38747 -0.00004 0.00000 -0.00264 -0.00315 2.38432 A49 2.02638 -0.00015 0.00000 -0.00015 -0.00061 2.02577 D1 -1.13519 -0.00080 0.00000 -0.00777 -0.00793 -1.14311 D2 0.56018 -0.00180 0.00000 -0.01255 -0.01251 0.54767 D3 -2.95979 0.00073 0.00000 0.00325 0.00320 -2.95658 D4 1.87455 -0.00148 0.00000 -0.01249 -0.01261 1.86195 D5 -2.71327 -0.00247 0.00000 -0.01728 -0.01719 -2.73046 D6 0.04995 0.00005 0.00000 -0.00148 -0.00148 0.04848 D7 -0.11286 0.00027 0.00000 0.00434 0.00433 -0.10853 D8 2.93430 -0.00063 0.00000 -0.00402 -0.00396 2.93034 D9 -3.12406 0.00094 0.00000 0.00902 0.00896 -3.11509 D10 -0.07690 0.00004 0.00000 0.00065 0.00067 -0.07623 D11 1.19203 -0.00017 0.00000 -0.00317 -0.00331 1.18872 D12 -2.86562 -0.00600 0.00000 -0.06089 -0.05964 -2.92525 D13 -0.84855 -0.00309 0.00000 -0.02881 -0.02864 -0.87719 D14 -0.90922 -0.00071 0.00000 -0.00729 -0.00762 -0.91684 D15 1.31632 -0.00653 0.00000 -0.06501 -0.06395 1.25237 D16 -2.94980 -0.00363 0.00000 -0.03293 -0.03295 -2.98275 D17 -2.91965 -0.00057 0.00000 -0.00788 -0.00829 -2.92794 D18 -0.69411 -0.00640 0.00000 -0.06560 -0.06462 -0.75873 D19 1.32295 -0.00349 0.00000 -0.03352 -0.03362 1.28934 D20 -0.27598 0.00137 0.00000 0.00702 0.00707 -0.26891 D21 1.83674 0.00151 0.00000 0.00855 0.00840 1.84514 D22 -2.42277 0.00121 0.00000 0.00671 0.00662 -2.41615 D23 1.38093 0.00049 0.00000 0.00165 0.00211 1.38303 D24 -2.78955 0.00064 0.00000 0.00318 0.00344 -2.78611 D25 -0.76587 0.00034 0.00000 0.00134 0.00166 -0.76421 D26 -3.07440 -0.00084 0.00000 -0.00621 -0.00604 -3.08044 D27 -0.96169 -0.00070 0.00000 -0.00468 -0.00471 -0.96639 D28 1.06199 -0.00100 0.00000 -0.00652 -0.00649 1.05550 D29 -0.20174 0.00032 0.00000 0.00544 0.00550 -0.19625 D30 2.34134 -0.00683 0.00000 -0.07242 -0.07393 2.26741 D31 -1.70521 -0.00186 0.00000 -0.02326 -0.02403 -1.72924 D32 -2.60690 0.00769 0.00000 0.08258 0.08403 -2.52286 D33 -0.06381 0.00053 0.00000 0.00472 0.00460 -0.05921 D34 2.17282 0.00551 0.00000 0.05388 0.05451 2.22733 D35 1.35691 0.00270 0.00000 0.03350 0.03436 1.39128 D36 -2.38319 -0.00446 0.00000 -0.04437 -0.04507 -2.42825 D37 -0.14655 0.00052 0.00000 0.00480 0.00484 -0.14171 D38 -2.37968 0.00585 0.00000 0.06228 0.06102 -2.31866 D39 0.69058 0.00559 0.00000 0.05980 0.05866 0.74924 D40 -0.16112 -0.00009 0.00000 0.00297 0.00320 -0.15792 D41 2.90914 -0.00034 0.00000 0.00049 0.00084 2.90998 D42 2.18229 0.00494 0.00000 0.04967 0.05016 2.23245 D43 -1.03063 0.00468 0.00000 0.04719 0.04780 -0.98284 D44 1.23460 -0.00006 0.00000 -0.00134 -0.00113 1.23347 D45 -0.58710 0.00148 0.00000 0.00778 0.00779 -0.57931 D46 3.04479 -0.00142 0.00000 -0.01164 -0.01156 3.03323 D47 -1.81118 0.00085 0.00000 0.00718 0.00732 -1.80387 D48 2.65030 0.00238 0.00000 0.01630 0.01623 2.66653 D49 -0.00099 -0.00052 0.00000 -0.00313 -0.00312 -0.00411 D50 -0.84968 -0.00069 0.00000 -0.00692 -0.00682 -0.85650 D51 1.20146 -0.00005 0.00000 -0.00259 -0.00229 1.19917 D52 -3.02117 -0.00053 0.00000 -0.00437 -0.00402 -3.02520 D53 3.09636 0.00525 0.00000 0.05870 0.05748 -3.12934 D54 -1.13568 0.00589 0.00000 0.06303 0.06201 -1.07367 D55 0.92487 0.00541 0.00000 0.06125 0.06027 0.98515 D56 1.15259 0.00256 0.00000 0.02073 0.02064 1.17324 D57 -3.07945 0.00319 0.00000 0.02506 0.02517 -3.05428 D58 -1.01890 0.00271 0.00000 0.02328 0.02344 -0.99546 D59 0.26665 -0.00079 0.00000 -0.01066 -0.01063 0.25602 D60 -2.74496 -0.00067 0.00000 -0.01108 -0.01149 -2.75645 D61 2.60800 -0.00652 0.00000 -0.07452 -0.07282 2.53518 D62 -0.40361 -0.00640 0.00000 -0.07494 -0.07367 -0.47729 D63 -2.00400 -0.00617 0.00000 -0.05824 -0.05845 -2.06246 D64 1.26757 -0.00605 0.00000 -0.05867 -0.05931 1.20826 D65 0.82579 -0.00167 0.00000 -0.01246 -0.01248 0.81331 D66 3.00391 -0.00161 0.00000 -0.01303 -0.01286 2.99105 D67 -1.24904 -0.00186 0.00000 -0.01444 -0.01427 -1.26332 D68 -0.91907 -0.00044 0.00000 -0.00311 -0.00363 -0.92270 D69 1.25905 -0.00038 0.00000 -0.00368 -0.00401 1.25504 D70 -2.99390 -0.00063 0.00000 -0.00509 -0.00542 -2.99933 D71 -2.76679 0.00099 0.00000 0.00489 0.00471 -2.76209 D72 -0.58867 0.00106 0.00000 0.00432 0.00432 -0.58435 D73 1.44156 0.00081 0.00000 0.00291 0.00291 1.44447 D74 -0.38585 0.00044 0.00000 0.00587 0.00589 -0.37996 D75 -2.57625 0.00055 0.00000 0.00727 0.00719 -2.56906 D76 1.66042 0.00079 0.00000 0.00861 0.00852 1.66894 D77 -2.49767 0.00050 0.00000 0.00522 0.00535 -2.49232 D78 1.59511 0.00061 0.00000 0.00663 0.00665 1.60176 D79 -0.45141 0.00085 0.00000 0.00796 0.00798 -0.44342 D80 1.74685 0.00078 0.00000 0.00685 0.00693 1.75379 D81 -0.44355 0.00089 0.00000 0.00826 0.00824 -0.43532 D82 -2.49007 0.00113 0.00000 0.00960 0.00957 -2.48050 D83 0.32995 -0.00039 0.00000 -0.01008 -0.01028 0.31968 D84 -2.75672 -0.00019 0.00000 -0.00805 -0.00832 -2.76505 D85 -0.36877 0.00072 0.00000 0.01300 0.01306 -0.35571 D86 2.67384 0.00063 0.00000 0.01305 0.01340 2.68725 Item Value Threshold Converged? Maximum Force 0.007690 0.000450 NO RMS Force 0.002315 0.000300 NO Maximum Displacement 0.165305 0.001800 NO RMS Displacement 0.036453 0.001200 NO Predicted change in Energy=-8.414660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600021 -0.790278 1.674816 2 6 0 1.438121 -1.372594 0.426595 3 6 0 -0.675918 -0.671053 0.315350 4 6 0 1.536764 0.613443 1.782313 5 6 0 -0.624576 0.726171 0.203724 6 6 0 1.445731 1.365560 0.616056 7 6 0 1.884998 -0.655047 -0.804294 8 6 0 2.149175 0.821881 -0.582249 9 6 0 -1.637666 -1.166019 -0.705369 10 8 0 -2.289839 -0.032800 -1.254192 11 6 0 -1.494173 1.103006 -0.946374 12 8 0 -1.596762 2.049455 -1.704942 13 8 0 -1.926741 -2.244371 -1.191266 14 1 0 1.647126 -1.406867 2.583850 15 1 0 1.305205 -2.455150 0.280712 16 1 0 1.462200 1.083884 2.772422 17 1 0 2.828365 -1.139052 -1.179053 18 1 0 1.109134 -0.793602 -1.605138 19 1 0 1.895857 1.403941 -1.504981 20 1 0 3.250564 0.967758 -0.389188 21 1 0 1.292850 2.454200 0.615179 22 1 0 -0.736293 -1.127129 1.314831 23 1 0 -0.784010 1.324931 1.117274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386852 0.000000 3 C 2.653727 2.230179 0.000000 4 C 1.409251 2.406666 2.949216 0.000000 5 C 3.067990 2.951135 1.402615 2.678813 0.000000 6 C 2.406744 2.744711 2.956283 1.390728 2.205676 7 C 2.499097 1.493205 2.795023 2.901873 3.036746 8 C 2.827538 2.517754 3.318989 2.451459 2.884546 9 C 4.035973 3.283973 1.487217 4.408180 2.330919 10 O 4.927867 4.303229 2.339993 4.927563 2.339799 11 C 4.475400 4.075781 2.325677 4.107552 1.490279 12 O 5.450346 5.046225 3.511509 4.903271 2.517784 13 O 4.771463 3.834027 2.511927 5.385642 3.530687 14 H 1.099428 2.167626 3.329272 2.176302 3.921157 15 H 2.191402 1.100399 2.666281 3.424133 3.721665 16 H 2.176285 3.396728 3.699805 1.098722 3.328783 17 H 3.126506 2.136686 3.838263 3.675481 4.161001 18 H 3.316486 2.138085 2.624825 3.692895 2.930434 19 H 3.874691 3.413159 3.772696 3.400021 3.119556 20 H 3.174129 3.070456 4.312695 2.788919 3.927673 21 H 3.426926 3.834191 3.705827 2.193191 2.613791 22 H 2.387765 2.361628 1.100279 2.900847 2.163737 23 H 3.235516 3.562519 2.153768 2.516840 1.103859 6 7 8 9 10 6 C 0.000000 7 C 2.508625 0.000000 8 C 1.492098 1.516709 0.000000 9 C 4.202665 3.560905 4.278676 0.000000 10 O 4.405419 4.244864 4.570211 1.417999 0.000000 11 C 3.339634 3.811789 3.672275 2.286296 1.420525 12 O 3.887352 4.499795 4.098710 3.367505 2.240383 13 O 5.260378 4.147897 5.136719 1.217581 2.242063 14 H 3.405748 3.478697 3.904299 4.654764 5.667302 15 H 3.837972 2.180314 3.492266 3.360760 4.598702 16 H 2.174747 3.999441 3.434297 5.173612 5.615906 17 H 3.377451 1.124565 2.159336 4.491162 5.236932 18 H 3.115924 1.123617 2.176643 2.914308 3.500715 19 H 2.168613 2.174974 1.119999 4.441831 4.432513 20 H 2.103850 2.161152 1.127657 5.343011 5.696087 21 H 1.099323 3.468856 2.198089 4.841255 4.745037 22 H 3.385707 3.403633 3.965284 2.212508 3.195456 23 H 2.285741 3.838794 3.427099 3.202434 3.120065 11 12 13 14 15 11 C 0.000000 12 O 1.217257 0.000000 13 O 3.384083 4.337014 0.000000 14 H 5.350673 6.392394 5.265495 0.000000 15 H 4.690708 5.714518 3.557615 2.553478 0.000000 16 H 4.750784 5.507846 6.186519 2.504715 4.331054 17 H 4.874966 5.479497 4.881896 3.953035 2.486573 18 H 3.287598 3.926170 3.390067 4.267687 2.521035 19 H 3.448900 3.557396 5.293473 4.968002 4.293036 20 H 4.779255 5.137884 6.145371 4.129020 3.993681 21 H 3.468670 3.727819 5.975414 4.348449 4.920746 22 H 3.265109 4.466556 2.990972 2.714654 2.645894 23 H 2.193679 3.024964 4.401716 3.940049 4.399281 16 17 18 19 20 16 H 0.000000 17 H 4.735187 0.000000 18 H 4.776258 1.804616 0.000000 19 H 4.311226 2.728116 2.336271 0.000000 20 H 3.634213 2.289276 3.027647 1.808447 0.000000 21 H 2.561278 4.299830 3.938500 2.441667 2.655355 22 H 3.441877 4.350446 3.470311 4.613661 4.815315 23 H 2.800549 4.938985 3.934934 3.750220 4.321433 21 22 23 21 H 0.000000 22 H 4.175267 0.000000 23 H 2.416753 2.460468 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230503 -1.005303 -0.781151 2 6 0 -1.486760 -1.395518 0.322451 3 6 0 0.406785 -0.738473 -0.655545 4 6 0 -2.290759 0.363859 -1.109408 5 6 0 0.345592 0.660365 -0.738225 6 6 0 -1.711281 1.281578 -0.239855 7 6 0 -1.353365 -0.488667 1.501216 8 6 0 -1.760211 0.943680 1.212655 9 6 0 1.751876 -1.096932 -0.132043 10 8 0 2.528060 0.089675 -0.117094 11 6 0 1.626535 1.185280 -0.186337 12 8 0 2.020079 2.232921 0.292501 13 8 0 2.282721 -2.096058 0.317905 14 1 0 -2.659557 -1.751206 -1.465463 15 1 0 -1.250170 -2.446432 0.547132 16 1 0 -2.700978 0.676730 -2.079471 17 1 0 -1.995605 -0.886441 2.334252 18 1 0 -0.291072 -0.523621 1.865672 19 1 0 -1.140225 1.652369 1.819099 20 1 0 -2.833110 1.086182 1.529185 21 1 0 -1.627255 2.353585 -0.468441 22 1 0 0.023975 -1.342180 -1.491970 23 1 0 0.039652 1.109508 -1.699046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700386 0.7132590 0.5715457 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.6337207828 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.135326516932E-01 A.U. after 15 cycles Convg = 0.4654D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=5.26D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.24D-02 Max=5.22D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.26D-02 Max=1.85D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.78D-03 Max=5.50D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.53D-04 Max=7.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.25D-04 Max=1.38D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.25D-05 Max=2.95D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.67D-06 Max=9.20D-05 LinEq1: Iter= 8 NonCon= 59 RMS=1.20D-06 Max=1.96D-05 LinEq1: Iter= 9 NonCon= 16 RMS=2.44D-07 Max=2.40D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.30D-08 Max=3.61D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.45D-09 Max=5.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 105.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000713612 0.003527125 -0.001134096 2 6 0.006574748 0.003728304 -0.008679441 3 6 -0.013572703 -0.003277207 0.021933509 4 6 0.001480487 -0.002851246 -0.001440252 5 6 -0.019788289 0.007000908 0.022594810 6 6 0.009688587 -0.003994372 -0.005908034 7 6 -0.003547524 -0.001433458 -0.001199920 8 6 -0.002520224 0.000812504 -0.001445767 9 6 0.011757111 0.006346072 -0.012885042 10 8 0.006723216 -0.001341301 -0.007120303 11 6 0.013195225 -0.010276582 -0.012198827 12 8 -0.005369945 0.003885061 0.005033858 13 8 -0.004250909 -0.001217978 0.004224381 14 1 -0.002409075 -0.000039002 0.000333344 15 1 -0.002276047 -0.000527805 0.004557394 16 1 -0.001588331 -0.000078053 0.000128735 17 1 0.000001271 -0.000748583 0.000436734 18 1 0.000776245 0.000150098 -0.001060396 19 1 -0.001312849 0.000012502 0.000147660 20 1 0.000373396 0.000872793 -0.001679077 21 1 -0.002978740 -0.000239704 0.002775585 22 1 0.002468028 -0.007445749 -0.003450419 23 1 0.005862710 0.007135675 -0.003964434 ------------------------------------------------------------------- Cartesian Forces: Max 0.022594810 RMS 0.006775184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007634253 RMS 0.002152025 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08026 0.00163 0.00309 0.00546 0.00592 Eigenvalues --- 0.01040 0.01113 0.01163 0.01248 0.01748 Eigenvalues --- 0.01888 0.02339 0.02433 0.02616 0.03142 Eigenvalues --- 0.03364 0.03463 0.03670 0.03702 0.03814 Eigenvalues --- 0.04124 0.04171 0.04647 0.04864 0.05187 Eigenvalues --- 0.05663 0.06921 0.07630 0.07717 0.07923 Eigenvalues --- 0.09367 0.09807 0.11082 0.11174 0.11595 Eigenvalues --- 0.13194 0.15338 0.16064 0.17593 0.24958 Eigenvalues --- 0.30775 0.31595 0.31777 0.32253 0.32622 Eigenvalues --- 0.32834 0.35027 0.35358 0.35470 0.35701 Eigenvalues --- 0.36427 0.36828 0.37358 0.39106 0.40159 Eigenvalues --- 0.40652 0.42692 0.49040 0.54055 0.60879 Eigenvalues --- 0.67081 1.18230 1.192531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 D35 A23 1 0.58035 0.55336 0.16787 -0.14667 -0.13940 A12 R2 R7 D34 R10 1 -0.13469 0.13313 -0.13212 0.13056 -0.13000 RFO step: Lambda0=2.131572618D-07 Lambda=-2.37758001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03772343 RMS(Int)= 0.00109689 Iteration 2 RMS(Cart)= 0.00128135 RMS(Int)= 0.00052223 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00052223 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62077 0.00069 0.00000 -0.00092 -0.00130 2.61947 R2 2.66310 0.00006 0.00000 -0.00014 -0.00093 2.66217 R3 2.07762 0.00019 0.00000 0.00021 0.00021 2.07783 R4 4.21443 -0.00131 0.00000 -0.00687 -0.00666 4.20776 R5 2.82175 -0.00014 0.00000 -0.00099 -0.00095 2.82080 R6 2.07945 0.00019 0.00000 0.00051 0.00051 2.07996 R7 2.65056 0.00054 0.00000 -0.00093 0.00111 2.65167 R8 2.81043 -0.00025 0.00000 -0.00040 -0.00005 2.81038 R9 2.07923 -0.00018 0.00000 -0.00294 -0.00294 2.07628 R10 2.62809 0.00047 0.00000 -0.00182 -0.00221 2.62588 R11 2.07628 0.00019 0.00000 0.00020 0.00020 2.07648 R12 4.16812 -0.00075 0.00000 -0.00166 -0.00141 4.16671 R13 2.81622 -0.00038 0.00000 -0.00107 -0.00065 2.81557 R14 2.08599 -0.00026 0.00000 -0.00367 -0.00367 2.08232 R15 2.81966 0.00006 0.00000 -0.00070 -0.00069 2.81897 R16 2.07742 0.00017 0.00000 0.00036 0.00036 2.07778 R17 2.86617 0.00003 0.00000 0.00028 0.00034 2.86651 R18 2.12512 0.00018 0.00000 0.00017 0.00017 2.12529 R19 2.12333 0.00020 0.00000 0.00069 0.00069 2.12402 R20 2.11649 0.00018 0.00000 0.00053 0.00053 2.11702 R21 2.13096 0.00019 0.00000 0.00004 0.00004 2.13100 R22 2.67963 0.00008 0.00000 -0.00153 -0.00263 2.67700 R23 2.30089 0.00040 0.00000 0.00062 0.00062 2.30151 R24 2.68440 -0.00005 0.00000 -0.00177 -0.00277 2.68164 R25 2.30028 0.00034 0.00000 0.00062 0.00062 2.30090 A1 2.07333 0.00002 0.00000 0.00053 0.00061 2.07395 A2 2.11028 -0.00009 0.00000 -0.00067 -0.00071 2.10957 A3 2.09149 0.00000 0.00000 -0.00039 -0.00043 2.09106 A4 1.59427 -0.00032 0.00000 -0.00275 -0.00241 1.59187 A5 2.10043 0.00064 0.00000 0.00479 0.00492 2.10536 A6 2.14897 -0.00028 0.00000 -0.00364 -0.00400 2.14497 A7 1.66233 -0.00062 0.00000 -0.00273 -0.00274 1.65959 A8 1.76028 -0.00081 0.00000 -0.00584 -0.00609 1.75419 A9 1.98189 0.00025 0.00000 0.00280 0.00292 1.98481 A10 1.85733 -0.00034 0.00000 -0.00231 -0.00257 1.85476 A11 2.14426 -0.00545 0.00000 -0.06119 -0.06285 2.08141 A12 1.44679 0.00178 0.00000 0.02191 0.02257 1.46936 A13 1.87610 -0.00022 0.00000 -0.00092 -0.00164 1.87446 A14 2.07970 0.00199 0.00000 0.01831 0.01778 2.09748 A15 2.03758 0.00192 0.00000 0.02055 0.02066 2.05824 A16 2.06878 -0.00018 0.00000 -0.00064 -0.00061 2.06818 A17 2.09241 0.00008 0.00000 -0.00010 -0.00013 2.09228 A18 2.11729 0.00002 0.00000 -0.00001 -0.00004 2.11725 A19 1.88415 0.00048 0.00000 0.00362 0.00310 1.88725 A20 1.86706 0.00011 0.00000 0.00061 -0.00034 1.86672 A21 2.05917 0.00240 0.00000 0.02101 0.02046 2.07962 A22 2.23784 -0.00561 0.00000 -0.06198 -0.06345 2.17439 A23 1.39349 0.00122 0.00000 0.01981 0.02045 1.41393 A24 2.00121 0.00182 0.00000 0.02192 0.02220 2.02341 A25 1.63227 -0.00060 0.00000 -0.00552 -0.00504 1.62723 A26 2.03260 0.00093 0.00000 0.00679 0.00682 2.03941 A27 2.14757 -0.00002 0.00000 -0.00135 -0.00169 2.14588 A28 1.75865 -0.00103 0.00000 -0.00565 -0.00567 1.75298 A29 1.72783 -0.00061 0.00000 -0.00441 -0.00474 1.72309 A30 2.01059 0.00011 0.00000 0.00162 0.00173 2.01232 A31 1.98164 0.00008 0.00000 -0.00003 -0.00035 1.98129 A32 1.89540 -0.00014 0.00000 0.00003 0.00014 1.89554 A33 1.89824 0.00018 0.00000 0.00046 0.00055 1.89879 A34 1.89840 0.00015 0.00000 0.00134 0.00130 1.89971 A35 1.92271 -0.00006 0.00000 -0.00036 -0.00013 1.92258 A36 1.86362 -0.00022 0.00000 -0.00154 -0.00159 1.86203 A37 1.97172 0.00010 0.00000 0.00060 0.00053 1.97226 A38 1.94513 -0.00019 0.00000 -0.00160 -0.00157 1.94356 A39 1.85025 0.00020 0.00000 0.00162 0.00164 1.85189 A40 1.92416 0.00008 0.00000 0.00001 0.00017 1.92433 A41 1.89774 -0.00002 0.00000 0.00042 0.00029 1.89803 A42 1.86997 -0.00018 0.00000 -0.00104 -0.00104 1.86892 A43 1.87243 0.00023 0.00000 0.00312 0.00406 1.87649 A44 2.37775 -0.00020 0.00000 -0.00279 -0.00327 2.37447 A45 2.03100 -0.00005 0.00000 -0.00043 -0.00089 2.03012 A46 1.87288 0.00000 0.00000 0.00004 -0.00029 1.87259 A47 1.86699 0.00020 0.00000 0.00334 0.00433 1.87133 A48 2.38432 -0.00019 0.00000 -0.00322 -0.00372 2.38060 A49 2.02577 -0.00001 0.00000 0.00006 -0.00039 2.02538 D1 -1.14311 -0.00066 0.00000 -0.00702 -0.00715 -1.15027 D2 0.54767 -0.00152 0.00000 -0.01137 -0.01133 0.53634 D3 -2.95658 0.00059 0.00000 0.00258 0.00253 -2.95405 D4 1.86195 -0.00126 0.00000 -0.01140 -0.01150 1.85044 D5 -2.73046 -0.00212 0.00000 -0.01575 -0.01568 -2.74614 D6 0.04848 -0.00001 0.00000 -0.00181 -0.00181 0.04666 D7 -0.10853 0.00029 0.00000 0.00488 0.00487 -0.10366 D8 2.93034 -0.00055 0.00000 -0.00327 -0.00321 2.92712 D9 -3.11509 0.00089 0.00000 0.00925 0.00919 -3.10590 D10 -0.07623 0.00005 0.00000 0.00109 0.00111 -0.07512 D11 1.18872 -0.00018 0.00000 -0.00387 -0.00401 1.18471 D12 -2.92525 -0.00517 0.00000 -0.05623 -0.05497 -2.98022 D13 -0.87719 -0.00273 0.00000 -0.02879 -0.02861 -0.90580 D14 -0.91684 -0.00073 0.00000 -0.00815 -0.00846 -0.92530 D15 1.25237 -0.00572 0.00000 -0.06051 -0.05942 1.19295 D16 -2.98275 -0.00328 0.00000 -0.03306 -0.03307 -3.01582 D17 -2.92794 -0.00068 0.00000 -0.00923 -0.00964 -2.93758 D18 -0.75873 -0.00567 0.00000 -0.06159 -0.06060 -0.81933 D19 1.28934 -0.00323 0.00000 -0.03415 -0.03425 1.25509 D20 -0.26891 0.00108 0.00000 0.00518 0.00523 -0.26368 D21 1.84514 0.00121 0.00000 0.00689 0.00675 1.85189 D22 -2.41615 0.00097 0.00000 0.00532 0.00523 -2.41092 D23 1.38303 0.00042 0.00000 0.00101 0.00145 1.38448 D24 -2.78611 0.00056 0.00000 0.00272 0.00298 -2.78313 D25 -0.76421 0.00031 0.00000 0.00116 0.00146 -0.76275 D26 -3.08044 -0.00073 0.00000 -0.00618 -0.00602 -3.08646 D27 -0.96639 -0.00059 0.00000 -0.00447 -0.00450 -0.97089 D28 1.05550 -0.00084 0.00000 -0.00603 -0.00601 1.04949 D29 -0.19625 0.00037 0.00000 0.00622 0.00626 -0.18999 D30 2.26741 -0.00683 0.00000 -0.07534 -0.07668 2.19073 D31 -1.72924 -0.00204 0.00000 -0.02528 -0.02598 -1.75522 D32 -2.52286 0.00763 0.00000 0.08572 0.08700 -2.43587 D33 -0.05921 0.00044 0.00000 0.00416 0.00406 -0.05515 D34 2.22733 0.00522 0.00000 0.05422 0.05476 2.28209 D35 1.39128 0.00289 0.00000 0.03644 0.03722 1.42850 D36 -2.42825 -0.00430 0.00000 -0.04512 -0.04571 -2.47396 D37 -0.14171 0.00048 0.00000 0.00494 0.00498 -0.13673 D38 -2.31866 0.00520 0.00000 0.05932 0.05802 -2.26064 D39 0.74924 0.00499 0.00000 0.05742 0.05626 0.80550 D40 -0.15792 0.00007 0.00000 0.00541 0.00565 -0.15228 D41 2.90998 -0.00014 0.00000 0.00352 0.00388 2.91386 D42 2.23245 0.00475 0.00000 0.05250 0.05296 2.28541 D43 -0.98284 0.00454 0.00000 0.05061 0.05119 -0.93164 D44 1.23347 -0.00012 0.00000 -0.00169 -0.00149 1.23198 D45 -0.57931 0.00119 0.00000 0.00636 0.00637 -0.57295 D46 3.03323 -0.00128 0.00000 -0.01110 -0.01100 3.02222 D47 -1.80387 0.00073 0.00000 0.00659 0.00672 -1.79715 D48 2.66653 0.00203 0.00000 0.01464 0.01458 2.68111 D49 -0.00411 -0.00043 0.00000 -0.00281 -0.00279 -0.00691 D50 -0.85650 -0.00067 0.00000 -0.00740 -0.00727 -0.86377 D51 1.19917 -0.00003 0.00000 -0.00272 -0.00241 1.19676 D52 -3.02520 -0.00039 0.00000 -0.00391 -0.00354 -3.02874 D53 -3.12934 0.00463 0.00000 0.05443 0.05317 -3.07617 D54 -1.07367 0.00527 0.00000 0.05911 0.05804 -1.01563 D55 0.98515 0.00491 0.00000 0.05791 0.05690 1.04205 D56 1.17324 0.00217 0.00000 0.01997 0.01989 1.19313 D57 -3.05428 0.00280 0.00000 0.02465 0.02475 -3.02952 D58 -0.99546 0.00244 0.00000 0.02345 0.02362 -0.97184 D59 0.25602 -0.00079 0.00000 -0.01216 -0.01217 0.24385 D60 -2.75645 -0.00081 0.00000 -0.01426 -0.01469 -2.77114 D61 2.53518 -0.00588 0.00000 -0.07205 -0.07032 2.46485 D62 -0.47729 -0.00590 0.00000 -0.07415 -0.07285 -0.55013 D63 -2.06246 -0.00575 0.00000 -0.06029 -0.06050 -2.12295 D64 1.20826 -0.00577 0.00000 -0.06239 -0.06302 1.14524 D65 0.81331 -0.00143 0.00000 -0.01182 -0.01184 0.80147 D66 2.99105 -0.00139 0.00000 -0.01260 -0.01244 2.97861 D67 -1.26332 -0.00159 0.00000 -0.01371 -0.01354 -1.27686 D68 -0.92270 -0.00045 0.00000 -0.00431 -0.00483 -0.92753 D69 1.25504 -0.00041 0.00000 -0.00509 -0.00543 1.24961 D70 -2.99933 -0.00061 0.00000 -0.00620 -0.00653 -3.00586 D71 -2.76209 0.00078 0.00000 0.00330 0.00313 -2.75896 D72 -0.58435 0.00082 0.00000 0.00252 0.00253 -0.58182 D73 1.44447 0.00062 0.00000 0.00141 0.00142 1.44589 D74 -0.37996 0.00046 0.00000 0.00676 0.00679 -0.37317 D75 -2.56906 0.00056 0.00000 0.00841 0.00833 -2.56073 D76 1.66894 0.00075 0.00000 0.00941 0.00933 1.67827 D77 -2.49232 0.00048 0.00000 0.00579 0.00592 -2.48641 D78 1.60176 0.00059 0.00000 0.00744 0.00746 1.60922 D79 -0.44342 0.00078 0.00000 0.00844 0.00846 -0.43497 D80 1.75379 0.00070 0.00000 0.00707 0.00715 1.76094 D81 -0.43532 0.00081 0.00000 0.00872 0.00870 -0.42662 D82 -2.48050 0.00099 0.00000 0.00972 0.00969 -2.47081 D83 0.31968 -0.00059 0.00000 -0.01343 -0.01366 0.30602 D84 -2.76505 -0.00042 0.00000 -0.01181 -0.01212 -2.77717 D85 -0.35571 0.00087 0.00000 0.01597 0.01605 -0.33965 D86 2.68725 0.00086 0.00000 0.01723 0.01762 2.70486 Item Value Threshold Converged? Maximum Force 0.007634 0.000450 NO RMS Force 0.002152 0.000300 NO Maximum Displacement 0.173889 0.001800 NO RMS Displacement 0.038615 0.001200 NO Predicted change in Energy=-7.774999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603352 -0.787327 1.677198 2 6 0 1.422650 -1.370438 0.432699 3 6 0 -0.690059 -0.671092 0.359530 4 6 0 1.548462 0.616297 1.784110 5 6 0 -0.637869 0.727046 0.252476 6 6 0 1.440264 1.366206 0.619292 7 6 0 1.841450 -0.656661 -0.809595 8 6 0 2.109419 0.821225 -0.597463 9 6 0 -1.582727 -1.166865 -0.721712 10 8 0 -2.198765 -0.038566 -1.316873 11 6 0 -1.438488 1.101158 -0.947087 12 8 0 -1.504744 2.055436 -1.700401 13 8 0 -1.836253 -2.247551 -1.222855 14 1 0 1.655015 -1.403168 2.586627 15 1 0 1.280586 -2.453148 0.294757 16 1 0 1.485962 1.087806 2.774663 17 1 0 2.775754 -1.142209 -1.204771 18 1 0 1.048146 -0.797854 -1.593221 19 1 0 1.827163 1.401911 -1.512975 20 1 0 3.215969 0.969872 -0.439014 21 1 0 1.282267 2.454309 0.621071 22 1 0 -0.764530 -1.146992 1.347032 23 1 0 -0.802895 1.340874 1.152590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386164 0.000000 3 C 2.647545 2.226652 0.000000 4 C 1.408760 2.406088 2.949199 0.000000 5 C 3.057160 2.945787 1.403201 2.671743 0.000000 6 C 2.404885 2.743055 2.959111 1.389558 2.204930 7 C 2.501580 1.492704 2.788476 2.904061 3.031446 8 C 2.831541 2.517195 3.313596 2.455312 2.877300 9 C 4.006235 3.225895 1.487189 4.388982 2.329957 10 O 4.897061 4.236689 2.342351 4.907816 2.342096 11 C 4.439149 4.024763 2.325567 4.076323 1.489934 12 O 5.399050 4.985616 3.512973 4.851289 2.515913 13 O 4.730057 3.759074 2.510563 5.357216 3.530007 14 H 1.099540 2.166673 3.315911 2.175690 3.904278 15 H 2.188671 1.100668 2.657698 3.422196 3.714282 16 H 2.175852 3.395846 3.696168 1.098827 3.316961 17 H 3.131488 2.136419 3.831559 3.678587 4.155780 18 H 3.317228 2.138330 2.617376 3.695471 2.928235 19 H 3.875572 3.411040 3.760321 3.400828 3.106226 20 H 3.188516 3.074562 4.311321 2.801406 3.922906 21 H 3.424428 3.831956 3.704943 2.191303 2.608874 22 H 2.417691 2.381111 1.098721 2.941115 2.173962 23 H 3.254916 3.580853 2.165568 2.540219 1.101918 6 7 8 9 10 6 C 0.000000 7 C 2.508916 0.000000 8 C 1.491732 1.516889 0.000000 9 C 4.165720 3.463094 4.195221 0.000000 10 O 4.354843 4.118582 4.451656 1.416608 0.000000 11 C 3.288010 3.723819 3.576065 2.283753 1.419060 12 O 3.811704 4.398411 3.975163 3.368551 2.239107 13 O 5.214241 4.028302 5.037542 1.217908 2.240507 14 H 3.403815 3.482291 3.910605 4.635075 5.652528 15 H 3.836442 2.182092 3.493499 3.299438 4.531384 16 H 2.173756 4.002054 3.439621 5.169626 5.620195 17 H 3.376816 1.124653 2.160532 4.385238 5.096709 18 H 3.119636 1.123983 2.176982 2.795924 3.345941 19 H 2.167378 2.175469 1.120279 4.341895 4.280365 20 H 2.104808 2.161537 1.127677 5.260518 5.577359 21 H 1.099515 3.469528 2.199084 4.808758 4.699748 22 H 3.421533 3.417981 3.989300 2.224757 3.222115 23 H 2.305821 3.851347 3.437192 3.226438 3.154291 11 12 13 14 15 11 C 0.000000 12 O 1.217586 0.000000 13 O 3.383506 4.342078 0.000000 14 H 5.322457 6.350167 5.235846 0.000000 15 H 4.644204 5.662689 3.472766 2.548592 0.000000 16 H 4.733288 5.468713 6.175910 2.503775 4.327871 17 H 4.781102 5.365934 4.742649 3.962178 2.490516 18 H 3.194853 3.830143 3.249392 4.266828 2.521604 19 H 3.327936 3.400563 5.179127 4.970396 4.292798 20 H 4.683946 5.005465 6.040792 4.149988 4.000149 21 H 3.419451 3.649077 5.935715 4.345398 4.918294 22 H 3.281978 4.482221 2.994017 2.730644 2.644962 23 H 2.206827 3.023697 4.425761 3.953170 4.412638 16 17 18 19 20 16 H 0.000000 17 H 4.740509 0.000000 18 H 4.777636 1.803913 0.000000 19 H 4.312646 2.732647 2.335010 0.000000 20 H 3.651650 2.289337 3.025972 1.807991 0.000000 21 H 2.558668 4.301063 3.941378 2.441025 2.658295 22 H 3.478098 4.364096 3.471711 4.625301 4.849272 23 H 2.816741 4.952735 3.942079 3.745152 4.338445 21 22 23 21 H 0.000000 22 H 4.205444 0.000000 23 H 2.422839 2.495747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235106 -1.004576 -0.744064 2 6 0 -1.449815 -1.399036 0.327929 3 6 0 0.399463 -0.743476 -0.724874 4 6 0 -2.312364 0.365755 -1.061595 5 6 0 0.331169 0.655770 -0.805001 6 6 0 -1.699178 1.278718 -0.212257 7 6 0 -1.259365 -0.498567 1.503109 8 6 0 -1.673838 0.936588 1.239490 9 6 0 1.725763 -1.091730 -0.149220 10 8 0 2.491047 0.098938 -0.090663 11 6 0 1.587550 1.187135 -0.205783 12 8 0 1.956065 2.241560 0.278882 13 8 0 2.245049 -2.090739 0.315134 14 1 0 -2.683495 -1.748097 -1.418684 15 1 0 -1.202071 -2.451852 0.532068 16 1 0 -2.757016 0.682464 -2.015220 17 1 0 -1.863056 -0.898847 2.363446 18 1 0 -0.181425 -0.538584 1.818991 19 1 0 -1.018632 1.641170 1.813332 20 1 0 -2.727157 1.084311 1.614128 21 1 0 -1.619064 2.350579 -0.443839 22 1 0 0.016800 -1.363115 -1.547555 23 1 0 0.012156 1.124412 -1.749897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2651115 0.7331765 0.5848975 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.1651779936 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.212877318268E-01 A.U. after 15 cycles Convg = 0.4649D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=5.17D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=4.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.21D-02 Max=1.74D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.65D-03 Max=5.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.28D-04 Max=7.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.19D-04 Max=1.33D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.15D-05 Max=2.82D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.40D-06 Max=8.75D-05 LinEq1: Iter= 8 NonCon= 59 RMS=1.12D-06 Max=1.89D-05 LinEq1: Iter= 9 NonCon= 14 RMS=2.23D-07 Max=2.25D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.01D-08 Max=3.54D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000709544 0.002722991 -0.000898223 2 6 0.005261869 0.003218290 -0.007891053 3 6 -0.012791766 -0.001739308 0.018361736 4 6 0.001365722 -0.002216714 -0.001141575 5 6 -0.018412095 0.005388119 0.019431043 6 6 0.008191525 -0.003545327 -0.005682265 7 6 -0.002866447 -0.001439756 -0.001046285 8 6 -0.002050105 0.000876392 -0.001192781 9 6 0.011097296 0.005311872 -0.010388762 10 8 0.006783868 -0.001201718 -0.006516898 11 6 0.012517335 -0.008853050 -0.009985982 12 8 -0.005405403 0.003668260 0.004465651 13 8 -0.004258357 -0.001259615 0.003752376 14 1 -0.002101863 -0.000020643 0.000304065 15 1 -0.001818793 -0.000461111 0.004223494 16 1 -0.001319555 -0.000064261 0.000125426 17 1 0.000033173 -0.000604944 0.000484098 18 1 0.000688565 0.000101632 -0.000961891 19 1 -0.001306850 -0.000054610 0.000195798 20 1 0.000244229 0.000820304 -0.001555768 21 1 -0.002404249 -0.000208847 0.002704371 22 1 0.002369031 -0.006557359 -0.003247165 23 1 0.005473327 0.006119406 -0.003539409 ------------------------------------------------------------------- Cartesian Forces: Max 0.019431043 RMS 0.005975142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007327713 RMS 0.001964900 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07544 0.00162 0.00316 0.00587 0.00662 Eigenvalues --- 0.01090 0.01112 0.01219 0.01238 0.01753 Eigenvalues --- 0.01876 0.02356 0.02507 0.02652 0.03152 Eigenvalues --- 0.03324 0.03458 0.03655 0.03694 0.03790 Eigenvalues --- 0.04096 0.04198 0.04682 0.04874 0.05221 Eigenvalues --- 0.05572 0.06879 0.07406 0.07722 0.07932 Eigenvalues --- 0.09294 0.09806 0.11077 0.11177 0.11627 Eigenvalues --- 0.13225 0.15206 0.16128 0.17496 0.24839 Eigenvalues --- 0.30763 0.31587 0.31732 0.32236 0.32816 Eigenvalues --- 0.33029 0.35232 0.35471 0.35510 0.35728 Eigenvalues --- 0.36426 0.37020 0.37517 0.39156 0.40197 Eigenvalues --- 0.40694 0.42803 0.49177 0.54350 0.61027 Eigenvalues --- 0.67216 1.18201 1.192101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 D35 A23 1 0.58088 0.55467 0.16465 -0.14320 -0.13528 R7 D34 R2 A12 R10 1 -0.13300 0.13113 0.13099 -0.13003 -0.12741 RFO step: Lambda0=3.234253594D-06 Lambda=-2.09518502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.03961291 RMS(Int)= 0.00109282 Iteration 2 RMS(Cart)= 0.00128223 RMS(Int)= 0.00048387 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00048387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61947 0.00059 0.00000 -0.00036 -0.00072 2.61875 R2 2.66217 0.00014 0.00000 -0.00072 -0.00147 2.66070 R3 2.07783 0.00016 0.00000 0.00017 0.00017 2.07800 R4 4.20776 -0.00091 0.00000 -0.00828 -0.00811 4.19965 R5 2.82080 -0.00008 0.00000 -0.00084 -0.00079 2.82001 R6 2.07996 0.00016 0.00000 0.00054 0.00054 2.08050 R7 2.65167 0.00016 0.00000 -0.00043 0.00145 2.65312 R8 2.81038 -0.00023 0.00000 -0.00038 -0.00007 2.81031 R9 2.07628 -0.00024 0.00000 -0.00280 -0.00280 2.07348 R10 2.62588 0.00042 0.00000 -0.00109 -0.00145 2.62443 R11 2.07648 0.00016 0.00000 0.00017 0.00017 2.07665 R12 4.16671 -0.00044 0.00000 -0.00439 -0.00415 4.16256 R13 2.81557 -0.00034 0.00000 -0.00099 -0.00060 2.81497 R14 2.08232 -0.00030 0.00000 -0.00347 -0.00347 2.07885 R15 2.81897 0.00007 0.00000 -0.00063 -0.00061 2.81836 R16 2.07778 0.00014 0.00000 0.00042 0.00042 2.07821 R17 2.86651 0.00009 0.00000 0.00051 0.00058 2.86709 R18 2.12529 0.00012 0.00000 0.00003 0.00003 2.12532 R19 2.12402 0.00017 0.00000 0.00087 0.00087 2.12489 R20 2.11702 0.00014 0.00000 0.00058 0.00058 2.11760 R21 2.13100 0.00013 0.00000 -0.00008 -0.00008 2.13092 R22 2.67700 0.00014 0.00000 -0.00165 -0.00267 2.67433 R23 2.30151 0.00046 0.00000 0.00069 0.00069 2.30220 R24 2.68164 0.00002 0.00000 -0.00201 -0.00293 2.67870 R25 2.30090 0.00041 0.00000 0.00071 0.00071 2.30161 A1 2.07395 -0.00003 0.00000 0.00019 0.00027 2.07421 A2 2.10957 -0.00006 0.00000 -0.00068 -0.00073 2.10884 A3 2.09106 0.00002 0.00000 -0.00001 -0.00005 2.09101 A4 1.59187 -0.00017 0.00000 -0.00148 -0.00116 1.59071 A5 2.10536 0.00060 0.00000 0.00456 0.00469 2.11004 A6 2.14497 -0.00040 0.00000 -0.00464 -0.00497 2.14001 A7 1.65959 -0.00060 0.00000 -0.00266 -0.00270 1.65689 A8 1.75419 -0.00067 0.00000 -0.00517 -0.00539 1.74880 A9 1.98481 0.00028 0.00000 0.00319 0.00332 1.98813 A10 1.85476 -0.00025 0.00000 -0.00170 -0.00191 1.85285 A11 2.08141 -0.00549 0.00000 -0.06497 -0.06641 2.01500 A12 1.46936 0.00182 0.00000 0.02316 0.02369 1.49304 A13 1.87446 -0.00012 0.00000 -0.00073 -0.00137 1.87309 A14 2.09748 0.00164 0.00000 0.01733 0.01681 2.11428 A15 2.05824 0.00165 0.00000 0.01837 0.01838 2.07662 A16 2.06818 -0.00019 0.00000 -0.00085 -0.00081 2.06737 A17 2.09228 0.00009 0.00000 0.00023 0.00020 2.09248 A18 2.11725 0.00003 0.00000 -0.00017 -0.00021 2.11704 A19 1.88725 0.00040 0.00000 0.00294 0.00242 1.88967 A20 1.86672 0.00014 0.00000 0.00040 -0.00051 1.86621 A21 2.07962 0.00196 0.00000 0.01982 0.01927 2.09890 A22 2.17439 -0.00563 0.00000 -0.06604 -0.06733 2.10706 A23 1.41393 0.00138 0.00000 0.02193 0.02246 1.43639 A24 2.02341 0.00163 0.00000 0.02040 0.02059 2.04400 A25 1.62723 -0.00041 0.00000 -0.00365 -0.00320 1.62403 A26 2.03941 0.00084 0.00000 0.00644 0.00648 2.04589 A27 2.14588 -0.00017 0.00000 -0.00264 -0.00295 2.14294 A28 1.75298 -0.00091 0.00000 -0.00534 -0.00537 1.74762 A29 1.72309 -0.00053 0.00000 -0.00428 -0.00459 1.71850 A30 2.01232 0.00014 0.00000 0.00195 0.00207 2.01440 A31 1.98129 0.00003 0.00000 -0.00020 -0.00050 1.98078 A32 1.89554 -0.00009 0.00000 0.00037 0.00047 1.89601 A33 1.89879 0.00013 0.00000 0.00020 0.00028 1.89907 A34 1.89971 0.00014 0.00000 0.00153 0.00149 1.90120 A35 1.92258 -0.00005 0.00000 -0.00056 -0.00035 1.92222 A36 1.86203 -0.00018 0.00000 -0.00140 -0.00144 1.86058 A37 1.97226 0.00006 0.00000 0.00038 0.00031 1.97257 A38 1.94356 -0.00015 0.00000 -0.00180 -0.00178 1.94178 A39 1.85189 0.00017 0.00000 0.00170 0.00171 1.85360 A40 1.92433 0.00006 0.00000 -0.00005 0.00010 1.92444 A41 1.89803 0.00000 0.00000 0.00050 0.00038 1.89841 A42 1.86892 -0.00014 0.00000 -0.00067 -0.00068 1.86825 A43 1.87649 0.00021 0.00000 0.00338 0.00421 1.88071 A44 2.37447 -0.00028 0.00000 -0.00307 -0.00350 2.37097 A45 2.03012 0.00006 0.00000 -0.00038 -0.00078 2.02934 A46 1.87259 -0.00007 0.00000 0.00057 0.00025 1.87283 A47 1.87133 0.00020 0.00000 0.00382 0.00473 1.87605 A48 2.38060 -0.00028 0.00000 -0.00370 -0.00417 2.37643 A49 2.02538 0.00010 0.00000 0.00023 -0.00017 2.02521 D1 -1.15027 -0.00052 0.00000 -0.00609 -0.00620 -1.15647 D2 0.53634 -0.00126 0.00000 -0.00966 -0.00963 0.52671 D3 -2.95405 0.00047 0.00000 0.00194 0.00190 -2.95215 D4 1.85044 -0.00105 0.00000 -0.01023 -0.01031 1.84014 D5 -2.74614 -0.00179 0.00000 -0.01380 -0.01374 -2.75987 D6 0.04666 -0.00006 0.00000 -0.00220 -0.00221 0.04445 D7 -0.10366 0.00031 0.00000 0.00555 0.00554 -0.09812 D8 2.92712 -0.00046 0.00000 -0.00243 -0.00238 2.92474 D9 -3.10590 0.00084 0.00000 0.00971 0.00966 -3.09624 D10 -0.07512 0.00007 0.00000 0.00172 0.00174 -0.07338 D11 1.18471 -0.00019 0.00000 -0.00461 -0.00473 1.17998 D12 -2.98022 -0.00431 0.00000 -0.05140 -0.05019 -3.03041 D13 -0.90580 -0.00239 0.00000 -0.02904 -0.02889 -0.93469 D14 -0.92530 -0.00073 0.00000 -0.00882 -0.00911 -0.93442 D15 1.19295 -0.00485 0.00000 -0.05561 -0.05457 1.13838 D16 -3.01582 -0.00293 0.00000 -0.03325 -0.03326 -3.04908 D17 -2.93758 -0.00075 0.00000 -0.01050 -0.01089 -2.94847 D18 -0.81933 -0.00487 0.00000 -0.05729 -0.05635 -0.87568 D19 1.25509 -0.00295 0.00000 -0.03493 -0.03504 1.22005 D20 -0.26368 0.00081 0.00000 0.00250 0.00255 -0.26113 D21 1.85189 0.00094 0.00000 0.00458 0.00445 1.85634 D22 -2.41092 0.00075 0.00000 0.00322 0.00314 -2.40777 D23 1.38448 0.00034 0.00000 -0.00021 0.00019 1.38467 D24 -2.78313 0.00047 0.00000 0.00186 0.00209 -2.78104 D25 -0.76275 0.00028 0.00000 0.00051 0.00079 -0.76197 D26 -3.08646 -0.00063 0.00000 -0.00657 -0.00643 -3.09289 D27 -0.97089 -0.00050 0.00000 -0.00450 -0.00453 -0.97542 D28 1.04949 -0.00069 0.00000 -0.00585 -0.00584 1.04365 D29 -0.18999 0.00039 0.00000 0.00686 0.00688 -0.18311 D30 2.19073 -0.00658 0.00000 -0.07725 -0.07839 2.11234 D31 -1.75522 -0.00211 0.00000 -0.02730 -0.02791 -1.78313 D32 -2.43587 0.00733 0.00000 0.08766 0.08875 -2.34712 D33 -0.05515 0.00035 0.00000 0.00355 0.00348 -0.05167 D34 2.28209 0.00483 0.00000 0.05351 0.05395 2.33604 D35 1.42850 0.00295 0.00000 0.03919 0.03987 1.46837 D36 -2.47396 -0.00403 0.00000 -0.04492 -0.04540 -2.51936 D37 -0.13673 0.00045 0.00000 0.00503 0.00508 -0.13165 D38 -2.26064 0.00450 0.00000 0.05678 0.05552 -2.20513 D39 0.80550 0.00434 0.00000 0.05555 0.05442 0.85992 D40 -0.15228 0.00023 0.00000 0.00848 0.00871 -0.14357 D41 2.91386 0.00007 0.00000 0.00725 0.00762 2.92148 D42 2.28541 0.00451 0.00000 0.05543 0.05583 2.34123 D43 -0.93164 0.00435 0.00000 0.05420 0.05473 -0.87691 D44 1.23198 -0.00017 0.00000 -0.00233 -0.00215 1.22983 D45 -0.57295 0.00093 0.00000 0.00453 0.00453 -0.56842 D46 3.02222 -0.00112 0.00000 -0.01051 -0.01042 3.01180 D47 -1.79715 0.00060 0.00000 0.00575 0.00587 -1.79128 D48 2.68111 0.00170 0.00000 0.01261 0.01254 2.69365 D49 -0.00691 -0.00035 0.00000 -0.00243 -0.00241 -0.00931 D50 -0.86377 -0.00063 0.00000 -0.00765 -0.00751 -0.87129 D51 1.19676 -0.00001 0.00000 -0.00276 -0.00246 1.19430 D52 -3.02874 -0.00027 0.00000 -0.00340 -0.00303 -3.03177 D53 -3.07617 0.00392 0.00000 0.04949 0.04827 -3.02789 D54 -1.01563 0.00454 0.00000 0.05439 0.05333 -0.96231 D55 1.04205 0.00428 0.00000 0.05375 0.05276 1.09481 D56 1.19313 0.00183 0.00000 0.01948 0.01942 1.21255 D57 -3.02952 0.00245 0.00000 0.02438 0.02447 -3.00505 D58 -0.97184 0.00219 0.00000 0.02374 0.02391 -0.94793 D59 0.24385 -0.00081 0.00000 -0.01421 -0.01425 0.22960 D60 -2.77114 -0.00095 0.00000 -0.01823 -0.01866 -2.78979 D61 2.46485 -0.00516 0.00000 -0.06924 -0.06757 2.39728 D62 -0.55013 -0.00530 0.00000 -0.07326 -0.07197 -0.62211 D63 -2.12295 -0.00532 0.00000 -0.06241 -0.06260 -2.18555 D64 1.14524 -0.00546 0.00000 -0.06643 -0.06700 1.07824 D65 0.80147 -0.00121 0.00000 -0.01113 -0.01115 0.79032 D66 2.97861 -0.00120 0.00000 -0.01232 -0.01217 2.96644 D67 -1.27686 -0.00135 0.00000 -0.01306 -0.01291 -1.28977 D68 -0.92753 -0.00046 0.00000 -0.00576 -0.00624 -0.93377 D69 1.24961 -0.00045 0.00000 -0.00695 -0.00727 1.24234 D70 -3.00586 -0.00061 0.00000 -0.00769 -0.00800 -3.01386 D71 -2.75896 0.00059 0.00000 0.00143 0.00127 -2.75769 D72 -0.58182 0.00060 0.00000 0.00024 0.00025 -0.58158 D73 1.44589 0.00045 0.00000 -0.00050 -0.00049 1.44540 D74 -0.37317 0.00047 0.00000 0.00819 0.00821 -0.36497 D75 -2.56073 0.00058 0.00000 0.01031 0.01024 -2.55049 D76 1.67827 0.00072 0.00000 0.01086 0.01078 1.68904 D77 -2.48641 0.00047 0.00000 0.00676 0.00688 -2.47953 D78 1.60922 0.00058 0.00000 0.00889 0.00891 1.61813 D79 -0.43497 0.00071 0.00000 0.00943 0.00945 -0.42552 D80 1.76094 0.00063 0.00000 0.00788 0.00795 1.76889 D81 -0.42662 0.00074 0.00000 0.01001 0.00998 -0.41664 D82 -2.47081 0.00088 0.00000 0.01055 0.01052 -2.46029 D83 0.30602 -0.00078 0.00000 -0.01773 -0.01797 0.28805 D84 -2.77717 -0.00063 0.00000 -0.01660 -0.01693 -2.79410 D85 -0.33965 0.00100 0.00000 0.01985 0.01997 -0.31969 D86 2.70486 0.00107 0.00000 0.02253 0.02293 2.72780 Item Value Threshold Converged? Maximum Force 0.007328 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.195990 0.001800 NO RMS Displacement 0.040435 0.001200 NO Predicted change in Energy=-7.020295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605896 -0.784653 1.678732 2 6 0 1.405012 -1.368483 0.438092 3 6 0 -0.704677 -0.670776 0.401925 4 6 0 1.559486 0.618575 1.784611 5 6 0 -0.651808 0.728481 0.299885 6 6 0 1.432032 1.366035 0.621085 7 6 0 1.796304 -0.658980 -0.815068 8 6 0 2.066592 0.820253 -0.613322 9 6 0 -1.522525 -1.167131 -0.736661 10 8 0 -2.095052 -0.043546 -1.378957 11 6 0 -1.377910 1.100158 -0.946548 12 8 0 -1.409576 2.063911 -1.690594 13 8 0 -1.741055 -2.250595 -1.249042 14 1 0 1.663306 -1.399829 2.588377 15 1 0 1.254414 -2.451458 0.309310 16 1 0 1.510915 1.091711 2.775270 17 1 0 2.721544 -1.145731 -1.229660 18 1 0 0.986303 -0.803460 -1.581490 19 1 0 1.754327 1.399084 -1.520603 20 1 0 3.177052 0.972707 -0.490062 21 1 0 1.269453 2.453675 0.626892 22 1 0 -0.795249 -1.165560 1.377075 23 1 0 -0.824655 1.355881 1.186830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385785 0.000000 3 C 2.642338 2.222361 0.000000 4 C 1.407982 2.405281 2.949692 0.000000 5 C 3.047625 2.940555 1.403968 2.665767 0.000000 6 C 2.402979 2.740768 2.960094 1.388789 2.202733 7 C 2.504215 1.492285 2.781388 2.906298 3.026784 8 C 2.835750 2.516689 3.306633 2.459251 2.869158 9 C 3.970823 3.160864 1.487153 4.363984 2.329361 10 O 4.857542 4.160237 2.344803 4.878752 2.344673 11 C 4.398603 3.969391 2.325474 4.039734 1.489619 12 O 5.344132 4.922859 3.514830 4.793890 2.513880 13 O 4.682193 3.677266 2.509104 5.322478 3.529948 14 H 1.099632 2.165969 3.304457 2.175035 3.889300 15 H 2.185657 1.100954 2.649046 3.419750 3.707531 16 H 2.175352 3.395021 3.694317 1.098918 3.307089 17 H 3.135889 2.136416 3.824480 3.680896 4.151107 18 H 3.318629 2.138523 2.609781 3.698833 2.927426 19 H 3.876401 3.408509 3.745282 3.401705 3.090853 20 H 3.203204 3.079410 4.308654 2.813551 3.917120 21 H 3.421452 3.829219 3.702701 2.189070 2.602782 22 H 2.449813 2.400836 1.097238 2.982281 2.183645 23 H 3.275886 3.599191 2.176651 2.566143 1.100081 6 7 8 9 10 6 C 0.000000 7 C 2.509167 0.000000 8 C 1.491411 1.517197 0.000000 9 C 4.121870 3.358421 4.104469 0.000000 10 O 4.292716 3.979872 4.318752 1.415193 0.000000 11 C 3.228612 3.631458 3.471883 2.281570 1.417508 12 O 3.729025 4.296318 3.845899 3.370812 2.237939 13 O 5.161964 3.903138 4.932790 1.218271 2.239030 14 H 3.402019 3.485683 3.916922 4.610808 5.630675 15 H 3.834320 2.184227 3.494993 3.233411 4.457265 16 H 2.173014 4.004610 3.444565 5.161181 5.616887 17 H 3.375955 1.124670 2.161927 4.272661 4.943349 18 H 3.123575 1.124445 2.177341 2.672118 3.180132 19 H 2.166055 2.176045 1.120586 4.235302 4.113267 20 H 2.105814 2.162059 1.127634 5.169695 5.442241 21 H 1.099739 3.470655 2.200371 4.771232 4.645368 22 H 3.455615 3.431948 4.011890 2.235356 3.247171 23 H 2.326543 3.864801 3.447717 3.248450 3.186780 11 12 13 14 15 11 C 0.000000 12 O 1.217960 0.000000 13 O 3.383921 4.349690 0.000000 14 H 5.290995 6.304736 5.199930 0.000000 15 H 4.595681 5.611152 3.382551 2.543081 0.000000 16 H 4.711403 5.423872 6.159660 2.503183 4.324442 17 H 4.682915 5.251706 4.597379 3.970119 2.495160 18 H 3.101034 3.738175 3.105352 4.266355 2.522481 19 H 3.198406 3.237465 5.060791 4.972516 4.292455 20 H 4.579552 4.865096 5.929039 4.170988 4.007548 21 H 3.363964 3.563685 5.891727 4.341894 4.915427 22 H 3.297301 4.496385 2.994720 2.750750 2.644764 23 H 2.218736 3.020432 4.447464 3.968403 4.425878 16 17 18 19 20 16 H 0.000000 17 H 4.744601 0.000000 18 H 4.779984 1.803329 0.000000 19 H 4.313729 2.737927 2.333402 0.000000 20 H 3.667775 2.289601 3.024130 1.807749 0.000000 21 H 2.555148 4.302451 3.945384 2.441106 2.660787 22 H 3.516904 4.377591 3.472485 4.634035 4.882373 23 H 2.836867 4.967194 3.950433 3.739413 4.355737 21 22 23 21 H 0.000000 22 H 4.233749 0.000000 23 H 2.429809 2.528778 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237918 -1.003889 -0.703060 2 6 0 -1.409254 -1.402453 0.333696 3 6 0 0.390402 -0.747692 -0.793875 4 6 0 -2.331974 0.367306 -1.008659 5 6 0 0.314990 0.652095 -0.871576 6 6 0 -1.682288 1.275334 -0.182748 7 6 0 -1.160451 -0.508798 1.502624 8 6 0 -1.580409 0.929531 1.264438 9 6 0 1.695683 -1.086631 -0.166988 10 8 0 2.446893 0.108062 -0.061324 11 6 0 1.544896 1.189207 -0.225197 12 8 0 1.889241 2.251213 0.261627 13 8 0 2.203671 -2.086849 0.308086 14 1 0 -2.707590 -1.745067 -1.365823 15 1 0 -1.152106 -2.457359 0.515765 16 1 0 -2.813601 0.688413 -1.942761 17 1 0 -1.723657 -0.911337 2.388989 18 1 0 -0.068703 -0.554402 1.767925 19 1 0 -0.889737 1.629522 1.801744 20 1 0 -2.609922 1.083486 1.697981 21 1 0 -1.607657 2.346940 -0.418369 22 1 0 0.008754 -1.382300 -1.603535 23 1 0 -0.016281 1.138637 -1.800938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599987 0.7560492 0.5998403 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.9108997951 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.282857458644E-01 A.U. after 15 cycles Convg = 0.6658D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=5.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.15D-02 Max=4.64D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.17D-02 Max=1.64D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.54D-03 Max=5.32D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.06D-04 Max=7.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.14D-04 Max=1.29D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.06D-05 Max=2.70D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.16D-06 Max=8.27D-05 LinEq1: Iter= 8 NonCon= 58 RMS=1.05D-06 Max=1.80D-05 LinEq1: Iter= 9 NonCon= 13 RMS=2.05D-07 Max=2.12D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.73D-08 Max=3.46D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=4.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 103.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000724663 0.002011099 -0.000684205 2 6 0.003995387 0.002669119 -0.007022634 3 6 -0.011738446 -0.000373111 0.014949428 4 6 0.001216993 -0.001650292 -0.000869485 5 6 -0.016698330 0.003756807 0.016232952 6 6 0.006674066 -0.003043780 -0.005294383 7 6 -0.002200772 -0.001375530 -0.000852903 8 6 -0.001598807 0.000866507 -0.000941153 9 6 0.010135977 0.004213320 -0.008012754 10 8 0.006759738 -0.001054896 -0.005835846 11 6 0.011578585 -0.007260674 -0.007834255 12 8 -0.005345132 0.003345491 0.003842805 13 8 -0.004206338 -0.001229099 0.003238787 14 1 -0.001794476 -0.000012453 0.000273479 15 1 -0.001421896 -0.000390170 0.003793107 16 1 -0.001051668 -0.000044503 0.000120586 17 1 0.000082443 -0.000472370 0.000537201 18 1 0.000665525 0.000055727 -0.000919702 19 1 -0.001328030 -0.000108754 0.000238214 20 1 0.000138783 0.000774007 -0.001444602 21 1 -0.001848582 -0.000169471 0.002527733 22 1 0.002234867 -0.005690197 -0.002968803 23 1 0.005025449 0.005183225 -0.003073571 ------------------------------------------------------------------- Cartesian Forces: Max 0.016698330 RMS 0.005159239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006743814 RMS 0.001749389 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07139 0.00161 0.00311 0.00626 0.00707 Eigenvalues --- 0.01110 0.01136 0.01222 0.01351 0.01763 Eigenvalues --- 0.01863 0.02348 0.02535 0.02778 0.03156 Eigenvalues --- 0.03286 0.03460 0.03640 0.03688 0.03772 Eigenvalues --- 0.04070 0.04238 0.04703 0.04894 0.05295 Eigenvalues --- 0.05622 0.06790 0.07216 0.07725 0.07956 Eigenvalues --- 0.09241 0.09837 0.11074 0.11177 0.11647 Eigenvalues --- 0.13264 0.15052 0.16210 0.17426 0.24808 Eigenvalues --- 0.30751 0.31576 0.31692 0.32205 0.33029 Eigenvalues --- 0.33210 0.35292 0.35477 0.35625 0.35912 Eigenvalues --- 0.36429 0.37239 0.37701 0.39184 0.40221 Eigenvalues --- 0.40715 0.42920 0.49321 0.54560 0.61155 Eigenvalues --- 0.67328 1.18152 1.191481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 D35 R7 1 0.58177 0.55520 0.15906 -0.13712 -0.13450 D34 R2 A23 R10 A12 1 0.13313 0.12957 -0.12903 -0.12571 -0.12373 RFO step: Lambda0=1.206766318D-05 Lambda=-1.77276828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.04020004 RMS(Int)= 0.00106494 Iteration 2 RMS(Cart)= 0.00123478 RMS(Int)= 0.00042334 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00042334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61875 0.00050 0.00000 0.00049 0.00018 2.61893 R2 2.66070 0.00020 0.00000 -0.00159 -0.00224 2.65846 R3 2.07800 0.00014 0.00000 0.00015 0.00015 2.07815 R4 4.19965 -0.00056 0.00000 -0.00980 -0.00967 4.18999 R5 2.82001 -0.00001 0.00000 -0.00064 -0.00059 2.81942 R6 2.08050 0.00013 0.00000 0.00055 0.00055 2.08105 R7 2.65312 -0.00011 0.00000 0.00025 0.00187 2.65499 R8 2.81031 -0.00018 0.00000 -0.00030 -0.00003 2.81028 R9 2.07348 -0.00026 0.00000 -0.00259 -0.00259 2.07089 R10 2.62443 0.00038 0.00000 -0.00006 -0.00038 2.62405 R11 2.07665 0.00014 0.00000 0.00015 0.00015 2.07680 R12 4.16256 -0.00021 0.00000 -0.00869 -0.00847 4.15409 R13 2.81497 -0.00030 0.00000 -0.00087 -0.00052 2.81445 R14 2.07885 -0.00031 0.00000 -0.00318 -0.00318 2.07567 R15 2.81836 0.00007 0.00000 -0.00055 -0.00053 2.81783 R16 2.07821 0.00012 0.00000 0.00050 0.00050 2.07870 R17 2.86709 0.00013 0.00000 0.00072 0.00080 2.86789 R18 2.12532 0.00007 0.00000 -0.00007 -0.00007 2.12525 R19 2.12489 0.00014 0.00000 0.00093 0.00093 2.12583 R20 2.11760 0.00012 0.00000 0.00071 0.00071 2.11832 R21 2.13092 0.00008 0.00000 -0.00021 -0.00021 2.13071 R22 2.67433 0.00020 0.00000 -0.00171 -0.00260 2.67173 R23 2.30220 0.00049 0.00000 0.00076 0.00076 2.30295 R24 2.67870 0.00010 0.00000 -0.00225 -0.00305 2.67565 R25 2.30161 0.00044 0.00000 0.00079 0.00079 2.30240 A1 2.07421 -0.00007 0.00000 -0.00015 -0.00008 2.07414 A2 2.10884 -0.00003 0.00000 -0.00080 -0.00084 2.10800 A3 2.09101 0.00005 0.00000 0.00044 0.00040 2.09141 A4 1.59071 -0.00006 0.00000 -0.00066 -0.00038 1.59033 A5 2.11004 0.00054 0.00000 0.00388 0.00400 2.11404 A6 2.14001 -0.00048 0.00000 -0.00559 -0.00587 2.13413 A7 1.65689 -0.00052 0.00000 -0.00087 -0.00093 1.65596 A8 1.74880 -0.00054 0.00000 -0.00467 -0.00485 1.74395 A9 1.98813 0.00029 0.00000 0.00373 0.00385 1.99198 A10 1.85285 -0.00018 0.00000 -0.00160 -0.00174 1.85111 A11 2.01500 -0.00525 0.00000 -0.06635 -0.06756 1.94744 A12 1.49304 0.00175 0.00000 0.02420 0.02455 1.51760 A13 1.87309 -0.00002 0.00000 -0.00049 -0.00104 1.87205 A14 2.11428 0.00132 0.00000 0.01653 0.01605 2.13034 A15 2.07662 0.00131 0.00000 0.01506 0.01500 2.09161 A16 2.06737 -0.00019 0.00000 -0.00115 -0.00111 2.06626 A17 2.09248 0.00009 0.00000 0.00069 0.00067 2.09315 A18 2.11704 0.00003 0.00000 -0.00039 -0.00043 2.11662 A19 1.88967 0.00033 0.00000 0.00273 0.00226 1.89192 A20 1.86621 0.00016 0.00000 0.00019 -0.00065 1.86556 A21 2.09890 0.00158 0.00000 0.01876 0.01824 2.11713 A22 2.10706 -0.00540 0.00000 -0.06885 -0.06991 2.03715 A23 1.43639 0.00141 0.00000 0.02341 0.02380 1.46019 A24 2.04400 0.00138 0.00000 0.01799 0.01809 2.06209 A25 1.62403 -0.00025 0.00000 -0.00193 -0.00154 1.62250 A26 2.04589 0.00073 0.00000 0.00583 0.00586 2.05175 A27 2.14294 -0.00028 0.00000 -0.00381 -0.00407 2.13887 A28 1.74762 -0.00077 0.00000 -0.00404 -0.00408 1.74353 A29 1.71850 -0.00045 0.00000 -0.00417 -0.00444 1.71407 A30 2.01440 0.00016 0.00000 0.00221 0.00234 2.01674 A31 1.98078 -0.00001 0.00000 -0.00030 -0.00057 1.98021 A32 1.89601 -0.00004 0.00000 0.00060 0.00068 1.89669 A33 1.89907 0.00012 0.00000 0.00060 0.00068 1.89974 A34 1.90120 0.00014 0.00000 0.00190 0.00188 1.90308 A35 1.92222 -0.00006 0.00000 -0.00122 -0.00103 1.92119 A36 1.86058 -0.00016 0.00000 -0.00166 -0.00170 1.85889 A37 1.97257 0.00003 0.00000 0.00022 0.00015 1.97272 A38 1.94178 -0.00013 0.00000 -0.00211 -0.00209 1.93969 A39 1.85360 0.00014 0.00000 0.00171 0.00173 1.85533 A40 1.92444 0.00004 0.00000 -0.00022 -0.00008 1.92435 A41 1.89841 0.00002 0.00000 0.00071 0.00061 1.89902 A42 1.86825 -0.00010 0.00000 -0.00019 -0.00020 1.86805 A43 1.88071 0.00016 0.00000 0.00362 0.00429 1.88500 A44 2.37097 -0.00030 0.00000 -0.00317 -0.00352 2.36745 A45 2.02934 0.00013 0.00000 -0.00046 -0.00078 2.02855 A46 1.87283 -0.00009 0.00000 0.00132 0.00098 1.87382 A47 1.87605 0.00018 0.00000 0.00429 0.00504 1.88110 A48 2.37643 -0.00032 0.00000 -0.00409 -0.00449 2.37195 A49 2.02521 0.00017 0.00000 0.00038 0.00003 2.02524 D1 -1.15647 -0.00040 0.00000 -0.00556 -0.00565 -1.16211 D2 0.52671 -0.00100 0.00000 -0.00664 -0.00662 0.52009 D3 -2.95215 0.00036 0.00000 0.00141 0.00137 -2.95078 D4 1.84014 -0.00085 0.00000 -0.00961 -0.00967 1.83047 D5 -2.75987 -0.00145 0.00000 -0.01069 -0.01064 -2.77051 D6 0.04445 -0.00009 0.00000 -0.00264 -0.00265 0.04180 D7 -0.09812 0.00032 0.00000 0.00657 0.00656 -0.09156 D8 2.92474 -0.00037 0.00000 -0.00145 -0.00140 2.92334 D9 -3.09624 0.00077 0.00000 0.01068 0.01065 -3.08559 D10 -0.07338 0.00009 0.00000 0.00267 0.00268 -0.07069 D11 1.17998 -0.00019 0.00000 -0.00497 -0.00507 1.17491 D12 -3.03041 -0.00345 0.00000 -0.04597 -0.04488 -3.07529 D13 -0.93469 -0.00207 0.00000 -0.02916 -0.02903 -0.96372 D14 -0.93442 -0.00069 0.00000 -0.00873 -0.00898 -0.94339 D15 1.13838 -0.00395 0.00000 -0.04973 -0.04879 1.08959 D16 -3.04908 -0.00257 0.00000 -0.03292 -0.03294 -3.08203 D17 -2.94847 -0.00077 0.00000 -0.01152 -0.01186 -2.96033 D18 -0.87568 -0.00403 0.00000 -0.05252 -0.05167 -0.92734 D19 1.22005 -0.00265 0.00000 -0.03571 -0.03582 1.18422 D20 -0.26113 0.00054 0.00000 -0.00226 -0.00222 -0.26335 D21 1.85634 0.00068 0.00000 0.00039 0.00028 1.85662 D22 -2.40777 0.00054 0.00000 -0.00093 -0.00100 -2.40878 D23 1.38467 0.00023 0.00000 -0.00306 -0.00272 1.38196 D24 -2.78104 0.00037 0.00000 -0.00041 -0.00021 -2.78125 D25 -0.76197 0.00022 0.00000 -0.00173 -0.00149 -0.76346 D26 -3.09289 -0.00056 0.00000 -0.00794 -0.00781 -3.10070 D27 -0.97542 -0.00042 0.00000 -0.00529 -0.00531 -0.98072 D28 1.04365 -0.00057 0.00000 -0.00660 -0.00659 1.03706 D29 -0.18311 0.00039 0.00000 0.00720 0.00722 -0.17589 D30 2.11234 -0.00609 0.00000 -0.07777 -0.07868 2.03367 D31 -1.78313 -0.00205 0.00000 -0.02923 -0.02974 -1.81287 D32 -2.34712 0.00674 0.00000 0.08719 0.08807 -2.25905 D33 -0.05167 0.00026 0.00000 0.00223 0.00218 -0.04949 D34 2.33604 0.00430 0.00000 0.05076 0.05112 2.38716 D35 1.46837 0.00286 0.00000 0.04125 0.04181 1.51018 D36 -2.51936 -0.00363 0.00000 -0.04371 -0.04408 -2.56345 D37 -0.13165 0.00041 0.00000 0.00482 0.00485 -0.12679 D38 -2.20513 0.00382 0.00000 0.05576 0.05462 -2.15050 D39 0.85992 0.00370 0.00000 0.05552 0.05451 0.91443 D40 -0.14357 0.00039 0.00000 0.01306 0.01327 -0.13030 D41 2.92148 0.00027 0.00000 0.01282 0.01316 2.93463 D42 2.34123 0.00420 0.00000 0.05868 0.05898 2.40021 D43 -0.87691 0.00408 0.00000 0.05844 0.05887 -0.81804 D44 1.22983 -0.00020 0.00000 -0.00304 -0.00288 1.22695 D45 -0.56842 0.00068 0.00000 0.00160 0.00160 -0.56682 D46 3.01180 -0.00096 0.00000 -0.01009 -0.01001 3.00179 D47 -1.79128 0.00049 0.00000 0.00502 0.00512 -1.78617 D48 2.69365 0.00138 0.00000 0.00966 0.00960 2.70325 D49 -0.00931 -0.00027 0.00000 -0.00203 -0.00201 -0.01132 D50 -0.87129 -0.00058 0.00000 -0.00777 -0.00764 -0.87893 D51 1.19430 0.00000 0.00000 -0.00286 -0.00261 1.19169 D52 -3.03177 -0.00016 0.00000 -0.00278 -0.00244 -3.03421 D53 -3.02789 0.00317 0.00000 0.04385 0.04274 -2.98516 D54 -0.96231 0.00374 0.00000 0.04875 0.04777 -0.91454 D55 1.09481 0.00358 0.00000 0.04884 0.04794 1.14275 D56 1.21255 0.00153 0.00000 0.01917 0.01913 1.23168 D57 -3.00505 0.00210 0.00000 0.02407 0.02416 -2.98088 D58 -0.94793 0.00194 0.00000 0.02416 0.02433 -0.92360 D59 0.22960 -0.00081 0.00000 -0.01656 -0.01664 0.21296 D60 -2.78979 -0.00106 0.00000 -0.02312 -0.02354 -2.81333 D61 2.39728 -0.00438 0.00000 -0.06571 -0.06418 2.33310 D62 -0.62211 -0.00463 0.00000 -0.07227 -0.07108 -0.69319 D63 -2.18555 -0.00483 0.00000 -0.06403 -0.06418 -2.24973 D64 1.07824 -0.00508 0.00000 -0.07059 -0.07108 1.00716 D65 0.79032 -0.00099 0.00000 -0.01026 -0.01028 0.78005 D66 2.96644 -0.00101 0.00000 -0.01204 -0.01191 2.95453 D67 -1.28977 -0.00112 0.00000 -0.01237 -0.01223 -1.30199 D68 -0.93377 -0.00047 0.00000 -0.00733 -0.00776 -0.94154 D69 1.24234 -0.00049 0.00000 -0.00911 -0.00940 1.23295 D70 -3.01386 -0.00060 0.00000 -0.00943 -0.00971 -3.02358 D71 -2.75769 0.00041 0.00000 -0.00104 -0.00119 -2.75888 D72 -0.58158 0.00039 0.00000 -0.00283 -0.00282 -0.58440 D73 1.44540 0.00028 0.00000 -0.00315 -0.00314 1.44227 D74 -0.36497 0.00050 0.00000 0.01089 0.01091 -0.35406 D75 -2.55049 0.00061 0.00000 0.01369 0.01362 -2.53687 D76 1.68904 0.00069 0.00000 0.01362 0.01355 1.70259 D77 -2.47953 0.00046 0.00000 0.00897 0.00907 -2.47046 D78 1.61813 0.00057 0.00000 0.01177 0.01178 1.62992 D79 -0.42552 0.00066 0.00000 0.01170 0.01171 -0.41381 D80 1.76889 0.00060 0.00000 0.01056 0.01062 1.77950 D81 -0.41664 0.00072 0.00000 0.01335 0.01333 -0.40331 D82 -2.46029 0.00080 0.00000 0.01328 0.01325 -2.44703 D83 0.28805 -0.00095 0.00000 -0.02369 -0.02393 0.26412 D84 -2.79410 -0.00083 0.00000 -0.02332 -0.02365 -2.81775 D85 -0.31969 0.00111 0.00000 0.02494 0.02509 -0.29460 D86 2.72780 0.00126 0.00000 0.02956 0.02998 2.75778 Item Value Threshold Converged? Maximum Force 0.006744 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.217228 0.001800 NO RMS Displacement 0.040917 0.001200 NO Predicted change in Energy=-6.127753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607110 -0.782274 1.678924 2 6 0 1.385442 -1.366722 0.442013 3 6 0 -0.719642 -0.670447 0.441753 4 6 0 1.569191 0.620126 1.783377 5 6 0 -0.665770 0.730143 0.345044 6 6 0 1.420669 1.364949 0.620898 7 6 0 1.752351 -0.662015 -0.820824 8 6 0 2.022093 0.819157 -0.629652 9 6 0 -1.459788 -1.166818 -0.748782 10 8 0 -1.980100 -0.047308 -1.437876 11 6 0 -1.313420 1.100066 -0.944085 12 8 0 -1.314182 2.074982 -1.674826 13 8 0 -1.647498 -2.253498 -1.267482 14 1 0 1.670710 -1.397027 2.588538 15 1 0 1.226982 -2.450031 0.323376 16 1 0 1.535904 1.095494 2.773684 17 1 0 2.669794 -1.149376 -1.251616 18 1 0 0.928659 -0.810660 -1.572439 19 1 0 1.679092 1.395241 -1.528005 20 1 0 3.134917 0.977460 -0.540945 21 1 0 1.253896 2.452180 0.631896 22 1 0 -0.828025 -1.183325 1.404110 23 1 0 -0.848254 1.369971 1.218997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385880 0.000000 3 C 2.637588 2.217245 0.000000 4 C 1.406796 2.404285 2.950303 0.000000 5 C 3.038524 2.934913 1.404958 2.660067 0.000000 6 C 2.400988 2.737748 2.959030 1.388588 2.198250 7 C 2.506850 1.491975 2.775774 2.908487 3.024014 8 C 2.840126 2.516318 3.299082 2.463218 2.860519 9 C 3.930330 3.090840 1.487137 4.333557 2.329244 10 O 4.808606 4.074519 2.347352 4.839359 2.347487 11 C 4.353490 3.910264 2.325475 3.997354 1.489345 12 O 5.286351 4.859455 3.517211 4.731767 2.511754 13 O 4.630149 3.592697 2.507679 5.283232 3.530742 14 H 1.099711 2.165610 3.293993 2.174281 3.875210 15 H 2.182526 1.101247 2.640128 3.416808 3.700876 16 H 2.174761 3.394383 3.693770 1.098996 3.298354 17 H 3.138809 2.136627 3.819050 3.681527 4.148241 18 H 3.321515 2.139129 2.606440 3.703907 2.931385 19 H 3.877003 3.405237 3.728397 3.402665 3.073931 20 H 3.218490 3.085783 4.305685 2.825183 3.910418 21 H 3.417999 3.825881 3.698893 2.186719 2.594767 22 H 2.483193 2.420476 1.095866 3.023727 2.193013 23 H 3.297348 3.616986 2.187225 2.593228 1.098396 6 7 8 9 10 6 C 0.000000 7 C 2.509414 0.000000 8 C 1.491133 1.517623 0.000000 9 C 4.072210 3.252361 4.010211 0.000000 10 O 4.218796 3.832728 4.173911 1.413816 0.000000 11 C 3.161420 3.538231 3.362057 2.279984 1.415894 12 O 3.640591 4.198107 3.714865 3.374615 2.236897 13 O 5.106152 3.780383 4.828451 1.218671 2.237618 14 H 3.400388 3.488646 3.923224 4.581564 5.600193 15 H 3.831463 2.186826 3.496864 3.164631 4.377266 16 H 2.172642 4.007016 3.448977 5.147815 5.604062 17 H 3.374678 1.124635 2.163672 4.160119 4.782338 18 H 3.128270 1.124940 2.177326 2.551458 3.010264 19 H 2.164598 2.176644 1.120964 4.126004 3.934305 20 H 2.106816 2.162799 1.127522 5.074686 5.293206 21 H 1.100002 3.472328 2.201907 4.729429 4.581498 22 H 3.487656 3.446801 4.033522 2.243734 3.270274 23 H 2.346435 3.879818 3.458294 3.268245 3.216944 11 12 13 14 15 11 C 0.000000 12 O 1.218378 0.000000 13 O 3.385644 4.360364 0.000000 14 H 5.255467 6.256253 5.158773 0.000000 15 H 4.545689 5.561121 3.291213 2.537060 0.000000 16 H 4.684066 5.373233 6.138470 2.503021 4.320902 17 H 4.584818 5.142729 4.456270 3.975711 2.500801 18 H 3.012079 3.656193 2.968395 4.267107 2.524015 19 H 3.063205 3.072995 4.944429 4.974209 4.291636 20 H 4.468250 4.720670 5.817082 4.192345 4.016835 21 H 3.301975 3.472502 5.845437 4.338038 4.911983 22 H 3.311118 4.509187 2.992359 2.773484 2.644917 23 H 2.228935 3.014688 4.466643 3.984608 4.438598 16 17 18 19 20 16 H 0.000000 17 H 4.746386 0.000000 18 H 4.784449 1.802556 0.000000 19 H 4.314497 2.744624 2.330477 0.000000 20 H 3.682056 2.290158 3.021412 1.807831 0.000000 21 H 2.550957 4.303903 3.951075 2.441943 2.662441 22 H 3.557655 4.391898 3.476301 4.640253 4.914992 23 H 2.859475 4.982740 3.962914 3.732846 4.372312 21 22 23 21 H 0.000000 22 H 4.260001 0.000000 23 H 2.436165 2.560077 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.237330 -1.004662 -0.659191 2 6 0 -1.365125 -1.406049 0.340216 3 6 0 0.380385 -0.751644 -0.860253 4 6 0 -2.348174 0.366712 -0.952657 5 6 0 0.296846 0.648769 -0.936220 6 6 0 -1.660904 1.270550 -0.153337 7 6 0 -1.060944 -0.518843 1.500530 8 6 0 -1.483619 0.922829 1.285807 9 6 0 1.663476 -1.081136 -0.184467 10 8 0 2.395540 0.118240 -0.028081 11 6 0 1.498250 1.192082 -0.243699 12 8 0 1.819608 2.262986 0.240390 13 8 0 2.162850 -2.083489 0.296232 14 1 0 -2.728367 -1.744354 -1.308114 15 1 0 -1.100067 -2.462924 0.499916 16 1 0 -2.867812 0.691995 -1.864775 17 1 0 -1.584705 -0.923136 2.409939 18 1 0 0.041666 -0.569735 1.717673 19 1 0 -0.758547 1.618068 1.783276 20 1 0 -2.485879 1.084655 1.776308 21 1 0 -1.593469 2.341688 -0.394420 22 1 0 0.001520 -1.401063 -1.657523 23 1 0 -0.045494 1.151262 -1.850977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546096 0.7815306 0.6160470 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.8297690447 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.343821630613E-01 A.U. after 15 cycles Convg = 0.4990D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=5.01D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=4.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.13D-02 Max=1.55D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.45D-03 Max=5.27D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.86D-04 Max=6.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.09D-04 Max=1.25D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.99D-05 Max=2.64D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.06D-06 Max=7.83D-05 LinEq1: Iter= 8 NonCon= 55 RMS=9.92D-07 Max=1.70D-05 LinEq1: Iter= 9 NonCon= 11 RMS=1.93D-07 Max=1.97D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.43D-08 Max=3.41D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000776057 0.001374461 -0.000494941 2 6 0.002761665 0.002153562 -0.006073406 3 6 -0.010370962 0.000682717 0.011736093 4 6 0.001046916 -0.001156608 -0.000630580 5 6 -0.014580094 0.002273207 0.013046557 6 6 0.005153001 -0.002537542 -0.004719775 7 6 -0.001556073 -0.001246362 -0.000614943 8 6 -0.001158246 0.000802598 -0.000694650 9 6 0.008793654 0.003121740 -0.005801901 10 8 0.006580667 -0.000900682 -0.005080271 11 6 0.010308206 -0.005599521 -0.005806383 12 8 -0.005140517 0.002915693 0.003166151 13 8 -0.004096485 -0.001130455 0.002709279 14 1 -0.001486988 -0.000011336 0.000237322 15 1 -0.001099847 -0.000311537 0.003264419 16 1 -0.000783679 -0.000021861 0.000110082 17 1 0.000163007 -0.000338069 0.000618913 18 1 0.000798021 -0.000000705 -0.000968452 19 1 -0.001366650 -0.000147078 0.000283622 20 1 0.000054465 0.000729688 -0.001358279 21 1 -0.001315994 -0.000124560 0.002254471 22 1 0.002051867 -0.004812071 -0.002613227 23 1 0.004468010 0.004284722 -0.002570101 ------------------------------------------------------------------- Cartesian Forces: Max 0.014580094 RMS 0.004324056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005827294 RMS 0.001495388 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06838 0.00160 0.00302 0.00665 0.00732 Eigenvalues --- 0.01105 0.01166 0.01210 0.01621 0.01782 Eigenvalues --- 0.01849 0.02342 0.02542 0.02935 0.03138 Eigenvalues --- 0.03272 0.03467 0.03634 0.03680 0.03762 Eigenvalues --- 0.04048 0.04283 0.04707 0.04917 0.05335 Eigenvalues --- 0.06040 0.06631 0.07144 0.07729 0.08024 Eigenvalues --- 0.09215 0.09947 0.11072 0.11177 0.11654 Eigenvalues --- 0.13307 0.14891 0.16312 0.17391 0.24880 Eigenvalues --- 0.30747 0.31558 0.31679 0.32170 0.33252 Eigenvalues --- 0.33383 0.35298 0.35480 0.35644 0.36194 Eigenvalues --- 0.36453 0.37472 0.37909 0.39209 0.40223 Eigenvalues --- 0.40714 0.43039 0.49472 0.54646 0.61245 Eigenvalues --- 0.67405 1.18081 1.190651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D31 D34 R7 1 0.58271 0.55433 0.15030 0.13705 -0.13681 R2 D35 R10 R1 A23 1 0.12904 -0.12762 -0.12518 -0.12117 -0.12014 RFO step: Lambda0=2.899670633D-05 Lambda=-1.40017882D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.03776410 RMS(Int)= 0.00096987 Iteration 2 RMS(Cart)= 0.00108428 RMS(Int)= 0.00033071 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00033071 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61893 0.00040 0.00000 0.00169 0.00145 2.62038 R2 2.65846 0.00022 0.00000 -0.00274 -0.00324 2.65522 R3 2.07815 0.00012 0.00000 0.00012 0.00012 2.07828 R4 4.18999 -0.00016 0.00000 -0.01075 -0.01067 4.17931 R5 2.81942 0.00011 0.00000 -0.00050 -0.00046 2.81897 R6 2.08105 0.00011 0.00000 0.00054 0.00054 2.08159 R7 2.65499 -0.00025 0.00000 0.00115 0.00239 2.65738 R8 2.81028 -0.00011 0.00000 -0.00023 -0.00003 2.81025 R9 2.07089 -0.00025 0.00000 -0.00228 -0.00228 2.06860 R10 2.62405 0.00031 0.00000 0.00130 0.00106 2.62511 R11 2.07680 0.00011 0.00000 0.00012 0.00012 2.07692 R12 4.15409 -0.00003 0.00000 -0.01394 -0.01376 4.14033 R13 2.81445 -0.00023 0.00000 -0.00060 -0.00032 2.81413 R14 2.07567 -0.00029 0.00000 -0.00279 -0.00279 2.07288 R15 2.81783 0.00008 0.00000 -0.00052 -0.00049 2.81734 R16 2.07870 0.00010 0.00000 0.00058 0.00058 2.07929 R17 2.86789 0.00015 0.00000 0.00096 0.00103 2.86893 R18 2.12525 0.00004 0.00000 -0.00006 -0.00006 2.12519 R19 2.12583 0.00006 0.00000 0.00058 0.00058 2.12641 R20 2.11832 0.00012 0.00000 0.00089 0.00089 2.11920 R21 2.13071 0.00005 0.00000 -0.00033 -0.00033 2.13038 R22 2.67173 0.00025 0.00000 -0.00168 -0.00239 2.66934 R23 2.30295 0.00049 0.00000 0.00083 0.00083 2.30379 R24 2.67565 0.00018 0.00000 -0.00251 -0.00313 2.67252 R25 2.30240 0.00044 0.00000 0.00088 0.00088 2.30328 A1 2.07414 -0.00008 0.00000 -0.00058 -0.00052 2.07362 A2 2.10800 -0.00003 0.00000 -0.00099 -0.00103 2.10697 A3 2.09141 0.00005 0.00000 0.00100 0.00097 2.09238 A4 1.59033 -0.00004 0.00000 -0.00081 -0.00060 1.58973 A5 2.11404 0.00044 0.00000 0.00246 0.00254 2.11658 A6 2.13413 -0.00050 0.00000 -0.00662 -0.00683 2.12730 A7 1.65596 -0.00032 0.00000 0.00431 0.00425 1.66021 A8 1.74395 -0.00042 0.00000 -0.00465 -0.00480 1.73915 A9 1.99198 0.00031 0.00000 0.00456 0.00468 1.99666 A10 1.85111 -0.00016 0.00000 -0.00214 -0.00222 1.84888 A11 1.94744 -0.00465 0.00000 -0.06292 -0.06384 1.88360 A12 1.51760 0.00157 0.00000 0.02403 0.02420 1.54180 A13 1.87205 0.00006 0.00000 -0.00017 -0.00062 1.87143 A14 2.13034 0.00106 0.00000 0.01587 0.01550 2.14584 A15 2.09161 0.00092 0.00000 0.01014 0.01006 2.10168 A16 2.06626 -0.00019 0.00000 -0.00161 -0.00158 2.06468 A17 2.09315 0.00009 0.00000 0.00133 0.00130 2.09445 A18 2.11662 0.00002 0.00000 -0.00066 -0.00069 2.11592 A19 1.89192 0.00027 0.00000 0.00298 0.00258 1.89450 A20 1.86556 0.00015 0.00000 -0.00011 -0.00080 1.86476 A21 2.11713 0.00125 0.00000 0.01785 0.01741 2.13454 A22 2.03715 -0.00486 0.00000 -0.06835 -0.06914 1.96801 A23 1.46019 0.00129 0.00000 0.02320 0.02341 1.48361 A24 2.06209 0.00107 0.00000 0.01437 0.01438 2.07648 A25 1.62250 -0.00017 0.00000 -0.00078 -0.00047 1.62203 A26 2.05175 0.00060 0.00000 0.00480 0.00482 2.05657 A27 2.13887 -0.00033 0.00000 -0.00494 -0.00513 2.13374 A28 1.74353 -0.00053 0.00000 -0.00072 -0.00076 1.74277 A29 1.71407 -0.00038 0.00000 -0.00420 -0.00442 1.70965 A30 2.01674 0.00017 0.00000 0.00245 0.00257 2.01931 A31 1.98021 -0.00005 0.00000 -0.00026 -0.00048 1.97973 A32 1.89669 -0.00001 0.00000 0.00041 0.00047 1.89716 A33 1.89974 0.00018 0.00000 0.00215 0.00222 1.90196 A34 1.90308 0.00016 0.00000 0.00239 0.00237 1.90545 A35 1.92119 -0.00012 0.00000 -0.00232 -0.00218 1.91902 A36 1.85889 -0.00017 0.00000 -0.00249 -0.00252 1.85636 A37 1.97272 0.00003 0.00000 0.00011 0.00003 1.97275 A38 1.93969 -0.00010 0.00000 -0.00234 -0.00233 1.93737 A39 1.85533 0.00008 0.00000 0.00158 0.00160 1.85693 A40 1.92435 0.00000 0.00000 -0.00043 -0.00030 1.92405 A41 1.89902 0.00004 0.00000 0.00103 0.00094 1.89996 A42 1.86805 -0.00006 0.00000 0.00023 0.00022 1.86827 A43 1.88500 0.00010 0.00000 0.00389 0.00431 1.88931 A44 2.36745 -0.00027 0.00000 -0.00312 -0.00334 2.36412 A45 2.02855 0.00016 0.00000 -0.00064 -0.00084 2.02772 A46 1.87382 -0.00009 0.00000 0.00225 0.00188 1.87569 A47 1.88110 0.00015 0.00000 0.00475 0.00527 1.88637 A48 2.37195 -0.00032 0.00000 -0.00430 -0.00459 2.36736 A49 2.02524 0.00019 0.00000 0.00043 0.00019 2.02543 D1 -1.16211 -0.00033 0.00000 -0.00599 -0.00605 -1.16817 D2 0.52009 -0.00070 0.00000 -0.00122 -0.00121 0.51888 D3 -2.95078 0.00027 0.00000 0.00114 0.00112 -2.94966 D4 1.83047 -0.00071 0.00000 -0.01028 -0.01031 1.82016 D5 -2.77051 -0.00108 0.00000 -0.00550 -0.00547 -2.77598 D6 0.04180 -0.00010 0.00000 -0.00314 -0.00314 0.03866 D7 -0.09156 0.00032 0.00000 0.00814 0.00814 -0.08342 D8 2.92334 -0.00028 0.00000 -0.00023 -0.00019 2.92314 D9 -3.08559 0.00070 0.00000 0.01256 0.01254 -3.07305 D10 -0.07069 0.00011 0.00000 0.00419 0.00420 -0.06649 D11 1.17491 -0.00016 0.00000 -0.00457 -0.00465 1.17026 D12 -3.07529 -0.00260 0.00000 -0.03867 -0.03780 -3.11309 D13 -0.96372 -0.00174 0.00000 -0.02833 -0.02826 -0.99198 D14 -0.94339 -0.00058 0.00000 -0.00728 -0.00747 -0.95086 D15 1.08959 -0.00301 0.00000 -0.04138 -0.04062 1.04897 D16 -3.08203 -0.00215 0.00000 -0.03104 -0.03107 -3.11310 D17 -2.96033 -0.00074 0.00000 -0.01217 -0.01242 -2.97275 D18 -0.92734 -0.00318 0.00000 -0.04626 -0.04557 -0.97291 D19 1.18422 -0.00232 0.00000 -0.03593 -0.03602 1.14820 D20 -0.26335 0.00024 0.00000 -0.01092 -0.01089 -0.27424 D21 1.85662 0.00040 0.00000 -0.00775 -0.00784 1.84878 D22 -2.40878 0.00029 0.00000 -0.00933 -0.00939 -2.41816 D23 1.38196 0.00005 0.00000 -0.00891 -0.00865 1.37331 D24 -2.78125 0.00021 0.00000 -0.00574 -0.00560 -2.78685 D25 -0.76346 0.00010 0.00000 -0.00732 -0.00714 -0.77061 D26 -3.10070 -0.00052 0.00000 -0.01113 -0.01103 -3.11173 D27 -0.98072 -0.00035 0.00000 -0.00797 -0.00798 -0.98871 D28 1.03706 -0.00046 0.00000 -0.00955 -0.00953 1.02754 D29 -0.17589 0.00036 0.00000 0.00720 0.00722 -0.16867 D30 2.03367 -0.00532 0.00000 -0.07475 -0.07542 1.95825 D31 -1.81287 -0.00186 0.00000 -0.02985 -0.03022 -1.84309 D32 -2.25905 0.00583 0.00000 0.08155 0.08221 -2.17685 D33 -0.04949 0.00015 0.00000 -0.00041 -0.00043 -0.04992 D34 2.38716 0.00361 0.00000 0.04449 0.04477 2.43193 D35 1.51018 0.00258 0.00000 0.04119 0.04159 1.55178 D36 -2.56345 -0.00310 0.00000 -0.04076 -0.04104 -2.60449 D37 -0.12679 0.00036 0.00000 0.00414 0.00416 -0.12264 D38 -2.15050 0.00320 0.00000 0.05651 0.05563 -2.09488 D39 0.91443 0.00312 0.00000 0.05883 0.05806 0.97249 D40 -0.13030 0.00055 0.00000 0.02012 0.02029 -0.11001 D41 2.93463 0.00047 0.00000 0.02245 0.02272 2.95736 D42 2.40021 0.00378 0.00000 0.06197 0.06213 2.46234 D43 -0.81804 0.00370 0.00000 0.06430 0.06457 -0.75348 D44 1.22695 -0.00017 0.00000 -0.00357 -0.00344 1.22351 D45 -0.56682 0.00043 0.00000 -0.00314 -0.00314 -0.56996 D46 3.00179 -0.00080 0.00000 -0.01004 -0.00997 2.99182 D47 -1.78617 0.00042 0.00000 0.00477 0.00485 -1.78132 D48 2.70325 0.00102 0.00000 0.00520 0.00515 2.70840 D49 -0.01132 -0.00021 0.00000 -0.00170 -0.00168 -0.01300 D50 -0.87893 -0.00052 0.00000 -0.00795 -0.00785 -0.88678 D51 1.19169 -0.00002 0.00000 -0.00331 -0.00313 1.18857 D52 -3.03421 -0.00008 0.00000 -0.00208 -0.00183 -3.03603 D53 -2.98516 0.00240 0.00000 0.03670 0.03582 -2.94933 D54 -0.91454 0.00290 0.00000 0.04134 0.04055 -0.87399 D55 1.14275 0.00283 0.00000 0.04257 0.04185 1.18460 D56 1.23168 0.00124 0.00000 0.01857 0.01856 1.25024 D57 -2.98088 0.00174 0.00000 0.02320 0.02328 -2.95760 D58 -0.92360 0.00168 0.00000 0.02444 0.02458 -0.89902 D59 0.21296 -0.00079 0.00000 -0.01918 -0.01928 0.19369 D60 -2.81333 -0.00114 0.00000 -0.02981 -0.03017 -2.84350 D61 2.33310 -0.00354 0.00000 -0.06078 -0.05952 2.27359 D62 -0.69319 -0.00389 0.00000 -0.07141 -0.07041 -0.76360 D63 -2.24973 -0.00423 0.00000 -0.06432 -0.06440 -2.31413 D64 1.00716 -0.00458 0.00000 -0.07495 -0.07530 0.93186 D65 0.78005 -0.00077 0.00000 -0.00930 -0.00932 0.77073 D66 2.95453 -0.00082 0.00000 -0.01162 -0.01151 2.94301 D67 -1.30199 -0.00090 0.00000 -0.01165 -0.01154 -1.31353 D68 -0.94154 -0.00043 0.00000 -0.00922 -0.00958 -0.95112 D69 1.23295 -0.00048 0.00000 -0.01154 -0.01178 1.22117 D70 -3.02358 -0.00055 0.00000 -0.01157 -0.01180 -3.03538 D71 -2.75888 0.00024 0.00000 -0.00475 -0.00487 -2.76375 D72 -0.58440 0.00019 0.00000 -0.00706 -0.00707 -0.59146 D73 1.44227 0.00012 0.00000 -0.00710 -0.00709 1.43518 D74 -0.35406 0.00054 0.00000 0.01611 0.01611 -0.33795 D75 -2.53687 0.00064 0.00000 0.01945 0.01939 -2.51748 D76 1.70259 0.00068 0.00000 0.01881 0.01875 1.72134 D77 -2.47046 0.00047 0.00000 0.01405 0.01412 -2.45633 D78 1.62992 0.00057 0.00000 0.01739 0.01741 1.64732 D79 -0.41381 0.00061 0.00000 0.01675 0.01676 -0.39705 D80 1.77950 0.00065 0.00000 0.01699 0.01703 1.79653 D81 -0.40331 0.00075 0.00000 0.02033 0.02031 -0.38300 D82 -2.44703 0.00079 0.00000 0.01969 0.01967 -2.42737 D83 0.26412 -0.00109 0.00000 -0.03227 -0.03249 0.23163 D84 -2.81775 -0.00101 0.00000 -0.03391 -0.03421 -2.85196 D85 -0.29460 0.00118 0.00000 0.03185 0.03202 -0.26258 D86 2.75778 0.00142 0.00000 0.03965 0.04005 2.79783 Item Value Threshold Converged? Maximum Force 0.005827 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.227233 0.001800 NO RMS Displacement 0.038312 0.001200 NO Predicted change in Energy=-5.042100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606166 -0.780276 1.677093 2 6 0 1.364812 -1.365009 0.443145 3 6 0 -0.734629 -0.670518 0.477638 4 6 0 1.576705 0.620732 1.779854 5 6 0 -0.678949 0.731643 0.386474 6 6 0 1.406333 1.362808 0.617948 7 6 0 1.715580 -0.665742 -0.826994 8 6 0 1.979503 0.818322 -0.646058 9 6 0 -1.400862 -1.165934 -0.756147 10 8 0 -1.859853 -0.049494 -1.489765 11 6 0 -1.248868 1.100844 -0.938866 12 8 0 -1.226436 2.088692 -1.652468 13 8 0 -1.568956 -2.256346 -1.274775 14 1 0 1.674668 -1.395091 2.586388 15 1 0 1.199006 -2.448628 0.335216 16 1 0 1.558856 1.098963 2.769251 17 1 0 2.629317 -1.152557 -1.266113 18 1 0 0.885614 -0.820225 -1.570950 19 1 0 1.606234 1.390043 -1.535673 20 1 0 3.092818 0.986140 -0.588803 21 1 0 1.235486 2.449639 0.635075 22 1 0 -0.861038 -1.200858 1.426867 23 1 0 -0.871380 1.383122 1.247739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386647 0.000000 3 C 2.632500 2.211597 0.000000 4 C 1.405080 2.403093 2.950484 0.000000 5 C 3.028753 2.928502 1.406224 2.653636 0.000000 6 C 2.398860 2.733727 2.955980 1.389147 2.190971 7 C 2.509092 1.491733 2.775899 2.910319 3.026378 8 C 2.844631 2.516177 3.293304 2.467050 2.853245 9 C 3.887364 3.021073 1.487121 4.299928 2.329708 10 O 4.751454 3.983113 2.349995 4.790568 2.350528 11 C 4.305005 3.849897 2.325650 3.950419 1.489175 12 O 5.228822 4.799397 3.520293 4.668334 2.509703 13 O 4.579706 3.514645 2.506373 5.244380 3.532697 14 H 1.099777 2.165735 3.282765 2.173393 3.860329 15 H 2.179406 1.101531 2.630762 3.413298 3.693707 16 H 2.174071 3.394050 3.693592 1.099058 3.289425 17 H 3.138135 2.136744 3.819577 3.678378 4.150408 18 H 3.327246 2.140794 2.616163 3.712391 2.947484 19 H 3.877132 3.400636 3.712004 3.403738 3.057811 20 H 3.234910 3.094968 4.304784 2.835958 3.904122 21 H 3.414023 3.821662 3.693442 2.184457 2.584255 22 H 2.515273 2.439070 1.094658 3.063557 2.202302 23 H 3.317057 3.633201 2.197543 2.618684 1.096919 6 7 8 9 10 6 C 0.000000 7 C 2.509682 0.000000 8 C 1.490872 1.518170 0.000000 9 C 4.020325 3.157123 3.921258 0.000000 10 O 4.135822 3.688191 4.025618 1.412553 0.000000 11 C 3.089075 3.452723 3.253911 2.279204 1.414239 12 O 3.551502 4.113851 3.592318 3.380297 2.235963 13 O 5.053021 3.676780 4.737134 1.219111 2.236300 14 H 3.398936 3.490674 3.929482 4.547960 5.560440 15 H 3.827527 2.190038 3.499291 3.097692 4.294534 16 H 2.172782 4.008955 3.452540 5.130118 5.580837 17 H 3.372304 1.124602 2.165893 4.062338 4.628112 18 H 3.134973 1.125246 2.176432 2.451813 2.852754 19 H 2.163050 2.177254 1.121433 4.022848 3.753416 20 H 2.107690 2.163847 1.127347 4.985237 5.139380 21 H 1.100311 3.474728 2.203646 4.685957 4.510181 22 H 3.516775 3.464853 4.054970 2.249040 3.290899 23 H 2.363266 3.898041 3.468862 3.285361 3.243979 11 12 13 14 15 11 C 0.000000 12 O 1.218842 0.000000 13 O 3.389103 4.374852 0.000000 14 H 5.215762 6.206533 5.115803 0.000000 15 H 4.496012 5.515518 3.207906 2.530607 0.000000 16 H 4.651176 5.318741 6.115182 2.503429 4.317339 17 H 4.497247 5.051910 4.340959 3.976424 2.507956 18 H 2.940416 3.595719 2.859209 4.270426 2.526535 19 H 2.931112 2.919892 4.842113 4.975244 4.289693 20 H 4.357286 4.582899 5.719826 4.214647 4.029636 21 H 3.235514 3.379970 5.801614 4.333873 4.907573 22 H 3.323393 4.520726 2.985645 2.794999 2.644318 23 H 2.236833 3.005844 4.482792 3.999101 4.449889 16 17 18 19 20 16 H 0.000000 17 H 4.743352 0.000000 18 H 4.793107 1.801076 0.000000 19 H 4.315014 2.753939 2.325043 0.000000 20 H 3.693547 2.290766 3.016508 1.808213 0.000000 21 H 2.546292 4.305009 3.959920 2.443838 2.662591 22 H 3.598202 4.408748 3.490355 4.645089 4.947612 23 H 2.881282 5.000400 3.985821 3.726393 4.386952 21 22 23 21 H 0.000000 22 H 4.283512 0.000000 23 H 2.439610 2.590202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230949 -1.009350 -0.616374 2 6 0 -1.318607 -1.410166 0.347871 3 6 0 0.371761 -0.756158 -0.919444 4 6 0 -2.358984 0.360974 -0.899340 5 6 0 0.277668 0.644846 -0.995616 6 6 0 -1.636933 1.262925 -0.128070 7 6 0 -0.971006 -0.527783 1.499323 8 6 0 -1.392774 0.917137 1.301445 9 6 0 1.633440 -1.074293 -0.199386 10 8 0 2.338645 0.131377 0.011214 11 6 0 1.448637 1.196614 -0.259391 12 8 0 1.748942 2.278551 0.214744 13 8 0 2.131105 -2.079103 0.279068 14 1 0 -2.739403 -1.749772 -1.251007 15 1 0 -1.046291 -2.468389 0.487076 16 1 0 -2.914255 0.688828 -1.789348 17 1 0 -1.463695 -0.932844 2.425559 18 1 0 0.138206 -0.582624 1.680488 19 1 0 -0.636948 1.608004 1.758656 20 1 0 -2.367255 1.089525 1.841427 21 1 0 -1.578414 2.333157 -0.376793 22 1 0 -0.001084 -1.421462 -1.704704 23 1 0 -0.073909 1.160516 -1.897674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2486391 0.8078194 0.6323426 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.7565935120 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.393867513585E-01 A.U. after 15 cycles Convg = 0.3579D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=4.09D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.10D-02 Max=1.47D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.37D-03 Max=5.25D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.70D-04 Max=6.15D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.04D-04 Max=1.21D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.95D-05 Max=2.67D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.07D-06 Max=7.46D-05 LinEq1: Iter= 8 NonCon= 56 RMS=9.43D-07 Max=1.58D-05 LinEq1: Iter= 9 NonCon= 10 RMS=1.82D-07 Max=1.79D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.12D-08 Max=3.42D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000871715 0.000800754 -0.000326373 2 6 0.001564010 0.001714733 -0.005009939 3 6 -0.008620717 0.001315901 0.008726004 4 6 0.000855512 -0.000743727 -0.000427391 5 6 -0.011991420 0.001097636 0.009894907 6 6 0.003675813 -0.002054030 -0.003911496 7 6 -0.000975824 -0.001048925 -0.000350538 8 6 -0.000749817 0.000696063 -0.000458182 9 6 0.007124783 0.002088463 -0.003863503 10 8 0.006127488 -0.000738317 -0.004249487 11 6 0.008620036 -0.003962842 -0.003979259 12 8 -0.004738611 0.002379372 0.002458766 13 8 -0.003900562 -0.000945349 0.002195513 14 1 -0.001179653 -0.000012908 0.000191836 15 1 -0.000868895 -0.000221670 0.002629441 16 1 -0.000519825 -0.000000444 0.000090550 17 1 0.000289374 -0.000187419 0.000752886 18 1 0.001047852 -0.000106462 -0.001080668 19 1 -0.001377060 -0.000169538 0.000335778 20 1 -0.000009919 0.000679897 -0.001303536 21 1 -0.000817571 -0.000076940 0.001887380 22 1 0.001814695 -0.003886157 -0.002171842 23 1 0.003758596 0.003381909 -0.002030846 ------------------------------------------------------------------- Cartesian Forces: Max 0.011991420 RMS 0.003459458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004577454 RMS 0.001201382 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06684 0.00164 0.00305 0.00711 0.00748 Eigenvalues --- 0.01102 0.01170 0.01209 0.01776 0.01832 Eigenvalues --- 0.02002 0.02349 0.02561 0.03068 0.03114 Eigenvalues --- 0.03299 0.03479 0.03634 0.03670 0.03757 Eigenvalues --- 0.04026 0.04321 0.04735 0.04932 0.05393 Eigenvalues --- 0.06390 0.06661 0.07229 0.07734 0.08183 Eigenvalues --- 0.09215 0.10226 0.11069 0.11175 0.11656 Eigenvalues --- 0.13349 0.14744 0.16426 0.17385 0.25040 Eigenvalues --- 0.30760 0.31540 0.31689 0.32148 0.33425 Eigenvalues --- 0.33587 0.35283 0.35473 0.35654 0.36340 Eigenvalues --- 0.36602 0.37698 0.38134 0.39249 0.40198 Eigenvalues --- 0.40698 0.43145 0.49629 0.54561 0.61272 Eigenvalues --- 0.67439 1.17984 1.189571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D34 R7 D31 1 0.58326 0.55298 0.14157 -0.13982 0.13835 R2 R10 D63 R1 D35 1 0.12925 -0.12602 -0.12277 -0.12222 -0.11511 RFO step: Lambda0=4.333764166D-05 Lambda=-1.01802996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03211735 RMS(Int)= 0.00078849 Iteration 2 RMS(Cart)= 0.00085096 RMS(Int)= 0.00020943 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00020943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62038 0.00031 0.00000 0.00274 0.00259 2.62297 R2 2.65522 0.00019 0.00000 -0.00357 -0.00387 2.65135 R3 2.07828 0.00009 0.00000 0.00008 0.00008 2.07836 R4 4.17931 0.00021 0.00000 -0.01085 -0.01082 4.16849 R5 2.81897 0.00022 0.00000 -0.00058 -0.00056 2.81841 R6 2.08159 0.00009 0.00000 0.00049 0.00049 2.08208 R7 2.65738 -0.00026 0.00000 0.00172 0.00250 2.65987 R8 2.81025 -0.00005 0.00000 -0.00034 -0.00024 2.81002 R9 2.06860 -0.00021 0.00000 -0.00181 -0.00181 2.06680 R10 2.62511 0.00023 0.00000 0.00245 0.00231 2.62742 R11 2.07692 0.00009 0.00000 0.00009 0.00009 2.07701 R12 4.14033 0.00012 0.00000 -0.01705 -0.01693 4.12341 R13 2.81413 -0.00012 0.00000 -0.00019 0.00000 2.81414 R14 2.07288 -0.00025 0.00000 -0.00225 -0.00225 2.07062 R15 2.81734 0.00010 0.00000 -0.00051 -0.00048 2.81686 R16 2.07929 0.00008 0.00000 0.00065 0.00065 2.07993 R17 2.86893 0.00015 0.00000 0.00122 0.00126 2.87019 R18 2.12519 0.00002 0.00000 0.00008 0.00008 2.12527 R19 2.12641 -0.00004 0.00000 0.00001 0.00001 2.12642 R20 2.11920 0.00011 0.00000 0.00093 0.00093 2.12014 R21 2.13038 0.00003 0.00000 -0.00038 -0.00038 2.12999 R22 2.66934 0.00031 0.00000 -0.00148 -0.00194 2.66740 R23 2.30379 0.00045 0.00000 0.00083 0.00083 2.30462 R24 2.67252 0.00024 0.00000 -0.00259 -0.00298 2.66955 R25 2.30328 0.00040 0.00000 0.00090 0.00090 2.30417 A1 2.07362 -0.00006 0.00000 -0.00110 -0.00108 2.07253 A2 2.10697 -0.00003 0.00000 -0.00103 -0.00104 2.10593 A3 2.09238 0.00005 0.00000 0.00149 0.00148 2.09386 A4 1.58973 -0.00010 0.00000 -0.00082 -0.00069 1.58903 A5 2.11658 0.00031 0.00000 0.00049 0.00050 2.11708 A6 2.12730 -0.00047 0.00000 -0.00716 -0.00728 2.12002 A7 1.66021 -0.00001 0.00000 0.01060 0.01054 1.67075 A8 1.73915 -0.00032 0.00000 -0.00499 -0.00511 1.73404 A9 1.99666 0.00030 0.00000 0.00523 0.00532 2.00198 A10 1.84888 -0.00016 0.00000 -0.00201 -0.00204 1.84685 A11 1.88360 -0.00371 0.00000 -0.05303 -0.05359 1.83002 A12 1.54180 0.00127 0.00000 0.02019 0.02020 1.56200 A13 1.87143 0.00011 0.00000 0.00016 -0.00016 1.87127 A14 2.14584 0.00084 0.00000 0.01474 0.01453 2.16037 A15 2.10168 0.00052 0.00000 0.00467 0.00459 2.10626 A16 2.06468 -0.00016 0.00000 -0.00190 -0.00190 2.06278 A17 2.09445 0.00009 0.00000 0.00181 0.00180 2.09625 A18 2.11592 0.00001 0.00000 -0.00092 -0.00094 2.11498 A19 1.89450 0.00022 0.00000 0.00253 0.00223 1.89673 A20 1.86476 0.00013 0.00000 -0.00026 -0.00078 1.86398 A21 2.13454 0.00097 0.00000 0.01648 0.01618 2.15072 A22 1.96801 -0.00397 0.00000 -0.06095 -0.06142 1.90659 A23 1.48361 0.00102 0.00000 0.02022 0.02027 1.50388 A24 2.07648 0.00072 0.00000 0.00955 0.00950 2.08598 A25 1.62203 -0.00016 0.00000 0.00044 0.00063 1.62266 A26 2.05657 0.00045 0.00000 0.00363 0.00362 2.06019 A27 2.13374 -0.00034 0.00000 -0.00579 -0.00590 2.12783 A28 1.74277 -0.00022 0.00000 0.00280 0.00276 1.74553 A29 1.70965 -0.00032 0.00000 -0.00413 -0.00428 1.70537 A30 2.01931 0.00017 0.00000 0.00251 0.00261 2.02192 A31 1.97973 -0.00009 0.00000 0.00004 -0.00017 1.97956 A32 1.89716 0.00000 0.00000 -0.00047 -0.00042 1.89674 A33 1.90196 0.00027 0.00000 0.00373 0.00381 1.90577 A34 1.90545 0.00019 0.00000 0.00233 0.00235 1.90780 A35 1.91902 -0.00019 0.00000 -0.00275 -0.00264 1.91638 A36 1.85636 -0.00019 0.00000 -0.00308 -0.00311 1.85325 A37 1.97275 0.00003 0.00000 0.00022 0.00013 1.97288 A38 1.93737 -0.00005 0.00000 -0.00235 -0.00234 1.93503 A39 1.85693 0.00002 0.00000 0.00142 0.00146 1.85839 A40 1.92405 -0.00004 0.00000 -0.00045 -0.00034 1.92371 A41 1.89996 0.00007 0.00000 0.00114 0.00108 1.90104 A42 1.86827 -0.00003 0.00000 0.00017 0.00016 1.86843 A43 1.88931 0.00006 0.00000 0.00393 0.00403 1.89334 A44 2.36412 -0.00021 0.00000 -0.00285 -0.00292 2.36119 A45 2.02772 0.00015 0.00000 -0.00066 -0.00071 2.02701 A46 1.87569 -0.00007 0.00000 0.00303 0.00259 1.87828 A47 1.88637 0.00012 0.00000 0.00493 0.00514 1.89151 A48 2.36736 -0.00025 0.00000 -0.00402 -0.00418 2.36318 A49 2.02543 0.00017 0.00000 0.00030 0.00017 2.02560 D1 -1.16817 -0.00032 0.00000 -0.00638 -0.00642 -1.17458 D2 0.51888 -0.00038 0.00000 0.00559 0.00558 0.52446 D3 -2.94966 0.00020 0.00000 0.00116 0.00115 -2.94851 D4 1.82016 -0.00062 0.00000 -0.01103 -0.01105 1.80910 D5 -2.77598 -0.00068 0.00000 0.00094 0.00094 -2.77504 D6 0.03866 -0.00010 0.00000 -0.00349 -0.00348 0.03518 D7 -0.08342 0.00031 0.00000 0.00988 0.00988 -0.07353 D8 2.92314 -0.00018 0.00000 0.00147 0.00148 2.92463 D9 -3.07305 0.00061 0.00000 0.01472 0.01471 -3.05834 D10 -0.06649 0.00013 0.00000 0.00630 0.00631 -0.06018 D11 1.17026 -0.00011 0.00000 -0.00451 -0.00454 1.16572 D12 -3.11309 -0.00178 0.00000 -0.02979 -0.02928 3.14082 D13 -0.99198 -0.00137 0.00000 -0.02624 -0.02621 -1.01819 D14 -0.95086 -0.00040 0.00000 -0.00572 -0.00580 -0.95666 D15 1.04897 -0.00207 0.00000 -0.03101 -0.03054 1.01844 D16 -3.11310 -0.00167 0.00000 -0.02745 -0.02747 -3.14057 D17 -2.97275 -0.00065 0.00000 -0.01266 -0.01278 -2.98553 D18 -0.97291 -0.00232 0.00000 -0.03795 -0.03752 -1.01043 D19 1.14820 -0.00192 0.00000 -0.03439 -0.03445 1.11374 D20 -0.27424 -0.00009 0.00000 -0.02237 -0.02236 -0.29660 D21 1.84878 0.00009 0.00000 -0.01971 -0.01978 1.82900 D22 -2.41816 0.00001 0.00000 -0.02161 -0.02165 -2.43981 D23 1.37331 -0.00018 0.00000 -0.01675 -0.01660 1.35671 D24 -2.78685 0.00000 0.00000 -0.01409 -0.01402 -2.80087 D25 -0.77061 -0.00008 0.00000 -0.01599 -0.01589 -0.78650 D26 -3.11173 -0.00049 0.00000 -0.01613 -0.01605 -3.12778 D27 -0.98871 -0.00031 0.00000 -0.01347 -0.01347 -1.00218 D28 1.02754 -0.00039 0.00000 -0.01537 -0.01534 1.01220 D29 -0.16867 0.00031 0.00000 0.00770 0.00771 -0.16096 D30 1.95825 -0.00424 0.00000 -0.06395 -0.06436 1.89389 D31 -1.84309 -0.00151 0.00000 -0.02591 -0.02612 -1.86921 D32 -2.17685 0.00458 0.00000 0.06922 0.06964 -2.10720 D33 -0.04992 0.00003 0.00000 -0.00243 -0.00243 -0.05235 D34 2.43193 0.00276 0.00000 0.03562 0.03580 2.46773 D35 1.55178 0.00211 0.00000 0.03728 0.03752 1.58929 D36 -2.60449 -0.00244 0.00000 -0.03437 -0.03455 -2.63904 D37 -0.12264 0.00030 0.00000 0.00368 0.00368 -0.11896 D38 -2.09488 0.00260 0.00000 0.05500 0.05448 -2.04040 D39 0.97249 0.00259 0.00000 0.06256 0.06211 1.03460 D40 -0.11001 0.00068 0.00000 0.02726 0.02737 -0.08264 D41 2.95736 0.00067 0.00000 0.03482 0.03499 2.99235 D42 2.46234 0.00320 0.00000 0.06234 0.06237 2.52471 D43 -0.75348 0.00319 0.00000 0.06990 0.07000 -0.68348 D44 1.22351 -0.00010 0.00000 -0.00404 -0.00396 1.21955 D45 -0.56996 0.00016 0.00000 -0.00810 -0.00810 -0.57807 D46 2.99182 -0.00065 0.00000 -0.00973 -0.00970 2.98212 D47 -1.78132 0.00039 0.00000 0.00427 0.00432 -1.77700 D48 2.70840 0.00065 0.00000 0.00020 0.00017 2.70857 D49 -0.01300 -0.00016 0.00000 -0.00143 -0.00142 -0.01443 D50 -0.88678 -0.00045 0.00000 -0.00847 -0.00842 -0.89520 D51 1.18857 -0.00006 0.00000 -0.00421 -0.00412 1.18445 D52 -3.03603 -0.00003 0.00000 -0.00201 -0.00187 -3.03791 D53 -2.94933 0.00165 0.00000 0.02709 0.02654 -2.92279 D54 -0.87399 0.00204 0.00000 0.03134 0.03084 -0.84315 D55 1.18460 0.00207 0.00000 0.03355 0.03309 1.21768 D56 1.25024 0.00096 0.00000 0.01620 0.01620 1.26644 D57 -2.95760 0.00135 0.00000 0.02045 0.02050 -2.93710 D58 -0.89902 0.00138 0.00000 0.02265 0.02275 -0.87627 D59 0.19369 -0.00073 0.00000 -0.02292 -0.02301 0.17068 D60 -2.84350 -0.00117 0.00000 -0.03871 -0.03896 -2.88247 D61 2.27359 -0.00268 0.00000 -0.05538 -0.05455 2.21904 D62 -0.76360 -0.00312 0.00000 -0.07117 -0.07050 -0.83410 D63 -2.31413 -0.00347 0.00000 -0.06273 -0.06274 -2.37687 D64 0.93186 -0.00392 0.00000 -0.07852 -0.07869 0.85317 D65 0.77073 -0.00056 0.00000 -0.00963 -0.00965 0.76107 D66 2.94301 -0.00062 0.00000 -0.01189 -0.01183 2.93118 D67 -1.31353 -0.00067 0.00000 -0.01208 -0.01201 -1.32554 D68 -0.95112 -0.00036 0.00000 -0.01263 -0.01288 -0.96400 D69 1.22117 -0.00043 0.00000 -0.01489 -0.01506 1.20611 D70 -3.03538 -0.00048 0.00000 -0.01509 -0.01524 -3.05062 D71 -2.76375 0.00007 0.00000 -0.01013 -0.01023 -2.77398 D72 -0.59146 0.00000 0.00000 -0.01239 -0.01240 -0.60387 D73 1.43518 -0.00004 0.00000 -0.01259 -0.01259 1.42259 D74 -0.33795 0.00058 0.00000 0.02381 0.02380 -0.31415 D75 -2.51748 0.00066 0.00000 0.02710 0.02705 -2.49043 D76 1.72134 0.00067 0.00000 0.02648 0.02642 1.74776 D77 -2.45633 0.00051 0.00000 0.02271 0.02276 -2.43357 D78 1.64732 0.00058 0.00000 0.02600 0.02602 1.67334 D79 -0.39705 0.00060 0.00000 0.02538 0.02538 -0.37166 D80 1.79653 0.00074 0.00000 0.02664 0.02666 1.82319 D81 -0.38300 0.00081 0.00000 0.02993 0.02991 -0.35309 D82 -2.42737 0.00083 0.00000 0.02931 0.02928 -2.39809 D83 0.23163 -0.00117 0.00000 -0.04164 -0.04181 0.18982 D84 -2.85196 -0.00115 0.00000 -0.04740 -0.04763 -2.89959 D85 -0.26258 0.00119 0.00000 0.03998 0.04012 -0.22246 D86 2.79783 0.00151 0.00000 0.05189 0.05221 2.85004 Item Value Threshold Converged? Maximum Force 0.004577 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.216845 0.001800 NO RMS Displacement 0.032425 0.001200 NO Predicted change in Energy=-3.818348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603284 -0.778875 1.673961 2 6 0 1.345027 -1.363593 0.441889 3 6 0 -0.748204 -0.670722 0.506514 4 6 0 1.582328 0.620394 1.774482 5 6 0 -0.690448 0.733063 0.421470 6 6 0 1.390946 1.359544 0.612516 7 6 0 1.691852 -0.670764 -0.832507 8 6 0 1.942743 0.817438 -0.661682 9 6 0 -1.352197 -1.163873 -0.759643 10 8 0 -1.745104 -0.049457 -1.531725 11 6 0 -1.192201 1.103313 -0.930864 12 8 0 -1.160976 2.105991 -1.623969 13 8 0 -1.517778 -2.257964 -1.272335 14 1 0 1.673823 -1.393994 2.582950 15 1 0 1.171989 -2.447346 0.344527 16 1 0 1.579129 1.102176 2.762364 17 1 0 2.608953 -1.154960 -1.267593 18 1 0 0.866303 -0.834881 -1.579320 19 1 0 1.540541 1.382241 -1.543698 20 1 0 3.054670 0.999558 -0.631647 21 1 0 1.216562 2.446039 0.636114 22 1 0 -0.890273 -1.217889 1.442788 23 1 0 -0.890841 1.394828 1.271485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388018 0.000000 3 C 2.627570 2.205869 0.000000 4 C 1.403032 2.401733 2.950610 0.000000 5 C 3.019255 2.922249 1.407545 2.647422 0.000000 6 C 2.396787 2.728864 2.951132 1.390372 2.182013 7 C 2.510361 1.491437 2.783316 2.911267 3.036205 8 C 2.849329 2.516352 3.289452 2.470550 2.848514 9 C 3.847794 2.959490 1.486996 4.268118 2.330516 10 O 4.692566 3.894998 2.352487 4.738302 2.353637 11 C 4.259399 3.795734 2.326024 3.905140 1.489177 12 O 5.180727 4.752455 3.524128 4.613262 2.508017 13 O 4.539757 3.454578 2.505171 5.213319 3.535491 14 H 1.099821 2.166373 3.271226 2.172498 3.845275 15 H 2.176512 1.101791 2.621025 3.409425 3.686407 16 H 2.173375 3.394028 3.694389 1.099107 3.281313 17 H 3.131382 2.136204 3.827851 3.668796 4.159762 18 H 3.336183 2.143361 2.642779 3.725387 2.980786 19 H 3.876556 3.394169 3.695454 3.404772 3.043128 20 H 3.253487 3.108029 4.306634 2.846229 3.899485 21 H 3.409803 3.816742 3.686639 2.182349 2.572362 22 H 2.542439 2.453486 1.093703 3.098880 2.211162 23 H 3.332811 3.646398 2.207267 2.639946 1.095726 6 7 8 9 10 6 C 0.000000 7 C 2.510137 0.000000 8 C 1.490617 1.518839 0.000000 9 C 3.971812 3.084591 3.846013 0.000000 10 O 4.051897 3.561965 3.886990 1.411527 0.000000 11 C 3.019988 3.387445 3.159439 2.279264 1.412662 12 O 3.474386 4.058991 3.495631 3.387571 2.235100 13 O 5.009961 3.607545 4.669711 1.219552 2.235277 14 H 3.397734 3.491236 3.935782 4.514718 5.516102 15 H 3.822587 2.193606 3.502189 3.039410 4.216589 16 H 2.173361 4.009878 3.455051 5.111965 5.551215 17 H 3.367653 1.124643 2.168253 3.993596 4.499968 18 H 3.145616 1.125253 2.175073 2.387855 2.727380 19 H 2.161516 2.177962 1.121927 3.932604 3.584043 20 H 2.108438 2.165085 1.127144 4.910937 4.994838 21 H 1.100654 3.478104 2.205437 4.645226 4.438299 22 H 3.540688 3.484779 4.073982 2.250999 3.308126 23 H 2.375298 3.919663 3.478464 3.299285 3.267065 11 12 13 14 15 11 C 0.000000 12 O 1.219317 0.000000 13 O 3.394229 4.392614 0.000000 14 H 5.176632 6.163128 5.078974 0.000000 15 H 4.452325 5.481841 3.144035 2.524267 0.000000 16 H 4.617381 5.268372 6.095915 2.504400 4.314025 17 H 4.434181 4.997316 4.271598 3.969671 2.516755 18 H 2.900781 3.572196 2.793429 4.276585 2.528769 19 H 2.814471 2.797937 4.762147 4.975386 4.285669 20 H 4.258663 4.469963 5.650594 4.239040 4.047042 21 H 3.171825 3.297923 5.765973 4.329563 4.902268 22 H 3.333671 4.530614 2.974460 2.811684 2.640202 23 H 2.241906 2.993724 4.495216 4.009360 4.458343 16 17 18 19 20 16 H 0.000000 17 H 4.732416 0.000000 18 H 4.807342 1.799015 0.000000 19 H 4.315333 2.766791 2.317649 0.000000 20 H 3.702305 2.290206 3.008688 1.808555 0.000000 21 H 2.541331 4.304655 3.974326 2.447081 2.660483 22 H 3.636197 4.426591 3.516446 4.646357 4.978246 23 H 2.899848 5.019651 4.023214 3.719816 4.398319 21 22 23 21 H 0.000000 22 H 4.302772 0.000000 23 H 2.439240 2.618327 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220807 -1.015432 -0.582022 2 6 0 -1.276094 -1.414250 0.353423 3 6 0 0.365947 -0.760316 -0.966399 4 6 0 -2.364166 0.353312 -0.854942 5 6 0 0.260759 0.641142 -1.044069 6 6 0 -1.612789 1.254077 -0.108491 7 6 0 -0.903298 -0.537086 1.500590 8 6 0 -1.317198 0.912039 1.311922 9 6 0 1.608561 -1.067129 -0.209475 10 8 0 2.280853 0.145034 0.057161 11 6 0 1.402443 1.201998 -0.269700 12 8 0 1.688500 2.296386 0.185514 13 8 0 2.113289 -2.075074 0.255931 14 1 0 -2.740407 -1.757395 -1.205811 15 1 0 -0.997760 -2.473442 0.474183 16 1 0 -2.948837 0.683712 -1.725017 17 1 0 -1.382214 -0.942100 2.434091 18 1 0 0.207993 -0.597569 1.666631 19 1 0 -0.534796 1.596810 1.733415 20 1 0 -2.266492 1.099253 1.890062 21 1 0 -1.563047 2.323278 -0.364954 22 1 0 0.001743 -1.441318 -1.740852 23 1 0 -0.097459 1.167870 -1.935614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2421771 0.8313771 0.6465397 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.4114043695 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.431775991626E-01 A.U. after 15 cycles Convg = 0.3429D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.90D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.08D-02 Max=1.39D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.30D-03 Max=5.23D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.55D-04 Max=5.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.01D-04 Max=1.15D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.92D-05 Max=2.76D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.12D-06 Max=7.05D-05 LinEq1: Iter= 8 NonCon= 55 RMS=8.96D-07 Max=1.42D-05 LinEq1: Iter= 9 NonCon= 10 RMS=1.71D-07 Max=1.57D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.86D-08 Max=3.36D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=5.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000950225 0.000347137 -0.000193789 2 6 0.000555792 0.001334718 -0.003826545 3 6 -0.006610548 0.001470985 0.006074122 4 6 0.000619267 -0.000438417 -0.000273871 5 6 -0.009141217 0.000379990 0.006971386 6 6 0.002420261 -0.001611679 -0.002917881 7 6 -0.000543121 -0.000806509 -0.000151939 8 6 -0.000433262 0.000547940 -0.000250107 9 6 0.005394775 0.001205428 -0.002395985 10 8 0.005334062 -0.000576185 -0.003364863 11 6 0.006623142 -0.002506965 -0.002512455 12 8 -0.004128332 0.001772088 0.001800907 13 8 -0.003507325 -0.000659500 0.001700841 14 1 -0.000880521 -0.000011659 0.000139951 15 1 -0.000723120 -0.000128245 0.001943025 16 1 -0.000285150 0.000013712 0.000063847 17 1 0.000426646 -0.000031188 0.000903255 18 1 0.001201535 -0.000262453 -0.001133310 19 1 -0.001303192 -0.000187086 0.000376667 20 1 -0.000057677 0.000621333 -0.001254670 21 1 -0.000389089 -0.000031677 0.001452121 22 1 0.001516690 -0.002937130 -0.001669825 23 1 0.002960158 0.002495360 -0.001480883 ------------------------------------------------------------------- Cartesian Forces: Max 0.009141217 RMS 0.002609651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003232689 RMS 0.000902787 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06673 0.00175 0.00328 0.00759 0.00764 Eigenvalues --- 0.01106 0.01170 0.01216 0.01788 0.01821 Eigenvalues --- 0.02219 0.02396 0.02621 0.03090 0.03179 Eigenvalues --- 0.03362 0.03494 0.03636 0.03662 0.03756 Eigenvalues --- 0.04002 0.04350 0.04802 0.04943 0.05527 Eigenvalues --- 0.06331 0.06861 0.07414 0.07743 0.08389 Eigenvalues --- 0.09227 0.10673 0.11064 0.11177 0.11657 Eigenvalues --- 0.13380 0.14630 0.16536 0.17388 0.25240 Eigenvalues --- 0.30782 0.31529 0.31698 0.32144 0.33525 Eigenvalues --- 0.33807 0.35260 0.35455 0.35663 0.36355 Eigenvalues --- 0.36825 0.37881 0.38361 0.39296 0.40158 Eigenvalues --- 0.40681 0.43226 0.49781 0.54319 0.61237 Eigenvalues --- 0.67444 1.17867 1.188301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D34 R7 R2 1 0.58332 0.55245 0.14475 -0.14286 0.12976 R10 D31 D63 R1 D45 1 -0.12776 0.12555 -0.12411 -0.12408 0.11701 RFO step: Lambda0=3.859813110D-05 Lambda=-6.98102282D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.02641579 RMS(Int)= 0.00059390 Iteration 2 RMS(Cart)= 0.00066788 RMS(Int)= 0.00011341 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00011341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62297 0.00021 0.00000 0.00299 0.00292 2.62590 R2 2.65135 0.00013 0.00000 -0.00351 -0.00364 2.64771 R3 2.07836 0.00007 0.00000 0.00002 0.00002 2.07839 R4 4.16849 0.00040 0.00000 -0.01019 -0.01020 4.15829 R5 2.81841 0.00024 0.00000 -0.00077 -0.00077 2.81764 R6 2.08208 0.00007 0.00000 0.00041 0.00041 2.08250 R7 2.65987 -0.00019 0.00000 0.00156 0.00194 2.66181 R8 2.81002 0.00000 0.00000 -0.00045 -0.00041 2.80960 R9 2.06680 -0.00016 0.00000 -0.00126 -0.00126 2.06554 R10 2.62742 0.00015 0.00000 0.00273 0.00268 2.63010 R11 2.07701 0.00006 0.00000 0.00008 0.00008 2.07709 R12 4.12341 0.00022 0.00000 -0.01571 -0.01565 4.10776 R13 2.81414 0.00000 0.00000 0.00012 0.00024 2.81438 R14 2.07062 -0.00018 0.00000 -0.00165 -0.00165 2.06897 R15 2.81686 0.00013 0.00000 -0.00045 -0.00043 2.81643 R16 2.07993 0.00006 0.00000 0.00065 0.00065 2.08059 R17 2.87019 0.00015 0.00000 0.00139 0.00141 2.87160 R18 2.12527 0.00001 0.00000 0.00028 0.00028 2.12555 R19 2.12642 -0.00009 0.00000 -0.00028 -0.00028 2.12614 R20 2.12014 0.00008 0.00000 0.00080 0.00080 2.12094 R21 2.12999 0.00001 0.00000 -0.00034 -0.00034 2.12965 R22 2.66740 0.00035 0.00000 -0.00111 -0.00136 2.66604 R23 2.30462 0.00035 0.00000 0.00069 0.00069 2.30531 R24 2.66955 0.00026 0.00000 -0.00231 -0.00251 2.66704 R25 2.30417 0.00033 0.00000 0.00080 0.00080 2.30497 A1 2.07253 -0.00005 0.00000 -0.00153 -0.00157 2.07096 A2 2.10593 -0.00003 0.00000 -0.00074 -0.00073 2.10520 A3 2.09386 0.00004 0.00000 0.00163 0.00165 2.09550 A4 1.58903 -0.00015 0.00000 0.00041 0.00049 1.58952 A5 2.11708 0.00018 0.00000 -0.00135 -0.00143 2.11565 A6 2.12002 -0.00039 0.00000 -0.00647 -0.00652 2.11350 A7 1.67075 0.00023 0.00000 0.01379 0.01375 1.68451 A8 1.73404 -0.00024 0.00000 -0.00521 -0.00529 1.72875 A9 2.00198 0.00027 0.00000 0.00497 0.00504 2.00702 A10 1.84685 -0.00013 0.00000 -0.00010 -0.00012 1.84672 A11 1.83002 -0.00263 0.00000 -0.03963 -0.03987 1.79015 A12 1.56200 0.00088 0.00000 0.01260 0.01254 1.57454 A13 1.87127 0.00011 0.00000 0.00024 0.00004 1.87132 A14 2.16037 0.00063 0.00000 0.01263 0.01256 2.17293 A15 2.10626 0.00022 0.00000 0.00105 0.00096 2.10723 A16 2.06278 -0.00012 0.00000 -0.00167 -0.00170 2.06108 A17 2.09625 0.00007 0.00000 0.00182 0.00182 2.09806 A18 2.11498 0.00000 0.00000 -0.00108 -0.00108 2.11390 A19 1.89673 0.00013 0.00000 0.00069 0.00050 1.89723 A20 1.86398 0.00011 0.00000 -0.00004 -0.00043 1.86356 A21 2.15072 0.00072 0.00000 0.01408 0.01396 2.16469 A22 1.90659 -0.00288 0.00000 -0.04782 -0.04804 1.85855 A23 1.50388 0.00072 0.00000 0.01565 0.01564 1.51951 A24 2.08598 0.00040 0.00000 0.00500 0.00495 2.09093 A25 1.62266 -0.00015 0.00000 0.00185 0.00195 1.62461 A26 2.06019 0.00029 0.00000 0.00302 0.00298 2.06317 A27 2.12783 -0.00029 0.00000 -0.00597 -0.00601 2.12183 A28 1.74553 0.00003 0.00000 0.00375 0.00372 1.74926 A29 1.70537 -0.00026 0.00000 -0.00353 -0.00362 1.70175 A30 2.02192 0.00015 0.00000 0.00207 0.00214 2.02406 A31 1.97956 -0.00009 0.00000 0.00047 0.00024 1.97980 A32 1.89674 -0.00001 0.00000 -0.00185 -0.00179 1.89494 A33 1.90577 0.00030 0.00000 0.00403 0.00411 1.90988 A34 1.90780 0.00017 0.00000 0.00139 0.00144 1.90924 A35 1.91638 -0.00019 0.00000 -0.00163 -0.00154 1.91483 A36 1.85325 -0.00018 0.00000 -0.00263 -0.00266 1.85059 A37 1.97288 0.00003 0.00000 0.00077 0.00062 1.97350 A38 1.93503 -0.00001 0.00000 -0.00215 -0.00212 1.93291 A39 1.85839 -0.00001 0.00000 0.00135 0.00141 1.85979 A40 1.92371 -0.00006 0.00000 -0.00029 -0.00019 1.92352 A41 1.90104 0.00007 0.00000 0.00087 0.00085 1.90188 A42 1.86843 -0.00002 0.00000 -0.00050 -0.00052 1.86791 A43 1.89334 0.00004 0.00000 0.00346 0.00331 1.89665 A44 2.36119 -0.00016 0.00000 -0.00237 -0.00233 2.35886 A45 2.02701 0.00012 0.00000 -0.00045 -0.00040 2.02661 A46 1.87828 -0.00007 0.00000 0.00307 0.00258 1.88086 A47 1.89151 0.00008 0.00000 0.00451 0.00445 1.89595 A48 2.36318 -0.00016 0.00000 -0.00331 -0.00336 2.35982 A49 2.02560 0.00011 0.00000 0.00008 0.00006 2.02565 D1 -1.17458 -0.00030 0.00000 -0.00557 -0.00559 -1.18018 D2 0.52446 -0.00011 0.00000 0.01075 0.01071 0.53517 D3 -2.94851 0.00014 0.00000 0.00127 0.00126 -2.94725 D4 1.80910 -0.00053 0.00000 -0.01006 -0.01007 1.79903 D5 -2.77504 -0.00033 0.00000 0.00626 0.00624 -2.76880 D6 0.03518 -0.00009 0.00000 -0.00323 -0.00321 0.03196 D7 -0.07353 0.00028 0.00000 0.01110 0.01110 -0.06243 D8 2.92463 -0.00009 0.00000 0.00370 0.00371 2.92834 D9 -3.05834 0.00051 0.00000 0.01578 0.01577 -3.04257 D10 -0.06018 0.00014 0.00000 0.00838 0.00838 -0.05180 D11 1.16572 -0.00006 0.00000 -0.00661 -0.00659 1.15912 D12 3.14082 -0.00111 0.00000 -0.02309 -0.02291 3.11791 D13 -1.01819 -0.00101 0.00000 -0.02422 -0.02421 -1.04240 D14 -0.95666 -0.00024 0.00000 -0.00645 -0.00642 -0.96309 D15 1.01844 -0.00129 0.00000 -0.02293 -0.02273 0.99570 D16 -3.14057 -0.00119 0.00000 -0.02406 -0.02404 3.11857 D17 -2.98553 -0.00053 0.00000 -0.01379 -0.01379 -2.99933 D18 -1.01043 -0.00157 0.00000 -0.03027 -0.03011 -1.04054 D19 1.11374 -0.00147 0.00000 -0.03140 -0.03141 1.08233 D20 -0.29660 -0.00034 0.00000 -0.03261 -0.03260 -0.32920 D21 1.82900 -0.00019 0.00000 -0.03185 -0.03189 1.79711 D22 -2.43981 -0.00025 0.00000 -0.03381 -0.03382 -2.47363 D23 1.35671 -0.00035 0.00000 -0.02380 -0.02374 1.33297 D24 -2.80087 -0.00019 0.00000 -0.02304 -0.02303 -2.82390 D25 -0.78650 -0.00026 0.00000 -0.02500 -0.02496 -0.81146 D26 -3.12778 -0.00045 0.00000 -0.02176 -0.02170 3.13370 D27 -1.00218 -0.00030 0.00000 -0.02100 -0.02099 -1.02317 D28 1.01220 -0.00036 0.00000 -0.02296 -0.02292 0.98928 D29 -0.16096 0.00025 0.00000 0.01020 0.01021 -0.15075 D30 1.89389 -0.00301 0.00000 -0.04571 -0.04592 1.84798 D31 -1.86921 -0.00107 0.00000 -0.01627 -0.01636 -1.88557 D32 -2.10720 0.00323 0.00000 0.05494 0.05516 -2.05204 D33 -0.05235 -0.00002 0.00000 -0.00097 -0.00096 -0.05331 D34 2.46773 0.00192 0.00000 0.02848 0.02859 2.49632 D35 1.58929 0.00154 0.00000 0.03131 0.03142 1.62071 D36 -2.63904 -0.00172 0.00000 -0.02460 -0.02471 -2.66375 D37 -0.11896 0.00022 0.00000 0.00484 0.00484 -0.11411 D38 -2.04040 0.00196 0.00000 0.04710 0.04688 -1.99352 D39 1.03460 0.00206 0.00000 0.06003 0.05983 1.09443 D40 -0.08264 0.00070 0.00000 0.02954 0.02959 -0.05305 D41 2.99235 0.00080 0.00000 0.04247 0.04255 3.03490 D42 2.52471 0.00249 0.00000 0.05673 0.05671 2.58142 D43 -0.68348 0.00259 0.00000 0.06966 0.06967 -0.61381 D44 1.21955 -0.00003 0.00000 -0.00437 -0.00432 1.21523 D45 -0.57807 -0.00003 0.00000 -0.01023 -0.01022 -0.58829 D46 2.98212 -0.00048 0.00000 -0.00842 -0.00840 2.97372 D47 -1.77700 0.00034 0.00000 0.00286 0.00289 -1.77411 D48 2.70857 0.00034 0.00000 -0.00300 -0.00301 2.70555 D49 -0.01443 -0.00011 0.00000 -0.00119 -0.00120 -0.01563 D50 -0.89520 -0.00037 0.00000 -0.01019 -0.01018 -0.90537 D51 1.18445 -0.00010 0.00000 -0.00608 -0.00606 1.17838 D52 -3.03791 0.00000 0.00000 -0.00394 -0.00389 -3.04180 D53 -2.92279 0.00100 0.00000 0.01569 0.01543 -2.90736 D54 -0.84315 0.00128 0.00000 0.01981 0.01954 -0.82361 D55 1.21768 0.00137 0.00000 0.02194 0.02171 1.23940 D56 1.26644 0.00068 0.00000 0.01058 0.01059 1.27704 D57 -2.93710 0.00095 0.00000 0.01470 0.01471 -2.92239 D58 -0.87627 0.00104 0.00000 0.01683 0.01688 -0.85939 D59 0.17068 -0.00065 0.00000 -0.02770 -0.02776 0.14292 D60 -2.88247 -0.00113 0.00000 -0.04731 -0.04744 -2.92991 D61 2.21904 -0.00194 0.00000 -0.05180 -0.05140 2.16764 D62 -0.83410 -0.00241 0.00000 -0.07141 -0.07108 -0.90519 D63 -2.37687 -0.00265 0.00000 -0.05978 -0.05975 -2.43663 D64 0.85317 -0.00312 0.00000 -0.07940 -0.07944 0.77373 D65 0.76107 -0.00038 0.00000 -0.01301 -0.01304 0.74803 D66 2.93118 -0.00045 0.00000 -0.01449 -0.01447 2.91671 D67 -1.32554 -0.00048 0.00000 -0.01542 -0.01538 -1.34092 D68 -0.96400 -0.00031 0.00000 -0.01807 -0.01822 -0.98222 D69 1.20611 -0.00037 0.00000 -0.01955 -0.01965 1.18646 D70 -3.05062 -0.00041 0.00000 -0.02048 -0.02056 -3.07118 D71 -2.77398 -0.00007 0.00000 -0.01666 -0.01673 -2.79071 D72 -0.60387 -0.00013 0.00000 -0.01814 -0.01815 -0.62202 D73 1.42259 -0.00017 0.00000 -0.01907 -0.01906 1.40353 D74 -0.31415 0.00060 0.00000 0.03240 0.03239 -0.28176 D75 -2.49043 0.00064 0.00000 0.03489 0.03486 -2.45557 D76 1.74776 0.00065 0.00000 0.03514 0.03510 1.78285 D77 -2.43357 0.00055 0.00000 0.03345 0.03348 -2.40008 D78 1.67334 0.00059 0.00000 0.03594 0.03596 1.70930 D79 -0.37166 0.00060 0.00000 0.03619 0.03619 -0.33547 D80 1.82319 0.00078 0.00000 0.03674 0.03674 1.85993 D81 -0.35309 0.00082 0.00000 0.03923 0.03921 -0.31387 D82 -2.39809 0.00083 0.00000 0.03949 0.03945 -2.35864 D83 0.18982 -0.00113 0.00000 -0.04688 -0.04698 0.14284 D84 -2.89959 -0.00120 0.00000 -0.05689 -0.05703 -2.95663 D85 -0.22246 0.00112 0.00000 0.04618 0.04627 -0.17619 D86 2.85004 0.00147 0.00000 0.06125 0.06145 2.91149 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.188759 0.001800 NO RMS Displacement 0.026514 0.001200 NO Predicted change in Energy=-2.699948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599734 -0.778063 1.671722 2 6 0 1.327981 -1.363302 0.441058 3 6 0 -0.758823 -0.670378 0.525815 4 6 0 1.587493 0.619648 1.768438 5 6 0 -0.700000 0.734848 0.448686 6 6 0 1.377401 1.355220 0.605737 7 6 0 1.681903 -0.678572 -0.835285 8 6 0 1.912478 0.814958 -0.676086 9 6 0 -1.314599 -1.159048 -0.763689 10 8 0 -1.645217 -0.045232 -1.563994 11 6 0 -1.150607 1.109393 -0.920510 12 8 0 -1.128876 2.128456 -1.590434 13 8 0 -1.491503 -2.255056 -1.269329 14 1 0 1.669423 -1.392691 2.581124 15 1 0 1.147404 -2.446893 0.353607 16 1 0 1.598249 1.105943 2.754099 17 1 0 2.609975 -1.157262 -1.253249 18 1 0 0.870808 -0.858591 -1.593956 19 1 0 1.481757 1.369280 -1.551801 20 1 0 3.021353 1.016001 -0.671372 21 1 0 1.201199 2.441638 0.634865 22 1 0 -0.912694 -1.233798 1.449727 23 1 0 -0.904708 1.403770 1.290907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389565 0.000000 3 C 2.624403 2.200473 0.000000 4 C 1.401107 2.400287 2.951860 0.000000 5 C 3.012224 2.918048 1.408570 2.643415 0.000000 6 C 2.395130 2.723954 2.944976 1.391790 2.173734 7 C 2.510326 1.491029 2.794603 2.910957 3.052835 8 C 2.854423 2.516836 3.284302 2.473755 2.845447 9 C 3.817029 2.911420 1.486777 4.242354 2.331186 10 O 4.640754 3.820661 2.354528 4.690158 2.356446 11 C 4.224515 3.756526 2.326571 3.868783 1.489304 12 O 5.151197 4.728159 3.528303 4.575717 2.506808 13 O 4.515200 3.416158 2.504110 5.193474 3.538019 14 H 1.099834 2.167332 3.262271 2.171791 3.832477 15 H 2.174172 1.102009 2.611391 3.405746 3.680410 16 H 2.172791 3.394168 3.698156 1.099147 3.276368 17 H 3.117666 2.134628 3.840694 3.651504 4.175237 18 H 3.347010 2.145932 2.680401 3.742262 3.029666 19 H 3.875062 3.385579 3.673812 3.405455 3.027295 20 H 3.275630 3.125074 4.308928 2.857573 3.896414 21 H 3.405932 3.811982 3.679432 2.180334 2.561709 22 H 2.563058 2.460652 1.093038 3.128542 2.218759 23 H 3.343298 3.655658 2.215567 2.655926 1.094851 6 7 8 9 10 6 C 0.000000 7 C 2.511091 0.000000 8 C 1.490390 1.519586 0.000000 9 C 3.929852 3.035624 3.783966 0.000000 10 O 3.975577 3.464370 3.766364 1.410809 0.000000 11 C 2.963222 3.350701 3.086895 2.279761 1.411336 12 O 3.420890 4.043530 3.436734 3.394950 2.234329 13 O 4.978009 3.569902 4.622121 1.219918 2.234677 14 H 3.396828 3.490268 3.942360 4.488513 5.475808 15 H 3.817398 2.196842 3.505036 2.994721 4.152577 16 H 2.174022 4.009386 3.456817 5.098010 5.521883 17 H 3.359708 1.124791 2.170086 3.954991 4.409062 18 H 3.161684 1.125106 2.174472 2.357037 2.644396 19 H 2.160107 2.178796 1.122350 3.851386 3.432048 20 H 2.109184 2.166234 1.126962 4.851787 4.868250 21 H 1.101000 3.482546 2.206943 4.609787 4.372824 22 H 3.558070 3.501641 4.086328 2.250850 3.321414 23 H 2.383240 3.943019 3.486014 3.310199 3.286095 11 12 13 14 15 11 C 0.000000 12 O 1.219738 0.000000 13 O 3.399618 4.410191 0.000000 14 H 5.145330 6.134399 5.055799 0.000000 15 H 4.421696 5.467592 3.103957 2.519063 0.000000 16 H 4.589005 5.230460 6.085298 2.505625 4.311412 17 H 4.403455 4.988852 4.245884 3.955058 2.526707 18 H 2.900450 3.594607 2.763333 4.284197 2.528282 19 H 2.719450 2.719052 4.696369 4.974412 4.278499 20 H 4.180435 4.393931 5.605643 4.267111 4.068648 21 H 3.118503 3.237173 5.738949 4.325417 4.896911 22 H 3.341432 4.538069 2.961630 2.823585 2.630035 23 H 2.244435 2.979521 4.504014 4.013851 4.462880 16 17 18 19 20 16 H 0.000000 17 H 4.712168 0.000000 18 H 4.826401 1.797217 0.000000 19 H 4.315518 2.783061 2.310508 0.000000 20 H 3.710413 2.287113 2.998349 1.808402 0.000000 21 H 2.536312 4.301361 3.996037 2.451566 2.655495 22 H 3.671595 4.440849 3.547628 4.638813 5.003736 23 H 2.914519 5.038315 4.073472 3.711791 4.406229 21 22 23 21 H 0.000000 22 H 4.317566 0.000000 23 H 2.437705 2.642357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214697 -1.012191 -0.562964 2 6 0 -1.248143 -1.416352 0.349898 3 6 0 0.360725 -0.761315 -1.000861 4 6 0 -2.365194 0.356831 -0.820315 5 6 0 0.250299 0.640822 -1.077584 6 6 0 -1.587516 1.250393 -0.089669 7 6 0 -0.864015 -0.551745 1.502317 8 6 0 -1.256173 0.905230 1.321832 9 6 0 1.586098 -1.063946 -0.215126 10 8 0 2.227883 0.150611 0.106348 11 6 0 1.369663 1.204774 -0.273216 12 8 0 1.655845 2.309892 0.156407 13 8 0 2.101268 -2.077167 0.227801 14 1 0 -2.742468 -1.750814 -1.183874 15 1 0 -0.968687 -2.477581 0.450503 16 1 0 -2.971174 0.696088 -1.672264 17 1 0 -1.350433 -0.957000 2.432005 18 1 0 0.245361 -0.627707 1.673721 19 1 0 -0.447268 1.576139 1.715818 20 1 0 -2.182354 1.113272 1.929247 21 1 0 -1.541773 2.319677 -0.348010 22 1 0 0.003962 -1.453330 -1.768043 23 1 0 -0.111415 1.179561 -1.959413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359306 0.8493728 0.6570448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6099547258 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.458647589693E-01 A.U. after 15 cycles Convg = 0.3039D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.05D-02 Max=1.33D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.24D-03 Max=5.20D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.43D-04 Max=5.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.78D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.90D-05 Max=2.80D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.13D-06 Max=6.56D-05 LinEq1: Iter= 8 NonCon= 55 RMS=8.34D-07 Max=1.25D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.59D-07 Max=1.35D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.74D-08 Max=3.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.96D-09 Max=5.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000928960 0.000074645 -0.000110325 2 6 -0.000088790 0.000981073 -0.002668551 3 6 -0.004668261 0.001267366 0.003980769 4 6 0.000350354 -0.000246240 -0.000171571 5 6 -0.006490789 0.000073976 0.004595654 6 6 0.001541586 -0.001215375 -0.001951062 7 6 -0.000282700 -0.000574888 -0.000075089 8 6 -0.000240898 0.000374328 -0.000099655 9 6 0.003827250 0.000569588 -0.001435623 10 8 0.004292982 -0.000423995 -0.002500111 11 6 0.004677930 -0.001374886 -0.001503062 12 8 -0.003358988 0.001181859 0.001266937 13 8 -0.002867939 -0.000356850 0.001225855 14 1 -0.000612472 -0.000006903 0.000091363 15 1 -0.000625768 -0.000049136 0.001326102 16 1 -0.000114624 0.000017976 0.000037450 17 1 0.000503139 0.000096230 0.000988383 18 1 0.001182080 -0.000380421 -0.001058169 19 1 -0.001155370 -0.000205362 0.000384244 20 1 -0.000093581 0.000552901 -0.001171372 21 1 -0.000074854 0.000004086 0.001015496 22 1 0.001157776 -0.002068126 -0.001189146 23 1 0.002212978 0.001708156 -0.000978519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006490789 RMS 0.001859331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002318767 RMS 0.000644823 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06730 0.00185 0.00356 0.00774 0.00802 Eigenvalues --- 0.01120 0.01174 0.01226 0.01794 0.01813 Eigenvalues --- 0.02268 0.02447 0.02693 0.03145 0.03231 Eigenvalues --- 0.03422 0.03508 0.03645 0.03670 0.03757 Eigenvalues --- 0.03974 0.04376 0.04864 0.04957 0.05732 Eigenvalues --- 0.06310 0.06944 0.07540 0.07760 0.08512 Eigenvalues --- 0.09237 0.11039 0.11069 0.11238 0.11658 Eigenvalues --- 0.13393 0.14550 0.16627 0.17382 0.25428 Eigenvalues --- 0.30801 0.31513 0.31695 0.32147 0.33584 Eigenvalues --- 0.33988 0.35240 0.35426 0.35673 0.36351 Eigenvalues --- 0.36998 0.37998 0.38568 0.39337 0.40132 Eigenvalues --- 0.40670 0.43289 0.49917 0.54022 0.61176 Eigenvalues --- 0.67448 1.17759 1.187131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 D34 R7 R2 1 0.58302 0.55268 0.14618 -0.14525 0.13011 R10 R1 D63 D36 D45 1 -0.12951 -0.12593 -0.12392 -0.11933 0.11769 RFO step: Lambda0=2.288880492D-05 Lambda=-4.64954674D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.02405547 RMS(Int)= 0.00046438 Iteration 2 RMS(Cart)= 0.00056396 RMS(Int)= 0.00007619 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00007619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62590 0.00013 0.00000 0.00256 0.00253 2.62843 R2 2.64771 0.00009 0.00000 -0.00284 -0.00287 2.64484 R3 2.07839 0.00004 0.00000 -0.00003 -0.00003 2.07835 R4 4.15829 0.00039 0.00000 -0.00919 -0.00922 4.14908 R5 2.81764 0.00020 0.00000 -0.00084 -0.00085 2.81679 R6 2.08250 0.00005 0.00000 0.00031 0.00031 2.08281 R7 2.66181 -0.00009 0.00000 0.00103 0.00118 2.66299 R8 2.80960 0.00004 0.00000 -0.00032 -0.00030 2.80930 R9 2.06554 -0.00010 0.00000 -0.00078 -0.00078 2.06476 R10 2.63010 0.00008 0.00000 0.00222 0.00222 2.63232 R11 2.07709 0.00004 0.00000 0.00008 0.00008 2.07717 R12 4.10776 0.00024 0.00000 -0.01152 -0.01149 4.09627 R13 2.81438 0.00007 0.00000 0.00017 0.00023 2.81461 R14 2.06897 -0.00012 0.00000 -0.00117 -0.00117 2.06780 R15 2.81643 0.00014 0.00000 -0.00041 -0.00038 2.81605 R16 2.08059 0.00004 0.00000 0.00062 0.00062 2.08121 R17 2.87160 0.00013 0.00000 0.00139 0.00140 2.87300 R18 2.12555 0.00001 0.00000 0.00045 0.00045 2.12600 R19 2.12614 -0.00008 0.00000 -0.00032 -0.00032 2.12582 R20 2.12094 0.00004 0.00000 0.00066 0.00066 2.12159 R21 2.12965 0.00000 0.00000 -0.00027 -0.00027 2.12938 R22 2.66604 0.00035 0.00000 -0.00069 -0.00082 2.66523 R23 2.30531 0.00023 0.00000 0.00049 0.00049 2.30580 R24 2.66704 0.00026 0.00000 -0.00178 -0.00187 2.66517 R25 2.30497 0.00023 0.00000 0.00061 0.00061 2.30558 A1 2.07096 -0.00003 0.00000 -0.00173 -0.00180 2.06916 A2 2.10520 -0.00002 0.00000 -0.00027 -0.00024 2.10496 A3 2.09550 0.00003 0.00000 0.00147 0.00151 2.09701 A4 1.58952 -0.00014 0.00000 0.00228 0.00234 1.59186 A5 2.11565 0.00008 0.00000 -0.00273 -0.00287 2.11278 A6 2.11350 -0.00029 0.00000 -0.00486 -0.00486 2.10864 A7 1.68451 0.00031 0.00000 0.01374 0.01370 1.69821 A8 1.72875 -0.00018 0.00000 -0.00529 -0.00533 1.72341 A9 2.00702 0.00021 0.00000 0.00403 0.00410 2.01112 A10 1.84672 -0.00007 0.00000 0.00239 0.00233 1.84905 A11 1.79015 -0.00169 0.00000 -0.02708 -0.02713 1.76302 A12 1.57454 0.00052 0.00000 0.00496 0.00491 1.57945 A13 1.87132 0.00007 0.00000 0.00002 -0.00009 1.87122 A14 2.17293 0.00045 0.00000 0.00985 0.00986 2.18279 A15 2.10723 0.00007 0.00000 -0.00029 -0.00037 2.10686 A16 2.06108 -0.00008 0.00000 -0.00104 -0.00109 2.05999 A17 2.09806 0.00005 0.00000 0.00143 0.00144 2.09951 A18 2.11390 -0.00001 0.00000 -0.00114 -0.00112 2.11277 A19 1.89723 0.00005 0.00000 -0.00132 -0.00146 1.89577 A20 1.86356 0.00009 0.00000 0.00033 0.00004 1.86360 A21 2.16469 0.00050 0.00000 0.01110 0.01109 2.17577 A22 1.85855 -0.00188 0.00000 -0.03517 -0.03524 1.82332 A23 1.51951 0.00046 0.00000 0.01165 0.01165 1.53116 A24 2.09093 0.00018 0.00000 0.00233 0.00231 2.09324 A25 1.62461 -0.00011 0.00000 0.00242 0.00247 1.62708 A26 2.06317 0.00017 0.00000 0.00334 0.00328 2.06645 A27 2.12183 -0.00023 0.00000 -0.00547 -0.00547 2.11636 A28 1.74926 0.00013 0.00000 0.00223 0.00219 1.75144 A29 1.70175 -0.00019 0.00000 -0.00236 -0.00239 1.69936 A30 2.02406 0.00012 0.00000 0.00113 0.00119 2.02526 A31 1.97980 -0.00007 0.00000 0.00088 0.00059 1.98039 A32 1.89494 -0.00003 0.00000 -0.00318 -0.00310 1.89184 A33 1.90988 0.00025 0.00000 0.00345 0.00355 1.91343 A34 1.90924 0.00013 0.00000 0.00018 0.00026 1.90950 A35 1.91483 -0.00014 0.00000 -0.00003 0.00005 1.91488 A36 1.85059 -0.00014 0.00000 -0.00150 -0.00154 1.84905 A37 1.97350 0.00002 0.00000 0.00154 0.00131 1.97481 A38 1.93291 0.00002 0.00000 -0.00201 -0.00195 1.93096 A39 1.85979 -0.00001 0.00000 0.00143 0.00150 1.86129 A40 1.92352 -0.00005 0.00000 -0.00022 -0.00011 1.92340 A41 1.90188 0.00006 0.00000 0.00053 0.00055 1.90244 A42 1.86791 -0.00003 0.00000 -0.00133 -0.00136 1.86655 A43 1.89665 0.00004 0.00000 0.00262 0.00239 1.89903 A44 2.35886 -0.00011 0.00000 -0.00177 -0.00169 2.35717 A45 2.02661 0.00008 0.00000 -0.00025 -0.00018 2.02643 A46 1.88086 -0.00008 0.00000 0.00233 0.00188 1.88274 A47 1.89595 0.00006 0.00000 0.00357 0.00338 1.89933 A48 2.35982 -0.00010 0.00000 -0.00256 -0.00254 2.35728 A49 2.02565 0.00006 0.00000 0.00001 0.00004 2.02569 D1 -1.18018 -0.00024 0.00000 -0.00428 -0.00429 -1.18447 D2 0.53517 0.00005 0.00000 0.01297 0.01291 0.54808 D3 -2.94725 0.00009 0.00000 0.00121 0.00120 -2.94604 D4 1.79903 -0.00040 0.00000 -0.00784 -0.00783 1.79120 D5 -2.76880 -0.00011 0.00000 0.00941 0.00937 -2.75943 D6 0.03196 -0.00007 0.00000 -0.00235 -0.00234 0.02963 D7 -0.06243 0.00024 0.00000 0.01172 0.01171 -0.05072 D8 2.92834 -0.00002 0.00000 0.00602 0.00602 2.93437 D9 -3.04257 0.00040 0.00000 0.01542 0.01540 -3.02717 D10 -0.05180 0.00014 0.00000 0.00972 0.00971 -0.04208 D11 1.15912 -0.00006 0.00000 -0.01087 -0.01083 1.14829 D12 3.11791 -0.00067 0.00000 -0.02075 -0.02074 3.09717 D13 -1.04240 -0.00070 0.00000 -0.02357 -0.02357 -1.06597 D14 -0.96309 -0.00015 0.00000 -0.00971 -0.00962 -0.97271 D15 0.99570 -0.00076 0.00000 -0.01959 -0.01953 0.97617 D16 3.11857 -0.00079 0.00000 -0.02241 -0.02236 3.09621 D17 -2.99933 -0.00040 0.00000 -0.01601 -0.01596 -3.01529 D18 -1.04054 -0.00101 0.00000 -0.02589 -0.02587 -1.06641 D19 1.08233 -0.00104 0.00000 -0.02872 -0.02870 1.05363 D20 -0.32920 -0.00045 0.00000 -0.03968 -0.03967 -0.36888 D21 1.79711 -0.00035 0.00000 -0.04115 -0.04118 1.75593 D22 -2.47363 -0.00040 0.00000 -0.04282 -0.04281 -2.51644 D23 1.33297 -0.00040 0.00000 -0.02894 -0.02895 1.30403 D24 -2.82390 -0.00031 0.00000 -0.03041 -0.03045 -2.85435 D25 -0.81146 -0.00036 0.00000 -0.03208 -0.03208 -0.84354 D26 3.13370 -0.00040 0.00000 -0.02704 -0.02702 3.10668 D27 -1.02317 -0.00030 0.00000 -0.02852 -0.02852 -1.05169 D28 0.98928 -0.00035 0.00000 -0.03019 -0.03015 0.95912 D29 -0.15075 0.00021 0.00000 0.01480 0.01481 -0.13594 D30 1.84798 -0.00191 0.00000 -0.02655 -0.02663 1.82134 D31 -1.88557 -0.00065 0.00000 -0.00429 -0.00432 -1.88989 D32 -2.05204 0.00210 0.00000 0.04418 0.04428 -2.00776 D33 -0.05331 -0.00001 0.00000 0.00284 0.00284 -0.05048 D34 2.49632 0.00125 0.00000 0.02509 0.02515 2.52147 D35 1.62071 0.00102 0.00000 0.02722 0.02726 1.64797 D36 -2.66375 -0.00109 0.00000 -0.01413 -0.01418 -2.67794 D37 -0.11411 0.00016 0.00000 0.00812 0.00813 -0.10598 D38 -1.99352 0.00135 0.00000 0.03501 0.03496 -1.95855 D39 1.09443 0.00152 0.00000 0.05004 0.05000 1.14443 D40 -0.05305 0.00059 0.00000 0.02632 0.02633 -0.02671 D41 3.03490 0.00077 0.00000 0.04135 0.04137 3.07627 D42 2.58142 0.00177 0.00000 0.04622 0.04620 2.62762 D43 -0.61381 0.00194 0.00000 0.06125 0.06123 -0.55258 D44 1.21523 0.00000 0.00000 -0.00437 -0.00435 1.21088 D45 -0.58829 -0.00012 0.00000 -0.00890 -0.00888 -0.59717 D46 2.97372 -0.00033 0.00000 -0.00657 -0.00656 2.96715 D47 -1.77411 0.00026 0.00000 0.00115 0.00114 -1.77297 D48 2.70555 0.00014 0.00000 -0.00339 -0.00338 2.70217 D49 -0.01563 -0.00008 0.00000 -0.00105 -0.00106 -0.01669 D50 -0.90537 -0.00029 0.00000 -0.01350 -0.01350 -0.91888 D51 1.17838 -0.00012 0.00000 -0.00912 -0.00917 1.16921 D52 -3.04180 -0.00001 0.00000 -0.00805 -0.00805 -3.04984 D53 -2.90736 0.00054 0.00000 0.00464 0.00455 -2.90282 D54 -0.82361 0.00071 0.00000 0.00902 0.00888 -0.81473 D55 1.23940 0.00082 0.00000 0.01010 0.01000 1.24940 D56 1.27704 0.00042 0.00000 0.00254 0.00256 1.27960 D57 -2.92239 0.00059 0.00000 0.00692 0.00689 -2.91550 D58 -0.85939 0.00070 0.00000 0.00800 0.00802 -0.85137 D59 0.14292 -0.00057 0.00000 -0.03096 -0.03099 0.11193 D60 -2.92991 -0.00099 0.00000 -0.05108 -0.05113 -2.98104 D61 2.16764 -0.00138 0.00000 -0.04920 -0.04906 2.11858 D62 -0.90519 -0.00180 0.00000 -0.06932 -0.06920 -0.97439 D63 -2.43663 -0.00190 0.00000 -0.05568 -0.05565 -2.49228 D64 0.77373 -0.00232 0.00000 -0.07580 -0.07579 0.69794 D65 0.74803 -0.00028 0.00000 -0.01932 -0.01936 0.72867 D66 2.91671 -0.00033 0.00000 -0.02001 -0.02003 2.89668 D67 -1.34092 -0.00036 0.00000 -0.02182 -0.02180 -1.36272 D68 -0.98222 -0.00027 0.00000 -0.02431 -0.02439 -1.00662 D69 1.18646 -0.00032 0.00000 -0.02501 -0.02507 1.16139 D70 -3.07118 -0.00035 0.00000 -0.02681 -0.02684 -3.09802 D71 -2.79071 -0.00017 0.00000 -0.02315 -0.02319 -2.81390 D72 -0.62202 -0.00021 0.00000 -0.02385 -0.02387 -0.64589 D73 1.40353 -0.00024 0.00000 -0.02565 -0.02564 1.37789 D74 -0.28176 0.00057 0.00000 0.04071 0.04070 -0.24107 D75 -2.45557 0.00057 0.00000 0.04238 0.04237 -2.41319 D76 1.78285 0.00060 0.00000 0.04380 0.04376 1.82661 D77 -2.40008 0.00056 0.00000 0.04406 0.04409 -2.35599 D78 1.70930 0.00056 0.00000 0.04573 0.04577 1.75506 D79 -0.33547 0.00059 0.00000 0.04716 0.04716 -0.28832 D80 1.85993 0.00073 0.00000 0.04578 0.04577 1.90570 D81 -0.31387 0.00074 0.00000 0.04745 0.04744 -0.26643 D82 -2.35864 0.00077 0.00000 0.04888 0.04883 -2.30981 D83 0.14284 -0.00097 0.00000 -0.04572 -0.04576 0.09708 D84 -2.95663 -0.00110 0.00000 -0.05745 -0.05751 -3.01414 D85 -0.17619 0.00097 0.00000 0.04746 0.04750 -0.12869 D86 2.91149 0.00129 0.00000 0.06309 0.06319 2.97467 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.154868 0.001800 NO RMS Displacement 0.024061 0.001200 NO Predicted change in Energy=-1.840669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596245 -0.777409 1.671892 2 6 0 1.314238 -1.364691 0.442996 3 6 0 -0.766336 -0.669548 0.535891 4 6 0 1.593087 0.619252 1.762344 5 6 0 -0.707858 0.736883 0.469829 6 6 0 1.367286 1.350088 0.598194 7 6 0 1.682485 -0.690085 -0.834159 8 6 0 1.886357 0.809581 -0.689857 9 6 0 -1.285014 -1.150203 -0.771769 10 8 0 -1.563264 -0.034471 -1.588399 11 6 0 -1.124646 1.120256 -0.907743 12 8 0 -1.126602 2.155900 -1.552716 13 8 0 -1.478124 -2.245072 -1.274559 14 1 0 1.663105 -1.389820 2.582978 15 1 0 1.125691 -2.447799 0.364812 16 1 0 1.617425 1.111287 2.744958 17 1 0 2.627338 -1.159954 -1.224253 18 1 0 0.893440 -0.892887 -1.609891 19 1 0 1.425253 1.349036 -1.559812 20 1 0 2.990457 1.033585 -0.712320 21 1 0 1.191639 2.436833 0.630704 22 1 0 -0.929160 -1.248885 1.447857 23 1 0 -0.912914 1.408392 1.309100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390903 0.000000 3 C 2.623723 2.195596 0.000000 4 C 1.399590 2.398846 2.955008 0.000000 5 C 3.007811 2.916540 1.409196 2.641738 0.000000 6 C 2.394054 2.719730 2.938564 1.392965 2.167653 7 C 2.509054 1.490579 2.806098 2.909327 3.074145 8 C 2.860167 2.517565 3.275219 2.476998 2.842552 9 C 3.796328 2.877112 1.486617 4.223288 2.331474 10 O 4.600430 3.765113 2.356062 4.649450 2.358604 11 C 4.202249 3.734650 2.327201 3.842713 1.489427 12 O 5.139678 4.726006 3.532029 4.554956 2.505922 13 O 4.504148 3.394459 2.503327 5.182612 3.539528 14 H 1.099816 2.168378 3.257537 2.171339 3.822268 15 H 2.172575 1.102173 2.602156 3.402699 3.676294 16 H 2.172347 3.394321 3.705896 1.099191 3.274649 17 H 3.097926 2.132105 3.854300 3.626983 4.194215 18 H 3.358180 2.148027 2.721970 3.761388 3.089587 19 H 3.872327 3.374593 3.642762 3.405506 3.007380 20 H 3.302725 3.145822 4.309547 2.871981 3.893975 21 H 3.402812 3.808130 3.673181 2.178387 2.554172 22 H 2.578789 2.460892 1.092623 3.154452 2.224587 23 H 3.347420 3.660646 2.221975 2.666124 1.094233 6 7 8 9 10 6 C 0.000000 7 C 2.512627 0.000000 8 C 1.490187 1.520324 0.000000 9 C 3.893963 3.003606 3.728948 0.000000 10 O 3.909773 3.396115 3.663289 1.410377 0.000000 11 C 2.920684 3.341068 3.034819 2.280173 1.410345 12 O 3.390461 4.062872 3.411015 3.400777 2.233758 13 O 4.952650 3.549843 4.581759 1.220175 2.234390 14 H 3.396170 3.488098 3.949513 4.472489 5.444889 15 H 3.812714 2.199342 3.507344 2.964300 4.107270 16 H 2.174440 4.007400 3.458512 5.089779 5.496138 17 H 3.348038 1.125032 2.171106 3.938443 4.354361 18 H 3.182941 1.124936 2.175028 2.348259 2.602448 19 H 2.158785 2.179623 1.122698 3.769980 3.293349 20 H 2.110049 2.167181 1.126819 4.801262 4.758638 21 H 1.101328 3.487746 2.207819 4.579035 4.315235 22 H 3.570750 3.512911 4.090750 2.250136 3.331027 23 H 2.389163 3.966517 3.491463 3.318867 3.301562 11 12 13 14 15 11 C 0.000000 12 O 1.220063 0.000000 13 O 3.403664 4.423742 0.000000 14 H 5.124175 6.120340 5.047709 0.000000 15 H 4.406181 5.472092 3.083584 2.515631 0.000000 16 H 4.567413 5.204892 6.083098 2.506763 4.309756 17 H 4.401921 5.019446 4.246744 3.934157 2.537443 18 H 2.935716 3.657724 2.750485 4.291792 2.524112 19 H 2.641878 2.676387 4.629101 4.971983 4.267302 20 H 4.120652 4.349256 5.570810 4.300436 4.093605 21 H 3.076584 3.196950 5.716458 4.321681 4.892308 22 H 3.346624 4.542574 2.950474 2.833408 2.613962 23 H 2.245494 2.965538 4.510271 4.011064 4.462936 16 17 18 19 20 16 H 0.000000 17 H 4.683278 0.000000 18 H 4.848255 1.796230 0.000000 19 H 4.315611 2.802255 2.304680 0.000000 20 H 3.720757 2.281566 2.985701 1.807654 0.000000 21 H 2.531489 4.294063 4.024454 2.456876 2.647370 22 H 3.706477 4.449355 3.577489 4.619364 5.023886 23 H 2.924478 5.054469 4.132712 3.701514 4.411680 21 22 23 21 H 0.000000 22 H 4.330132 0.000000 23 H 2.438658 2.660947 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218020 -0.991359 -0.560176 2 6 0 -1.240060 -1.414949 0.333568 3 6 0 0.353339 -0.757937 -1.026601 4 6 0 -2.363139 0.381255 -0.791958 5 6 0 0.247536 0.645493 -1.097461 6 6 0 -1.558460 1.256363 -0.065989 7 6 0 -0.850233 -0.575071 1.501671 8 6 0 -1.202042 0.894566 1.334985 9 6 0 1.562140 -1.067752 -0.218612 10 8 0 2.182955 0.142792 0.153323 11 6 0 1.354513 1.202342 -0.271075 12 8 0 1.656875 2.313609 0.131684 13 8 0 2.084047 -2.088960 0.198011 14 1 0 -2.755539 -1.717378 -1.187524 15 1 0 -0.967334 -2.480180 0.408989 16 1 0 -2.982817 0.740285 -1.625816 17 1 0 -1.362827 -0.980622 2.417353 18 1 0 0.253252 -0.681846 1.692464 19 1 0 -0.362144 1.539095 1.708622 20 1 0 -2.103645 1.130128 1.968500 21 1 0 -1.508505 2.327711 -0.316269 22 1 0 0.000112 -1.453482 -1.791633 23 1 0 -0.115002 1.199054 -1.968944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305805 0.8617103 0.6640726 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3882098474 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.477010922068E-01 A.U. after 15 cycles Convg = 0.2606D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.03D-02 Max=1.29D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.18D-03 Max=5.17D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.33D-04 Max=5.53D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.49D-05 Max=1.00D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.84D-05 Max=2.73D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.02D-06 Max=6.04D-05 LinEq1: Iter= 8 NonCon= 55 RMS=7.96D-07 Max=1.11D-05 LinEq1: Iter= 9 NonCon= 10 RMS=1.46D-07 Max=1.28D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.72D-08 Max=2.75D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=4.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000804771 -0.000044573 -0.000065513 2 6 -0.000380815 0.000659237 -0.001711770 3 6 -0.003046433 0.000924652 0.002469519 4 6 0.000112683 -0.000135813 -0.000105585 5 6 -0.004360757 -0.000011072 0.002891335 6 6 0.001011578 -0.000858729 -0.001184206 7 6 -0.000139332 -0.000391313 -0.000077796 8 6 -0.000137225 0.000209578 -0.000017796 9 6 0.002546177 0.000196296 -0.000850092 10 8 0.003184981 -0.000290277 -0.001743822 11 6 0.003066127 -0.000603251 -0.000870330 12 8 -0.002528218 0.000699766 0.000859863 13 8 -0.002108977 -0.000139375 0.000812472 14 1 -0.000398466 -0.000001546 0.000053434 15 1 -0.000536703 0.000004050 0.000854739 16 1 -0.000018105 0.000015119 0.000017221 17 1 0.000489894 0.000173427 0.000967519 18 1 0.001044749 -0.000401796 -0.000885622 19 1 -0.000973427 -0.000218029 0.000358679 20 1 -0.000119991 0.000471336 -0.001039586 21 1 0.000111458 0.000025405 0.000644652 22 1 0.000781756 -0.001366951 -0.000799730 23 1 0.001594276 0.001083859 -0.000577587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360757 RMS 0.001259566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001613731 RMS 0.000444839 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06787 0.00190 0.00377 0.00782 0.00828 Eigenvalues --- 0.01136 0.01181 0.01236 0.01798 0.01808 Eigenvalues --- 0.02278 0.02469 0.02719 0.03219 0.03270 Eigenvalues --- 0.03454 0.03515 0.03654 0.03705 0.03763 Eigenvalues --- 0.03942 0.04399 0.04900 0.04975 0.05955 Eigenvalues --- 0.06307 0.07004 0.07616 0.07791 0.08547 Eigenvalues --- 0.09242 0.11051 0.11111 0.11478 0.11667 Eigenvalues --- 0.13389 0.14494 0.16697 0.17370 0.25577 Eigenvalues --- 0.30812 0.31492 0.31681 0.32144 0.33616 Eigenvalues --- 0.34119 0.35226 0.35392 0.35682 0.36343 Eigenvalues --- 0.37115 0.38058 0.38723 0.39375 0.40133 Eigenvalues --- 0.40665 0.43346 0.50032 0.53764 0.61117 Eigenvalues --- 0.67461 1.17677 1.186251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 D34 R10 1 0.58236 0.55345 -0.14678 0.14630 -0.13071 R2 R1 D63 D36 D45 1 0.13018 -0.12731 -0.12275 -0.12180 0.11738 RFO step: Lambda0=1.055093578D-05 Lambda=-3.01941106D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.02476380 RMS(Int)= 0.00041148 Iteration 2 RMS(Cart)= 0.00051059 RMS(Int)= 0.00007175 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62843 0.00008 0.00000 0.00195 0.00195 2.63037 R2 2.64484 0.00005 0.00000 -0.00208 -0.00205 2.64279 R3 2.07835 0.00002 0.00000 -0.00008 -0.00008 2.07827 R4 4.14908 0.00029 0.00000 -0.00887 -0.00889 4.14019 R5 2.81679 0.00016 0.00000 -0.00074 -0.00076 2.81603 R6 2.08281 0.00003 0.00000 0.00020 0.00020 2.08300 R7 2.66299 -0.00002 0.00000 0.00058 0.00063 2.66362 R8 2.80930 0.00007 0.00000 0.00001 0.00002 2.80932 R9 2.06476 -0.00006 0.00000 -0.00043 -0.00043 2.06433 R10 2.63232 0.00004 0.00000 0.00145 0.00148 2.63380 R11 2.07717 0.00002 0.00000 0.00010 0.00010 2.07727 R12 4.09627 0.00022 0.00000 -0.00656 -0.00655 4.08972 R13 2.81461 0.00010 0.00000 0.00002 0.00004 2.81465 R14 2.06780 -0.00008 0.00000 -0.00086 -0.00086 2.06694 R15 2.81605 0.00014 0.00000 -0.00037 -0.00035 2.81570 R16 2.08121 0.00003 0.00000 0.00056 0.00056 2.08177 R17 2.87300 0.00009 0.00000 0.00125 0.00124 2.87423 R18 2.12600 0.00000 0.00000 0.00054 0.00054 2.12654 R19 2.12582 -0.00005 0.00000 -0.00029 -0.00029 2.12553 R20 2.12159 0.00002 0.00000 0.00061 0.00061 2.12220 R21 2.12938 0.00000 0.00000 -0.00024 -0.00024 2.12914 R22 2.66523 0.00031 0.00000 -0.00039 -0.00044 2.66478 R23 2.30580 0.00012 0.00000 0.00031 0.00031 2.30611 R24 2.66517 0.00024 0.00000 -0.00117 -0.00122 2.66394 R25 2.30558 0.00014 0.00000 0.00043 0.00043 2.30601 A1 2.06916 -0.00002 0.00000 -0.00175 -0.00185 2.06731 A2 2.10496 -0.00001 0.00000 0.00018 0.00023 2.10519 A3 2.09701 0.00002 0.00000 0.00122 0.00127 2.09828 A4 1.59186 -0.00010 0.00000 0.00403 0.00409 1.59595 A5 2.11278 0.00002 0.00000 -0.00374 -0.00392 2.10886 A6 2.10864 -0.00018 0.00000 -0.00313 -0.00311 2.10553 A7 1.69821 0.00029 0.00000 0.01227 0.01222 1.71043 A8 1.72341 -0.00012 0.00000 -0.00529 -0.00530 1.71812 A9 2.01112 0.00015 0.00000 0.00305 0.00313 2.01425 A10 1.84905 -0.00002 0.00000 0.00439 0.00429 1.85334 A11 1.76302 -0.00101 0.00000 -0.01717 -0.01714 1.74588 A12 1.57945 0.00027 0.00000 -0.00023 -0.00024 1.57921 A13 1.87122 0.00004 0.00000 -0.00032 -0.00037 1.87085 A14 2.18279 0.00029 0.00000 0.00701 0.00705 2.18984 A15 2.10686 0.00001 0.00000 -0.00055 -0.00060 2.10626 A16 2.05999 -0.00004 0.00000 -0.00033 -0.00040 2.05959 A17 2.09951 0.00003 0.00000 0.00093 0.00097 2.10047 A18 2.11277 -0.00002 0.00000 -0.00116 -0.00113 2.11164 A19 1.89577 -0.00001 0.00000 -0.00278 -0.00292 1.89285 A20 1.86360 0.00007 0.00000 0.00063 0.00041 1.86400 A21 2.17577 0.00032 0.00000 0.00824 0.00828 2.18405 A22 1.82332 -0.00114 0.00000 -0.02619 -0.02618 1.79714 A23 1.53116 0.00029 0.00000 0.00905 0.00908 1.54024 A24 2.09324 0.00006 0.00000 0.00146 0.00146 2.09469 A25 1.62708 -0.00008 0.00000 0.00172 0.00175 1.62883 A26 2.06645 0.00010 0.00000 0.00422 0.00414 2.07059 A27 2.11636 -0.00016 0.00000 -0.00461 -0.00459 2.11176 A28 1.75144 0.00014 0.00000 -0.00011 -0.00017 1.75128 A29 1.69936 -0.00013 0.00000 -0.00101 -0.00101 1.69835 A30 2.02526 0.00009 0.00000 0.00008 0.00015 2.02541 A31 1.98039 -0.00004 0.00000 0.00111 0.00074 1.98113 A32 1.89184 -0.00004 0.00000 -0.00409 -0.00399 1.88785 A33 1.91343 0.00018 0.00000 0.00277 0.00289 1.91632 A34 1.90950 0.00008 0.00000 -0.00068 -0.00057 1.90893 A35 1.91488 -0.00009 0.00000 0.00098 0.00107 1.91596 A36 1.84905 -0.00009 0.00000 -0.00025 -0.00030 1.84875 A37 1.97481 0.00000 0.00000 0.00207 0.00176 1.97657 A38 1.93096 0.00004 0.00000 -0.00197 -0.00188 1.92908 A39 1.86129 0.00000 0.00000 0.00172 0.00181 1.86311 A40 1.92340 -0.00004 0.00000 -0.00036 -0.00024 1.92317 A41 1.90244 0.00004 0.00000 0.00041 0.00047 1.90291 A42 1.86655 -0.00003 0.00000 -0.00200 -0.00205 1.86451 A43 1.89903 0.00003 0.00000 0.00178 0.00158 1.90061 A44 2.35717 -0.00007 0.00000 -0.00123 -0.00117 2.35600 A45 2.02643 0.00004 0.00000 -0.00015 -0.00008 2.02635 A46 1.88274 -0.00008 0.00000 0.00135 0.00099 1.88372 A47 1.89933 0.00004 0.00000 0.00245 0.00224 1.90157 A48 2.35728 -0.00006 0.00000 -0.00186 -0.00182 2.35547 A49 2.02569 0.00003 0.00000 0.00005 0.00010 2.02579 D1 -1.18447 -0.00018 0.00000 -0.00332 -0.00330 -1.18777 D2 0.54808 0.00010 0.00000 0.01311 0.01304 0.56112 D3 -2.94604 0.00006 0.00000 0.00085 0.00084 -2.94521 D4 1.79120 -0.00028 0.00000 -0.00561 -0.00559 1.78562 D5 -2.75943 0.00000 0.00000 0.01081 0.01075 -2.74868 D6 0.02963 -0.00004 0.00000 -0.00145 -0.00145 0.02818 D7 -0.05072 0.00018 0.00000 0.01186 0.01185 -0.03888 D8 2.93437 0.00002 0.00000 0.00775 0.00775 2.94212 D9 -3.02717 0.00028 0.00000 0.01424 0.01422 -3.01295 D10 -0.04208 0.00012 0.00000 0.01014 0.01013 -0.03196 D11 1.14829 -0.00007 0.00000 -0.01604 -0.01600 1.13229 D12 3.09717 -0.00042 0.00000 -0.02158 -0.02163 3.07555 D13 -1.06597 -0.00048 0.00000 -0.02441 -0.02441 -1.09038 D14 -0.97271 -0.00010 0.00000 -0.01417 -0.01407 -0.98678 D15 0.97617 -0.00045 0.00000 -0.01971 -0.01969 0.95648 D16 3.09621 -0.00050 0.00000 -0.02254 -0.02247 3.07374 D17 -3.01529 -0.00029 0.00000 -0.01908 -0.01902 -3.03431 D18 -1.06641 -0.00064 0.00000 -0.02461 -0.02464 -1.09105 D19 1.05363 -0.00070 0.00000 -0.02745 -0.02743 1.02620 D20 -0.36888 -0.00044 0.00000 -0.04383 -0.04382 -0.41270 D21 1.75593 -0.00039 0.00000 -0.04690 -0.04691 1.70902 D22 -2.51644 -0.00042 0.00000 -0.04796 -0.04793 -2.56436 D23 1.30403 -0.00038 0.00000 -0.03219 -0.03223 1.27180 D24 -2.85435 -0.00033 0.00000 -0.03525 -0.03531 -2.88966 D25 -0.84354 -0.00036 0.00000 -0.03632 -0.03633 -0.87986 D26 3.10668 -0.00033 0.00000 -0.03112 -0.03112 3.07556 D27 -1.05169 -0.00029 0.00000 -0.03419 -0.03421 -1.08590 D28 0.95912 -0.00032 0.00000 -0.03526 -0.03522 0.92390 D29 -0.13594 0.00018 0.00000 0.02040 0.02040 -0.11553 D30 1.82134 -0.00110 0.00000 -0.01076 -0.01079 1.81055 D31 -1.88989 -0.00034 0.00000 0.00684 0.00685 -1.88305 D32 -2.00776 0.00130 0.00000 0.03792 0.03796 -1.96980 D33 -0.05048 0.00002 0.00000 0.00677 0.00677 -0.04371 D34 2.52147 0.00078 0.00000 0.02437 0.02440 2.54588 D35 1.64797 0.00065 0.00000 0.02664 0.02665 1.67461 D36 -2.67794 -0.00063 0.00000 -0.00452 -0.00455 -2.68248 D37 -0.10598 0.00013 0.00000 0.01308 0.01309 -0.09290 D38 -1.95855 0.00085 0.00000 0.02222 0.02227 -1.93628 D39 1.14443 0.00103 0.00000 0.03607 0.03611 1.18053 D40 -0.02671 0.00044 0.00000 0.01998 0.01997 -0.00674 D41 3.07627 0.00062 0.00000 0.03383 0.03381 3.11008 D42 2.62762 0.00116 0.00000 0.03335 0.03334 2.66097 D43 -0.55258 0.00134 0.00000 0.04720 0.04718 -0.50540 D44 1.21088 0.00001 0.00000 -0.00411 -0.00412 1.20675 D45 -0.59717 -0.00012 0.00000 -0.00576 -0.00573 -0.60290 D46 2.96715 -0.00021 0.00000 -0.00501 -0.00500 2.96215 D47 -1.77297 0.00018 0.00000 -0.00017 -0.00020 -1.77316 D48 2.70217 0.00004 0.00000 -0.00182 -0.00180 2.70037 D49 -0.01669 -0.00005 0.00000 -0.00108 -0.00108 -0.01777 D50 -0.91888 -0.00023 0.00000 -0.01782 -0.01782 -0.93670 D51 1.16921 -0.00013 0.00000 -0.01308 -0.01316 1.15605 D52 -3.04984 -0.00003 0.00000 -0.01330 -0.01332 -3.06317 D53 -2.90282 0.00024 0.00000 -0.00475 -0.00478 -2.90759 D54 -0.81473 0.00035 0.00000 -0.00001 -0.00011 -0.81484 D55 1.24940 0.00044 0.00000 -0.00023 -0.00027 1.24913 D56 1.27960 0.00022 0.00000 -0.00601 -0.00598 1.27362 D57 -2.91550 0.00032 0.00000 -0.00127 -0.00132 -2.91682 D58 -0.85137 0.00042 0.00000 -0.00149 -0.00148 -0.85285 D59 0.11193 -0.00047 0.00000 -0.03133 -0.03134 0.08059 D60 -2.98104 -0.00079 0.00000 -0.04896 -0.04896 -3.03001 D61 2.11858 -0.00097 0.00000 -0.04605 -0.04605 2.07253 D62 -0.97439 -0.00129 0.00000 -0.06368 -0.06367 -1.03806 D63 -2.49228 -0.00129 0.00000 -0.05060 -0.05058 -2.54286 D64 0.69794 -0.00161 0.00000 -0.06822 -0.06820 0.62973 D65 0.72867 -0.00024 0.00000 -0.02639 -0.02642 0.70226 D66 2.89668 -0.00026 0.00000 -0.02683 -0.02687 2.86981 D67 -1.36272 -0.00028 0.00000 -0.02925 -0.02925 -1.39197 D68 -1.00662 -0.00025 0.00000 -0.02949 -0.02952 -1.03613 D69 1.16139 -0.00027 0.00000 -0.02994 -0.02997 1.13142 D70 -3.09802 -0.00029 0.00000 -0.03236 -0.03235 -3.13036 D71 -2.81390 -0.00021 0.00000 -0.02829 -0.02831 -2.84221 D72 -0.64589 -0.00023 0.00000 -0.02874 -0.02876 -0.67465 D73 1.37789 -0.00025 0.00000 -0.03116 -0.03114 1.34675 D74 -0.24107 0.00050 0.00000 0.04764 0.04764 -0.19343 D75 -2.41319 0.00048 0.00000 0.04898 0.04899 -2.36420 D76 1.82661 0.00052 0.00000 0.05136 0.05133 1.87794 D77 -2.35599 0.00052 0.00000 0.05263 0.05266 -2.30334 D78 1.75506 0.00050 0.00000 0.05397 0.05401 1.80908 D79 -0.28832 0.00054 0.00000 0.05635 0.05635 -0.23196 D80 1.90570 0.00063 0.00000 0.05277 0.05274 1.95843 D81 -0.26643 0.00062 0.00000 0.05410 0.05409 -0.21234 D82 -2.30981 0.00066 0.00000 0.05649 0.05643 -2.25338 D83 0.09708 -0.00074 0.00000 -0.03965 -0.03965 0.05743 D84 -3.01414 -0.00088 0.00000 -0.05051 -0.05051 -3.06465 D85 -0.12869 0.00076 0.00000 0.04389 0.04388 -0.08481 D86 2.97467 0.00101 0.00000 0.05767 0.05769 3.03236 Item Value Threshold Converged? Maximum Force 0.001614 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.122822 0.001800 NO RMS Displacement 0.024747 0.001200 NO Predicted change in Energy=-1.223552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592810 -0.776327 1.674672 2 6 0 1.303220 -1.367630 0.448305 3 6 0 -0.771263 -0.668800 0.538674 4 6 0 1.599180 0.619788 1.756157 5 6 0 -0.714392 0.738652 0.487537 6 6 0 1.360739 1.344526 0.589781 7 6 0 1.689820 -0.705031 -0.829242 8 6 0 1.862125 0.800937 -0.703754 9 6 0 -1.260188 -1.137186 -0.784818 10 8 0 -1.498270 -0.016225 -1.606564 11 6 0 -1.110929 1.135669 -0.892170 12 8 0 -1.143410 2.186788 -1.511200 13 8 0 -1.466950 -2.227942 -1.291500 14 1 0 1.655648 -1.384500 2.588826 15 1 0 1.106468 -2.449994 0.379061 16 1 0 1.636683 1.118843 2.734870 17 1 0 2.654639 -1.162881 -1.183974 18 1 0 0.928063 -0.936018 -1.623915 19 1 0 1.367594 1.320943 -1.567585 20 1 0 2.959434 1.050867 -0.757444 21 1 0 1.187754 2.431977 0.622955 22 1 0 -0.942276 -1.263999 1.438576 23 1 0 -0.916370 1.407812 1.328830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391933 0.000000 3 C 2.625052 2.190892 0.000000 4 C 1.398505 2.397478 2.960021 0.000000 5 C 3.004602 2.916971 1.409528 2.641239 0.000000 6 C 2.393504 2.716452 2.932836 1.393747 2.164187 7 C 2.506807 1.490176 2.815926 2.906484 3.098122 8 C 2.866566 2.518391 3.261670 2.480547 2.839277 9 C 3.784033 2.853902 1.486629 4.209453 2.331426 10 O 4.571547 3.727885 2.357210 4.615908 2.359992 11 C 4.189823 3.727129 2.327831 3.824194 1.489448 12 O 5.139721 4.739150 3.534808 4.544548 2.505216 13 O 4.501944 3.382440 2.502887 5.176769 3.540056 14 H 1.099773 2.169405 3.256570 2.171105 3.813172 15 H 2.171704 1.102278 2.593068 3.400400 3.673521 16 H 2.172006 3.394425 3.717143 1.099245 3.274539 17 H 3.073884 2.128988 3.866321 3.596703 4.214278 18 H 3.368689 2.149681 2.763314 3.780981 3.156010 19 H 3.868009 3.361009 3.601405 3.404778 2.982827 20 H 3.334889 3.169543 4.307584 2.890382 3.891588 21 H 3.400499 3.805371 3.668743 2.176568 2.550264 22 H 2.592340 2.456344 1.092396 3.179388 2.228680 23 H 3.344556 3.661281 2.226594 2.670502 1.093776 6 7 8 9 10 6 C 0.000000 7 C 2.514479 0.000000 8 C 1.490003 1.520978 0.000000 9 C 3.862340 2.981825 3.675831 0.000000 10 O 3.853506 3.352999 3.574224 1.410143 0.000000 11 C 2.889454 3.352064 2.997766 2.280279 1.409699 12 O 3.375543 4.105469 3.406728 3.404420 2.233448 13 O 4.929256 3.535271 4.538975 1.220338 2.234264 14 H 3.395694 3.485117 3.957253 4.465953 5.424082 15 H 3.808862 2.201179 3.508853 2.946037 4.080514 16 H 2.174507 4.004027 3.460638 5.086230 5.473971 17 H 3.332788 1.125316 2.171467 3.935207 4.328978 18 H 3.207575 1.124781 2.176277 2.352231 2.594881 19 H 2.157506 2.180264 1.123020 3.682440 3.162707 20 H 2.111179 2.168007 1.126692 4.753266 4.661633 21 H 1.101624 3.493103 2.207991 4.551172 4.263704 22 H 3.581721 3.519002 4.088789 2.249585 3.337506 23 H 2.394874 3.989186 3.495673 3.326069 3.314065 11 12 13 14 15 11 C 0.000000 12 O 1.220289 0.000000 13 O 3.405891 4.432019 0.000000 14 H 5.111021 6.115476 5.051628 0.000000 15 H 4.403391 5.489516 3.076128 2.513948 0.000000 16 H 4.550283 5.186380 6.086474 2.507672 4.309009 17 H 4.421310 5.074696 4.258335 3.909107 2.548836 18 H 2.997469 3.749083 2.741470 4.298569 2.517114 19 H 2.575576 2.656691 4.550324 4.967711 4.251774 20 H 4.073475 4.323401 5.534319 4.339170 4.120819 21 H 3.043019 3.170025 5.694510 4.318458 4.888735 22 H 3.349511 4.544179 2.942411 2.843730 2.593551 23 H 2.246054 2.953663 4.515304 3.999984 4.458318 16 17 18 19 20 16 H 0.000000 17 H 4.647562 0.000000 18 H 4.870687 1.796129 0.000000 19 H 4.315596 2.823655 2.300051 0.000000 20 H 3.735042 2.274975 2.970682 1.806440 0.000000 21 H 2.527062 4.282494 4.057001 2.462764 2.636630 22 H 3.742905 4.452616 3.603413 4.588510 5.040282 23 H 2.928913 5.067026 4.196924 3.689615 4.416085 21 22 23 21 H 0.000000 22 H 4.343098 0.000000 23 H 2.444282 2.674189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230629 -0.951787 -0.570372 2 6 0 -1.249999 -1.409512 0.305031 3 6 0 0.342901 -0.750702 -1.047244 4 6 0 -2.358087 0.427105 -0.765892 5 6 0 0.251077 0.654542 -1.107473 6 6 0 -1.524438 1.271583 -0.034854 7 6 0 -0.855376 -0.606863 1.496942 8 6 0 -1.148963 0.878500 1.352451 9 6 0 1.535202 -1.078162 -0.221863 10 8 0 2.146674 0.122600 0.193800 11 6 0 1.354757 1.194545 -0.265604 12 8 0 1.685152 2.306371 0.113591 13 8 0 2.056413 -2.109712 0.169888 14 1 0 -2.781220 -1.655118 -1.211992 15 1 0 -0.992036 -2.480262 0.349383 16 1 0 -2.985075 0.816971 -1.580283 17 1 0 -1.407040 -1.011226 2.390528 18 1 0 0.237661 -0.759395 1.714052 19 1 0 -0.272719 1.483311 1.709624 20 1 0 -2.021325 1.146502 2.013203 21 1 0 -1.461715 2.346695 -0.266751 22 1 0 -0.010372 -1.442508 -1.815314 23 1 0 -0.110739 1.225465 -1.967404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264319 0.8698417 0.6686901 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8816765945 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.489229809068E-01 A.U. after 15 cycles Convg = 0.2662D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.00D-02 Max=1.27D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.13D-03 Max=5.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.24D-04 Max=5.54D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.20D-05 Max=1.02D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.74D-05 Max=2.55D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.78D-06 Max=5.49D-05 LinEq1: Iter= 8 NonCon= 55 RMS=7.66D-07 Max=1.00D-05 LinEq1: Iter= 9 NonCon= 10 RMS=1.45D-07 Max=1.53D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.71D-08 Max=2.51D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=4.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000625942 -0.000070827 -0.000041089 2 6 -0.000444308 0.000388848 -0.001015784 3 6 -0.001820875 0.000591142 0.001441235 4 6 -0.000044960 -0.000075570 -0.000060674 5 6 -0.002796975 -0.000013639 0.001755553 6 6 0.000699826 -0.000545852 -0.000654641 7 6 -0.000054743 -0.000256201 -0.000104105 8 6 -0.000074872 0.000079575 0.000009008 9 6 0.001585264 0.000023227 -0.000498850 10 8 0.002166690 -0.000184858 -0.001143213 11 6 0.001861303 -0.000146618 -0.000480468 12 8 -0.001750547 0.000364888 0.000556981 13 8 -0.001394956 -0.000027048 0.000495447 14 1 -0.000243634 0.000002665 0.000027271 15 1 -0.000433718 0.000030620 0.000528917 16 1 0.000021741 0.000009231 0.000004193 17 1 0.000407470 0.000201080 0.000848022 18 1 0.000847601 -0.000340722 -0.000669334 19 1 -0.000767199 -0.000215730 0.000307376 20 1 -0.000133439 0.000372554 -0.000861864 21 1 0.000187904 0.000032191 0.000368222 22 1 0.000449383 -0.000851827 -0.000515742 23 1 0.001107101 0.000632871 -0.000296459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796975 RMS 0.000811212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001051647 RMS 0.000296422 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06824 0.00191 0.00394 0.00787 0.00842 Eigenvalues --- 0.01147 0.01191 0.01246 0.01801 0.01807 Eigenvalues --- 0.02282 0.02481 0.02724 0.03273 0.03302 Eigenvalues --- 0.03470 0.03517 0.03661 0.03739 0.03784 Eigenvalues --- 0.03909 0.04418 0.04922 0.04989 0.06160 Eigenvalues --- 0.06299 0.07056 0.07665 0.07838 0.08533 Eigenvalues --- 0.09243 0.11050 0.11107 0.11599 0.11740 Eigenvalues --- 0.13374 0.14453 0.16749 0.17354 0.25684 Eigenvalues --- 0.30816 0.31468 0.31661 0.32134 0.33629 Eigenvalues --- 0.34207 0.35220 0.35357 0.35688 0.36336 Eigenvalues --- 0.37192 0.38082 0.38821 0.39410 0.40156 Eigenvalues --- 0.40663 0.43399 0.50124 0.53578 0.61068 Eigenvalues --- 0.67481 1.17620 1.185641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 D34 R10 1 0.58105 0.55493 -0.14768 0.14544 -0.13133 R2 R1 D36 D63 D45 1 0.13010 -0.12826 -0.12448 -0.12094 0.11671 RFO step: Lambda0=4.219419193D-06 Lambda=-1.86727644D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.02654160 RMS(Int)= 0.00040521 Iteration 2 RMS(Cart)= 0.00050011 RMS(Int)= 0.00007619 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 0.00004 0.00000 0.00150 0.00151 2.63188 R2 2.64279 0.00003 0.00000 -0.00146 -0.00141 2.64139 R3 2.07827 0.00001 0.00000 -0.00012 -0.00012 2.07815 R4 4.14019 0.00019 0.00000 -0.00952 -0.00954 4.13065 R5 2.81603 0.00014 0.00000 -0.00054 -0.00056 2.81547 R6 2.08300 0.00001 0.00000 0.00010 0.00010 2.08310 R7 2.66362 0.00003 0.00000 0.00034 0.00034 2.66396 R8 2.80932 0.00009 0.00000 0.00039 0.00041 2.80973 R9 2.06433 -0.00003 0.00000 -0.00016 -0.00016 2.06417 R10 2.63380 0.00001 0.00000 0.00078 0.00082 2.63462 R11 2.07727 0.00001 0.00000 0.00012 0.00012 2.07739 R12 4.08972 0.00019 0.00000 -0.00176 -0.00176 4.08796 R13 2.81465 0.00010 0.00000 -0.00026 -0.00025 2.81440 R14 2.06694 -0.00005 0.00000 -0.00071 -0.00071 2.06623 R15 2.81570 0.00014 0.00000 -0.00029 -0.00028 2.81541 R16 2.08177 0.00001 0.00000 0.00047 0.00047 2.08224 R17 2.87423 0.00005 0.00000 0.00100 0.00098 2.87521 R18 2.12654 0.00000 0.00000 0.00054 0.00054 2.12708 R19 2.12553 -0.00003 0.00000 -0.00029 -0.00029 2.12524 R20 2.12220 0.00000 0.00000 0.00060 0.00060 2.12280 R21 2.12914 -0.00001 0.00000 -0.00024 -0.00024 2.12890 R22 2.66478 0.00025 0.00000 -0.00025 -0.00027 2.66451 R23 2.30611 0.00005 0.00000 0.00019 0.00019 2.30629 R24 2.66394 0.00021 0.00000 -0.00061 -0.00064 2.66331 R25 2.30601 0.00008 0.00000 0.00028 0.00028 2.30629 A1 2.06731 -0.00001 0.00000 -0.00169 -0.00180 2.06551 A2 2.10519 -0.00001 0.00000 0.00050 0.00055 2.10574 A3 2.09828 0.00001 0.00000 0.00100 0.00106 2.09934 A4 1.59595 -0.00007 0.00000 0.00539 0.00544 1.60139 A5 2.10886 -0.00002 0.00000 -0.00456 -0.00474 2.10412 A6 2.10553 -0.00010 0.00000 -0.00175 -0.00172 2.10382 A7 1.71043 0.00023 0.00000 0.01060 0.01054 1.72097 A8 1.71812 -0.00009 0.00000 -0.00512 -0.00510 1.71302 A9 2.01425 0.00010 0.00000 0.00238 0.00247 2.01672 A10 1.85334 0.00001 0.00000 0.00574 0.00558 1.85892 A11 1.74588 -0.00057 0.00000 -0.00963 -0.00955 1.73632 A12 1.57921 0.00012 0.00000 -0.00303 -0.00300 1.57622 A13 1.87085 0.00002 0.00000 -0.00065 -0.00067 1.87018 A14 2.18984 0.00018 0.00000 0.00459 0.00463 2.19447 A15 2.10626 0.00000 0.00000 -0.00068 -0.00072 2.10553 A16 2.05959 -0.00001 0.00000 0.00023 0.00014 2.05974 A17 2.10047 0.00001 0.00000 0.00052 0.00056 2.10103 A18 2.11164 -0.00002 0.00000 -0.00116 -0.00112 2.11053 A19 1.89285 -0.00003 0.00000 -0.00379 -0.00397 1.88888 A20 1.86400 0.00005 0.00000 0.00083 0.00066 1.86467 A21 2.18405 0.00019 0.00000 0.00596 0.00600 2.19005 A22 1.79714 -0.00065 0.00000 -0.02054 -0.02048 1.77666 A23 1.54024 0.00017 0.00000 0.00758 0.00764 1.54788 A24 2.09469 0.00001 0.00000 0.00152 0.00151 2.09620 A25 1.62883 -0.00007 0.00000 0.00003 0.00005 1.62888 A26 2.07059 0.00005 0.00000 0.00499 0.00490 2.07549 A27 2.11176 -0.00010 0.00000 -0.00366 -0.00363 2.10814 A28 1.75128 0.00012 0.00000 -0.00189 -0.00196 1.74932 A29 1.69835 -0.00007 0.00000 0.00012 0.00015 1.69850 A30 2.02541 0.00006 0.00000 -0.00067 -0.00060 2.02481 A31 1.98113 -0.00002 0.00000 0.00103 0.00061 1.98173 A32 1.88785 -0.00004 0.00000 -0.00449 -0.00437 1.88348 A33 1.91632 0.00012 0.00000 0.00230 0.00243 1.91875 A34 1.90893 0.00004 0.00000 -0.00109 -0.00095 1.90798 A35 1.91596 -0.00006 0.00000 0.00130 0.00141 1.91736 A36 1.84875 -0.00004 0.00000 0.00084 0.00078 1.84953 A37 1.97657 -0.00001 0.00000 0.00217 0.00178 1.97835 A38 1.92908 0.00005 0.00000 -0.00185 -0.00173 1.92735 A39 1.86311 0.00001 0.00000 0.00213 0.00225 1.86535 A40 1.92317 -0.00004 0.00000 -0.00060 -0.00047 1.92269 A41 1.90291 0.00002 0.00000 0.00046 0.00056 1.90346 A42 1.86451 -0.00003 0.00000 -0.00247 -0.00252 1.86198 A43 1.90061 0.00003 0.00000 0.00117 0.00103 1.90164 A44 2.35600 -0.00004 0.00000 -0.00088 -0.00084 2.35516 A45 2.02635 0.00002 0.00000 -0.00008 -0.00003 2.02632 A46 1.88372 -0.00007 0.00000 0.00055 0.00029 1.88402 A47 1.90157 0.00002 0.00000 0.00145 0.00128 1.90285 A48 2.35547 -0.00003 0.00000 -0.00123 -0.00119 2.35428 A49 2.02579 0.00002 0.00000 0.00011 0.00015 2.02594 D1 -1.18777 -0.00013 0.00000 -0.00278 -0.00274 -1.19051 D2 0.56112 0.00010 0.00000 0.01234 0.01226 0.57338 D3 -2.94521 0.00003 0.00000 0.00018 0.00017 -2.94504 D4 1.78562 -0.00018 0.00000 -0.00396 -0.00391 1.78171 D5 -2.74868 0.00004 0.00000 0.01116 0.01109 -2.73759 D6 0.02818 -0.00002 0.00000 -0.00100 -0.00101 0.02717 D7 -0.03888 0.00013 0.00000 0.01159 0.01158 -0.02729 D8 2.94212 0.00003 0.00000 0.00862 0.00862 2.95074 D9 -3.01295 0.00019 0.00000 0.01282 0.01280 -3.00015 D10 -0.03196 0.00009 0.00000 0.00985 0.00984 -0.02212 D11 1.13229 -0.00008 0.00000 -0.02120 -0.02119 1.11110 D12 3.07555 -0.00028 0.00000 -0.02383 -0.02389 3.05166 D13 -1.09038 -0.00032 0.00000 -0.02630 -0.02632 -1.11670 D14 -0.98678 -0.00007 0.00000 -0.01877 -0.01866 -1.00544 D15 0.95648 -0.00027 0.00000 -0.02140 -0.02137 0.93511 D16 3.07374 -0.00031 0.00000 -0.02387 -0.02380 3.04994 D17 -3.03431 -0.00021 0.00000 -0.02258 -0.02253 -3.05684 D18 -1.09105 -0.00040 0.00000 -0.02521 -0.02524 -1.11629 D19 1.02620 -0.00045 0.00000 -0.02768 -0.02766 0.99854 D20 -0.41270 -0.00037 0.00000 -0.04563 -0.04563 -0.45833 D21 1.70902 -0.00036 0.00000 -0.04954 -0.04955 1.65948 D22 -2.56436 -0.00036 0.00000 -0.04980 -0.04975 -2.61411 D23 1.27180 -0.00031 0.00000 -0.03367 -0.03374 1.23806 D24 -2.88966 -0.00030 0.00000 -0.03758 -0.03766 -2.92732 D25 -0.87986 -0.00031 0.00000 -0.03784 -0.03786 -0.91772 D26 3.07556 -0.00026 0.00000 -0.03335 -0.03337 3.04220 D27 -1.08590 -0.00025 0.00000 -0.03726 -0.03728 -1.12318 D28 0.92390 -0.00026 0.00000 -0.03752 -0.03749 0.88642 D29 -0.11553 0.00016 0.00000 0.02606 0.02607 -0.08947 D30 1.81055 -0.00058 0.00000 0.00126 0.00126 1.81181 D31 -1.88305 -0.00014 0.00000 0.01622 0.01624 -1.86680 D32 -1.96980 0.00078 0.00000 0.03474 0.03475 -1.93504 D33 -0.04371 0.00005 0.00000 0.00994 0.00994 -0.03377 D34 2.54588 0.00049 0.00000 0.02490 0.02493 2.57081 D35 1.67461 0.00040 0.00000 0.02875 0.02873 1.70335 D36 -2.68248 -0.00033 0.00000 0.00394 0.00392 -2.67856 D37 -0.09290 0.00011 0.00000 0.01890 0.01891 -0.07399 D38 -1.93628 0.00049 0.00000 0.01057 0.01068 -1.92560 D39 1.18053 0.00064 0.00000 0.02170 0.02179 1.20232 D40 -0.00674 0.00028 0.00000 0.01281 0.01279 0.00605 D41 3.11008 0.00043 0.00000 0.02394 0.02389 3.13397 D42 2.66097 0.00070 0.00000 0.02028 0.02029 2.68126 D43 -0.50540 0.00085 0.00000 0.03141 0.03140 -0.47400 D44 1.20675 0.00002 0.00000 -0.00363 -0.00367 1.20309 D45 -0.60290 -0.00009 0.00000 -0.00242 -0.00238 -0.60528 D46 2.96215 -0.00013 0.00000 -0.00409 -0.00408 2.95807 D47 -1.77316 0.00011 0.00000 -0.00080 -0.00085 -1.77401 D48 2.70037 0.00001 0.00000 0.00040 0.00044 2.70081 D49 -0.01777 -0.00004 0.00000 -0.00126 -0.00126 -0.01903 D50 -0.93670 -0.00018 0.00000 -0.02248 -0.02247 -0.95917 D51 1.15605 -0.00012 0.00000 -0.01765 -0.01774 1.13831 D52 -3.06317 -0.00005 0.00000 -0.01878 -0.01880 -3.08197 D53 -2.90759 0.00008 0.00000 -0.01250 -0.01249 -2.92008 D54 -0.81484 0.00013 0.00000 -0.00767 -0.00776 -0.82260 D55 1.24913 0.00020 0.00000 -0.00880 -0.00882 1.24031 D56 1.27362 0.00009 0.00000 -0.01390 -0.01386 1.25976 D57 -2.91682 0.00014 0.00000 -0.00907 -0.00913 -2.92594 D58 -0.85285 0.00022 0.00000 -0.01020 -0.01019 -0.86304 D59 0.08059 -0.00036 0.00000 -0.02957 -0.02956 0.05103 D60 -3.03001 -0.00057 0.00000 -0.04343 -0.04340 -3.07341 D61 2.07253 -0.00066 0.00000 -0.04238 -0.04246 2.03007 D62 -1.03806 -0.00087 0.00000 -0.05624 -0.05630 -1.09436 D63 -2.54286 -0.00084 0.00000 -0.04531 -0.04530 -2.58816 D64 0.62973 -0.00105 0.00000 -0.05916 -0.05915 0.57058 D65 0.70226 -0.00020 0.00000 -0.03208 -0.03210 0.67016 D66 2.86981 -0.00022 0.00000 -0.03268 -0.03274 2.83707 D67 -1.39197 -0.00023 0.00000 -0.03537 -0.03537 -1.42734 D68 -1.03613 -0.00020 0.00000 -0.03239 -0.03237 -1.06850 D69 1.13142 -0.00022 0.00000 -0.03300 -0.03301 1.09841 D70 -3.13036 -0.00023 0.00000 -0.03568 -0.03564 3.11718 D71 -2.84221 -0.00020 0.00000 -0.03130 -0.03129 -2.87350 D72 -0.67465 -0.00022 0.00000 -0.03191 -0.03193 -0.70659 D73 1.34675 -0.00023 0.00000 -0.03459 -0.03456 1.31219 D74 -0.19343 0.00040 0.00000 0.05222 0.05222 -0.14120 D75 -2.36420 0.00038 0.00000 0.05352 0.05355 -2.31065 D76 1.87794 0.00043 0.00000 0.05658 0.05655 1.93450 D77 -2.30334 0.00044 0.00000 0.05806 0.05809 -2.24524 D78 1.80908 0.00041 0.00000 0.05936 0.05942 1.86850 D79 -0.23196 0.00046 0.00000 0.06242 0.06242 -0.16954 D80 1.95843 0.00050 0.00000 0.05694 0.05690 2.01533 D81 -0.21234 0.00048 0.00000 0.05824 0.05823 -0.15411 D82 -2.25338 0.00052 0.00000 0.06130 0.06123 -2.19215 D83 0.05743 -0.00051 0.00000 -0.03140 -0.03137 0.02607 D84 -3.06465 -0.00063 0.00000 -0.04014 -0.04010 -3.10475 D85 -0.08481 0.00054 0.00000 0.03763 0.03760 -0.04721 D86 3.03236 0.00071 0.00000 0.04852 0.04849 3.08085 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.110909 0.001800 NO RMS Displacement 0.026521 0.001200 NO Predicted change in Energy=-7.847832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589215 -0.774274 1.679560 2 6 0 1.294132 -1.371635 0.456537 3 6 0 -0.774060 -0.668656 0.536041 4 6 0 1.605451 0.621639 1.749552 5 6 0 -0.719984 0.739642 0.503744 6 6 0 1.357222 1.338866 0.580061 7 6 0 1.701211 -0.722581 -0.821258 8 6 0 1.839028 0.789149 -0.718144 9 6 0 -1.238018 -1.120495 -0.802349 10 8 0 -1.448197 0.009077 -1.619654 11 6 0 -1.106173 1.154712 -0.873438 12 8 0 -1.170792 2.219814 -1.465761 13 8 0 -1.452257 -2.204891 -1.319704 14 1 0 1.647251 -1.376291 2.598021 15 1 0 1.089362 -2.453102 0.396303 16 1 0 1.655359 1.128918 2.723543 17 1 0 2.686840 -1.165749 -1.136083 18 1 0 0.970101 -0.984927 -1.634548 19 1 0 1.308904 1.285621 -1.575096 20 1 0 2.927365 1.066255 -0.806908 21 1 0 1.188250 2.427266 0.611067 22 1 0 -0.954002 -1.279976 1.423203 23 1 0 -0.916078 1.401888 1.351389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392731 0.000000 3 C 2.627520 2.185845 0.000000 4 C 1.397761 2.396237 2.966402 0.000000 5 C 3.001148 2.918284 1.409706 2.640759 0.000000 6 C 2.393341 2.714047 2.928216 1.394181 2.163257 7 C 2.503859 1.489881 2.823497 2.902613 3.123446 8 C 2.873271 2.519082 3.244442 2.484380 2.836195 9 C 3.777961 2.838952 1.486844 4.199112 2.331169 10 O 4.552398 3.706387 2.358137 4.588197 2.360686 11 C 4.183767 3.729977 2.328434 3.810138 1.489314 12 O 5.145410 4.761258 3.536647 4.538714 2.504613 13 O 4.504754 3.375204 2.502750 5.172928 3.539980 14 H 1.099711 2.170408 3.258106 2.171030 3.803547 15 H 2.171420 1.102330 2.583818 3.398774 3.671361 16 H 2.171731 3.394491 3.730752 1.099309 3.274340 17 H 3.047274 2.125667 3.875684 3.562450 4.233910 18 H 3.378015 2.151086 2.802424 3.799586 3.225340 19 H 3.861933 3.344960 3.551737 3.403248 2.955682 20 H 3.370567 3.194848 4.302788 2.912152 3.889427 21 H 3.398869 3.803516 3.666200 2.174969 2.549696 22 H 2.605649 2.448867 1.092312 3.205221 2.231373 23 H 3.334647 3.657624 2.229824 2.669350 1.093400 6 7 8 9 10 6 C 0.000000 7 C 2.516265 0.000000 8 C 1.489853 1.521497 0.000000 9 C 3.833378 2.966102 3.622436 0.000000 10 O 3.804926 3.330395 3.496725 1.409998 0.000000 11 C 2.866163 3.377627 2.971862 2.280132 1.409361 12 O 3.369319 4.161908 3.415370 3.406214 2.233381 13 O 4.905150 3.519951 4.489845 1.220438 2.234198 14 H 3.395344 3.481626 3.965207 4.466847 5.412008 15 H 3.805856 2.202617 3.509442 2.937568 4.070088 16 H 2.174277 3.999471 3.463292 5.085608 5.454308 17 H 3.314533 1.125600 2.171424 3.939281 4.325805 18 H 3.233322 1.124627 2.177654 2.363625 2.614658 19 H 2.156356 2.180608 1.123335 3.587944 3.038611 20 H 2.112664 2.168777 1.126563 4.704499 4.574246 21 H 1.101874 3.498031 2.207655 4.524502 4.215994 22 H 3.593185 3.521144 4.082605 2.249262 3.341387 23 H 2.401419 4.010482 3.499861 3.332363 3.324180 11 12 13 14 15 11 C 0.000000 12 O 1.220436 0.000000 13 O 3.406738 4.436053 0.000000 14 H 5.102779 6.114545 5.063803 0.000000 15 H 4.410096 5.514682 3.076705 2.513628 0.000000 16 H 4.534865 5.169860 6.092570 2.508365 4.308975 17 H 4.454264 5.143155 4.271493 3.881831 2.560747 18 H 3.077054 3.857756 2.730432 4.304223 2.508808 19 H 2.518344 2.652086 4.457904 4.961367 4.232336 20 H 4.035057 4.308094 5.490396 4.381583 4.148717 21 H 3.014552 3.149814 5.670717 4.315752 4.886092 22 H 3.350436 4.543307 2.937220 2.855869 2.570230 23 H 2.246572 2.944523 4.520075 3.980330 4.449149 16 17 18 19 20 16 H 0.000000 17 H 4.607186 0.000000 18 H 4.891919 1.796762 0.000000 19 H 4.315424 2.846165 2.296456 0.000000 20 H 3.753134 2.268932 2.953509 1.804896 0.000000 21 H 2.523184 4.267090 4.090652 2.469254 2.624409 22 H 3.781854 4.451822 3.624785 4.548937 5.054029 23 H 2.927390 5.075558 4.262672 3.678094 4.420741 21 22 23 21 H 0.000000 22 H 4.358033 0.000000 23 H 2.455132 2.683093 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249619 -0.895823 -0.589812 2 6 0 -1.273545 -1.399876 0.266290 3 6 0 0.329926 -0.740430 -1.064849 4 6 0 -2.349433 0.490312 -0.739497 5 6 0 0.259134 0.666748 -1.110788 6 6 0 -1.485625 1.293146 0.004165 7 6 0 -0.874064 -0.645376 1.487309 8 6 0 -1.095457 0.855646 1.373846 9 6 0 1.505575 -1.093201 -0.225739 10 8 0 2.118419 0.093534 0.226121 11 6 0 1.366321 1.182438 -0.258582 12 8 0 1.731465 2.289649 0.102274 13 8 0 2.017969 -2.136935 0.145127 14 1 0 -2.815990 -1.567262 -1.251444 15 1 0 -1.037212 -2.476545 0.274163 16 1 0 -2.978058 0.920049 -1.532364 17 1 0 -1.472143 -1.045627 2.352801 18 1 0 0.203306 -0.855160 1.732361 19 1 0 -0.179837 1.409052 1.716285 20 1 0 -1.932838 1.157253 2.064477 21 1 0 -1.402684 2.372705 -0.200283 22 1 0 -0.025254 -1.422701 -1.840414 23 1 0 -0.101386 1.256741 -1.957816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234531 0.8751679 0.6717838 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2014457650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.497065723539E-01 A.U. after 15 cycles Convg = 0.3193D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.81D-03 Max=1.25D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.09D-03 Max=5.13D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.18D-04 Max=5.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.94D-05 Max=1.04D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.61D-05 Max=2.20D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.37D-06 Max=4.83D-05 LinEq1: Iter= 8 NonCon= 54 RMS=7.14D-07 Max=9.34D-06 LinEq1: Iter= 9 NonCon= 9 RMS=1.41D-07 Max=1.60D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.63D-08 Max=2.44D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.66D-09 Max=4.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000433860 -0.000049557 -0.000025251 2 6 -0.000386373 0.000180516 -0.000544655 3 6 -0.000961000 0.000320567 0.000769295 4 6 -0.000115732 -0.000046317 -0.000029126 5 6 -0.001687037 0.000006469 0.001014596 6 6 0.000487477 -0.000289084 -0.000319747 7 6 -0.000000975 -0.000154394 -0.000121681 8 6 -0.000029673 -0.000005077 0.000002992 9 6 0.000903861 -0.000035123 -0.000283320 10 8 0.001317233 -0.000111260 -0.000696846 11 6 0.001018480 0.000080185 -0.000237248 12 8 -0.001094746 0.000159778 0.000335901 13 8 -0.000817008 0.000014031 0.000274467 14 1 -0.000137818 0.000005439 0.000010473 15 1 -0.000314489 0.000036193 0.000312177 16 1 0.000028766 0.000003155 -0.000003212 17 1 0.000291076 0.000188731 0.000656028 18 1 0.000623708 -0.000237185 -0.000448924 19 1 -0.000542257 -0.000191685 0.000235872 20 1 -0.000127025 0.000259107 -0.000646077 21 1 0.000185927 0.000028112 0.000181814 22 1 0.000199853 -0.000492152 -0.000315703 23 1 0.000723891 0.000329552 -0.000121826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687037 RMS 0.000486845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000628035 RMS 0.000186463 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06846 0.00190 0.00406 0.00793 0.00846 Eigenvalues --- 0.01153 0.01202 0.01254 0.01802 0.01809 Eigenvalues --- 0.02283 0.02487 0.02723 0.03305 0.03331 Eigenvalues --- 0.03479 0.03517 0.03665 0.03755 0.03823 Eigenvalues --- 0.03875 0.04431 0.04939 0.04996 0.06282 Eigenvalues --- 0.06332 0.07101 0.07696 0.07895 0.08494 Eigenvalues --- 0.09242 0.11051 0.11099 0.11608 0.11863 Eigenvalues --- 0.13351 0.14423 0.16786 0.17338 0.25756 Eigenvalues --- 0.30816 0.31447 0.31638 0.32122 0.33634 Eigenvalues --- 0.34262 0.35220 0.35324 0.35693 0.36330 Eigenvalues --- 0.37242 0.38086 0.38871 0.39442 0.40187 Eigenvalues --- 0.40659 0.43445 0.50192 0.53451 0.61028 Eigenvalues --- 0.67500 1.17582 1.185241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 D34 R10 1 0.57879 0.55738 -0.14822 0.14376 -0.13151 R2 R1 D36 D63 D45 1 0.13000 -0.12900 -0.12749 -0.11863 0.11594 RFO step: Lambda0=1.499008684D-06 Lambda=-1.03126175D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.02831115 RMS(Int)= 0.00041202 Iteration 2 RMS(Cart)= 0.00051002 RMS(Int)= 0.00008269 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63188 0.00002 0.00000 0.00124 0.00127 2.63315 R2 2.64139 0.00001 0.00000 -0.00102 -0.00095 2.64044 R3 2.07815 0.00000 0.00000 -0.00015 -0.00015 2.07801 R4 4.13065 0.00012 0.00000 -0.01058 -0.01060 4.12005 R5 2.81547 0.00012 0.00000 -0.00030 -0.00032 2.81515 R6 2.08310 0.00001 0.00000 0.00001 0.00001 2.08311 R7 2.66396 0.00007 0.00000 0.00026 0.00023 2.66419 R8 2.80973 0.00008 0.00000 0.00075 0.00076 2.81049 R9 2.06417 -0.00001 0.00000 0.00005 0.00005 2.06422 R10 2.63462 0.00000 0.00000 0.00032 0.00036 2.63498 R11 2.07739 0.00000 0.00000 0.00013 0.00013 2.07753 R12 4.08796 0.00017 0.00000 0.00241 0.00240 4.09036 R13 2.81440 0.00009 0.00000 -0.00057 -0.00058 2.81382 R14 2.06623 -0.00002 0.00000 -0.00064 -0.00064 2.06559 R15 2.81541 0.00014 0.00000 -0.00019 -0.00018 2.81523 R16 2.08224 0.00000 0.00000 0.00037 0.00037 2.08261 R17 2.87521 0.00000 0.00000 0.00071 0.00068 2.87590 R18 2.12708 0.00000 0.00000 0.00048 0.00048 2.12756 R19 2.12524 -0.00003 0.00000 -0.00034 -0.00034 2.12489 R20 2.12280 -0.00001 0.00000 0.00057 0.00057 2.12337 R21 2.12890 -0.00001 0.00000 -0.00026 -0.00026 2.12863 R22 2.66451 0.00018 0.00000 -0.00024 -0.00024 2.66427 R23 2.30629 0.00001 0.00000 0.00012 0.00012 2.30641 R24 2.66331 0.00018 0.00000 -0.00014 -0.00015 2.66316 R25 2.30629 0.00003 0.00000 0.00016 0.00016 2.30645 A1 2.06551 -0.00001 0.00000 -0.00158 -0.00170 2.06381 A2 2.10574 0.00000 0.00000 0.00069 0.00075 2.10649 A3 2.09934 0.00000 0.00000 0.00082 0.00089 2.10022 A4 1.60139 -0.00005 0.00000 0.00633 0.00636 1.60775 A5 2.10412 -0.00004 0.00000 -0.00522 -0.00540 2.09873 A6 2.10382 -0.00005 0.00000 -0.00083 -0.00079 2.10302 A7 1.72097 0.00017 0.00000 0.00911 0.00904 1.73001 A8 1.71302 -0.00006 0.00000 -0.00470 -0.00465 1.70836 A9 2.01672 0.00006 0.00000 0.00205 0.00212 2.01884 A10 1.85892 0.00001 0.00000 0.00646 0.00625 1.86517 A11 1.73632 -0.00028 0.00000 -0.00365 -0.00355 1.73278 A12 1.57622 0.00004 0.00000 -0.00434 -0.00427 1.57195 A13 1.87018 0.00000 0.00000 -0.00093 -0.00094 1.86925 A14 2.19447 0.00010 0.00000 0.00272 0.00277 2.19725 A15 2.10553 -0.00001 0.00000 -0.00101 -0.00104 2.10450 A16 2.05974 0.00001 0.00000 0.00060 0.00050 2.06023 A17 2.10103 0.00000 0.00000 0.00022 0.00027 2.10130 A18 2.11053 -0.00002 0.00000 -0.00113 -0.00108 2.10944 A19 1.88888 -0.00004 0.00000 -0.00455 -0.00478 1.88411 A20 1.86467 0.00003 0.00000 0.00099 0.00086 1.86553 A21 2.19005 0.00011 0.00000 0.00429 0.00434 2.19439 A22 1.77666 -0.00034 0.00000 -0.01708 -0.01699 1.75967 A23 1.54788 0.00010 0.00000 0.00675 0.00685 1.55473 A24 2.09620 -0.00001 0.00000 0.00186 0.00185 2.09805 A25 1.62888 -0.00006 0.00000 -0.00212 -0.00211 1.62677 A26 2.07549 0.00002 0.00000 0.00540 0.00529 2.08078 A27 2.10814 -0.00006 0.00000 -0.00274 -0.00271 2.10543 A28 1.74932 0.00009 0.00000 -0.00276 -0.00283 1.74650 A29 1.69850 -0.00004 0.00000 0.00096 0.00100 1.69950 A30 2.02481 0.00004 0.00000 -0.00107 -0.00100 2.02381 A31 1.98173 0.00000 0.00000 0.00066 0.00021 1.98195 A32 1.88348 -0.00003 0.00000 -0.00447 -0.00434 1.87914 A33 1.91875 0.00008 0.00000 0.00204 0.00218 1.92093 A34 1.90798 0.00001 0.00000 -0.00120 -0.00105 1.90693 A35 1.91736 -0.00005 0.00000 0.00124 0.00135 1.91871 A36 1.84953 -0.00001 0.00000 0.00167 0.00161 1.85114 A37 1.97835 -0.00002 0.00000 0.00190 0.00148 1.97983 A38 1.92735 0.00005 0.00000 -0.00160 -0.00146 1.92589 A39 1.86535 0.00002 0.00000 0.00255 0.00267 1.86802 A40 1.92269 -0.00003 0.00000 -0.00084 -0.00072 1.92197 A41 1.90346 0.00001 0.00000 0.00054 0.00066 1.90412 A42 1.86198 -0.00003 0.00000 -0.00271 -0.00277 1.85921 A43 1.90164 0.00002 0.00000 0.00081 0.00073 1.90236 A44 2.35516 -0.00002 0.00000 -0.00070 -0.00067 2.35450 A45 2.02632 0.00000 0.00000 -0.00003 0.00000 2.02632 A46 1.88402 -0.00005 0.00000 0.00006 -0.00010 1.88391 A47 1.90285 0.00001 0.00000 0.00068 0.00056 1.90341 A48 2.35428 -0.00002 0.00000 -0.00069 -0.00065 2.35363 A49 2.02594 0.00001 0.00000 0.00014 0.00018 2.02612 D1 -1.19051 -0.00009 0.00000 -0.00248 -0.00241 -1.19292 D2 0.57338 0.00008 0.00000 0.01126 0.01118 0.58456 D3 -2.94504 0.00002 0.00000 -0.00070 -0.00071 -2.94575 D4 1.78171 -0.00012 0.00000 -0.00285 -0.00278 1.77893 D5 -2.73759 0.00005 0.00000 0.01089 0.01081 -2.72678 D6 0.02717 -0.00001 0.00000 -0.00106 -0.00107 0.02610 D7 -0.02729 0.00008 0.00000 0.01109 0.01108 -0.01621 D8 2.95074 0.00003 0.00000 0.00883 0.00882 2.95956 D9 -3.00015 0.00011 0.00000 0.01146 0.01146 -2.98869 D10 -0.02212 0.00006 0.00000 0.00921 0.00920 -0.01292 D11 1.11110 -0.00008 0.00000 -0.02592 -0.02592 1.08518 D12 3.05166 -0.00018 0.00000 -0.02642 -0.02647 3.02518 D13 -1.11670 -0.00021 0.00000 -0.02871 -0.02873 -1.14543 D14 -1.00544 -0.00005 0.00000 -0.02300 -0.02291 -1.02835 D15 0.93511 -0.00015 0.00000 -0.02350 -0.02346 0.91165 D16 3.04994 -0.00018 0.00000 -0.02579 -0.02572 3.02422 D17 -3.05684 -0.00014 0.00000 -0.02616 -0.02613 -3.08297 D18 -1.11629 -0.00024 0.00000 -0.02667 -0.02668 -1.14297 D19 0.99854 -0.00027 0.00000 -0.02895 -0.02894 0.96960 D20 -0.45833 -0.00027 0.00000 -0.04574 -0.04573 -0.50406 D21 1.65948 -0.00027 0.00000 -0.04999 -0.04998 1.60949 D22 -2.61411 -0.00026 0.00000 -0.04940 -0.04932 -2.66343 D23 1.23806 -0.00023 0.00000 -0.03385 -0.03395 1.20411 D24 -2.92732 -0.00024 0.00000 -0.03810 -0.03820 -2.96552 D25 -0.91772 -0.00023 0.00000 -0.03750 -0.03754 -0.95526 D26 3.04220 -0.00019 0.00000 -0.03386 -0.03389 3.00830 D27 -1.12318 -0.00019 0.00000 -0.03811 -0.03814 -1.16133 D28 0.88642 -0.00018 0.00000 -0.03751 -0.03748 0.84893 D29 -0.08947 0.00013 0.00000 0.03127 0.03128 -0.05819 D30 1.81181 -0.00026 0.00000 0.01030 0.01032 1.82213 D31 -1.86680 -0.00002 0.00000 0.02389 0.02394 -1.84286 D32 -1.93504 0.00044 0.00000 0.03311 0.03310 -1.90195 D33 -0.03377 0.00005 0.00000 0.01214 0.01214 -0.02162 D34 2.57081 0.00029 0.00000 0.02573 0.02576 2.59657 D35 1.70335 0.00024 0.00000 0.03202 0.03198 1.73533 D36 -2.67856 -0.00014 0.00000 0.01105 0.01103 -2.66753 D37 -0.07399 0.00009 0.00000 0.02464 0.02465 -0.04934 D38 -1.92560 0.00025 0.00000 0.00089 0.00106 -1.92454 D39 1.20232 0.00036 0.00000 0.00917 0.00931 1.21163 D40 0.00605 0.00016 0.00000 0.00620 0.00618 0.01222 D41 3.13397 0.00026 0.00000 0.01449 0.01442 -3.13479 D42 2.68126 0.00037 0.00000 0.00850 0.00852 2.68978 D43 -0.47400 0.00048 0.00000 0.01678 0.01677 -0.45724 D44 1.20309 0.00002 0.00000 -0.00301 -0.00308 1.20001 D45 -0.60528 -0.00005 0.00000 0.00037 0.00042 -0.60486 D46 2.95807 -0.00007 0.00000 -0.00366 -0.00366 2.95441 D47 -1.77401 0.00007 0.00000 -0.00088 -0.00094 -1.77496 D48 2.70081 -0.00001 0.00000 0.00251 0.00256 2.70336 D49 -0.01903 -0.00002 0.00000 -0.00153 -0.00152 -0.02055 D50 -0.95917 -0.00013 0.00000 -0.02694 -0.02690 -0.98607 D51 1.13831 -0.00011 0.00000 -0.02236 -0.02244 1.11587 D52 -3.08197 -0.00006 0.00000 -0.02389 -0.02390 -3.10587 D53 -2.92008 -0.00001 0.00000 -0.01884 -0.01882 -2.93890 D54 -0.82260 0.00002 0.00000 -0.01427 -0.01436 -0.83696 D55 1.24031 0.00007 0.00000 -0.01580 -0.01581 1.22449 D56 1.25976 0.00001 0.00000 -0.02065 -0.02060 1.23916 D57 -2.92594 0.00004 0.00000 -0.01608 -0.01614 -2.94209 D58 -0.86304 0.00009 0.00000 -0.01760 -0.01760 -0.88064 D59 0.05103 -0.00025 0.00000 -0.02672 -0.02670 0.02433 D60 -3.07341 -0.00037 0.00000 -0.03689 -0.03684 -3.11025 D61 2.03007 -0.00042 0.00000 -0.03856 -0.03870 1.99137 D62 -1.09436 -0.00054 0.00000 -0.04873 -0.04884 -1.14321 D63 -2.58816 -0.00051 0.00000 -0.04035 -0.04036 -2.62852 D64 0.57058 -0.00063 0.00000 -0.05052 -0.05050 0.52009 D65 0.67016 -0.00016 0.00000 -0.03578 -0.03579 0.63437 D66 2.83707 -0.00018 0.00000 -0.03671 -0.03678 2.80029 D67 -1.42734 -0.00017 0.00000 -0.03932 -0.03933 -1.46667 D68 -1.06850 -0.00014 0.00000 -0.03315 -0.03308 -1.10158 D69 1.09841 -0.00016 0.00000 -0.03408 -0.03407 1.06434 D70 3.11718 -0.00016 0.00000 -0.03669 -0.03661 3.08057 D71 -2.87350 -0.00016 0.00000 -0.03242 -0.03240 -2.90590 D72 -0.70659 -0.00018 0.00000 -0.03336 -0.03338 -0.73997 D73 1.31219 -0.00018 0.00000 -0.03597 -0.03593 1.27626 D74 -0.14120 0.00030 0.00000 0.05448 0.05448 -0.08672 D75 -2.31065 0.00027 0.00000 0.05582 0.05587 -2.25478 D76 1.93450 0.00032 0.00000 0.05926 0.05924 1.99374 D77 -2.24524 0.00033 0.00000 0.06060 0.06062 -2.18462 D78 1.86850 0.00030 0.00000 0.06195 0.06201 1.93051 D79 -0.16954 0.00035 0.00000 0.06539 0.06538 -0.10416 D80 2.01533 0.00036 0.00000 0.05857 0.05852 2.07386 D81 -0.15411 0.00033 0.00000 0.05992 0.05991 -0.09420 D82 -2.19215 0.00038 0.00000 0.06336 0.06329 -2.12887 D83 0.02607 -0.00031 0.00000 -0.02301 -0.02296 0.00310 D84 -3.10475 -0.00039 0.00000 -0.02953 -0.02946 -3.13421 D85 -0.04721 0.00035 0.00000 0.03063 0.03058 -0.01664 D86 3.08085 0.00044 0.00000 0.03864 0.03857 3.11942 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.109833 0.001800 NO RMS Displacement 0.028293 0.001200 NO Predicted change in Energy=-4.654466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585336 -0.770903 1.685919 2 6 0 1.286473 -1.376234 0.466975 3 6 0 -0.775066 -0.669413 0.529350 4 6 0 1.611526 0.624976 1.742246 5 6 0 -0.724903 0.739488 0.519483 6 6 0 1.355994 1.333311 0.568688 7 6 0 1.715083 -0.741891 -0.810970 8 6 0 1.817099 0.774544 -0.733055 9 6 0 -1.217538 -1.100729 -0.823457 10 8 0 -1.410929 0.040373 -1.628577 11 6 0 -1.107954 1.176340 -0.851494 12 8 0 -1.203693 2.254087 -1.416261 13 8 0 -1.432525 -2.177106 -1.357134 14 1 0 1.637995 -1.365075 2.609705 15 1 0 1.074333 -2.456769 0.416140 16 1 0 1.672741 1.141543 2.710774 17 1 0 2.720809 -1.168219 -1.083573 18 1 0 1.016643 -1.036977 -1.641321 19 1 0 1.250783 1.244194 -1.582334 20 1 0 2.894366 1.078440 -0.859451 21 1 0 1.191624 2.422740 0.594848 22 1 0 -0.965266 -1.297355 1.402688 23 1 0 -0.912801 1.390903 1.376886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393402 0.000000 3 C 2.630485 2.180236 0.000000 4 C 1.397260 2.395165 2.973614 0.000000 5 C 2.996508 2.919704 1.409829 2.639539 0.000000 6 C 2.393432 2.712345 2.924700 1.394372 2.164528 7 C 2.500426 1.489711 2.828878 2.897923 3.149305 8 C 2.879853 2.519421 3.224592 2.488322 2.834053 9 C 3.776487 2.830405 1.487246 4.191001 2.330788 10 O 4.541108 3.697850 2.358976 4.565024 2.360838 11 C 4.181391 3.739957 2.329023 3.798297 1.489008 12 O 5.152938 4.788187 3.537792 4.533831 2.504068 13 O 4.510550 3.370715 2.502840 5.169532 3.539624 14 H 1.099634 2.171401 3.261086 2.171057 3.792295 15 H 2.171545 1.102335 2.574438 3.397688 3.669331 16 H 2.171501 3.394560 3.745655 1.099379 3.272935 17 H 3.019478 2.122449 3.882199 3.525806 4.252302 18 H 3.385961 2.152398 2.838509 3.816346 3.295131 19 H 3.854091 3.326798 3.496450 3.400940 2.928429 20 H 3.407717 3.220272 4.295170 2.936006 3.887860 21 H 3.397764 3.802309 3.665184 2.173659 2.551880 22 H 2.619722 2.439694 1.092340 3.232726 2.233060 23 H 3.318071 3.649903 2.232083 2.663149 1.093063 6 7 8 9 10 6 C 0.000000 7 C 2.517710 0.000000 8 C 1.489756 1.521859 0.000000 9 C 3.806006 2.954520 3.568451 0.000000 10 O 3.762383 3.324511 3.429451 1.409869 0.000000 11 C 2.848262 3.413326 2.954895 2.279876 1.409281 12 O 3.367469 4.226288 3.432346 3.406816 2.233507 13 O 4.879309 3.502224 4.434159 1.220499 2.234135 14 H 3.395079 3.477832 3.972920 4.473315 5.406871 15 H 3.803592 2.203897 3.509093 2.937366 4.073465 16 H 2.173852 3.993970 3.466336 5.086480 5.436135 17 H 3.293986 1.125857 2.171148 3.947505 4.339238 18 H 3.258461 1.124446 2.178827 2.380027 2.655927 19 H 2.155436 2.180621 1.123636 3.488146 2.921649 20 H 2.114504 2.169485 1.126425 4.653797 4.494964 21 H 1.102070 3.502174 2.207056 4.497831 4.170441 22 H 3.606135 3.520382 4.073784 2.249005 3.343157 23 H 2.409135 4.030050 3.504868 3.338054 3.332398 11 12 13 14 15 11 C 0.000000 12 O 1.220519 0.000000 13 O 3.406849 4.437491 0.000000 14 H 5.096952 6.114076 5.081663 0.000000 15 H 4.423658 5.544299 3.083350 2.514208 0.000000 16 H 4.519206 5.152091 6.099507 2.508895 4.309442 17 H 4.495581 5.217717 4.282858 3.853770 2.573010 18 H 3.168045 3.976385 2.716446 4.308706 2.500456 19 H 2.470298 2.659307 4.353865 4.952919 4.209769 20 H 4.003525 4.299566 5.437670 4.425413 4.175806 21 H 2.988892 3.132180 5.644021 4.313518 4.884189 22 H 3.349756 4.540491 2.934094 2.870268 2.545090 23 H 2.247176 2.937921 4.525005 3.952444 4.435800 16 17 18 19 20 16 H 0.000000 17 H 4.564046 0.000000 18 H 4.910921 1.797913 0.000000 19 H 4.315015 2.868706 2.293914 0.000000 20 H 3.773970 2.264471 2.934647 1.803163 0.000000 21 H 2.519937 4.248587 4.123192 2.476407 2.611792 22 H 3.823401 4.448069 3.641668 4.503409 5.065415 23 H 2.920011 5.079969 4.327462 3.668733 4.426438 21 22 23 21 H 0.000000 22 H 4.375373 0.000000 23 H 2.470804 2.688894 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271755 -0.826711 -0.615374 2 6 0 -1.306530 -1.385966 0.219577 3 6 0 0.315437 -0.727883 -1.080261 4 6 0 -2.336523 0.565738 -0.711434 5 6 0 0.270293 0.680920 -1.109438 6 6 0 -1.442833 1.317656 0.050281 7 6 0 -0.902903 -0.688485 1.472512 8 6 0 -1.042515 0.825127 1.398069 9 6 0 1.474300 -1.110772 -0.230359 10 8 0 2.097141 0.059079 0.250524 11 6 0 1.385461 1.167280 -0.250951 12 8 0 1.788081 2.265751 0.096790 13 8 0 1.970843 -2.167891 0.123990 14 1 0 -2.855110 -1.458408 -1.300830 15 1 0 -1.097253 -2.467751 0.186587 16 1 0 -2.961453 1.041784 -1.480510 17 1 0 -1.550633 -1.080622 2.305715 18 1 0 0.153179 -0.963184 1.743822 19 1 0 -0.087597 1.317991 1.726360 20 1 0 -1.839721 1.157715 2.121036 21 1 0 -1.333699 2.401109 -0.119359 22 1 0 -0.041858 -1.396495 -1.866711 23 1 0 -0.088969 1.290924 -1.942272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214908 0.8785985 0.6738699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4125533627 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501708350449E-01 A.U. after 15 cycles Convg = 0.3619D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.63D-03 Max=1.24D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.06D-03 Max=5.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.13D-04 Max=5.61D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.73D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.47D-05 Max=1.61D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.80D-06 Max=3.96D-05 LinEq1: Iter= 8 NonCon= 52 RMS=6.09D-07 Max=8.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=1.31D-07 Max=1.50D-06 LinEq1: Iter= 10 NonCon= 2 RMS=2.48D-08 Max=2.56D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.49D-09 Max=4.19D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000249255 -0.000009292 -0.000012649 2 6 -0.000266983 0.000034908 -0.000236336 3 6 -0.000400955 0.000119648 0.000344979 4 6 -0.000116070 -0.000036997 -0.000009041 5 6 -0.000887444 0.000029522 0.000518346 6 6 0.000304462 -0.000097946 -0.000119160 7 6 0.000029993 -0.000072850 -0.000115740 8 6 0.000005644 -0.000043983 -0.000015963 9 6 0.000434377 -0.000045166 -0.000143202 10 8 0.000648821 -0.000064507 -0.000374427 11 6 0.000456761 0.000155160 -0.000086666 12 8 -0.000573747 0.000047150 0.000174729 13 8 -0.000392643 0.000021427 0.000129334 14 1 -0.000066550 0.000006750 0.000000288 15 1 -0.000187204 0.000027752 0.000164843 16 1 0.000020763 -0.000001604 -0.000006740 17 1 0.000169223 0.000144978 0.000419265 18 1 0.000389297 -0.000124855 -0.000247534 19 1 -0.000312748 -0.000143667 0.000149690 20 1 -0.000096258 0.000141630 -0.000404442 21 1 0.000136001 0.000017909 0.000069114 22 1 0.000045223 -0.000244228 -0.000170093 23 1 0.000410782 0.000138262 -0.000028595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887444 RMS 0.000252629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000316467 RMS 0.000103114 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06861 0.00190 0.00415 0.00800 0.00843 Eigenvalues --- 0.01156 0.01209 0.01261 0.01803 0.01812 Eigenvalues --- 0.02283 0.02491 0.02722 0.03319 0.03361 Eigenvalues --- 0.03484 0.03516 0.03668 0.03768 0.03845 Eigenvalues --- 0.03856 0.04440 0.04953 0.04996 0.06271 Eigenvalues --- 0.06450 0.07133 0.07713 0.07949 0.08452 Eigenvalues --- 0.09240 0.11052 0.11091 0.11603 0.11965 Eigenvalues --- 0.13328 0.14400 0.16811 0.17327 0.25800 Eigenvalues --- 0.30816 0.31433 0.31620 0.32113 0.33633 Eigenvalues --- 0.34291 0.35225 0.35298 0.35696 0.36327 Eigenvalues --- 0.37275 0.38082 0.38889 0.39466 0.40216 Eigenvalues --- 0.40651 0.43479 0.50236 0.53360 0.60995 Eigenvalues --- 0.67512 1.17556 1.184971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 D34 R10 1 0.57551 0.56085 -0.14860 0.14137 -0.13142 D36 R2 R1 D63 D45 1 -0.13078 0.12993 -0.12970 -0.11594 0.11517 RFO step: Lambda0=4.271898852D-07 Lambda=-4.25025963D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.02974239 RMS(Int)= 0.00041774 Iteration 2 RMS(Cart)= 0.00052235 RMS(Int)= 0.00008929 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 0.00001 0.00000 0.00113 0.00117 2.63432 R2 2.64044 -0.00001 0.00000 -0.00072 -0.00063 2.63980 R3 2.07801 -0.00001 0.00000 -0.00017 -0.00017 2.07784 R4 4.12005 0.00007 0.00000 -0.01151 -0.01153 4.10852 R5 2.81515 0.00010 0.00000 -0.00005 -0.00008 2.81507 R6 2.08311 0.00000 0.00000 -0.00007 -0.00007 2.08304 R7 2.66419 0.00009 0.00000 0.00029 0.00024 2.66443 R8 2.81049 0.00006 0.00000 0.00103 0.00104 2.81153 R9 2.06422 0.00000 0.00000 0.00022 0.00022 2.06444 R10 2.63498 -0.00001 0.00000 0.00003 0.00008 2.63506 R11 2.07753 -0.00001 0.00000 0.00013 0.00013 2.07766 R12 4.09036 0.00014 0.00000 0.00580 0.00579 4.09616 R13 2.81382 0.00006 0.00000 -0.00087 -0.00088 2.81294 R14 2.06559 -0.00001 0.00000 -0.00060 -0.00060 2.06499 R15 2.81523 0.00013 0.00000 -0.00006 -0.00006 2.81517 R16 2.08261 0.00000 0.00000 0.00027 0.00027 2.08288 R17 2.87590 -0.00002 0.00000 0.00042 0.00038 2.87628 R18 2.12756 -0.00001 0.00000 0.00041 0.00041 2.12797 R19 2.12489 -0.00003 0.00000 -0.00044 -0.00044 2.12445 R20 2.12337 -0.00002 0.00000 0.00051 0.00051 2.12387 R21 2.12863 -0.00001 0.00000 -0.00029 -0.00029 2.12835 R22 2.66427 0.00011 0.00000 -0.00028 -0.00027 2.66399 R23 2.30641 -0.00001 0.00000 0.00007 0.00007 2.30647 R24 2.66316 0.00014 0.00000 0.00026 0.00026 2.66341 R25 2.30645 0.00001 0.00000 0.00006 0.00006 2.30651 A1 2.06381 0.00000 0.00000 -0.00144 -0.00157 2.06224 A2 2.10649 0.00000 0.00000 0.00078 0.00084 2.10733 A3 2.10022 0.00000 0.00000 0.00069 0.00075 2.10097 A4 1.60775 -0.00004 0.00000 0.00685 0.00686 1.61461 A5 2.09873 -0.00004 0.00000 -0.00577 -0.00593 2.09279 A6 2.10302 -0.00002 0.00000 -0.00029 -0.00025 2.10278 A7 1.73001 0.00013 0.00000 0.00787 0.00779 1.73781 A8 1.70836 -0.00004 0.00000 -0.00406 -0.00399 1.70437 A9 2.01884 0.00004 0.00000 0.00196 0.00203 2.02087 A10 1.86517 0.00001 0.00000 0.00664 0.00637 1.87154 A11 1.73278 -0.00010 0.00000 0.00139 0.00151 1.73428 A12 1.57195 0.00000 0.00000 -0.00490 -0.00480 1.56714 A13 1.86925 0.00000 0.00000 -0.00117 -0.00117 1.86807 A14 2.19725 0.00005 0.00000 0.00137 0.00141 2.19866 A15 2.10450 -0.00001 0.00000 -0.00154 -0.00156 2.10293 A16 2.06023 0.00002 0.00000 0.00082 0.00071 2.06094 A17 2.10130 -0.00001 0.00000 0.00002 0.00007 2.10137 A18 2.10944 -0.00001 0.00000 -0.00109 -0.00104 2.10841 A19 1.88411 -0.00004 0.00000 -0.00519 -0.00547 1.87863 A20 1.86553 0.00002 0.00000 0.00111 0.00102 1.86655 A21 2.19439 0.00005 0.00000 0.00312 0.00316 2.19755 A22 1.75967 -0.00013 0.00000 -0.01474 -0.01463 1.74504 A23 1.55473 0.00005 0.00000 0.00621 0.00633 1.56106 A24 2.09805 -0.00002 0.00000 0.00219 0.00217 2.10022 A25 1.62677 -0.00006 0.00000 -0.00432 -0.00432 1.62245 A26 2.08078 0.00000 0.00000 0.00545 0.00534 2.08612 A27 2.10543 -0.00003 0.00000 -0.00195 -0.00191 2.10352 A28 1.74650 0.00008 0.00000 -0.00297 -0.00305 1.74344 A29 1.69950 -0.00002 0.00000 0.00162 0.00169 1.70120 A30 2.02381 0.00003 0.00000 -0.00119 -0.00113 2.02268 A31 1.98195 0.00001 0.00000 0.00012 -0.00033 1.98162 A32 1.87914 -0.00002 0.00000 -0.00417 -0.00405 1.87509 A33 1.92093 0.00005 0.00000 0.00194 0.00208 1.92301 A34 1.90693 -0.00001 0.00000 -0.00120 -0.00105 1.90588 A35 1.91871 -0.00004 0.00000 0.00105 0.00116 1.91987 A36 1.85114 0.00001 0.00000 0.00228 0.00222 1.85336 A37 1.97983 -0.00002 0.00000 0.00144 0.00101 1.98084 A38 1.92589 0.00005 0.00000 -0.00130 -0.00116 1.92472 A39 1.86802 0.00002 0.00000 0.00291 0.00304 1.87106 A40 1.92197 -0.00003 0.00000 -0.00105 -0.00094 1.92104 A41 1.90412 0.00000 0.00000 0.00058 0.00072 1.90485 A42 1.85921 -0.00002 0.00000 -0.00272 -0.00278 1.85643 A43 1.90236 0.00002 0.00000 0.00065 0.00059 1.90296 A44 2.35450 -0.00001 0.00000 -0.00062 -0.00060 2.35390 A45 2.02632 0.00000 0.00000 -0.00001 0.00001 2.02633 A46 1.88391 -0.00003 0.00000 -0.00018 -0.00027 1.88364 A47 1.90341 0.00000 0.00000 0.00013 0.00005 1.90346 A48 2.35363 -0.00001 0.00000 -0.00023 -0.00020 2.35343 A49 2.02612 0.00001 0.00000 0.00013 0.00017 2.02629 D1 -1.19292 -0.00006 0.00000 -0.00230 -0.00220 -1.19512 D2 0.58456 0.00005 0.00000 0.01011 0.01004 0.59459 D3 -2.94575 0.00000 0.00000 -0.00166 -0.00166 -2.94740 D4 1.77893 -0.00007 0.00000 -0.00208 -0.00200 1.77693 D5 -2.72678 0.00004 0.00000 0.01033 0.01024 -2.71654 D6 0.02610 0.00000 0.00000 -0.00144 -0.00145 0.02465 D7 -0.01621 0.00004 0.00000 0.01053 0.01052 -0.00568 D8 2.95956 0.00003 0.00000 0.00871 0.00870 2.96826 D9 -2.98869 0.00005 0.00000 0.01031 0.01031 -2.97838 D10 -0.01292 0.00003 0.00000 0.00849 0.00848 -0.00444 D11 1.08518 -0.00006 0.00000 -0.02989 -0.02991 1.05527 D12 3.02518 -0.00010 0.00000 -0.02867 -0.02872 2.99647 D13 -1.14543 -0.00012 0.00000 -0.03104 -0.03108 -1.17651 D14 -1.02835 -0.00002 0.00000 -0.02653 -0.02646 -1.05481 D15 0.91165 -0.00006 0.00000 -0.02532 -0.02526 0.88638 D16 3.02422 -0.00008 0.00000 -0.02769 -0.02763 2.99659 D17 -3.08297 -0.00009 0.00000 -0.02943 -0.02942 -3.11239 D18 -1.14297 -0.00013 0.00000 -0.02822 -0.02822 -1.17120 D19 0.96960 -0.00015 0.00000 -0.03059 -0.03059 0.93901 D20 -0.50406 -0.00016 0.00000 -0.04486 -0.04485 -0.54891 D21 1.60949 -0.00018 0.00000 -0.04922 -0.04920 1.56029 D22 -2.66343 -0.00016 0.00000 -0.04781 -0.04773 -2.71116 D23 1.20411 -0.00015 0.00000 -0.03335 -0.03347 1.17064 D24 -2.96552 -0.00016 0.00000 -0.03771 -0.03783 -3.00334 D25 -0.95526 -0.00014 0.00000 -0.03630 -0.03635 -0.99161 D26 3.00830 -0.00011 0.00000 -0.03326 -0.03330 2.97500 D27 -1.16133 -0.00012 0.00000 -0.03762 -0.03766 -1.19898 D28 0.84893 -0.00010 0.00000 -0.03621 -0.03618 0.81275 D29 -0.05819 0.00009 0.00000 0.03563 0.03564 -0.02255 D30 1.82213 -0.00007 0.00000 0.01722 0.01725 1.83939 D31 -1.84286 0.00003 0.00000 0.03007 0.03013 -1.81273 D32 -1.90195 0.00020 0.00000 0.03186 0.03183 -1.87011 D33 -0.02162 0.00004 0.00000 0.01345 0.01345 -0.00817 D34 2.59657 0.00014 0.00000 0.02630 0.02633 2.62290 D35 1.73533 0.00013 0.00000 0.03518 0.03513 1.77046 D36 -2.66753 -0.00003 0.00000 0.01678 0.01675 -2.65078 D37 -0.04934 0.00007 0.00000 0.02962 0.02963 -0.01971 D38 -1.92454 0.00010 0.00000 -0.00680 -0.00659 -1.93113 D39 1.21163 0.00016 0.00000 -0.00084 -0.00066 1.21096 D40 0.01222 0.00006 0.00000 0.00061 0.00058 0.01280 D41 -3.13479 0.00013 0.00000 0.00658 0.00651 -3.12829 D42 2.68978 0.00016 0.00000 -0.00151 -0.00149 2.68829 D43 -0.45724 0.00022 0.00000 0.00446 0.00444 -0.45280 D44 1.20001 0.00003 0.00000 -0.00242 -0.00251 1.19749 D45 -0.60486 -0.00003 0.00000 0.00253 0.00258 -0.60228 D46 2.95441 -0.00003 0.00000 -0.00348 -0.00348 2.95093 D47 -1.77496 0.00005 0.00000 -0.00070 -0.00079 -1.77574 D48 2.70336 -0.00001 0.00000 0.00425 0.00431 2.70767 D49 -0.02055 -0.00002 0.00000 -0.00177 -0.00176 -0.02230 D50 -0.98607 -0.00009 0.00000 -0.03071 -0.03066 -1.01673 D51 1.11587 -0.00009 0.00000 -0.02663 -0.02669 1.08917 D52 -3.10587 -0.00005 0.00000 -0.02816 -0.02815 -3.13402 D53 -2.93890 -0.00004 0.00000 -0.02391 -0.02388 -2.96278 D54 -0.83696 -0.00004 0.00000 -0.01983 -0.01992 -0.85688 D55 1.22449 0.00000 0.00000 -0.02136 -0.02138 1.20312 D56 1.23916 -0.00002 0.00000 -0.02608 -0.02603 1.21313 D57 -2.94209 -0.00002 0.00000 -0.02200 -0.02206 -2.96415 D58 -0.88064 0.00002 0.00000 -0.02352 -0.02352 -0.90415 D59 0.02433 -0.00014 0.00000 -0.02335 -0.02332 0.00101 D60 -3.11025 -0.00020 0.00000 -0.03052 -0.03046 -3.14071 D61 1.99137 -0.00023 0.00000 -0.03471 -0.03490 1.95648 D62 -1.14321 -0.00029 0.00000 -0.04188 -0.04203 -1.18524 D63 -2.62852 -0.00026 0.00000 -0.03571 -0.03572 -2.66424 D64 0.52009 -0.00032 0.00000 -0.04288 -0.04286 0.47723 D65 0.63437 -0.00010 0.00000 -0.03790 -0.03791 0.59646 D66 2.80029 -0.00012 0.00000 -0.03922 -0.03930 2.76100 D67 -1.46667 -0.00011 0.00000 -0.04149 -0.04151 -1.50817 D68 -1.10158 -0.00008 0.00000 -0.03253 -0.03243 -1.13401 D69 1.06434 -0.00009 0.00000 -0.03385 -0.03382 1.03053 D70 3.08057 -0.00008 0.00000 -0.03612 -0.03603 3.04454 D71 -2.90590 -0.00011 0.00000 -0.03243 -0.03239 -2.93829 D72 -0.73997 -0.00012 0.00000 -0.03375 -0.03378 -0.77375 D73 1.27626 -0.00011 0.00000 -0.03602 -0.03599 1.24027 D74 -0.08672 0.00018 0.00000 0.05513 0.05513 -0.03160 D75 -2.25478 0.00016 0.00000 0.05658 0.05664 -2.19814 D76 1.99374 0.00020 0.00000 0.06013 0.06011 2.05385 D77 -2.18462 0.00021 0.00000 0.06121 0.06123 -2.12340 D78 1.93051 0.00018 0.00000 0.06267 0.06274 1.99325 D79 -0.10416 0.00022 0.00000 0.06621 0.06621 -0.03795 D80 2.07386 0.00022 0.00000 0.05856 0.05851 2.13236 D81 -0.09420 0.00020 0.00000 0.06002 0.06002 -0.03418 D82 -2.12887 0.00024 0.00000 0.06356 0.06349 -2.06537 D83 0.00310 -0.00015 0.00000 -0.01531 -0.01524 -0.01214 D84 -3.13421 -0.00020 0.00000 -0.02001 -0.01992 3.12906 D85 -0.01664 0.00018 0.00000 0.02373 0.02366 0.00703 D86 3.11942 0.00023 0.00000 0.02939 0.02930 -3.13447 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.106084 0.001800 NO RMS Displacement 0.029728 0.001200 NO Predicted change in Energy=-2.190390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581114 -0.766134 1.693192 2 6 0 1.280000 -1.381096 0.478924 3 6 0 -0.774538 -0.671105 0.519514 4 6 0 1.617128 0.629726 1.734128 5 6 0 -0.729251 0.738040 0.535075 6 6 0 1.356426 1.327939 0.555602 7 6 0 1.730665 -0.762235 -0.798977 8 6 0 1.796555 0.757557 -0.748323 9 6 0 -1.198554 -1.078441 -0.847172 10 8 0 -1.384817 0.076348 -1.633994 11 6 0 -1.114584 1.199564 -0.826644 12 8 0 -1.239329 2.288835 -1.362992 13 8 0 -1.408506 -2.145429 -1.401391 14 1 0 1.627892 -1.351057 2.623072 15 1 0 1.061447 -2.460737 0.438000 16 1 0 1.688368 1.156439 2.696567 17 1 0 2.754985 -1.169852 -1.028453 18 1 0 1.066134 -1.090330 -1.644321 19 1 0 1.194645 1.197891 -1.589141 20 1 0 2.860879 1.086749 -0.913652 21 1 0 1.196781 2.418360 0.574601 22 1 0 -0.976287 -1.316197 1.377777 23 1 0 -0.907025 1.375434 1.404684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394020 0.000000 3 C 2.633562 2.174135 0.000000 4 C 1.396924 2.394284 2.981194 0.000000 5 C 2.990244 2.920784 1.409958 2.637225 0.000000 6 C 2.393686 2.711197 2.922069 1.394413 2.167592 7 C 2.496655 1.489671 2.832449 2.892588 3.175170 8 C 2.886008 2.519286 3.202969 2.492207 2.833229 9 C 3.778562 2.827253 1.487798 4.184377 2.330333 10 O 4.536153 3.699976 2.359814 4.545564 2.360606 11 C 4.180948 3.754777 2.329630 3.787416 1.488544 12 O 5.160232 4.817476 3.538518 4.528150 2.503559 13 O 4.518487 3.368658 2.503083 5.165988 3.539164 14 H 1.099546 2.172395 3.264807 2.171138 3.778913 15 H 2.171921 1.102299 2.565203 3.397012 3.667178 16 H 2.171302 3.394670 3.761035 1.099450 3.269861 17 H 2.991372 2.119526 3.886191 3.487843 4.269024 18 H 3.392535 2.153707 2.871586 3.830940 3.363943 19 H 3.844536 3.306865 3.437624 3.397855 2.902609 20 H 3.444794 3.244797 4.284890 2.960831 3.887087 21 H 3.397052 3.801572 3.665233 2.172650 2.556294 22 H 2.634835 2.429605 1.092457 3.261810 2.234069 23 H 3.295510 3.638485 2.233697 2.652539 1.092747 6 7 8 9 10 6 C 0.000000 7 C 2.518683 0.000000 8 C 1.489721 1.522063 0.000000 9 C 3.779731 2.946630 3.514447 0.000000 10 O 3.724947 3.332672 3.371882 1.409724 0.000000 11 C 2.834251 3.456134 2.945544 2.279645 1.409416 12 O 3.367829 4.295114 3.455317 3.406800 2.233765 13 O 4.851697 3.482890 4.373356 1.220534 2.234046 14 H 3.394870 3.473859 3.980076 4.483939 5.407080 15 H 3.801961 2.205193 3.507872 2.944488 4.088296 16 H 2.173322 3.987722 3.469593 5.087936 5.418932 17 H 3.271720 1.126074 2.170706 3.958748 4.365507 18 H 3.282066 1.124212 2.179682 2.400916 2.714481 19 H 2.154765 2.180314 1.123906 3.385204 2.813094 20 H 2.116662 2.170087 1.126272 4.601246 4.423318 21 H 1.102210 3.505415 2.206383 4.470647 4.126446 22 H 3.620632 3.517488 4.063177 2.248628 3.343179 23 H 2.417935 4.047612 3.510920 3.343254 3.339083 11 12 13 14 15 11 C 0.000000 12 O 1.220550 0.000000 13 O 3.406715 4.437657 0.000000 14 H 5.091894 6.112159 5.103631 0.000000 15 H 4.442098 5.576341 3.095714 2.515311 0.000000 16 H 4.502379 5.131642 6.106245 2.509301 4.310234 17 H 4.541852 5.294239 4.292492 3.825808 2.585524 18 H 3.266151 4.100374 2.701128 4.312098 2.492809 19 H 2.431860 2.676851 4.241396 4.942427 4.184806 20 H 3.978015 4.296350 5.377036 4.468956 4.201140 21 H 2.965022 3.115393 5.614289 4.311682 4.882885 22 H 3.347783 4.536217 2.932271 2.886819 2.519030 23 H 2.247851 2.933387 4.530124 3.917146 4.418775 16 17 18 19 20 16 H 0.000000 17 H 4.519410 0.000000 18 H 4.927317 1.799398 0.000000 19 H 4.314253 2.890542 2.292492 0.000000 20 H 3.796488 2.261999 2.914560 1.801381 0.000000 21 H 2.517309 4.227653 4.153504 2.484216 2.599483 22 H 3.866978 4.442268 3.654528 4.453784 5.074312 23 H 2.907402 5.080251 4.389736 3.662176 4.433410 21 22 23 21 H 0.000000 22 H 4.394796 0.000000 23 H 2.490528 2.692657 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294334 -0.747726 -0.644601 2 6 0 -1.345662 -1.367790 0.167085 3 6 0 0.300440 -0.713739 -1.093640 4 6 0 -2.319057 0.648499 -0.681254 5 6 0 0.283535 0.696075 -1.104591 6 6 0 -1.397266 1.342135 0.102045 7 6 0 -0.939925 -0.734000 1.452701 8 6 0 -0.991941 0.786897 1.423670 9 6 0 1.442593 -1.129225 -0.235502 10 8 0 2.081924 0.021925 0.267918 11 6 0 1.409332 1.150164 -0.243111 12 8 0 1.849521 2.236903 0.095967 13 8 0 1.917957 -2.200214 0.106133 14 1 0 -2.894278 -1.333326 -1.356038 15 1 0 -1.167390 -2.452851 0.090098 16 1 0 -2.935263 1.174711 -1.424343 17 1 0 -1.637884 -1.113221 2.250877 18 1 0 0.089136 -1.077991 1.746902 19 1 0 -0.000316 1.212735 1.737526 20 1 0 -1.745041 1.145145 2.180628 21 1 0 -1.257578 2.427792 -0.027201 22 1 0 -0.058079 -1.366043 -1.893280 23 1 0 -0.074811 1.326407 -1.922127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203979 0.8806141 0.6751900 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5459887212 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503887334941E-01 A.U. after 15 cycles Convg = 0.4340D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.24D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.60D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.38D-05 Max=1.08D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.23D-06 Max=2.39D-05 LinEq1: Iter= 8 NonCon= 52 RMS=3.87D-07 Max=5.24D-06 LinEq1: Iter= 9 NonCon= 9 RMS=1.02D-07 Max=1.27D-06 LinEq1: Iter= 10 NonCon= 2 RMS=2.22D-08 Max=2.64D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.25D-09 Max=3.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000079849 0.000028690 -0.000001278 2 6 -0.000114390 -0.000047070 -0.000040548 3 6 -0.000072927 -0.000014719 0.000087591 4 6 -0.000064597 -0.000036828 0.000000356 5 6 -0.000281542 0.000045786 0.000161766 6 6 0.000118629 0.000021544 -0.000005981 7 6 0.000037265 -0.000006215 -0.000077747 8 6 0.000028355 -0.000041130 -0.000031040 9 6 0.000114173 -0.000040841 -0.000043712 10 8 0.000146416 -0.000033082 -0.000135632 11 6 0.000099823 0.000123621 -0.000002191 12 8 -0.000171228 -0.000003786 0.000054508 13 8 -0.000101660 0.000016861 0.000036440 14 1 -0.000017691 0.000006060 -0.000004729 15 1 -0.000061225 0.000010979 0.000056273 16 1 0.000007792 -0.000004024 -0.000007027 17 1 0.000058360 0.000073478 0.000158770 18 1 0.000150223 -0.000024836 -0.000075982 19 1 -0.000093887 -0.000071191 0.000053913 20 1 -0.000040833 0.000033700 -0.000149132 21 1 0.000059519 0.000005536 0.000012561 22 1 -0.000019779 -0.000070346 -0.000054345 23 1 0.000139356 0.000027812 0.000007166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281542 RMS 0.000080539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092426 RMS 0.000038892 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06878 0.00191 0.00419 0.00809 0.00836 Eigenvalues --- 0.01158 0.01212 0.01266 0.01803 0.01814 Eigenvalues --- 0.02283 0.02494 0.02721 0.03327 0.03384 Eigenvalues --- 0.03487 0.03514 0.03670 0.03782 0.03823 Eigenvalues --- 0.03878 0.04445 0.04964 0.04992 0.06268 Eigenvalues --- 0.06514 0.07149 0.07720 0.07982 0.08426 Eigenvalues --- 0.09242 0.11052 0.11085 0.11595 0.12033 Eigenvalues --- 0.13311 0.14385 0.16823 0.17320 0.25823 Eigenvalues --- 0.30816 0.31426 0.31611 0.32108 0.33630 Eigenvalues --- 0.34304 0.35231 0.35281 0.35698 0.36325 Eigenvalues --- 0.37293 0.38078 0.38889 0.39481 0.40230 Eigenvalues --- 0.40638 0.43494 0.50258 0.53289 0.60967 Eigenvalues --- 0.67515 1.17543 1.184831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 D34 D36 1 0.57128 0.56524 -0.14889 0.13836 -0.13426 R10 R1 R2 D45 D2 1 -0.13118 -0.13047 0.12990 0.11440 -0.11371 RFO step: Lambda0=5.639870639D-08 Lambda=-6.06954881D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01725590 RMS(Int)= 0.00013184 Iteration 2 RMS(Cart)= 0.00016671 RMS(Int)= 0.00002990 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63432 0.00000 0.00000 0.00064 0.00065 2.63497 R2 2.63980 -0.00003 0.00000 -0.00032 -0.00029 2.63952 R3 2.07784 -0.00001 0.00000 -0.00011 -0.00011 2.07773 R4 4.10852 0.00005 0.00000 -0.00686 -0.00687 4.10165 R5 2.81507 0.00008 0.00000 0.00015 0.00014 2.81521 R6 2.08304 0.00000 0.00000 -0.00009 -0.00009 2.08296 R7 2.66443 0.00009 0.00000 0.00027 0.00025 2.66468 R8 2.81153 0.00004 0.00000 0.00071 0.00071 2.81225 R9 2.06444 0.00000 0.00000 0.00021 0.00021 2.06466 R10 2.63506 0.00000 0.00000 -0.00008 -0.00006 2.63500 R11 2.07766 -0.00001 0.00000 0.00007 0.00007 2.07773 R12 4.09616 0.00009 0.00000 0.00501 0.00501 4.10116 R13 2.81294 0.00004 0.00000 -0.00064 -0.00064 2.81230 R14 2.06499 0.00000 0.00000 -0.00031 -0.00031 2.06468 R15 2.81517 0.00009 0.00000 0.00006 0.00006 2.81523 R16 2.08288 0.00000 0.00000 0.00008 0.00008 2.08295 R17 2.87628 -0.00003 0.00000 0.00006 0.00005 2.87633 R18 2.12797 -0.00001 0.00000 0.00018 0.00018 2.12815 R19 2.12445 -0.00002 0.00000 -0.00034 -0.00034 2.12411 R20 2.12387 -0.00002 0.00000 0.00022 0.00022 2.12409 R21 2.12835 -0.00001 0.00000 -0.00019 -0.00019 2.12816 R22 2.66399 0.00005 0.00000 -0.00017 -0.00017 2.66382 R23 2.30647 -0.00001 0.00000 0.00001 0.00001 2.30648 R24 2.66341 0.00008 0.00000 0.00038 0.00038 2.66379 R25 2.30651 -0.00001 0.00000 -0.00002 -0.00002 2.30648 A1 2.06224 0.00001 0.00000 -0.00069 -0.00073 2.06151 A2 2.10733 0.00000 0.00000 0.00044 0.00046 2.10779 A3 2.10097 0.00000 0.00000 0.00030 0.00032 2.10129 A4 1.61461 -0.00004 0.00000 0.00386 0.00386 1.61847 A5 2.09279 -0.00003 0.00000 -0.00355 -0.00359 2.08920 A6 2.10278 0.00000 0.00000 0.00002 0.00003 2.10281 A7 1.73781 0.00008 0.00000 0.00393 0.00390 1.74171 A8 1.70437 -0.00002 0.00000 -0.00177 -0.00174 1.70263 A9 2.02087 0.00002 0.00000 0.00116 0.00117 2.02204 A10 1.87154 0.00000 0.00000 0.00362 0.00352 1.87505 A11 1.73428 0.00001 0.00000 0.00350 0.00355 1.73783 A12 1.56714 -0.00001 0.00000 -0.00286 -0.00282 1.56432 A13 1.86807 -0.00001 0.00000 -0.00078 -0.00078 1.86729 A14 2.19866 0.00002 0.00000 0.00015 0.00016 2.19882 A15 2.10293 -0.00001 0.00000 -0.00129 -0.00129 2.10164 A16 2.06094 0.00002 0.00000 0.00057 0.00053 2.06147 A17 2.10137 -0.00001 0.00000 -0.00008 -0.00006 2.10130 A18 2.10841 -0.00001 0.00000 -0.00060 -0.00058 2.10782 A19 1.87863 -0.00002 0.00000 -0.00327 -0.00337 1.87526 A20 1.86655 0.00000 0.00000 0.00070 0.00068 1.86724 A21 2.19755 0.00002 0.00000 0.00123 0.00124 2.19878 A22 1.74504 0.00000 0.00000 -0.00691 -0.00687 1.73817 A23 1.56106 0.00001 0.00000 0.00311 0.00315 1.56421 A24 2.10022 -0.00001 0.00000 0.00132 0.00131 2.10153 A25 1.62245 -0.00005 0.00000 -0.00370 -0.00371 1.61874 A26 2.08612 -0.00001 0.00000 0.00293 0.00289 2.08901 A27 2.10352 -0.00001 0.00000 -0.00071 -0.00070 2.10282 A28 1.74344 0.00006 0.00000 -0.00157 -0.00160 1.74185 A29 1.70120 -0.00001 0.00000 0.00133 0.00135 1.70255 A30 2.02268 0.00001 0.00000 -0.00061 -0.00059 2.02209 A31 1.98162 0.00001 0.00000 -0.00023 -0.00038 1.98124 A32 1.87509 -0.00001 0.00000 -0.00209 -0.00205 1.87304 A33 1.92301 0.00002 0.00000 0.00107 0.00112 1.92413 A34 1.90588 -0.00001 0.00000 -0.00073 -0.00068 1.90519 A35 1.91987 -0.00003 0.00000 0.00043 0.00046 1.92033 A36 1.85336 0.00001 0.00000 0.00160 0.00158 1.85494 A37 1.98084 -0.00001 0.00000 0.00053 0.00039 1.98123 A38 1.92472 0.00003 0.00000 -0.00059 -0.00054 1.92418 A39 1.87106 0.00001 0.00000 0.00184 0.00187 1.87293 A40 1.92104 -0.00002 0.00000 -0.00071 -0.00068 1.92035 A41 1.90485 0.00000 0.00000 0.00027 0.00032 1.90517 A42 1.85643 -0.00001 0.00000 -0.00138 -0.00140 1.85503 A43 1.90296 0.00001 0.00000 0.00034 0.00033 1.90328 A44 2.35390 -0.00001 0.00000 -0.00032 -0.00032 2.35358 A45 2.02633 -0.00001 0.00000 -0.00001 -0.00001 2.02632 A46 1.88364 -0.00001 0.00000 -0.00012 -0.00014 1.88351 A47 1.90346 0.00000 0.00000 -0.00014 -0.00016 1.90331 A48 2.35343 0.00000 0.00000 0.00011 0.00012 2.35355 A49 2.02629 0.00000 0.00000 0.00003 0.00003 2.02633 D1 -1.19512 -0.00004 0.00000 -0.00127 -0.00123 -1.19635 D2 0.59459 0.00002 0.00000 0.00501 0.00499 0.59959 D3 -2.94740 0.00000 0.00000 -0.00153 -0.00153 -2.94893 D4 1.77693 -0.00004 0.00000 -0.00088 -0.00085 1.77608 D5 -2.71654 0.00002 0.00000 0.00539 0.00537 -2.71117 D6 0.02465 0.00000 0.00000 -0.00115 -0.00116 0.02349 D7 -0.00568 0.00001 0.00000 0.00556 0.00555 -0.00013 D8 2.96826 0.00001 0.00000 0.00474 0.00473 2.97299 D9 -2.97838 0.00001 0.00000 0.00516 0.00517 -2.97321 D10 -0.00444 0.00001 0.00000 0.00434 0.00434 -0.00009 D11 1.05527 -0.00003 0.00000 -0.01852 -0.01854 1.03673 D12 2.99647 -0.00003 0.00000 -0.01690 -0.01691 2.97955 D13 -1.17651 -0.00004 0.00000 -0.01843 -0.01844 -1.19495 D14 -1.05481 0.00000 0.00000 -0.01634 -0.01633 -1.07114 D15 0.88638 0.00000 0.00000 -0.01472 -0.01470 0.87168 D16 2.99659 -0.00001 0.00000 -0.01624 -0.01623 2.98036 D17 -3.11239 -0.00003 0.00000 -0.01803 -0.01803 -3.13042 D18 -1.17120 -0.00004 0.00000 -0.01641 -0.01641 -1.18760 D19 0.93901 -0.00005 0.00000 -0.01793 -0.01793 0.92108 D20 -0.54891 -0.00006 0.00000 -0.02432 -0.02432 -0.57323 D21 1.56029 -0.00007 0.00000 -0.02684 -0.02683 1.53346 D22 -2.71116 -0.00005 0.00000 -0.02554 -0.02552 -2.73668 D23 1.17064 -0.00006 0.00000 -0.01829 -0.01833 1.15231 D24 -3.00334 -0.00007 0.00000 -0.02081 -0.02085 -3.02419 D25 -0.99161 -0.00005 0.00000 -0.01951 -0.01953 -1.01114 D26 2.97500 -0.00003 0.00000 -0.01788 -0.01790 2.95710 D27 -1.19898 -0.00004 0.00000 -0.02040 -0.02041 -1.21939 D28 0.81275 -0.00002 0.00000 -0.01910 -0.01909 0.79365 D29 -0.02255 0.00004 0.00000 0.02187 0.02187 -0.00068 D30 1.83939 0.00002 0.00000 0.01302 0.01303 1.85242 D31 -1.81273 0.00004 0.00000 0.01981 0.01983 -1.79289 D32 -1.87011 0.00003 0.00000 0.01679 0.01678 -1.85334 D33 -0.00817 0.00002 0.00000 0.00793 0.00794 -0.00023 D34 2.62290 0.00003 0.00000 0.01472 0.01473 2.63763 D35 1.77046 0.00003 0.00000 0.02109 0.02107 1.79154 D36 -2.65078 0.00002 0.00000 0.01224 0.01223 -2.63855 D37 -0.01971 0.00003 0.00000 0.01903 0.01903 -0.00068 D38 -1.93113 0.00001 0.00000 -0.00763 -0.00756 -1.93869 D39 1.21096 0.00004 0.00000 -0.00524 -0.00518 1.20579 D40 0.01280 0.00001 0.00000 -0.00255 -0.00257 0.01024 D41 -3.12829 0.00004 0.00000 -0.00016 -0.00019 -3.12847 D42 2.68829 0.00002 0.00000 -0.00609 -0.00608 2.68221 D43 -0.45280 0.00005 0.00000 -0.00370 -0.00371 -0.45650 D44 1.19749 0.00003 0.00000 -0.00104 -0.00108 1.19641 D45 -0.60228 -0.00001 0.00000 0.00244 0.00245 -0.59982 D46 2.95093 -0.00001 0.00000 -0.00186 -0.00186 2.94907 D47 -1.77574 0.00003 0.00000 -0.00028 -0.00031 -1.77605 D48 2.70767 -0.00001 0.00000 0.00321 0.00323 2.71090 D49 -0.02230 -0.00001 0.00000 -0.00109 -0.00109 -0.02339 D50 -1.01673 -0.00004 0.00000 -0.01885 -0.01883 -1.03556 D51 1.08917 -0.00005 0.00000 -0.01696 -0.01698 1.07220 D52 -3.13402 -0.00002 0.00000 -0.01763 -0.01762 3.13154 D53 -2.96278 -0.00003 0.00000 -0.01575 -0.01574 -2.97852 D54 -0.85688 -0.00004 0.00000 -0.01386 -0.01389 -0.87076 D55 1.20312 -0.00001 0.00000 -0.01453 -0.01453 1.18859 D56 1.21313 -0.00002 0.00000 -0.01707 -0.01705 1.19608 D57 -2.96415 -0.00003 0.00000 -0.01518 -0.01520 -2.97935 D58 -0.90415 0.00000 0.00000 -0.01585 -0.01584 -0.92000 D59 0.00101 -0.00004 0.00000 -0.01086 -0.01085 -0.00984 D60 -3.14071 -0.00006 0.00000 -0.01363 -0.01360 3.12888 D61 1.95648 -0.00007 0.00000 -0.01697 -0.01704 1.93943 D62 -1.18524 -0.00009 0.00000 -0.01974 -0.01980 -1.20504 D63 -2.66424 -0.00007 0.00000 -0.01717 -0.01718 -2.68142 D64 0.47723 -0.00009 0.00000 -0.01994 -0.01993 0.45730 D65 0.59646 -0.00004 0.00000 -0.02194 -0.02194 0.57452 D66 2.76100 -0.00005 0.00000 -0.02295 -0.02297 2.73802 D67 -1.50817 -0.00003 0.00000 -0.02387 -0.02387 -1.53205 D68 -1.13401 -0.00001 0.00000 -0.01741 -0.01737 -1.15138 D69 1.03053 -0.00003 0.00000 -0.01842 -0.01840 1.01212 D70 3.04454 -0.00001 0.00000 -0.01934 -0.01931 3.02524 D71 -2.93829 -0.00005 0.00000 -0.01791 -0.01789 -2.95618 D72 -0.77375 -0.00006 0.00000 -0.01892 -0.01893 -0.79267 D73 1.24027 -0.00004 0.00000 -0.01984 -0.01983 1.22044 D74 -0.03160 0.00007 0.00000 0.03075 0.03075 -0.00085 D75 -2.19814 0.00005 0.00000 0.03169 0.03171 -2.16644 D76 2.05385 0.00007 0.00000 0.03360 0.03360 2.08745 D77 -2.12340 0.00007 0.00000 0.03407 0.03407 -2.08932 D78 1.99325 0.00006 0.00000 0.03501 0.03503 2.02828 D79 -0.03795 0.00008 0.00000 0.03693 0.03693 -0.00102 D80 2.13236 0.00009 0.00000 0.03232 0.03230 2.16466 D81 -0.03418 0.00007 0.00000 0.03326 0.03326 -0.00092 D82 -2.06537 0.00009 0.00000 0.03517 0.03515 -2.03022 D83 -0.01214 -0.00003 0.00000 -0.00428 -0.00425 -0.01639 D84 3.12906 -0.00006 0.00000 -0.00617 -0.00613 3.12293 D85 0.00703 0.00005 0.00000 0.00924 0.00922 0.01624 D86 -3.13447 0.00006 0.00000 0.01143 0.01139 -3.12308 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.060112 0.001800 NO RMS Displacement 0.017253 0.001200 NO Predicted change in Energy=-3.117483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578444 -0.762717 1.697568 2 6 0 1.277015 -1.383923 0.486165 3 6 0 -0.773441 -0.672577 0.512539 4 6 0 1.619855 0.633085 1.729151 5 6 0 -0.731360 0.736541 0.543652 6 6 0 1.357537 1.325130 0.547390 7 6 0 1.740392 -0.773977 -0.791563 8 6 0 1.786223 0.747028 -0.756983 9 6 0 -1.189137 -1.064926 -0.861479 10 8 0 -1.376706 0.098345 -1.635227 11 6 0 -1.120803 1.213116 -0.811325 12 8 0 -1.260445 2.308475 -1.331328 13 8 0 -1.393629 -2.126009 -1.428927 14 1 0 1.621545 -1.341808 2.631203 15 1 0 1.055539 -2.463127 0.451105 16 1 0 1.695855 1.165831 2.687941 17 1 0 2.774359 -1.170342 -0.996643 18 1 0 1.095256 -1.120359 -1.644363 19 1 0 1.165058 1.169977 -1.592861 20 1 0 2.842662 1.089297 -0.944205 21 1 0 1.200565 2.416058 0.561343 22 1 0 -0.982228 -1.327476 1.361789 23 1 0 -0.902428 1.364628 1.421135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394364 0.000000 3 C 2.635105 2.170502 0.000000 4 C 1.396773 2.393924 2.985425 0.000000 5 C 2.985714 2.921172 1.410089 2.635209 0.000000 6 C 2.393912 2.710941 2.921149 1.394380 2.170240 7 C 2.494419 1.489746 2.833782 2.889352 3.189674 8 C 2.889173 2.519060 3.190430 2.494299 2.833723 9 C 3.781475 2.828394 1.488176 4.181512 2.330072 10 O 4.536723 3.706705 2.360328 4.536999 2.360356 11 C 4.181434 3.765319 2.330046 3.781754 1.488205 12 O 5.163886 4.834852 3.538883 4.524333 2.503290 13 O 4.524020 3.369067 2.503276 5.164024 3.538907 14 H 1.099490 2.172938 3.266889 2.171152 3.770088 15 H 2.172209 1.102254 2.560276 3.396820 3.665986 16 H 2.171157 3.394774 3.769554 1.099487 3.267053 17 H 2.975760 2.118107 3.887453 3.466293 4.277708 18 H 3.395568 2.154450 2.888730 3.838016 3.401766 19 H 3.838375 3.295041 3.403748 3.395712 2.889457 20 H 3.465136 3.257917 4.278142 2.974932 3.887388 21 H 3.396824 3.801494 3.665890 2.172228 2.559967 22 H 2.643623 2.423651 1.092570 3.278657 2.234378 23 H 3.279746 3.630244 2.234365 2.644228 1.092581 6 7 8 9 10 6 C 0.000000 7 C 2.519052 0.000000 8 C 1.489753 1.522088 0.000000 9 C 3.766010 2.944771 3.485234 0.000000 10 O 3.707412 3.344998 3.346075 1.409634 0.000000 11 C 2.828573 3.483585 2.944654 2.279619 1.409615 12 O 3.369032 4.335652 3.471336 3.406711 2.233953 13 O 4.835815 3.472219 4.337891 1.220537 2.233965 14 H 3.394780 3.471582 3.983737 4.491706 5.409803 15 H 3.801495 2.206009 3.506918 2.952358 4.102407 16 H 2.172968 3.983941 3.471464 5.088991 5.410169 17 H 3.258651 1.126167 2.170290 3.967201 4.387334 18 H 3.294387 1.124032 2.179911 2.415456 2.756069 19 H 2.154483 2.179919 1.124021 3.327454 2.758760 20 H 2.118034 2.170274 1.126172 4.571971 4.388913 21 H 1.102252 3.506864 2.206047 4.455598 4.103540 22 H 3.629609 3.515102 4.056733 2.248258 3.342257 23 H 2.423310 4.056372 3.514893 3.345932 3.342119 11 12 13 14 15 11 C 0.000000 12 O 1.220538 0.000000 13 O 3.406703 4.437557 0.000000 14 H 5.089117 6.109999 5.117705 0.000000 15 H 4.454769 5.595448 3.105897 2.516057 0.000000 16 H 4.492288 5.118580 6.109805 2.509381 4.310775 17 H 4.570285 5.337961 4.297941 3.810465 2.592607 18 H 3.324150 4.171836 2.693008 4.313523 2.489094 19 H 2.416158 2.692144 4.175797 4.935602 4.170041 20 H 3.967624 4.297876 5.340346 4.492765 4.214310 21 H 2.952971 3.106501 5.596552 4.310813 4.882585 22 H 3.346078 4.533258 2.931724 2.896766 2.504306 23 H 2.248226 2.931736 4.533065 3.893520 4.407528 16 17 18 19 20 16 H 0.000000 17 H 4.494111 0.000000 18 H 4.935204 1.800397 0.000000 19 H 4.313586 2.902141 2.291979 0.000000 20 H 3.809660 2.261279 2.902796 1.800449 0.000000 21 H 2.516108 4.215023 4.169229 2.488890 2.592962 22 H 3.891964 4.438338 3.660025 4.424712 5.078206 23 H 2.897480 5.078434 4.423028 3.660131 4.438055 21 22 23 21 H 0.000000 22 H 4.406739 0.000000 23 H 2.503463 2.693940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306351 -0.699809 -0.662731 2 6 0 -1.369820 -1.355826 0.135269 3 6 0 0.292247 -0.705294 -1.099810 4 6 0 -2.307050 0.696964 -0.663811 5 6 0 0.291777 0.704795 -1.100117 6 6 0 -1.371252 1.355114 0.133319 7 6 0 -0.964771 -0.760245 1.439325 8 6 0 -0.966196 0.761842 1.438432 9 6 0 1.425425 -1.139530 -0.238408 10 8 0 2.076991 0.000599 0.274072 11 6 0 1.424505 1.140089 -0.238607 12 8 0 1.884871 2.219279 0.097737 13 8 0 1.886773 -2.218278 0.098002 14 1 0 -2.914652 -1.256975 -1.389651 15 1 0 -1.210390 -2.441639 0.032533 16 1 0 -2.915835 1.252405 -1.391642 17 1 0 -1.690827 -1.130079 2.216704 18 1 0 0.046572 -1.144054 1.744815 19 1 0 0.044125 1.147923 1.744398 20 1 0 -1.693748 1.131197 2.214647 21 1 0 -1.212950 2.440945 0.029047 22 1 0 -0.066046 -1.347529 -1.907814 23 1 0 -0.066408 1.346411 -1.908675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200962 0.8809508 0.6754688 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5683079357 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198139270E-01 A.U. after 15 cycles Convg = 0.3074D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.48D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.56D-09 Max=1.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.59D-09 Max=1.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000461 0.000013219 0.000001445 2 6 -0.000007315 -0.000017849 0.000006976 3 6 0.000004180 -0.000017259 0.000001178 4 6 -0.000005546 -0.000012272 0.000000280 5 6 -0.000005728 0.000016026 0.000003867 6 6 0.000003567 0.000015377 0.000007124 7 6 0.000009360 0.000006116 -0.000012279 8 6 0.000009459 -0.000006861 -0.000009993 9 6 -0.000002068 -0.000011287 -0.000000062 10 8 -0.000014226 -0.000003626 -0.000008863 11 6 -0.000003303 0.000018201 0.000003858 12 8 -0.000002196 -0.000003321 0.000001266 13 8 0.000000324 0.000003645 0.000001028 14 1 0.000000349 0.000001396 -0.000001590 15 1 0.000000593 -0.000000068 0.000002816 16 1 0.000000267 -0.000001204 -0.000001767 17 1 0.000002126 0.000007318 0.000004845 18 1 0.000008392 0.000005068 -0.000000508 19 1 0.000002130 -0.000006452 0.000001249 20 1 -0.000000701 -0.000004592 -0.000003629 21 1 0.000003776 -0.000000167 0.000000899 22 1 -0.000005192 -0.000000901 -0.000000301 23 1 0.000002214 -0.000000505 0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018201 RMS 0.000006976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023821 RMS 0.000005420 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06891 0.00192 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01210 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03330 0.03390 Eigenvalues --- 0.03488 0.03513 0.03671 0.03787 0.03817 Eigenvalues --- 0.03884 0.04445 0.04966 0.04989 0.06274 Eigenvalues --- 0.06520 0.07151 0.07720 0.07986 0.08415 Eigenvalues --- 0.09242 0.11053 0.11084 0.11591 0.12019 Eigenvalues --- 0.13308 0.14381 0.16821 0.17317 0.25818 Eigenvalues --- 0.30816 0.31427 0.31612 0.32106 0.33625 Eigenvalues --- 0.34302 0.35233 0.35279 0.35699 0.36326 Eigenvalues --- 0.37294 0.38078 0.38880 0.39482 0.40227 Eigenvalues --- 0.40627 0.43484 0.50259 0.53256 0.60947 Eigenvalues --- 0.67507 1.17543 1.184831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 D34 D36 1 0.56844 0.56821 -0.14905 0.13636 -0.13623 R10 R1 R2 D45 D2 1 -0.13099 -0.13096 0.12990 0.11397 -0.11395 RFO step: Lambda0=2.566582710D-10 Lambda=-7.51037979D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052283 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R2 2.63952 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R3 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 4.10165 0.00001 0.00000 -0.00020 -0.00020 4.10145 R5 2.81521 0.00002 0.00000 0.00003 0.00003 2.81524 R6 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 2.66468 0.00002 0.00000 0.00004 0.00004 2.66472 R8 2.81225 0.00000 0.00000 0.00003 0.00003 2.81227 R9 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R10 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 4.10116 0.00002 0.00000 0.00029 0.00029 4.10145 R13 2.81230 0.00001 0.00000 -0.00003 -0.00003 2.81227 R14 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R15 2.81523 0.00002 0.00000 0.00002 0.00002 2.81524 R16 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 2.87633 -0.00001 0.00000 -0.00001 -0.00001 2.87632 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.12411 -0.00001 0.00000 -0.00003 -0.00003 2.12409 R20 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R21 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R22 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66379 0.00001 0.00000 0.00003 0.00003 2.66382 R25 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30648 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 1.61847 -0.00001 0.00000 0.00005 0.00005 1.61852 A5 2.08920 -0.00001 0.00000 -0.00013 -0.00013 2.08907 A6 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A7 1.74171 0.00001 0.00000 0.00013 0.00013 1.74184 A8 1.70263 0.00000 0.00000 0.00001 0.00001 1.70263 A9 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A10 1.87505 0.00000 0.00000 0.00011 0.00011 1.87516 A11 1.73783 0.00001 0.00000 0.00033 0.00033 1.73816 A12 1.56432 0.00000 0.00000 -0.00010 -0.00010 1.56423 A13 1.86729 0.00000 0.00000 -0.00003 -0.00003 1.86726 A14 2.19882 0.00000 0.00000 -0.00004 -0.00004 2.19878 A15 2.10164 0.00000 0.00000 -0.00008 -0.00008 2.10155 A16 2.06147 0.00000 0.00000 0.00004 0.00004 2.06152 A17 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10129 A18 2.10782 0.00000 0.00000 -0.00003 -0.00003 2.10780 A19 1.87526 0.00000 0.00000 -0.00010 -0.00010 1.87516 A20 1.86724 0.00000 0.00000 0.00003 0.00003 1.86726 A21 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A22 1.73817 0.00001 0.00000 -0.00001 -0.00001 1.73816 A23 1.56421 0.00000 0.00000 0.00002 0.00002 1.56423 A24 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A25 1.61874 -0.00001 0.00000 -0.00022 -0.00022 1.61852 A26 2.08901 0.00000 0.00000 0.00006 0.00006 2.08907 A27 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A28 1.74185 0.00001 0.00000 -0.00001 -0.00001 1.74184 A29 1.70255 0.00000 0.00000 0.00009 0.00009 1.70263 A30 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A31 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A32 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A33 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A34 1.90519 0.00000 0.00000 -0.00006 -0.00006 1.90514 A35 1.92033 0.00000 0.00000 -0.00002 -0.00002 1.92031 A36 1.85494 0.00000 0.00000 0.00009 0.00009 1.85503 A37 1.98123 0.00000 0.00000 0.00003 0.00003 1.98125 A38 1.92418 0.00000 0.00000 -0.00002 -0.00002 1.92416 A39 1.87293 0.00000 0.00000 0.00007 0.00007 1.87300 A40 1.92035 0.00000 0.00000 -0.00005 -0.00005 1.92031 A41 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A42 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A43 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A44 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A47 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A48 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A49 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 D1 -1.19635 -0.00001 0.00000 -0.00007 -0.00007 -1.19642 D2 0.59959 0.00000 0.00000 0.00009 0.00009 0.59968 D3 -2.94893 0.00000 0.00000 -0.00011 -0.00011 -2.94904 D4 1.77608 -0.00001 0.00000 -0.00003 -0.00003 1.77605 D5 -2.71117 0.00000 0.00000 0.00013 0.00013 -2.71104 D6 0.02349 0.00000 0.00000 -0.00007 -0.00007 0.02342 D7 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D8 2.97299 0.00000 0.00000 0.00013 0.00013 2.97312 D9 -2.97321 0.00000 0.00000 0.00009 0.00009 -2.97312 D10 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D11 1.03673 0.00000 0.00000 -0.00058 -0.00058 1.03615 D12 2.97955 0.00000 0.00000 -0.00045 -0.00045 2.97911 D13 -1.19495 0.00000 0.00000 -0.00052 -0.00052 -1.19547 D14 -1.07114 0.00001 0.00000 -0.00048 -0.00048 -1.07162 D15 0.87168 0.00001 0.00000 -0.00034 -0.00034 0.87134 D16 2.98036 0.00000 0.00000 -0.00042 -0.00042 2.97995 D17 -3.13042 0.00000 0.00000 -0.00056 -0.00056 -3.13099 D18 -1.18760 0.00000 0.00000 -0.00043 -0.00043 -1.18803 D19 0.92108 0.00000 0.00000 -0.00050 -0.00050 0.92058 D20 -0.57323 0.00000 0.00000 -0.00062 -0.00062 -0.57385 D21 1.53346 0.00000 0.00000 -0.00071 -0.00071 1.53275 D22 -2.73668 0.00000 0.00000 -0.00061 -0.00061 -2.73729 D23 1.15231 -0.00001 0.00000 -0.00051 -0.00051 1.15180 D24 -3.02419 -0.00001 0.00000 -0.00060 -0.00060 -3.02479 D25 -1.01114 0.00000 0.00000 -0.00051 -0.00051 -1.01165 D26 2.95710 0.00000 0.00000 -0.00042 -0.00042 2.95669 D27 -1.21939 0.00000 0.00000 -0.00051 -0.00051 -1.21990 D28 0.79365 0.00000 0.00000 -0.00041 -0.00041 0.79324 D29 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D30 1.85242 0.00001 0.00000 0.00063 0.00063 1.85306 D31 -1.79289 0.00001 0.00000 0.00074 0.00074 -1.79216 D32 -1.85334 -0.00001 0.00000 0.00028 0.00028 -1.85306 D33 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D34 2.63763 0.00000 0.00000 0.00034 0.00034 2.63797 D35 1.79154 0.00000 0.00000 0.00062 0.00062 1.79215 D36 -2.63855 0.00001 0.00000 0.00058 0.00058 -2.63797 D37 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D38 -1.93869 0.00000 0.00000 -0.00055 -0.00055 -1.93924 D39 1.20579 0.00000 0.00000 -0.00051 -0.00051 1.20527 D40 0.01024 0.00000 0.00000 -0.00031 -0.00031 0.00992 D41 -3.12847 0.00000 0.00000 -0.00027 -0.00027 -3.12875 D42 2.68221 -0.00001 0.00000 -0.00062 -0.00062 2.68159 D43 -0.45650 0.00000 0.00000 -0.00058 -0.00058 -0.45709 D44 1.19641 0.00001 0.00000 0.00001 0.00001 1.19642 D45 -0.59982 0.00000 0.00000 0.00014 0.00014 -0.59968 D46 2.94907 0.00000 0.00000 -0.00003 -0.00003 2.94904 D47 -1.77605 0.00001 0.00000 0.00001 0.00001 -1.77605 D48 2.71090 0.00000 0.00000 0.00014 0.00014 2.71104 D49 -0.02339 0.00000 0.00000 -0.00003 -0.00003 -0.02342 D50 -1.03556 0.00000 0.00000 -0.00059 -0.00059 -1.03615 D51 1.07220 -0.00001 0.00000 -0.00058 -0.00058 1.07162 D52 3.13154 0.00000 0.00000 -0.00056 -0.00056 3.13099 D53 -2.97852 0.00000 0.00000 -0.00058 -0.00058 -2.97910 D54 -0.87076 -0.00001 0.00000 -0.00057 -0.00057 -0.87133 D55 1.18859 0.00000 0.00000 -0.00055 -0.00055 1.18804 D56 1.19608 0.00000 0.00000 -0.00061 -0.00061 1.19547 D57 -2.97935 -0.00001 0.00000 -0.00060 -0.00060 -2.97995 D58 -0.92000 0.00000 0.00000 -0.00058 -0.00058 -0.92057 D59 -0.00984 0.00000 0.00000 -0.00008 -0.00008 -0.00992 D60 3.12888 0.00000 0.00000 -0.00013 -0.00013 3.12875 D61 1.93943 0.00000 0.00000 -0.00019 -0.00019 1.93924 D62 -1.20504 0.00000 0.00000 -0.00023 -0.00023 -1.20527 D63 -2.68142 0.00000 0.00000 -0.00017 -0.00017 -2.68159 D64 0.45730 0.00000 0.00000 -0.00021 -0.00021 0.45709 D65 0.57452 0.00000 0.00000 -0.00067 -0.00067 0.57385 D66 2.73802 0.00000 0.00000 -0.00073 -0.00073 2.73730 D67 -1.53205 0.00000 0.00000 -0.00070 -0.00070 -1.53274 D68 -1.15138 0.00000 0.00000 -0.00042 -0.00042 -1.15180 D69 1.01212 0.00000 0.00000 -0.00047 -0.00047 1.01165 D70 3.02524 0.00001 0.00000 -0.00044 -0.00044 3.02479 D71 -2.95618 0.00000 0.00000 -0.00051 -0.00051 -2.95669 D72 -0.79267 -0.00001 0.00000 -0.00057 -0.00057 -0.79324 D73 1.22044 0.00000 0.00000 -0.00054 -0.00054 1.21991 D74 -0.00085 0.00000 0.00000 0.00085 0.00085 0.00000 D75 -2.16644 0.00000 0.00000 0.00090 0.00090 -2.16554 D76 2.08745 0.00000 0.00000 0.00093 0.00093 2.08838 D77 -2.08932 0.00000 0.00000 0.00094 0.00094 -2.08838 D78 2.02828 0.00000 0.00000 0.00098 0.00098 2.02926 D79 -0.00102 0.00000 0.00000 0.00102 0.00102 0.00000 D80 2.16466 0.00000 0.00000 0.00088 0.00088 2.16554 D81 -0.00092 0.00000 0.00000 0.00092 0.00092 0.00000 D82 -2.03022 0.00001 0.00000 0.00096 0.00096 -2.02927 D83 -0.01639 0.00000 0.00000 0.00026 0.00026 -0.01613 D84 3.12293 0.00000 0.00000 0.00023 0.00023 3.12316 D85 0.01624 0.00000 0.00000 -0.00011 -0.00011 0.01613 D86 -3.12308 0.00000 0.00000 -0.00008 -0.00008 -3.12316 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001894 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-3.742357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578313 -0.762585 1.697693 2 6 0 1.276991 -1.384028 0.486371 3 6 0 -0.773349 -0.672654 0.512255 4 6 0 1.619880 0.633206 1.728988 5 6 0 -0.731385 0.736478 0.543848 6 6 0 1.357669 1.325089 0.547113 7 6 0 1.740817 -0.774321 -0.791329 8 6 0 1.786114 0.746703 -0.757226 9 6 0 -1.189080 -1.064529 -0.861904 10 8 0 -1.377175 0.099018 -1.635109 11 6 0 -1.121240 1.213525 -0.810829 12 8 0 -1.261228 2.309054 -1.330373 13 8 0 -1.393287 -2.125427 -1.429795 14 1 0 1.621246 -1.341480 2.631454 15 1 0 1.055500 -2.463230 0.451492 16 1 0 1.695921 1.166126 2.687678 17 1 0 2.775062 -1.170346 -0.995663 18 1 0 1.096258 -1.121174 -1.644356 19 1 0 1.164466 1.169129 -1.593005 20 1 0 2.842355 1.089263 -0.944997 21 1 0 1.200804 2.416031 0.560891 22 1 0 -0.982344 -1.327816 1.361261 23 1 0 -0.902176 1.364235 1.421618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.635084 2.170396 0.000000 4 C 1.396761 2.393930 2.985507 0.000000 5 C 2.985508 2.921203 1.410111 2.635084 0.000000 6 C 2.393930 2.710998 2.921203 1.394376 2.170396 7 C 2.494349 1.489763 2.833849 2.889249 3.190141 8 C 2.889249 2.519078 3.190142 2.494349 2.833849 9 C 3.781689 2.828681 1.488191 4.181541 2.330075 10 O 4.537052 3.707384 2.360350 4.537052 2.360350 11 C 4.181541 3.765836 2.330075 3.781690 1.488191 12 O 5.164024 4.835490 3.538910 4.524261 2.503284 13 O 4.524260 3.369236 2.503284 5.164024 3.538910 14 H 1.099487 2.172948 3.266867 2.171136 3.769732 15 H 2.172220 1.102249 2.560184 3.396827 3.666009 16 H 2.171136 3.394781 3.769731 1.099487 3.266867 17 H 2.975338 2.118089 3.887510 3.465684 4.277995 18 H 3.395622 2.154473 2.889217 3.838161 3.402850 19 H 3.838161 3.294704 3.402853 3.395623 2.889218 20 H 3.465682 3.258273 4.277996 2.975337 3.887510 21 H 3.396827 3.801553 3.666009 2.172220 2.560184 22 H 2.643793 2.423467 1.092578 3.279085 2.234380 23 H 3.279087 3.629932 2.234380 2.643794 1.092578 6 7 8 9 10 6 C 0.000000 7 C 2.519077 0.000000 8 C 1.489763 1.522081 0.000000 9 C 3.765837 2.945080 3.484724 0.000000 10 O 3.707386 3.346126 3.346128 1.409634 0.000000 11 C 2.828681 3.484721 2.945080 2.279637 1.409634 12 O 3.369237 4.337054 3.472136 3.406719 2.233958 13 O 4.835492 3.472137 4.337058 1.220535 2.233958 14 H 3.394781 3.471515 3.983822 4.492013 5.410094 15 H 3.801553 2.206054 3.506916 2.952882 4.103282 16 H 2.172948 3.983823 3.471515 5.089066 5.410095 17 H 3.258274 1.126166 2.170241 3.967810 4.388764 18 H 3.294703 1.124018 2.179877 2.416239 2.758047 19 H 2.154473 2.179877 1.124018 3.326097 2.758052 20 H 2.118089 2.170241 1.126166 4.571454 4.388767 21 H 1.102249 3.506916 2.206054 4.455356 4.103285 22 H 3.629931 3.515055 4.056596 2.248226 3.342151 23 H 2.423466 4.056595 3.515054 3.345995 3.342151 11 12 13 14 15 11 C 0.000000 12 O 1.220535 0.000000 13 O 3.406719 4.437561 0.000000 14 H 5.089066 6.109920 5.118176 0.000000 15 H 4.455354 5.596156 3.106431 2.516074 0.000000 16 H 4.492015 5.118179 6.109920 2.509347 4.310788 17 H 4.571452 5.339465 4.298347 3.810060 2.592817 18 H 3.326091 4.174061 2.693028 4.313548 2.489047 19 H 2.416240 2.693026 4.174068 4.935368 4.169637 20 H 3.967811 4.298347 5.339469 4.493398 4.214646 21 H 2.952884 3.106433 5.596158 4.310788 4.882650 22 H 3.345995 4.533155 2.931732 2.896940 2.503928 23 H 2.248226 2.931732 4.533154 3.892589 4.407168 16 17 18 19 20 16 H 0.000000 17 H 4.493400 0.000000 18 H 4.935368 1.800445 0.000000 19 H 4.313549 2.902410 2.291894 0.000000 20 H 3.810059 2.261178 2.902411 1.800445 0.000000 21 H 2.516074 4.214647 4.169636 2.489046 2.592817 22 H 3.892587 4.438242 3.660194 4.423937 5.078329 23 H 2.896941 5.078329 4.423934 3.660194 4.438241 21 22 23 21 H 0.000000 22 H 4.407167 0.000000 23 H 2.503927 2.693920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306621 -0.698383 -0.663502 2 6 0 -1.370630 -1.355499 0.134247 3 6 0 0.292079 -0.705056 -1.099829 4 6 0 -2.306623 0.698378 -0.663503 5 6 0 0.292078 0.705055 -1.099829 6 6 0 -1.370632 1.355498 0.134244 7 6 0 -0.965837 -0.761039 1.438914 8 6 0 -0.965840 0.761042 1.438912 9 6 0 1.425085 -1.139818 -0.238440 10 8 0 2.077238 0.000001 0.273981 11 6 0 1.425083 1.139819 -0.238441 12 8 0 1.885928 2.218781 0.097963 13 8 0 1.885931 -2.218780 0.097964 14 1 0 -2.915032 -1.254678 -1.390994 15 1 0 -1.211790 -2.441325 0.030787 16 1 0 -2.915034 1.254669 -1.390998 17 1 0 -1.692807 -1.130588 2.215573 18 1 0 0.044943 -1.145943 1.744836 19 1 0 0.044939 1.145950 1.744835 20 1 0 -1.692812 1.130590 2.215569 21 1 0 -1.211795 2.441324 0.030781 22 1 0 -0.066120 -1.346961 -1.908147 23 1 0 -0.066121 1.346959 -1.908148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8808633 0.6754181 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604867540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198513905E-01 A.U. after 10 cycles Convg = 0.5401D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000000 -0.000000009 -0.000000013 2 6 0.000000008 -0.000000016 0.000000022 3 6 -0.000000017 0.000000011 -0.000000005 4 6 -0.000000008 0.000000010 -0.000000012 5 6 -0.000000016 0.000000007 0.000000008 6 6 0.000000024 0.000000011 0.000000017 7 6 0.000000015 0.000000000 -0.000000004 8 6 0.000000001 -0.000000008 -0.000000012 9 6 -0.000000012 -0.000000027 0.000000005 10 8 -0.000000020 0.000000018 -0.000000007 11 6 -0.000000002 -0.000000002 0.000000002 12 8 0.000000000 0.000000002 -0.000000001 13 8 0.000000004 0.000000005 -0.000000001 14 1 0.000000001 0.000000002 0.000000000 15 1 0.000000003 0.000000000 0.000000004 16 1 -0.000000003 0.000000000 -0.000000003 17 1 -0.000000001 0.000000002 0.000000000 18 1 0.000000021 0.000000005 -0.000000004 19 1 -0.000000001 -0.000000001 0.000000000 20 1 0.000000001 -0.000000007 0.000000001 21 1 0.000000000 0.000000001 0.000000001 22 1 0.000000001 -0.000000003 0.000000001 23 1 0.000000001 0.000000000 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000027 RMS 0.000000009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53255 0.60944 Eigenvalues --- 0.67506 1.17544 1.184841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 D34 D36 1 0.56834 0.56834 -0.14907 0.13628 -0.13628 R10 R1 R2 D45 D2 1 -0.13099 -0.13099 0.12990 0.11395 -0.11395 RFO step: Lambda0=1.426636587D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R5 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R8 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R13 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R14 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R15 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A8 1.70263 0.00000 0.00000 0.00000 0.00000 1.70264 A9 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A10 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A11 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A12 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A13 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A14 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A15 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A19 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A20 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A21 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A22 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A23 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A24 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A25 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A26 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A27 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A28 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A29 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A30 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A31 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A32 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A33 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A34 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A35 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A36 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A37 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A38 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A42 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A43 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 D1 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D2 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D3 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D4 1.77605 0.00000 0.00000 0.00000 0.00000 1.77605 D5 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D6 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D9 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D12 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D13 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D14 -1.07162 0.00000 0.00000 0.00000 0.00000 -1.07162 D15 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D16 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D17 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D18 -1.18803 0.00000 0.00000 0.00000 0.00000 -1.18803 D19 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D20 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D21 1.53275 0.00000 0.00000 0.00000 0.00000 1.53274 D22 -2.73729 0.00000 0.00000 0.00000 0.00000 -2.73730 D23 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D24 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D25 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D26 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D27 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D28 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.85306 0.00000 0.00000 0.00000 0.00000 1.85306 D31 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D32 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D35 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D36 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D39 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D40 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D41 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D42 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D43 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D44 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D45 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D46 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D47 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D48 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D49 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D50 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D51 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D52 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D53 -2.97910 0.00000 0.00000 0.00000 0.00000 -2.97911 D54 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D55 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D56 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D57 -2.97995 0.00000 0.00000 0.00000 0.00000 -2.97995 D58 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D59 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D60 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D61 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D62 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D63 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D64 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D65 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D66 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D67 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D68 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D69 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D70 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D71 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D72 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D73 1.21991 0.00000 0.00000 0.00000 0.00000 1.21991 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D76 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D77 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D78 2.02926 0.00000 0.00000 0.00000 0.00000 2.02927 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D83 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D84 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D85 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-6.436441D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4101 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0926 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3944 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0995 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1704 -DE/DX = 0.0 ! ! R13 R(5,11) 1.4882 -DE/DX = 0.0 ! ! R14 R(5,23) 1.0926 -DE/DX = 0.0 ! ! R15 R(6,8) 1.4898 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1022 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5221 -DE/DX = 0.0 ! ! R18 R(7,17) 1.1262 -DE/DX = 0.0 ! ! R19 R(7,18) 1.124 -DE/DX = 0.0 ! ! R20 R(8,19) 1.124 -DE/DX = 0.0 ! ! R21 R(8,20) 1.1262 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4096 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2205 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R25 R(11,12) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1163 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.7678 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.3949 -DE/DX = 0.0 ! ! A4 A(1,2,3) 92.7345 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.6948 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.4823 -DE/DX = 0.0 ! ! A7 A(3,2,7) 99.7998 -DE/DX = 0.0 ! ! A8 A(3,2,15) 97.5538 -DE/DX = 0.0 ! ! A9 A(7,2,15) 115.8572 -DE/DX = 0.0 ! ! A10 A(2,3,5) 107.4389 -DE/DX = 0.0 ! ! A11 A(2,3,9) 99.5891 -DE/DX = 0.0 ! ! A12 A(2,3,22) 89.6236 -DE/DX = 0.0 ! ! A13 A(5,3,9) 106.9862 -DE/DX = 0.0 ! ! A14 A(5,3,22) 125.9808 -DE/DX = 0.0 ! ! A15 A(9,3,22) 120.4102 -DE/DX = 0.0 ! ! A16 A(1,4,6) 118.1163 -DE/DX = 0.0 ! ! A17 A(1,4,16) 120.3949 -DE/DX = 0.0 ! ! A18 A(6,4,16) 120.7678 -DE/DX = 0.0 ! ! A19 A(3,5,6) 107.4389 -DE/DX = 0.0 ! ! A20 A(3,5,11) 106.9862 -DE/DX = 0.0 ! ! A21 A(3,5,23) 125.9808 -DE/DX = 0.0 ! ! A22 A(6,5,11) 99.5892 -DE/DX = 0.0 ! ! A23 A(6,5,23) 89.6236 -DE/DX = 0.0 ! ! A24 A(11,5,23) 120.4101 -DE/DX = 0.0 ! ! A25 A(4,6,5) 92.7345 -DE/DX = 0.0 ! ! A26 A(4,6,8) 119.6948 -DE/DX = 0.0 ! ! A27 A(4,6,21) 120.4823 -DE/DX = 0.0 ! ! A28 A(5,6,8) 99.7998 -DE/DX = 0.0 ! ! A29 A(5,6,21) 97.5538 -DE/DX = 0.0 ! ! A30 A(8,6,21) 115.8572 -DE/DX = 0.0 ! ! A31 A(2,7,8) 113.5175 -DE/DX = 0.0 ! ! A32 A(2,7,17) 107.3148 -DE/DX = 0.0 ! ! A33 A(2,7,18) 110.246 -DE/DX = 0.0 ! ! A34 A(8,7,17) 109.1564 -DE/DX = 0.0 ! ! A35 A(8,7,18) 110.0255 -DE/DX = 0.0 ! ! A36 A(17,7,18) 106.2854 -DE/DX = 0.0 ! ! A37 A(6,8,7) 113.5175 -DE/DX = 0.0 ! ! A38 A(6,8,19) 110.246 -DE/DX = 0.0 ! ! A39 A(6,8,20) 107.3148 -DE/DX = 0.0 ! ! A40 A(7,8,19) 110.0255 -DE/DX = 0.0 ! ! A41 A(7,8,20) 109.1564 -DE/DX = 0.0 ! ! A42 A(19,8,20) 106.2854 -DE/DX = 0.0 ! ! A43 A(3,9,10) 109.0508 -DE/DX = 0.0 ! ! A44 A(3,9,13) 134.8497 -DE/DX = 0.0 ! ! A45 A(10,9,13) 116.0992 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9172 -DE/DX = 0.0 ! ! A47 A(5,11,10) 109.0508 -DE/DX = 0.0 ! ! A48 A(5,11,12) 134.8497 -DE/DX = 0.0 ! ! A49 A(10,11,12) 116.0992 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -68.5497 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 34.359 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -168.9677 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 101.7599 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) -155.3313 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) 1.3419 -DE/DX = 0.0 ! ! D7 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,16) 170.3472 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) -170.3472 -DE/DX = 0.0 ! ! D10 D(14,1,4,16) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 59.3673 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 170.6902 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -68.4952 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -61.3991 -DE/DX = 0.0 ! ! D15 D(7,2,3,9) 49.9239 -DE/DX = 0.0 ! ! D16 D(7,2,3,22) 170.7384 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) -179.3923 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) -68.0694 -DE/DX = 0.0 ! ! D19 D(15,2,3,22) 52.7452 -DE/DX = 0.0 ! ! D20 D(1,2,7,8) -32.879 -DE/DX = 0.0 ! ! D21 D(1,2,7,17) 87.8198 -DE/DX = 0.0 ! ! D22 D(1,2,7,18) -156.8354 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 65.9934 -DE/DX = 0.0 ! ! D24 D(3,2,7,17) -173.3077 -DE/DX = 0.0 ! ! D25 D(3,2,7,18) -57.963 -DE/DX = 0.0 ! ! D26 D(15,2,7,8) 169.4058 -DE/DX = 0.0 ! ! D27 D(15,2,7,17) -69.8954 -DE/DX = 0.0 ! ! D28 D(15,2,7,18) 45.4493 -DE/DX = 0.0 ! ! D29 D(2,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(2,3,5,11) 106.1723 -DE/DX = 0.0 ! ! D31 D(2,3,5,23) -102.683 -DE/DX = 0.0 ! ! D32 D(9,3,5,6) -106.1724 -DE/DX = 0.0 ! ! D33 D(9,3,5,11) 0.0 -DE/DX = 0.0 ! ! D34 D(9,3,5,23) 151.1446 -DE/DX = 0.0 ! ! D35 D(22,3,5,6) 102.6829 -DE/DX = 0.0 ! ! D36 D(22,3,5,11) -151.1447 -DE/DX = 0.0 ! ! D37 D(22,3,5,23) 0.0 -DE/DX = 0.0 ! ! D38 D(2,3,9,10) -111.1104 -DE/DX = 0.0 ! ! D39 D(2,3,9,13) 69.057 -DE/DX = 0.0 ! ! D40 D(5,3,9,10) 0.5686 -DE/DX = 0.0 ! ! D41 D(5,3,9,13) -179.264 -DE/DX = 0.0 ! ! D42 D(22,3,9,10) 153.6436 -DE/DX = 0.0 ! ! D43 D(22,3,9,13) -26.1891 -DE/DX = 0.0 ! ! D44 D(1,4,6,5) 68.5497 -DE/DX = 0.0 ! ! D45 D(1,4,6,8) -34.3591 -DE/DX = 0.0 ! ! D46 D(1,4,6,21) 168.9677 -DE/DX = 0.0 ! ! D47 D(16,4,6,5) -101.7599 -DE/DX = 0.0 ! ! D48 D(16,4,6,8) 155.3313 -DE/DX = 0.0 ! ! D49 D(16,4,6,21) -1.3419 -DE/DX = 0.0 ! ! D50 D(3,5,6,4) -59.3671 -DE/DX = 0.0 ! ! D51 D(3,5,6,8) 61.3992 -DE/DX = 0.0 ! ! D52 D(3,5,6,21) 179.3925 -DE/DX = 0.0 ! ! D53 D(11,5,6,4) -170.6901 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) -49.9238 -DE/DX = 0.0 ! ! D55 D(11,5,6,21) 68.0695 -DE/DX = 0.0 ! ! D56 D(23,5,6,4) 68.4954 -DE/DX = 0.0 ! ! D57 D(23,5,6,8) -170.7383 -DE/DX = 0.0 ! ! D58 D(23,5,6,21) -52.7451 -DE/DX = 0.0 ! ! D59 D(3,5,11,10) -0.5686 -DE/DX = 0.0 ! ! D60 D(3,5,11,12) 179.2641 -DE/DX = 0.0 ! ! D61 D(6,5,11,10) 111.1104 -DE/DX = 0.0 ! ! D62 D(6,5,11,12) -69.0569 -DE/DX = 0.0 ! ! D63 D(23,5,11,10) -153.6435 -DE/DX = 0.0 ! ! D64 D(23,5,11,12) 26.1891 -DE/DX = 0.0 ! ! D65 D(4,6,8,7) 32.8791 -DE/DX = 0.0 ! ! D66 D(4,6,8,19) 156.8356 -DE/DX = 0.0 ! ! D67 D(4,6,8,20) -87.8197 -DE/DX = 0.0 ! ! D68 D(5,6,8,7) -65.9933 -DE/DX = 0.0 ! ! D69 D(5,6,8,19) 57.9631 -DE/DX = 0.0 ! ! D70 D(5,6,8,20) 173.3078 -DE/DX = 0.0 ! ! D71 D(21,6,8,7) -169.4057 -DE/DX = 0.0 ! ! D72 D(21,6,8,19) -45.4493 -DE/DX = 0.0 ! ! D73 D(21,6,8,20) 69.8954 -DE/DX = 0.0 ! ! D74 D(2,7,8,6) -0.0001 -DE/DX = 0.0 ! ! D75 D(2,7,8,19) -124.0763 -DE/DX = 0.0 ! ! D76 D(2,7,8,20) 119.6553 -DE/DX = 0.0 ! ! D77 D(17,7,8,6) -119.6555 -DE/DX = 0.0 ! ! D78 D(17,7,8,19) 116.2683 -DE/DX = 0.0 ! ! D79 D(17,7,8,20) -0.0001 -DE/DX = 0.0 ! ! D80 D(18,7,8,6) 124.0762 -DE/DX = 0.0 ! ! D81 D(18,7,8,19) -0.0001 -DE/DX = 0.0 ! ! D82 D(18,7,8,20) -116.2685 -DE/DX = 0.0 ! ! D83 D(3,9,10,11) -0.9242 -DE/DX = 0.0 ! ! D84 D(13,9,10,11) 178.9436 -DE/DX = 0.0 ! ! D85 D(9,10,11,5) 0.9242 -DE/DX = 0.0 ! ! D86 D(9,10,11,12) -178.9436 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578313 -0.762585 1.697693 2 6 0 1.276991 -1.384028 0.486371 3 6 0 -0.773349 -0.672654 0.512255 4 6 0 1.619880 0.633206 1.728988 5 6 0 -0.731385 0.736478 0.543848 6 6 0 1.357669 1.325089 0.547113 7 6 0 1.740817 -0.774321 -0.791329 8 6 0 1.786114 0.746703 -0.757226 9 6 0 -1.189080 -1.064529 -0.861904 10 8 0 -1.377175 0.099018 -1.635109 11 6 0 -1.121240 1.213525 -0.810829 12 8 0 -1.261228 2.309054 -1.330373 13 8 0 -1.393287 -2.125427 -1.429795 14 1 0 1.621246 -1.341480 2.631454 15 1 0 1.055500 -2.463230 0.451492 16 1 0 1.695921 1.166126 2.687678 17 1 0 2.775062 -1.170346 -0.995663 18 1 0 1.096258 -1.121174 -1.644356 19 1 0 1.164466 1.169129 -1.593005 20 1 0 2.842355 1.089263 -0.944997 21 1 0 1.200804 2.416031 0.560891 22 1 0 -0.982344 -1.327816 1.361261 23 1 0 -0.902176 1.364235 1.421618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.635084 2.170396 0.000000 4 C 1.396761 2.393930 2.985507 0.000000 5 C 2.985508 2.921203 1.410111 2.635084 0.000000 6 C 2.393930 2.710998 2.921203 1.394376 2.170396 7 C 2.494349 1.489763 2.833849 2.889249 3.190141 8 C 2.889249 2.519078 3.190142 2.494349 2.833849 9 C 3.781689 2.828681 1.488191 4.181541 2.330075 10 O 4.537052 3.707384 2.360350 4.537052 2.360350 11 C 4.181541 3.765836 2.330075 3.781690 1.488191 12 O 5.164024 4.835490 3.538910 4.524261 2.503284 13 O 4.524260 3.369236 2.503284 5.164024 3.538910 14 H 1.099487 2.172948 3.266867 2.171136 3.769732 15 H 2.172220 1.102249 2.560184 3.396827 3.666009 16 H 2.171136 3.394781 3.769731 1.099487 3.266867 17 H 2.975338 2.118089 3.887510 3.465684 4.277995 18 H 3.395622 2.154473 2.889217 3.838161 3.402850 19 H 3.838161 3.294704 3.402853 3.395623 2.889218 20 H 3.465682 3.258273 4.277996 2.975337 3.887510 21 H 3.396827 3.801553 3.666009 2.172220 2.560184 22 H 2.643793 2.423467 1.092578 3.279085 2.234380 23 H 3.279087 3.629932 2.234380 2.643794 1.092578 6 7 8 9 10 6 C 0.000000 7 C 2.519077 0.000000 8 C 1.489763 1.522081 0.000000 9 C 3.765837 2.945080 3.484724 0.000000 10 O 3.707386 3.346126 3.346128 1.409634 0.000000 11 C 2.828681 3.484721 2.945080 2.279637 1.409634 12 O 3.369237 4.337054 3.472136 3.406719 2.233958 13 O 4.835492 3.472137 4.337058 1.220535 2.233958 14 H 3.394781 3.471515 3.983822 4.492013 5.410094 15 H 3.801553 2.206054 3.506916 2.952882 4.103282 16 H 2.172948 3.983823 3.471515 5.089066 5.410095 17 H 3.258274 1.126166 2.170241 3.967810 4.388764 18 H 3.294703 1.124018 2.179877 2.416239 2.758047 19 H 2.154473 2.179877 1.124018 3.326097 2.758052 20 H 2.118089 2.170241 1.126166 4.571454 4.388767 21 H 1.102249 3.506916 2.206054 4.455356 4.103285 22 H 3.629931 3.515055 4.056596 2.248226 3.342151 23 H 2.423466 4.056595 3.515054 3.345995 3.342151 11 12 13 14 15 11 C 0.000000 12 O 1.220535 0.000000 13 O 3.406719 4.437561 0.000000 14 H 5.089066 6.109920 5.118176 0.000000 15 H 4.455354 5.596156 3.106431 2.516074 0.000000 16 H 4.492015 5.118179 6.109920 2.509347 4.310788 17 H 4.571452 5.339465 4.298347 3.810060 2.592817 18 H 3.326091 4.174061 2.693028 4.313548 2.489047 19 H 2.416240 2.693026 4.174068 4.935368 4.169637 20 H 3.967811 4.298347 5.339469 4.493398 4.214646 21 H 2.952884 3.106433 5.596158 4.310788 4.882650 22 H 3.345995 4.533155 2.931732 2.896940 2.503928 23 H 2.248226 2.931732 4.533154 3.892589 4.407168 16 17 18 19 20 16 H 0.000000 17 H 4.493400 0.000000 18 H 4.935368 1.800445 0.000000 19 H 4.313549 2.902410 2.291894 0.000000 20 H 3.810059 2.261178 2.902411 1.800445 0.000000 21 H 2.516074 4.214647 4.169636 2.489046 2.592817 22 H 3.892587 4.438242 3.660194 4.423937 5.078329 23 H 2.896941 5.078329 4.423934 3.660194 4.438241 21 22 23 21 H 0.000000 22 H 4.407167 0.000000 23 H 2.503927 2.693920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306621 -0.698383 -0.663502 2 6 0 -1.370630 -1.355499 0.134247 3 6 0 0.292079 -0.705056 -1.099829 4 6 0 -2.306623 0.698378 -0.663503 5 6 0 0.292078 0.705055 -1.099829 6 6 0 -1.370632 1.355498 0.134244 7 6 0 -0.965837 -0.761039 1.438914 8 6 0 -0.965840 0.761042 1.438912 9 6 0 1.425085 -1.139818 -0.238440 10 8 0 2.077238 0.000001 0.273981 11 6 0 1.425083 1.139819 -0.238441 12 8 0 1.885928 2.218781 0.097963 13 8 0 1.885931 -2.218780 0.097964 14 1 0 -2.915032 -1.254678 -1.390994 15 1 0 -1.211790 -2.441325 0.030787 16 1 0 -2.915034 1.254669 -1.390998 17 1 0 -1.692807 -1.130588 2.215573 18 1 0 0.044943 -1.145943 1.744836 19 1 0 0.044939 1.145950 1.744835 20 1 0 -1.692812 1.130590 2.215569 21 1 0 -1.211795 2.441324 0.030781 22 1 0 -0.066120 -1.346961 -1.908147 23 1 0 -0.066121 1.346959 -1.908148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8808633 0.6754181 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080715 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 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 4.151514 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151514 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.264536 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677298 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263258 13 O 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 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263258 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861887 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892504 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897100 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861887 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829378 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829378 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.080715 3 C -0.205188 4 C -0.148966 5 C -0.205188 6 C -0.080715 7 C -0.151514 8 C -0.151514 9 C 0.322702 10 O -0.264536 11 C 0.322702 12 O -0.263258 13 O -0.263258 14 H 0.140077 15 H 0.138113 16 H 0.140077 17 H 0.102900 18 H 0.107496 19 H 0.107496 20 H 0.102900 21 H 0.138113 22 H 0.170622 23 H 0.170622 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008889 2 C 0.057398 3 C -0.034566 4 C -0.008889 5 C -0.034566 6 C 0.057398 7 C 0.058882 8 C 0.058882 9 C 0.322702 10 O -0.264536 11 C 0.322702 12 O -0.263258 13 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157084 2 C -0.119444 3 C -0.136068 4 C -0.157084 5 C -0.136068 6 C -0.119444 7 C -0.063176 8 C -0.063175 9 C 1.154993 10 O -0.819597 11 C 1.154993 12 O -0.718154 13 O -0.718154 14 H 0.140653 15 H 0.098365 16 H 0.140653 17 H 0.058142 18 H 0.057113 19 H 0.057113 20 H 0.058142 21 H 0.098365 22 H 0.094450 23 H 0.094450 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016431 2 C -0.021080 3 C -0.041618 4 C -0.016432 5 C -0.041618 6 C -0.021079 7 C 0.052079 8 C 0.052079 9 C 1.154993 10 O -0.819597 11 C 1.154993 12 O -0.718154 13 O -0.718154 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705604867540D+02 E-N=-7.441694211464D+02 KE=-1.462535048924D+02 Exact polarizability: 112.809 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1933 -1.4071 -1.3170 -0.0047 0.2256 1.0568 Low frequencies --- 2.1802 60.8550 123.8668 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3337590 16.5304461 8.9835658 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 -- -812.1933 60.8550 123.8668 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8966 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 0.08 -0.15 -0.02 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 0.15 -0.06 -0.03 3 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 -0.01 0.18 -0.06 4 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 -0.08 -0.15 0.02 5 6 -0.25 0.13 0.23 0.01 0.03 0.03 0.01 0.18 0.06 6 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 -0.15 -0.06 0.03 7 6 0.00 0.00 0.00 0.10 0.18 0.05 0.04 -0.04 0.00 8 6 0.00 0.00 0.00 -0.10 0.18 -0.05 -0.04 -0.04 0.00 9 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 -0.11 0.07 0.00 10 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 0.11 0.07 0.00 12 8 0.01 0.00 0.00 -0.01 -0.07 0.19 0.33 0.01 -0.11 13 8 0.01 0.00 0.00 0.01 -0.07 -0.19 -0.33 0.01 0.11 14 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 0.15 -0.21 -0.04 15 1 0.04 0.02 -0.05 0.16 0.04 0.22 0.30 -0.04 -0.05 16 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 -0.15 -0.21 0.04 17 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 0.02 -0.09 -0.05 18 1 -0.02 0.01 0.08 0.16 0.33 0.02 0.05 0.02 0.06 19 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 -0.05 0.02 -0.06 20 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 -0.02 -0.09 0.05 21 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 -0.30 -0.04 0.05 22 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 0.26 -0.13 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 0.26 0.13 4 5 6 A A A Frequencies -- 139.2146 167.4988 218.9232 Red. masses -- 8.3667 14.3972 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 4 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 5 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 7 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 8 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 9 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 10 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 11 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 12 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 13 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 14 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 15 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 16 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 17 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 18 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 19 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 20 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 21 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 22 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.7602 257.8345 359.4501 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 3 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 4 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 5 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 6 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 7 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 8 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 9 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 10 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 11 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 12 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 13 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 14 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 15 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 16 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 17 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 18 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 19 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 20 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 21 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 22 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 23 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6281 446.5993 500.8203 Red. masses -- 11.0336 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 3 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 5 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 6 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 7 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 8 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 9 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 10 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 11 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 12 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 13 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 14 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 15 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 16 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 17 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 18 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 19 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 20 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 21 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 22 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 23 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 13 14 15 A A A Frequencies -- 554.9207 581.9276 601.5120 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4598 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 5 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 6 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 7 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 8 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 9 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 10 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 11 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 12 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 13 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 14 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 15 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 16 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 17 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 18 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 19 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 20 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 21 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 22 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 23 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2425 698.0952 734.5365 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 3 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 4 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 6 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 7 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 8 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 9 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 10 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 11 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 12 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 13 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 14 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 15 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 16 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 17 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 18 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 19 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 21 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 22 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 23 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5546 802.3415 819.7736 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5754 72.0889 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 5 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 6 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 7 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 8 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 9 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 12 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 15 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 16 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 17 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 18 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 19 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 20 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 21 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 22 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 23 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 22 23 24 A A A Frequencies -- 877.5844 891.9308 971.0806 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6385 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 0.05 -0.01 -0.04 0.00 -0.03 -0.09 2 6 0.03 -0.08 -0.01 0.01 0.02 -0.01 0.01 0.05 -0.01 3 6 0.00 0.04 0.02 0.00 0.02 0.01 -0.06 -0.01 0.02 4 6 -0.08 0.04 -0.02 0.05 0.01 -0.04 0.00 -0.03 0.09 5 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.06 -0.01 -0.02 6 6 -0.03 -0.08 0.01 0.01 -0.02 -0.01 -0.01 0.05 0.01 7 6 0.03 0.02 -0.06 -0.02 0.01 0.00 -0.02 -0.02 0.07 8 6 -0.03 0.02 0.06 -0.02 -0.01 0.00 0.02 -0.02 -0.07 9 6 0.02 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 12 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.05 0.01 0.15 -0.29 -0.06 0.28 -0.25 -0.03 0.13 15 1 -0.51 -0.18 0.28 0.24 0.06 -0.09 -0.18 0.01 0.15 16 1 0.05 0.01 -0.15 -0.29 0.06 0.28 0.25 -0.03 -0.13 17 1 -0.14 0.03 -0.19 0.06 -0.09 0.02 0.11 0.00 0.18 18 1 -0.03 0.03 0.11 0.04 0.08 -0.07 0.02 -0.02 -0.05 19 1 0.03 0.03 -0.11 0.04 -0.08 -0.07 -0.02 -0.02 0.05 20 1 0.14 0.03 0.19 0.06 0.09 0.02 -0.11 0.00 -0.18 21 1 0.51 -0.18 -0.28 0.24 -0.06 -0.09 0.18 0.01 -0.15 22 1 0.02 0.07 -0.02 -0.38 -0.09 0.28 0.41 0.16 -0.32 23 1 -0.02 0.07 0.02 -0.38 0.09 0.28 -0.41 0.16 0.32 25 26 27 A A A Frequencies -- 976.7601 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 2 6 0.07 0.04 -0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 3 6 0.01 0.00 -0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 4 6 -0.02 0.00 0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 5 6 0.01 0.00 -0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 6 6 0.07 -0.04 -0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 7 6 -0.03 0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 0.03 8 6 -0.03 -0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 9 6 -0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 0.01 10 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 12 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.20 0.00 -0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 15 1 -0.37 -0.05 0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 16 1 0.20 0.00 -0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 17 1 0.03 -0.15 -0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 18 1 0.04 0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 19 1 0.04 -0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 20 1 0.03 0.15 -0.06 0.03 0.01 0.04 0.08 -0.14 0.13 21 1 -0.37 0.05 0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 22 1 -0.26 -0.17 0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 23 1 -0.26 0.17 0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1428 1063.8560 1068.9950 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 3 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 4 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 5 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 6 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 7 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 8 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 9 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 10 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 11 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 12 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 13 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 14 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 15 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 16 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 17 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 18 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 19 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 20 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 21 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 22 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 23 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9803 1099.5858 1101.8409 Red. masses -- 1.1732 5.1425 1.6995 Frc consts -- 0.8303 3.6634 1.2156 IR Inten -- 3.2123 2.8594 9.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 3 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 5 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 6 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 7 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 8 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 9 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 10 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 11 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 12 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 13 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 14 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 15 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 16 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 17 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 18 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 19 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 20 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 21 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 22 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 23 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6180 1167.5002 1182.3578 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 2 6 0.03 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.03 -0.03 0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 5 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 6 0.03 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 7 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 0.02 0.05 8 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 9 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 11 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.03 0.01 0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 15 1 -0.12 0.02 -0.08 0.06 0.00 0.12 0.20 -0.05 0.38 16 1 0.03 -0.01 0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 17 1 0.09 0.38 0.29 -0.01 -0.51 -0.17 0.05 0.10 0.12 18 1 -0.09 -0.35 -0.30 0.07 0.41 0.08 -0.02 -0.08 0.01 19 1 -0.09 0.35 -0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 20 1 0.09 -0.38 0.29 0.01 -0.51 0.17 0.05 -0.10 0.12 21 1 -0.12 -0.02 -0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 22 1 -0.09 0.03 0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 23 1 -0.09 -0.03 0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.6997 1203.0922 1208.2666 Red. masses -- 1.4779 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0923 0.8586 162.6552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 4 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 5 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 6 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 7 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 8 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 9 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 10 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 11 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 12 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 13 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 14 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 15 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 16 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 17 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 18 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 19 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 20 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 21 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 22 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 23 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7586 1303.9939 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 0.06 -0.02 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 -0.07 3 6 0.01 -0.01 0.00 0.17 -0.09 0.16 0.01 0.00 0.01 4 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 0.06 0.02 5 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 -0.01 0.00 -0.01 6 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 0.07 7 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 -0.05 -0.01 8 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 0.01 9 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 14 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 0.18 -0.39 0.14 15 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 -0.02 0.31 16 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 -0.18 -0.39 -0.14 17 1 0.07 0.36 0.22 0.02 -0.03 0.00 0.02 0.22 0.12 18 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 0.05 0.23 0.16 19 1 0.06 -0.40 0.28 0.01 -0.05 0.02 -0.05 0.23 -0.16 20 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 -0.02 0.22 -0.12 21 1 -0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 -0.02 -0.31 22 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 -0.02 0.03 0.00 23 1 -0.05 0.00 0.02 0.21 0.57 0.21 0.02 0.03 0.00 43 44 45 A A A Frequencies -- 1391.5397 1401.5410 1409.4236 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4130 5.3842 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 5 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 7 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 8 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 9 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 15 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 16 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 17 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 18 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 19 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 20 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 21 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 22 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 23 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1974 1442.3964 1470.7318 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 2 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 4 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 6 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 7 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 8 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 9 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 10 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 15 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 16 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 17 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 18 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 19 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 20 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 21 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 22 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 23 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1335 1665.6960 1691.7640 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.23 -0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 2 6 0.17 -0.01 0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 3 6 -0.01 0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 4 6 -0.09 0.23 -0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 5 6 -0.01 -0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 6 6 0.17 0.01 0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 7 6 -0.03 -0.03 -0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 8 6 -0.03 0.03 -0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 -0.26 0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 15 1 -0.25 -0.05 -0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 16 1 -0.26 -0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 17 1 0.00 -0.08 -0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 18 1 -0.03 -0.12 -0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 19 1 -0.03 0.12 -0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 20 1 0.00 0.08 -0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 21 1 -0.25 0.05 -0.29 0.10 0.10 0.08 0.04 -0.15 0.13 22 1 0.07 0.02 0.01 0.09 0.05 0.18 0.01 0.00 0.00 23 1 0.07 -0.02 0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3483 202.3302 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 9 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 10 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 12 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 13 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 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 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 18 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 19 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 20 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 21 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4053 3071.9412 3073.1781 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7067 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 8 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 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 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 18 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 -0.49 0.18 -0.13 19 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.18 0.13 20 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6602 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6935 4.6756 32.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 15 1 -0.10 0.69 0.07 -0.10 0.68 0.07 -0.02 0.11 0.01 16 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.10 0.69 -0.07 -0.10 -0.68 0.07 0.02 0.11 -0.01 22 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8604 3224.5033 3230.5993 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2446 46.3274 82.8253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 15 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 16 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 22 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 23 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 ------------------- - 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 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199432048.832262672.03575 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165088D-68 -68.782284 -158.377061 Total V=0 0.281765D+17 16.449888 37.877266 Vib (Bot) 0.173527D-82 -82.760633 -190.563401 Vib (Bot) 1 0.339302D+01 0.530586 1.221721 Vib (Bot) 2 0.164832D+01 0.217041 0.499754 Vib (Bot) 3 0.146090D+01 0.164621 0.379053 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100995 Vib (Bot) 6 0.837215D+00 -0.077163 -0.177675 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282205 Vib (Bot) 8 0.510106D+00 -0.292339 -0.673136 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385042D+00 -0.414491 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114958 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296168D+03 2.471538 5.690926 Vib (V=0) 1 0.392966D+01 0.594355 1.368554 Vib (V=0) 2 0.222248D+01 0.346838 0.798625 Vib (V=0) 3 0.204410D+01 0.310501 0.714955 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147516D+01 0.168838 0.388763 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194159 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000009 -0.000000013 2 6 0.000000008 -0.000000016 0.000000022 3 6 -0.000000017 0.000000011 -0.000000005 4 6 -0.000000008 0.000000010 -0.000000012 5 6 -0.000000016 0.000000007 0.000000008 6 6 0.000000024 0.000000011 0.000000017 7 6 0.000000015 0.000000000 -0.000000004 8 6 0.000000001 -0.000000008 -0.000000012 9 6 -0.000000012 -0.000000027 0.000000005 10 8 -0.000000020 0.000000018 -0.000000007 11 6 -0.000000002 -0.000000002 0.000000002 12 8 0.000000000 0.000000002 -0.000000001 13 8 0.000000004 0.000000005 -0.000000001 14 1 0.000000001 0.000000002 0.000000000 15 1 0.000000003 0.000000000 0.000000004 16 1 -0.000000003 0.000000000 -0.000000003 17 1 -0.000000001 0.000000002 0.000000000 18 1 0.000000021 0.000000005 -0.000000004 19 1 -0.000000001 -0.000000001 0.000000000 20 1 0.000000001 -0.000000007 0.000000001 21 1 0.000000000 0.000000001 0.000000001 22 1 0.000000001 -0.000000003 0.000000001 23 1 0.000000001 0.000000000 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000027 RMS 0.000000009 1|1|UNPC-CH-LAPTOP-15|Freq|RAM1|ZDO|C10H10O3|KR207|15-Dec-2009|0||# op t=(calcall,ts,noeigen) freq am1 geom=connectivity||exotsda optfreq||0, 1|C,1.5783134423,-0.7625854197,1.6976926728|C,1.2769913291,-1.38402752 93,0.48637112|C,-0.7733491455,-0.6726539121,0.5122551111|C,1.619879793 5,0.6332058853,1.7289881747|C,-0.731385268,0.7364781961,0.5438482868|C 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Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:33:55 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; --------------- exotsda optfreq --------------- Redundant internal coordinates taken from checkpoint file: D:\Module 3\Diels Alder\reaction\exotsda_optfreq.chk Charge = 0 Multiplicity = 1 C,0,1.5783134423,-0.7625854197,1.6976926728 C,0,1.2769913291,-1.3840275293,0.48637112 C,0,-0.7733491455,-0.6726539121,0.5122551111 C,0,1.6198797935,0.6332058853,1.7289881747 C,0,-0.731385268,0.7364781961,0.5438482868 C,0,1.3576685019,1.3250885121,0.5471130083 C,0,1.7408167018,-0.7743210647,-0.7913294601 C,0,1.7861135715,0.7467030657,-0.7572258262 C,0,-1.1890803697,-1.0645292712,-0.8619036936 O,0,-1.3771752927,0.0990175418,-1.635108665 C,0,-1.1212395747,1.2135251439,-0.8108291889 O,0,-1.2612277237,2.3090539379,-1.330372937 O,0,-1.3932874691,-2.1254274165,-1.4297948193 H,0,1.6212456593,-1.3414795012,2.6314543387 H,0,1.0555003148,-2.4632296929,0.4514917503 H,0,1.6959214581,1.1661256445,2.6876782058 H,0,2.77506204,-1.1703455429,-0.9956625637 H,0,1.0962580671,-1.1211736483,-1.6443559672 H,0,1.1644656555,1.1691294463,-1.5930048295 H,0,2.8423545981,1.0892634389,-0.9449972935 H,0,1.2008040487,2.4160311493,0.5608910748 H,0,-0.9823443959,-1.3278156818,1.3612610538 H,0,-0.9021758422,1.3642351189,1.421617557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4101 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4882 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1704 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.4882 calculate D2E/DX2 analytically ! ! R14 R(5,23) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5221 calculate D2E/DX2 analytically ! ! R18 R(7,17) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(7,18) 1.124 calculate D2E/DX2 analytically ! ! R20 R(8,19) 1.124 calculate D2E/DX2 analytically ! ! R21 R(8,20) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1163 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.7678 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.3949 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 92.7345 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.6948 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 120.4823 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 99.7998 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 97.5538 calculate D2E/DX2 analytically ! ! A9 A(7,2,15) 115.8572 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 107.4389 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 99.5891 calculate D2E/DX2 analytically ! ! A12 A(2,3,22) 89.6236 calculate D2E/DX2 analytically ! ! A13 A(5,3,9) 106.9862 calculate D2E/DX2 analytically ! ! A14 A(5,3,22) 125.9808 calculate D2E/DX2 analytically ! ! A15 A(9,3,22) 120.4102 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 118.1163 calculate D2E/DX2 analytically ! ! A17 A(1,4,16) 120.3949 calculate D2E/DX2 analytically ! ! A18 A(6,4,16) 120.7678 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 107.4389 calculate D2E/DX2 analytically ! ! A20 A(3,5,11) 106.9862 calculate D2E/DX2 analytically ! ! A21 A(3,5,23) 125.9808 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 99.5892 calculate D2E/DX2 analytically ! ! A23 A(6,5,23) 89.6236 calculate D2E/DX2 analytically ! ! A24 A(11,5,23) 120.4101 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 92.7345 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 119.6948 calculate D2E/DX2 analytically ! ! A27 A(4,6,21) 120.4823 calculate D2E/DX2 analytically ! ! A28 A(5,6,8) 99.7998 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 97.5538 calculate D2E/DX2 analytically ! ! A30 A(8,6,21) 115.8572 calculate D2E/DX2 analytically ! ! A31 A(2,7,8) 113.5175 calculate D2E/DX2 analytically ! ! A32 A(2,7,17) 107.3148 calculate D2E/DX2 analytically ! ! A33 A(2,7,18) 110.246 calculate D2E/DX2 analytically ! ! A34 A(8,7,17) 109.1564 calculate D2E/DX2 analytically ! ! A35 A(8,7,18) 110.0255 calculate D2E/DX2 analytically ! ! A36 A(17,7,18) 106.2854 calculate D2E/DX2 analytically ! ! A37 A(6,8,7) 113.5175 calculate D2E/DX2 analytically ! ! A38 A(6,8,19) 110.246 calculate D2E/DX2 analytically ! ! A39 A(6,8,20) 107.3148 calculate D2E/DX2 analytically ! ! A40 A(7,8,19) 110.0255 calculate D2E/DX2 analytically ! ! A41 A(7,8,20) 109.1564 calculate D2E/DX2 analytically ! ! A42 A(19,8,20) 106.2854 calculate D2E/DX2 analytically ! ! A43 A(3,9,10) 109.0508 calculate D2E/DX2 analytically ! ! A44 A(3,9,13) 134.8497 calculate D2E/DX2 analytically ! ! A45 A(10,9,13) 116.0992 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 107.9172 calculate D2E/DX2 analytically ! ! A47 A(5,11,10) 109.0508 calculate D2E/DX2 analytically ! ! A48 A(5,11,12) 134.8497 calculate D2E/DX2 analytically ! ! A49 A(10,11,12) 116.0992 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -68.5497 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 34.359 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -168.9677 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 101.7599 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,7) -155.3313 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,15) 1.3419 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,16) 170.3472 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) -170.3472 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,16) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 59.3673 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 170.6902 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) -68.4952 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -61.3991 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,9) 49.9239 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,22) 170.7384 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,5) -179.3923 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) -68.0694 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,22) 52.7452 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,8) -32.879 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,17) 87.8198 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,18) -156.8354 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 65.9934 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,17) -173.3077 calculate D2E/DX2 analytically ! ! D25 D(3,2,7,18) -57.963 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,8) 169.4058 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,17) -69.8954 calculate D2E/DX2 analytically ! ! D28 D(15,2,7,18) 45.4493 calculate D2E/DX2 analytically ! ! D29 D(2,3,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(2,3,5,11) 106.1723 calculate D2E/DX2 analytically ! ! D31 D(2,3,5,23) -102.683 calculate D2E/DX2 analytically ! ! D32 D(9,3,5,6) -106.1724 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,11) 0.0 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,23) 151.1446 calculate D2E/DX2 analytically ! ! D35 D(22,3,5,6) 102.6829 calculate D2E/DX2 analytically ! ! D36 D(22,3,5,11) -151.1447 calculate D2E/DX2 analytically ! ! D37 D(22,3,5,23) 0.0 calculate D2E/DX2 analytically ! ! D38 D(2,3,9,10) -111.1104 calculate D2E/DX2 analytically ! ! D39 D(2,3,9,13) 69.057 calculate D2E/DX2 analytically ! ! D40 D(5,3,9,10) 0.5686 calculate D2E/DX2 analytically ! ! D41 D(5,3,9,13) -179.264 calculate D2E/DX2 analytically ! ! D42 D(22,3,9,10) 153.6436 calculate D2E/DX2 analytically ! ! D43 D(22,3,9,13) -26.1891 calculate D2E/DX2 analytically ! ! D44 D(1,4,6,5) 68.5497 calculate D2E/DX2 analytically ! ! D45 D(1,4,6,8) -34.3591 calculate D2E/DX2 analytically ! ! D46 D(1,4,6,21) 168.9677 calculate D2E/DX2 analytically ! ! D47 D(16,4,6,5) -101.7599 calculate D2E/DX2 analytically ! ! D48 D(16,4,6,8) 155.3313 calculate D2E/DX2 analytically ! ! D49 D(16,4,6,21) -1.3419 calculate D2E/DX2 analytically ! ! D50 D(3,5,6,4) -59.3671 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,8) 61.3992 calculate D2E/DX2 analytically ! ! D52 D(3,5,6,21) 179.3925 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,4) -170.6901 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,8) -49.9238 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,21) 68.0695 calculate D2E/DX2 analytically ! ! D56 D(23,5,6,4) 68.4954 calculate D2E/DX2 analytically ! ! D57 D(23,5,6,8) -170.7383 calculate D2E/DX2 analytically ! ! D58 D(23,5,6,21) -52.7451 calculate D2E/DX2 analytically ! ! D59 D(3,5,11,10) -0.5686 calculate D2E/DX2 analytically ! ! D60 D(3,5,11,12) 179.2641 calculate D2E/DX2 analytically ! ! D61 D(6,5,11,10) 111.1104 calculate D2E/DX2 analytically ! ! D62 D(6,5,11,12) -69.0569 calculate D2E/DX2 analytically ! ! D63 D(23,5,11,10) -153.6435 calculate D2E/DX2 analytically ! ! D64 D(23,5,11,12) 26.1891 calculate D2E/DX2 analytically ! ! D65 D(4,6,8,7) 32.8791 calculate D2E/DX2 analytically ! ! D66 D(4,6,8,19) 156.8356 calculate D2E/DX2 analytically ! ! D67 D(4,6,8,20) -87.8197 calculate D2E/DX2 analytically ! ! D68 D(5,6,8,7) -65.9933 calculate D2E/DX2 analytically ! ! D69 D(5,6,8,19) 57.9631 calculate D2E/DX2 analytically ! ! D70 D(5,6,8,20) 173.3078 calculate D2E/DX2 analytically ! ! D71 D(21,6,8,7) -169.4057 calculate D2E/DX2 analytically ! ! D72 D(21,6,8,19) -45.4493 calculate D2E/DX2 analytically ! ! D73 D(21,6,8,20) 69.8954 calculate D2E/DX2 analytically ! ! D74 D(2,7,8,6) -0.0001 calculate D2E/DX2 analytically ! ! D75 D(2,7,8,19) -124.0763 calculate D2E/DX2 analytically ! ! D76 D(2,7,8,20) 119.6553 calculate D2E/DX2 analytically ! ! D77 D(17,7,8,6) -119.6555 calculate D2E/DX2 analytically ! ! D78 D(17,7,8,19) 116.2683 calculate D2E/DX2 analytically ! ! D79 D(17,7,8,20) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(18,7,8,6) 124.0762 calculate D2E/DX2 analytically ! ! D81 D(18,7,8,19) -0.0001 calculate D2E/DX2 analytically ! ! D82 D(18,7,8,20) -116.2685 calculate D2E/DX2 analytically ! ! D83 D(3,9,10,11) -0.9242 calculate D2E/DX2 analytically ! ! D84 D(13,9,10,11) 178.9436 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,5) 0.9242 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,12) -178.9436 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578313 -0.762585 1.697693 2 6 0 1.276991 -1.384028 0.486371 3 6 0 -0.773349 -0.672654 0.512255 4 6 0 1.619880 0.633206 1.728988 5 6 0 -0.731385 0.736478 0.543848 6 6 0 1.357669 1.325089 0.547113 7 6 0 1.740817 -0.774321 -0.791329 8 6 0 1.786114 0.746703 -0.757226 9 6 0 -1.189080 -1.064529 -0.861904 10 8 0 -1.377175 0.099018 -1.635109 11 6 0 -1.121240 1.213525 -0.810829 12 8 0 -1.261228 2.309054 -1.330373 13 8 0 -1.393287 -2.125427 -1.429795 14 1 0 1.621246 -1.341480 2.631454 15 1 0 1.055500 -2.463230 0.451492 16 1 0 1.695921 1.166126 2.687678 17 1 0 2.775062 -1.170346 -0.995663 18 1 0 1.096258 -1.121174 -1.644356 19 1 0 1.164466 1.169129 -1.593005 20 1 0 2.842355 1.089263 -0.944997 21 1 0 1.200804 2.416031 0.560891 22 1 0 -0.982344 -1.327816 1.361261 23 1 0 -0.902176 1.364235 1.421618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.635084 2.170396 0.000000 4 C 1.396761 2.393930 2.985507 0.000000 5 C 2.985508 2.921203 1.410111 2.635084 0.000000 6 C 2.393930 2.710998 2.921203 1.394376 2.170396 7 C 2.494349 1.489763 2.833849 2.889249 3.190141 8 C 2.889249 2.519078 3.190142 2.494349 2.833849 9 C 3.781689 2.828681 1.488191 4.181541 2.330075 10 O 4.537052 3.707384 2.360350 4.537052 2.360350 11 C 4.181541 3.765836 2.330075 3.781690 1.488191 12 O 5.164024 4.835490 3.538910 4.524261 2.503284 13 O 4.524260 3.369236 2.503284 5.164024 3.538910 14 H 1.099487 2.172948 3.266867 2.171136 3.769732 15 H 2.172220 1.102249 2.560184 3.396827 3.666009 16 H 2.171136 3.394781 3.769731 1.099487 3.266867 17 H 2.975338 2.118089 3.887510 3.465684 4.277995 18 H 3.395622 2.154473 2.889217 3.838161 3.402850 19 H 3.838161 3.294704 3.402853 3.395623 2.889218 20 H 3.465682 3.258273 4.277996 2.975337 3.887510 21 H 3.396827 3.801553 3.666009 2.172220 2.560184 22 H 2.643793 2.423467 1.092578 3.279085 2.234380 23 H 3.279087 3.629932 2.234380 2.643794 1.092578 6 7 8 9 10 6 C 0.000000 7 C 2.519077 0.000000 8 C 1.489763 1.522081 0.000000 9 C 3.765837 2.945080 3.484724 0.000000 10 O 3.707386 3.346126 3.346128 1.409634 0.000000 11 C 2.828681 3.484721 2.945080 2.279637 1.409634 12 O 3.369237 4.337054 3.472136 3.406719 2.233958 13 O 4.835492 3.472137 4.337058 1.220535 2.233958 14 H 3.394781 3.471515 3.983822 4.492013 5.410094 15 H 3.801553 2.206054 3.506916 2.952882 4.103282 16 H 2.172948 3.983823 3.471515 5.089066 5.410095 17 H 3.258274 1.126166 2.170241 3.967810 4.388764 18 H 3.294703 1.124018 2.179877 2.416239 2.758047 19 H 2.154473 2.179877 1.124018 3.326097 2.758052 20 H 2.118089 2.170241 1.126166 4.571454 4.388767 21 H 1.102249 3.506916 2.206054 4.455356 4.103285 22 H 3.629931 3.515055 4.056596 2.248226 3.342151 23 H 2.423466 4.056595 3.515054 3.345995 3.342151 11 12 13 14 15 11 C 0.000000 12 O 1.220535 0.000000 13 O 3.406719 4.437561 0.000000 14 H 5.089066 6.109920 5.118176 0.000000 15 H 4.455354 5.596156 3.106431 2.516074 0.000000 16 H 4.492015 5.118179 6.109920 2.509347 4.310788 17 H 4.571452 5.339465 4.298347 3.810060 2.592817 18 H 3.326091 4.174061 2.693028 4.313548 2.489047 19 H 2.416240 2.693026 4.174068 4.935368 4.169637 20 H 3.967811 4.298347 5.339469 4.493398 4.214646 21 H 2.952884 3.106433 5.596158 4.310788 4.882650 22 H 3.345995 4.533155 2.931732 2.896940 2.503928 23 H 2.248226 2.931732 4.533154 3.892589 4.407168 16 17 18 19 20 16 H 0.000000 17 H 4.493400 0.000000 18 H 4.935368 1.800445 0.000000 19 H 4.313549 2.902410 2.291894 0.000000 20 H 3.810059 2.261178 2.902411 1.800445 0.000000 21 H 2.516074 4.214647 4.169636 2.489046 2.592817 22 H 3.892587 4.438242 3.660194 4.423937 5.078329 23 H 2.896941 5.078329 4.423934 3.660194 4.438241 21 22 23 21 H 0.000000 22 H 4.407167 0.000000 23 H 2.503927 2.693920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306621 -0.698383 -0.663502 2 6 0 -1.370630 -1.355499 0.134247 3 6 0 0.292079 -0.705056 -1.099829 4 6 0 -2.306623 0.698378 -0.663503 5 6 0 0.292078 0.705055 -1.099829 6 6 0 -1.370632 1.355498 0.134244 7 6 0 -0.965837 -0.761039 1.438914 8 6 0 -0.965840 0.761042 1.438912 9 6 0 1.425085 -1.139818 -0.238440 10 8 0 2.077238 0.000001 0.273981 11 6 0 1.425083 1.139819 -0.238441 12 8 0 1.885928 2.218781 0.097963 13 8 0 1.885931 -2.218780 0.097964 14 1 0 -2.915032 -1.254678 -1.390994 15 1 0 -1.211790 -2.441325 0.030787 16 1 0 -2.915034 1.254669 -1.390998 17 1 0 -1.692807 -1.130588 2.215573 18 1 0 0.044943 -1.145943 1.744836 19 1 0 0.044939 1.145950 1.744835 20 1 0 -1.692812 1.130590 2.215569 21 1 0 -1.211795 2.441324 0.030781 22 1 0 -0.066120 -1.346961 -1.908147 23 1 0 -0.066121 1.346959 -1.908148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200797 0.8808633 0.6754181 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604867540 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\Module 3\Diels Alder\reaction\e xotsda_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198513905E-01 A.U. after 2 cycles Convg = 0.8699D-09 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205188 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080715 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 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 4.151514 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151514 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.264536 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677298 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263258 13 O 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 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.263258 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861887 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892504 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897100 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861887 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829378 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829378 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.080715 3 C -0.205188 4 C -0.148966 5 C -0.205188 6 C -0.080715 7 C -0.151514 8 C -0.151514 9 C 0.322702 10 O -0.264536 11 C 0.322702 12 O -0.263258 13 O -0.263258 14 H 0.140077 15 H 0.138113 16 H 0.140077 17 H 0.102900 18 H 0.107496 19 H 0.107496 20 H 0.102900 21 H 0.138113 22 H 0.170622 23 H 0.170622 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008889 2 C 0.057398 3 C -0.034566 4 C -0.008889 5 C -0.034566 6 C 0.057398 7 C 0.058882 8 C 0.058882 9 C 0.322702 10 O -0.264536 11 C 0.322702 12 O -0.263258 13 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157084 2 C -0.119444 3 C -0.136068 4 C -0.157084 5 C -0.136068 6 C -0.119444 7 C -0.063176 8 C -0.063175 9 C 1.154993 10 O -0.819597 11 C 1.154993 12 O -0.718154 13 O -0.718154 14 H 0.140653 15 H 0.098365 16 H 0.140653 17 H 0.058142 18 H 0.057113 19 H 0.057113 20 H 0.058142 21 H 0.098365 22 H 0.094450 23 H 0.094450 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016431 2 C -0.021080 3 C -0.041618 4 C -0.016432 5 C -0.041618 6 C -0.021079 7 C 0.052079 8 C 0.052079 9 C 1.154993 10 O -0.819597 11 C 1.154993 12 O -0.718154 13 O -0.718154 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705604867540D+02 E-N=-7.441694211224D+02 KE=-1.462535049042D+02 Exact polarizability: 112.809 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1933 -1.4070 -1.3170 -0.0047 0.2256 1.0568 Low frequencies --- 2.1802 60.8550 123.8668 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3337583 16.5304462 8.9835657 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 -- -812.1933 60.8550 123.8668 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8966 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 0.08 -0.15 -0.02 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 0.15 -0.06 -0.03 3 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 -0.01 0.18 -0.06 4 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 -0.08 -0.15 0.02 5 6 -0.25 0.13 0.23 0.01 0.03 0.03 0.01 0.18 0.06 6 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 -0.15 -0.06 0.03 7 6 0.00 0.00 0.00 0.10 0.18 0.05 0.04 -0.04 0.00 8 6 0.00 0.00 0.00 -0.10 0.18 -0.05 -0.04 -0.04 0.00 9 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 -0.11 0.07 0.00 10 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 0.11 0.07 0.00 12 8 0.01 0.00 0.00 -0.01 -0.07 0.19 0.33 0.01 -0.11 13 8 0.01 0.00 0.00 0.01 -0.07 -0.19 -0.33 0.01 0.11 14 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 0.15 -0.21 -0.04 15 1 0.04 0.02 -0.05 0.16 0.04 0.22 0.30 -0.04 -0.05 16 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 -0.15 -0.21 0.04 17 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 0.02 -0.09 -0.05 18 1 -0.02 0.01 0.08 0.16 0.33 0.02 0.05 0.02 0.06 19 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 -0.05 0.02 -0.06 20 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 -0.02 -0.09 0.05 21 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 -0.30 -0.04 0.05 22 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 0.26 -0.13 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 0.26 0.13 4 5 6 A A A Frequencies -- 139.2146 167.4988 218.9232 Red. masses -- 8.3667 14.3972 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 4 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 5 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 7 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 8 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 9 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 10 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 11 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 12 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 13 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 14 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 15 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 16 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 17 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 18 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 19 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 20 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 21 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 22 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 23 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.7602 257.8346 359.4501 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 3 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 4 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 5 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 6 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 7 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 8 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 9 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 10 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 11 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 12 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 13 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 14 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 15 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 16 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 17 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 18 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 19 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 20 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 21 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 22 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 23 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6281 446.5993 500.8203 Red. masses -- 11.0336 7.0441 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 2 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 3 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 5 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 6 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 7 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 8 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 9 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 10 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 11 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 12 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 13 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 14 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 15 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 16 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 17 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 18 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 19 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 20 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 21 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 22 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 23 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 13 14 15 A A A Frequencies -- 554.9207 581.9276 601.5120 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4598 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 5 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 0.04 0.01 -0.04 6 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 7 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 8 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 9 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 10 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 11 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 12 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 13 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 14 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 15 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 16 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 17 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 18 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 19 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 20 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 21 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 22 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 23 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2425 698.0952 734.5365 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 3 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 4 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 5 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 6 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 7 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 8 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 9 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 10 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 11 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 12 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 13 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 14 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 15 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 16 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 17 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 18 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 19 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 21 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 22 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 23 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5546 802.3415 819.7736 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5754 72.0889 0.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 5 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 6 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 7 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 8 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 9 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 12 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 15 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 16 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 17 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 18 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 19 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 20 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 21 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 22 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 23 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 22 23 24 A A A Frequencies -- 877.5844 891.9308 971.0806 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6385 1.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 0.05 -0.01 -0.04 0.00 -0.03 -0.09 2 6 0.03 -0.08 -0.01 0.01 0.02 -0.01 0.01 0.05 -0.01 3 6 0.00 0.04 0.02 0.00 0.02 0.01 -0.06 -0.01 0.02 4 6 -0.08 0.04 -0.02 0.05 0.01 -0.04 0.00 -0.03 0.09 5 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.06 -0.01 -0.02 6 6 -0.03 -0.08 0.01 0.01 -0.02 -0.01 -0.01 0.05 0.01 7 6 0.03 0.02 -0.06 -0.02 0.01 0.00 -0.02 -0.02 0.07 8 6 -0.03 0.02 0.06 -0.02 -0.01 0.00 0.02 -0.02 -0.07 9 6 0.02 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 12 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.05 0.01 0.15 -0.29 -0.06 0.28 -0.25 -0.03 0.13 15 1 -0.51 -0.18 0.28 0.24 0.06 -0.09 -0.18 0.01 0.15 16 1 0.05 0.01 -0.15 -0.29 0.06 0.28 0.25 -0.03 -0.13 17 1 -0.14 0.03 -0.19 0.06 -0.09 0.02 0.11 0.00 0.18 18 1 -0.03 0.03 0.11 0.04 0.08 -0.07 0.02 -0.02 -0.05 19 1 0.03 0.03 -0.11 0.04 -0.08 -0.07 -0.02 -0.02 0.05 20 1 0.14 0.03 0.19 0.06 0.09 0.02 -0.11 0.00 -0.18 21 1 0.51 -0.18 -0.28 0.24 -0.06 -0.09 0.18 0.01 -0.15 22 1 0.02 0.07 -0.02 -0.38 -0.09 0.28 0.41 0.16 -0.32 23 1 -0.02 0.07 0.02 -0.38 0.09 0.28 -0.41 0.16 0.32 25 26 27 A A A Frequencies -- 976.7601 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 2 6 0.07 0.04 -0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 3 6 0.01 0.00 -0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 4 6 -0.02 0.00 0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 5 6 0.01 0.00 -0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 6 6 0.07 -0.04 -0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 7 6 -0.03 0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 0.03 8 6 -0.03 -0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 9 6 -0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 0.01 10 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 12 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.20 0.00 -0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 15 1 -0.37 -0.05 0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 16 1 0.20 0.00 -0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 17 1 0.03 -0.15 -0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 18 1 0.04 0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 19 1 0.04 -0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 20 1 0.03 0.15 -0.06 0.03 0.01 0.04 0.08 -0.14 0.13 21 1 -0.37 0.05 0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 22 1 -0.26 -0.17 0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 23 1 -0.26 0.17 0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1428 1063.8560 1068.9950 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 3 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 4 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 5 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 6 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 7 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 8 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 9 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 10 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 11 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 12 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 13 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 14 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 15 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 16 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 17 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 18 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 19 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 20 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 21 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 22 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 23 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9803 1099.5858 1101.8409 Red. masses -- 1.1732 5.1425 1.6995 Frc consts -- 0.8303 3.6634 1.2156 IR Inten -- 3.2123 2.8594 9.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 3 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 5 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 6 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 7 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 8 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 9 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 10 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 11 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 12 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 13 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 14 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 15 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 16 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 17 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 18 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 19 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 20 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 21 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 22 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 23 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6180 1167.5002 1182.3578 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 2 6 0.03 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.03 -0.03 0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 5 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 6 0.03 -0.03 -0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 7 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 0.02 0.05 8 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 9 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 11 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.03 0.01 0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 15 1 -0.12 0.02 -0.08 0.06 0.00 0.12 0.20 -0.05 0.38 16 1 0.03 -0.01 0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 17 1 0.09 0.38 0.29 -0.01 -0.51 -0.17 0.05 0.10 0.12 18 1 -0.09 -0.35 -0.30 0.07 0.41 0.08 -0.02 -0.08 0.01 19 1 -0.09 0.35 -0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 20 1 0.09 -0.38 0.29 0.01 -0.51 0.17 0.05 -0.10 0.12 21 1 -0.12 -0.02 -0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 22 1 -0.09 0.03 0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 23 1 -0.09 -0.03 0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.6997 1203.0922 1208.2666 Red. masses -- 1.4779 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0923 0.8586 162.6552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 2 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 4 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 5 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 6 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 7 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 8 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 9 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 10 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 11 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 12 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 13 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 14 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 15 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 16 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 17 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 18 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 19 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 20 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 21 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 22 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 23 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7586 1303.9939 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 0.06 -0.02 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 -0.07 3 6 0.01 -0.01 0.00 0.17 -0.09 0.16 0.01 0.00 0.01 4 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 0.06 0.02 5 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 -0.01 0.00 -0.01 6 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 0.07 7 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 -0.05 -0.01 8 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 0.01 9 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 14 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 0.18 -0.39 0.14 15 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 -0.02 0.31 16 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 -0.18 -0.39 -0.14 17 1 0.07 0.36 0.22 0.02 -0.03 0.00 0.02 0.22 0.12 18 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 0.05 0.23 0.16 19 1 0.06 -0.40 0.28 0.01 -0.05 0.02 -0.05 0.23 -0.16 20 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 -0.02 0.22 -0.12 21 1 -0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 -0.02 -0.31 22 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 -0.02 0.03 0.00 23 1 -0.05 0.00 0.02 0.21 0.57 0.21 0.02 0.03 0.00 43 44 45 A A A Frequencies -- 1391.5397 1401.5410 1409.4236 Red. masses -- 8.1498 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4130 5.3842 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 5 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 7 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 8 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 9 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 15 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 16 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 17 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 18 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 19 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 20 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 21 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 22 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 23 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1974 1442.3964 1470.7318 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 2 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 4 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 6 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 7 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 8 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 9 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 10 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 15 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 16 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 17 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 18 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 19 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 20 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 21 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 22 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 23 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1335 1665.6960 1691.7640 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.23 -0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 2 6 0.17 -0.01 0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 3 6 -0.01 0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 4 6 -0.09 0.23 -0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 5 6 -0.01 -0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 6 6 0.17 0.01 0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 7 6 -0.03 -0.03 -0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 8 6 -0.03 0.03 -0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 1 -0.26 0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 15 1 -0.25 -0.05 -0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 16 1 -0.26 -0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 17 1 0.00 -0.08 -0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 18 1 -0.03 -0.12 -0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 19 1 -0.03 0.12 -0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 20 1 0.00 0.08 -0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 21 1 -0.25 0.05 -0.29 0.10 0.10 0.08 0.04 -0.15 0.13 22 1 0.07 0.02 0.01 0.09 0.05 0.18 0.01 0.00 0.00 23 1 0.07 -0.02 0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3483 202.3302 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 9 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 10 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 12 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 13 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 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 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 18 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 19 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 20 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 21 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4053 3071.9412 3073.1781 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7067 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 8 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 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 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 18 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 -0.49 0.18 -0.13 19 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.18 0.13 20 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6602 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6935 4.6756 32.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 15 1 -0.10 0.69 0.07 -0.10 0.68 0.07 -0.02 0.11 0.01 16 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.10 0.69 -0.07 -0.10 -0.68 0.07 0.02 0.11 -0.01 22 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8604 3224.5033 3230.5993 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2446 46.3274 82.8253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 15 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 16 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 22 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 23 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 ------------------- - 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 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.199432048.832262672.03575 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165088D-68 -68.782284 -158.377061 Total V=0 0.281765D+17 16.449888 37.877266 Vib (Bot) 0.173527D-82 -82.760633 -190.563401 Vib (Bot) 1 0.339302D+01 0.530586 1.221721 Vib (Bot) 2 0.164832D+01 0.217040 0.499754 Vib (Bot) 3 0.146090D+01 0.164621 0.379053 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100995 Vib (Bot) 6 0.837215D+00 -0.077163 -0.177675 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282205 Vib (Bot) 8 0.510106D+00 -0.292339 -0.673136 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385042D+00 -0.414491 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114958 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296168D+03 2.471538 5.690926 Vib (V=0) 1 0.392966D+01 0.594355 1.368554 Vib (V=0) 2 0.222248D+01 0.346838 0.798625 Vib (V=0) 3 0.204410D+01 0.310501 0.714955 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147516D+01 0.168838 0.388763 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194159 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 -0.000000003 -0.000000009 2 6 0.000000003 -0.000000016 0.000000018 3 6 -0.000000012 0.000000006 -0.000000006 4 6 -0.000000007 0.000000004 -0.000000009 5 6 -0.000000011 0.000000012 0.000000007 6 6 0.000000019 0.000000012 0.000000014 7 6 0.000000016 0.000000000 -0.000000004 8 6 0.000000002 -0.000000008 -0.000000012 9 6 -0.000000013 -0.000000026 0.000000006 10 8 -0.000000019 0.000000016 -0.000000006 11 6 -0.000000002 -0.000000003 0.000000001 12 8 -0.000000001 0.000000003 0.000000001 13 8 0.000000003 0.000000005 -0.000000003 14 1 0.000000001 0.000000002 0.000000000 15 1 0.000000003 0.000000000 0.000000004 16 1 -0.000000002 0.000000000 -0.000000003 17 1 -0.000000001 0.000000002 0.000000000 18 1 0.000000022 0.000000005 -0.000000004 19 1 -0.000000001 -0.000000001 0.000000001 20 1 0.000000001 -0.000000007 0.000000001 21 1 0.000000000 0.000000001 0.000000001 22 1 0.000000000 -0.000000002 0.000000001 23 1 0.000000000 0.000000000 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000026 RMS 0.000000008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12008 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40226 Eigenvalues --- 0.40625 0.43481 0.50259 0.53255 0.60944 Eigenvalues --- 0.67506 1.17544 1.184841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R12 R4 R7 D34 D36 1 0.56834 0.56834 -0.14907 0.13628 -0.13628 R10 R1 R2 D45 D2 1 -0.13099 -0.13099 0.12990 0.11395 -0.11395 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R5 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R8 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R13 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R14 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R15 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R18 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R19 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A5 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A6 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A7 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A8 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A9 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A10 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A11 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A12 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A13 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A14 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A15 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A19 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A20 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A21 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A22 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A23 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A24 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A25 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A26 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A27 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A28 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A29 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A30 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A31 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A32 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A33 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A34 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A35 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A36 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A37 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A38 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A39 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A40 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A42 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A43 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A44 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A45 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A46 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 D1 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D2 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D3 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D4 1.77605 0.00000 0.00000 0.00000 0.00000 1.77605 D5 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D6 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D9 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D12 2.97911 0.00000 0.00000 0.00000 0.00000 2.97911 D13 -1.19547 0.00000 0.00000 0.00000 0.00000 -1.19547 D14 -1.07162 0.00000 0.00000 0.00000 0.00000 -1.07162 D15 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D16 2.97995 0.00000 0.00000 0.00000 0.00000 2.97995 D17 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D18 -1.18803 0.00000 0.00000 0.00000 0.00000 -1.18804 D19 0.92058 0.00000 0.00000 0.00000 0.00000 0.92058 D20 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D21 1.53275 0.00000 0.00000 0.00000 0.00000 1.53274 D22 -2.73729 0.00000 0.00000 0.00000 0.00000 -2.73730 D23 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D24 -3.02479 0.00000 0.00000 0.00000 0.00000 -3.02479 D25 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D26 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D27 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D28 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 1.85306 0.00000 0.00000 0.00000 0.00000 1.85306 D31 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D32 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D35 1.79215 0.00000 0.00000 0.00000 0.00000 1.79216 D36 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D39 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D40 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D41 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D42 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D43 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D44 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D45 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D46 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D47 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D48 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D49 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D50 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D51 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D52 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D53 -2.97910 0.00000 0.00000 0.00000 0.00000 -2.97911 D54 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D55 1.18804 0.00000 0.00000 0.00000 0.00000 1.18804 D56 1.19547 0.00000 0.00000 0.00000 0.00000 1.19547 D57 -2.97995 0.00000 0.00000 0.00000 0.00000 -2.97995 D58 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D59 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D60 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D61 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D62 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D63 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D64 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D65 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D66 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D67 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D68 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D69 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D70 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D71 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D72 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D73 1.21991 0.00000 0.00000 0.00000 0.00000 1.21990 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.16554 0.00000 0.00000 0.00000 0.00000 -2.16554 D76 2.08838 0.00000 0.00000 0.00000 0.00000 2.08838 D77 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08838 D78 2.02926 0.00000 0.00000 0.00000 0.00000 2.02927 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.02927 0.00000 0.00000 0.00000 0.00000 -2.02927 D83 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D84 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D85 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D86 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-7.644448D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1022 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4101 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0926 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3944 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0995 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1704 -DE/DX = 0.0 ! ! R13 R(5,11) 1.4882 -DE/DX = 0.0 ! ! R14 R(5,23) 1.0926 -DE/DX = 0.0 ! ! R15 R(6,8) 1.4898 -DE/DX = 0.0 ! ! R16 R(6,21) 1.1022 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5221 -DE/DX = 0.0 ! ! R18 R(7,17) 1.1262 -DE/DX = 0.0 ! ! R19 R(7,18) 1.124 -DE/DX = 0.0 ! ! R20 R(8,19) 1.124 -DE/DX = 0.0 ! ! R21 R(8,20) 1.1262 -DE/DX = 0.0 ! ! R22 R(9,10) 1.4096 -DE/DX = 0.0 ! ! R23 R(9,13) 1.2205 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4096 -DE/DX = 0.0 ! ! R25 R(11,12) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1163 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.7678 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.3949 -DE/DX = 0.0 ! ! A4 A(1,2,3) 92.7345 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.6948 -DE/DX = 0.0 ! ! A6 A(1,2,15) 120.4823 -DE/DX = 0.0 ! ! A7 A(3,2,7) 99.7998 -DE/DX = 0.0 ! ! A8 A(3,2,15) 97.5538 -DE/DX = 0.0 ! ! A9 A(7,2,15) 115.8572 -DE/DX = 0.0 ! ! A10 A(2,3,5) 107.4389 -DE/DX = 0.0 ! ! A11 A(2,3,9) 99.5891 -DE/DX = 0.0 ! ! A12 A(2,3,22) 89.6236 -DE/DX = 0.0 ! ! A13 A(5,3,9) 106.9862 -DE/DX = 0.0 ! ! A14 A(5,3,22) 125.9808 -DE/DX = 0.0 ! ! A15 A(9,3,22) 120.4102 -DE/DX = 0.0 ! ! A16 A(1,4,6) 118.1163 -DE/DX = 0.0 ! ! A17 A(1,4,16) 120.3949 -DE/DX = 0.0 ! ! A18 A(6,4,16) 120.7678 -DE/DX = 0.0 ! ! A19 A(3,5,6) 107.4389 -DE/DX = 0.0 ! ! A20 A(3,5,11) 106.9862 -DE/DX = 0.0 ! ! A21 A(3,5,23) 125.9808 -DE/DX = 0.0 ! ! A22 A(6,5,11) 99.5892 -DE/DX = 0.0 ! ! A23 A(6,5,23) 89.6236 -DE/DX = 0.0 ! ! A24 A(11,5,23) 120.4101 -DE/DX = 0.0 ! ! A25 A(4,6,5) 92.7345 -DE/DX = 0.0 ! ! A26 A(4,6,8) 119.6948 -DE/DX = 0.0 ! ! A27 A(4,6,21) 120.4823 -DE/DX = 0.0 ! ! A28 A(5,6,8) 99.7998 -DE/DX = 0.0 ! ! A29 A(5,6,21) 97.5538 -DE/DX = 0.0 ! ! A30 A(8,6,21) 115.8572 -DE/DX = 0.0 ! ! A31 A(2,7,8) 113.5175 -DE/DX = 0.0 ! ! A32 A(2,7,17) 107.3148 -DE/DX = 0.0 ! ! A33 A(2,7,18) 110.246 -DE/DX = 0.0 ! ! A34 A(8,7,17) 109.1564 -DE/DX = 0.0 ! ! A35 A(8,7,18) 110.0255 -DE/DX = 0.0 ! ! A36 A(17,7,18) 106.2854 -DE/DX = 0.0 ! ! A37 A(6,8,7) 113.5175 -DE/DX = 0.0 ! ! A38 A(6,8,19) 110.246 -DE/DX = 0.0 ! ! A39 A(6,8,20) 107.3148 -DE/DX = 0.0 ! ! A40 A(7,8,19) 110.0255 -DE/DX = 0.0 ! ! A41 A(7,8,20) 109.1564 -DE/DX = 0.0 ! ! A42 A(19,8,20) 106.2854 -DE/DX = 0.0 ! ! A43 A(3,9,10) 109.0508 -DE/DX = 0.0 ! ! A44 A(3,9,13) 134.8497 -DE/DX = 0.0 ! ! A45 A(10,9,13) 116.0992 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9172 -DE/DX = 0.0 ! ! A47 A(5,11,10) 109.0508 -DE/DX = 0.0 ! ! A48 A(5,11,12) 134.8497 -DE/DX = 0.0 ! ! A49 A(10,11,12) 116.0992 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -68.5497 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 34.359 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -168.9677 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 101.7599 -DE/DX = 0.0 ! ! D5 D(14,1,2,7) -155.3313 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) 1.3419 -DE/DX = 0.0 ! ! D7 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,16) 170.3472 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) -170.3472 -DE/DX = 0.0 ! ! D10 D(14,1,4,16) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 59.3673 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 170.6902 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -68.4952 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -61.3991 -DE/DX = 0.0 ! ! D15 D(7,2,3,9) 49.9239 -DE/DX = 0.0 ! ! D16 D(7,2,3,22) 170.7384 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) -179.3923 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) -68.0694 -DE/DX = 0.0 ! ! D19 D(15,2,3,22) 52.7452 -DE/DX = 0.0 ! ! D20 D(1,2,7,8) -32.879 -DE/DX = 0.0 ! ! D21 D(1,2,7,17) 87.8198 -DE/DX = 0.0 ! ! D22 D(1,2,7,18) -156.8354 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 65.9934 -DE/DX = 0.0 ! ! D24 D(3,2,7,17) -173.3077 -DE/DX = 0.0 ! ! D25 D(3,2,7,18) -57.963 -DE/DX = 0.0 ! ! D26 D(15,2,7,8) 169.4058 -DE/DX = 0.0 ! ! D27 D(15,2,7,17) -69.8954 -DE/DX = 0.0 ! ! D28 D(15,2,7,18) 45.4493 -DE/DX = 0.0 ! ! D29 D(2,3,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(2,3,5,11) 106.1723 -DE/DX = 0.0 ! ! D31 D(2,3,5,23) -102.683 -DE/DX = 0.0 ! ! D32 D(9,3,5,6) -106.1724 -DE/DX = 0.0 ! ! D33 D(9,3,5,11) 0.0 -DE/DX = 0.0 ! ! D34 D(9,3,5,23) 151.1446 -DE/DX = 0.0 ! ! D35 D(22,3,5,6) 102.6829 -DE/DX = 0.0 ! ! D36 D(22,3,5,11) -151.1447 -DE/DX = 0.0 ! ! D37 D(22,3,5,23) 0.0 -DE/DX = 0.0 ! ! D38 D(2,3,9,10) -111.1104 -DE/DX = 0.0 ! ! D39 D(2,3,9,13) 69.057 -DE/DX = 0.0 ! ! D40 D(5,3,9,10) 0.5686 -DE/DX = 0.0 ! ! D41 D(5,3,9,13) -179.264 -DE/DX = 0.0 ! ! D42 D(22,3,9,10) 153.6436 -DE/DX = 0.0 ! ! D43 D(22,3,9,13) -26.1891 -DE/DX = 0.0 ! ! D44 D(1,4,6,5) 68.5497 -DE/DX = 0.0 ! ! D45 D(1,4,6,8) -34.3591 -DE/DX = 0.0 ! ! D46 D(1,4,6,21) 168.9677 -DE/DX = 0.0 ! ! D47 D(16,4,6,5) -101.7599 -DE/DX = 0.0 ! ! D48 D(16,4,6,8) 155.3313 -DE/DX = 0.0 ! ! D49 D(16,4,6,21) -1.3419 -DE/DX = 0.0 ! ! D50 D(3,5,6,4) -59.3671 -DE/DX = 0.0 ! ! D51 D(3,5,6,8) 61.3992 -DE/DX = 0.0 ! ! D52 D(3,5,6,21) 179.3925 -DE/DX = 0.0 ! ! D53 D(11,5,6,4) -170.6901 -DE/DX = 0.0 ! ! D54 D(11,5,6,8) -49.9238 -DE/DX = 0.0 ! ! D55 D(11,5,6,21) 68.0695 -DE/DX = 0.0 ! ! D56 D(23,5,6,4) 68.4954 -DE/DX = 0.0 ! ! D57 D(23,5,6,8) -170.7383 -DE/DX = 0.0 ! ! D58 D(23,5,6,21) -52.7451 -DE/DX = 0.0 ! ! D59 D(3,5,11,10) -0.5686 -DE/DX = 0.0 ! ! D60 D(3,5,11,12) 179.2641 -DE/DX = 0.0 ! ! D61 D(6,5,11,10) 111.1104 -DE/DX = 0.0 ! ! D62 D(6,5,11,12) -69.0569 -DE/DX = 0.0 ! ! D63 D(23,5,11,10) -153.6435 -DE/DX = 0.0 ! ! D64 D(23,5,11,12) 26.1891 -DE/DX = 0.0 ! ! D65 D(4,6,8,7) 32.8791 -DE/DX = 0.0 ! ! D66 D(4,6,8,19) 156.8356 -DE/DX = 0.0 ! ! D67 D(4,6,8,20) -87.8197 -DE/DX = 0.0 ! ! D68 D(5,6,8,7) -65.9933 -DE/DX = 0.0 ! ! D69 D(5,6,8,19) 57.9631 -DE/DX = 0.0 ! ! D70 D(5,6,8,20) 173.3078 -DE/DX = 0.0 ! ! D71 D(21,6,8,7) -169.4057 -DE/DX = 0.0 ! ! D72 D(21,6,8,19) -45.4493 -DE/DX = 0.0 ! ! D73 D(21,6,8,20) 69.8954 -DE/DX = 0.0 ! ! D74 D(2,7,8,6) -0.0001 -DE/DX = 0.0 ! ! D75 D(2,7,8,19) -124.0763 -DE/DX = 0.0 ! ! D76 D(2,7,8,20) 119.6553 -DE/DX = 0.0 ! ! D77 D(17,7,8,6) -119.6555 -DE/DX = 0.0 ! ! D78 D(17,7,8,19) 116.2683 -DE/DX = 0.0 ! ! D79 D(17,7,8,20) -0.0001 -DE/DX = 0.0 ! ! D80 D(18,7,8,6) 124.0762 -DE/DX = 0.0 ! ! D81 D(18,7,8,19) -0.0001 -DE/DX = 0.0 ! ! D82 D(18,7,8,20) -116.2685 -DE/DX = 0.0 ! ! D83 D(3,9,10,11) -0.9242 -DE/DX = 0.0 ! ! D84 D(13,9,10,11) 178.9436 -DE/DX = 0.0 ! ! D85 D(9,10,11,5) 0.9242 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:33:59 2009.