Entering Link 1 = C:\G09W\l1.exe PID= 4028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\endo-transition-opti .chk ------------------------------------------------------ # opt=(calcall,tight,ts,noeigen) am1 geom=connectivity ------------------------------------------------------ 1/5=1,7=10,10=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=1,7=10,10=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=1,7=10,10=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; -------------------- endo-transition-opti -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.3799 -0.05225 0.60301 C -0.56911 -0.85952 1.3044 C 0.81952 -1.01991 0.92814 C 1.32269 -0.36441 -0.12929 C 0.82228 1.17339 -0.09741 C -0.6166 1.33959 0.29247 H -2.43777 0.07787 0.87942 H -0.92592 -1.42172 2.17993 H 1.43645 -1.69458 1.53981 H 2.37714 -0.47827 -0.42525 H 1.88968 1.49825 -0.24436 H -0.56175 1.5583 -0.81009 H 0.27287 1.4619 -1.03624 H -1.5178 1.89182 0.67894 C -2.15007 -2.45811 -1.27164 C -1.42171 -1.20312 -1.33436 C 0.02203 -1.42945 -1.54844 C 0.02967 -2.97932 -1.65039 H -1.81171 -0.24522 -0.90573 H 0.83657 -0.87861 -1.36626 O -1.27181 -3.51571 -1.58096 O 0.93241 -3.75213 -1.91073 O -3.33083 -2.73243 -1.16902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.6175 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1011 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.2538 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4476 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.342 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.6175 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1011 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.2 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1254 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1254 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1254 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1254 calculate D2E/DX2 analytically ! ! R17 R(12,13) 0.8701 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4524 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4091 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.2165 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.477 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1195 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.5532 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4094 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4422 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.354 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 98.8186 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 113.5707 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 106.4464 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 104.9694 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.6865 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.8346 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4789 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6865 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 117.4789 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.8346 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4422 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.354 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 92.8746 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 113.5707 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 106.8619 calculate D2E/DX2 analytically ! ! A18 A(10,4,17) 110.0426 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.0311 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 88.7638 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 112.2302 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 155.7544 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 73.7474 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.2671 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.0311 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.2302 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 88.7638 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 73.7474 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 155.7544 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 106.2671 calculate D2E/DX2 analytically ! ! A31 A(6,12,13) 106.2526 calculate D2E/DX2 analytically ! ! A32 A(5,13,12) 106.2526 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 109.0557 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 133.2539 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 117.0147 calculate D2E/DX2 analytically ! ! A36 A(1,16,15) 114.4193 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 100.6441 calculate D2E/DX2 analytically ! ! A38 A(1,16,19) 40.5756 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 111.3497 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 123.2359 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 121.8111 calculate D2E/DX2 analytically ! ! A42 A(4,17,16) 114.2189 calculate D2E/DX2 analytically ! ! A43 A(4,17,18) 121.4995 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 30.0363 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 99.6268 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 133.2646 calculate D2E/DX2 analytically ! ! A47 A(18,17,20) 123.8879 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 111.8374 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 130.6607 calculate D2E/DX2 analytically ! ! A50 A(21,18,22) 117.0022 calculate D2E/DX2 analytically ! ! A51 A(15,21,18) 107.5018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -44.6306 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 135.3694 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 66.3831 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,8) -113.6169 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 41.414 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 122.8563 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -130.0546 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -179.4717 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -98.0294 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 9.0597 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) -64.4713 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,12) 16.9711 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,14) 124.0601 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) 70.3384 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -49.144 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,19) -176.3812 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,15) -176.2706 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,17) 64.247 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,19) -62.9902 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,15) -55.5725 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) -175.0549 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,19) 57.7079 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 44.6306 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -64.3785 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -135.3694 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,17) 115.6215 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -41.414 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 130.0546 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -122.8563 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 179.4717 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -9.0597 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 98.0294 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) 57.9415 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,11) -130.5899 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,13) -23.5008 calculate D2E/DX2 analytically ! ! D44 D(3,4,17,16) 62.0842 calculate D2E/DX2 analytically ! ! D45 D(3,4,17,18) -57.3025 calculate D2E/DX2 analytically ! ! D46 D(3,4,17,20) -161.5787 calculate D2E/DX2 analytically ! ! D47 D(5,4,17,16) -49.2291 calculate D2E/DX2 analytically ! ! D48 D(5,4,17,18) -168.6157 calculate D2E/DX2 analytically ! ! D49 D(5,4,17,20) 87.108 calculate D2E/DX2 analytically ! ! D50 D(10,4,17,16) -172.9643 calculate D2E/DX2 analytically ! ! D51 D(10,4,17,18) 67.6491 calculate D2E/DX2 analytically ! ! D52 D(10,4,17,20) -36.6272 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -107.5472 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,14) 158.8274 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -158.8274 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 93.6254 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,1) 107.5472 calculate D2E/DX2 analytically ! ! D60 D(13,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,14) -93.6254 calculate D2E/DX2 analytically ! ! D62 D(4,5,13,12) 109.8219 calculate D2E/DX2 analytically ! ! D63 D(6,5,13,12) 0.0 calculate D2E/DX2 analytically ! ! D64 D(11,5,13,12) -154.7279 calculate D2E/DX2 analytically ! ! D65 D(1,6,12,13) -109.8219 calculate D2E/DX2 analytically ! ! D66 D(5,6,12,13) 0.0 calculate D2E/DX2 analytically ! ! D67 D(14,6,12,13) 154.7279 calculate D2E/DX2 analytically ! ! D68 D(6,12,13,5) 0.0 calculate D2E/DX2 analytically ! ! D69 D(21,15,16,1) -119.6234 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,17) -6.3404 calculate D2E/DX2 analytically ! ! D71 D(21,15,16,19) -165.2128 calculate D2E/DX2 analytically ! ! D72 D(23,15,16,1) 70.3839 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,17) -176.3332 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,19) 24.7945 calculate D2E/DX2 analytically ! ! D75 D(16,15,21,18) 8.1862 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,18) -179.9811 calculate D2E/DX2 analytically ! ! D77 D(1,16,17,4) -7.5897 calculate D2E/DX2 analytically ! ! D78 D(1,16,17,18) 123.5119 calculate D2E/DX2 analytically ! ! D79 D(1,16,17,20) -35.9215 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,4) -129.265 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,18) 1.8366 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,20) -157.5969 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,4) 29.9552 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,18) 161.0568 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,20) 1.6234 calculate D2E/DX2 analytically ! ! D86 D(4,17,18,21) 129.558 calculate D2E/DX2 analytically ! ! D87 D(4,17,18,22) -58.9531 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,21) 3.2637 calculate D2E/DX2 analytically ! ! D89 D(16,17,18,22) 174.7527 calculate D2E/DX2 analytically ! ! D90 D(20,17,18,21) 165.3154 calculate D2E/DX2 analytically ! ! D91 D(20,17,18,22) -23.1957 calculate D2E/DX2 analytically ! ! D92 D(17,18,21,15) -7.2131 calculate D2E/DX2 analytically ! ! D93 D(22,18,21,15) -179.9743 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 -1.379896 -0.052249 0.603012 2 6 0 -0.569107 -0.859518 1.304405 3 6 0 0.819522 -1.019910 0.928136 4 6 0 1.322690 -0.364409 -0.129292 5 6 0 0.822275 1.173394 -0.097414 6 6 0 -0.616603 1.339591 0.292471 7 1 0 -2.437768 0.077872 0.879420 8 1 0 -0.925916 -1.421719 2.179930 9 1 0 1.436447 -1.694582 1.539814 10 1 0 2.377143 -0.478271 -0.425250 11 1 0 1.889679 1.498245 -0.244363 12 1 0 -0.561753 1.558301 -0.810085 13 1 0 0.272869 1.461898 -1.036238 14 1 0 -1.517798 1.891823 0.678942 15 6 0 -2.150073 -2.458108 -1.271638 16 6 0 -1.421709 -1.203119 -1.334361 17 6 0 0.022030 -1.429446 -1.548440 18 6 0 0.029674 -2.979324 -1.650394 19 1 0 -1.811706 -0.245225 -0.905727 20 1 0 0.836569 -0.878608 -1.366260 21 8 0 -1.271806 -3.515706 -1.580955 22 8 0 0.932413 -3.752133 -1.910727 23 8 0 -3.330826 -2.732435 -1.169021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342019 0.000000 3 C 2.424771 1.447617 0.000000 4 C 2.817389 2.424771 1.342019 0.000000 5 C 2.615789 2.834390 2.421228 1.617488 0.000000 6 C 1.617488 2.421228 2.834390 2.615789 1.500000 7 H 1.101103 2.133356 3.437651 3.918438 3.575228 8 H 2.137339 1.099967 2.185176 3.392144 3.870023 9 H 3.392144 2.185176 1.099967 2.137339 3.359019 10 H 3.918438 3.437651 2.133356 1.101103 2.291961 11 H 3.716476 3.742105 2.976759 1.950435 1.125377 12 H 2.293485 3.212004 3.402426 2.776943 1.603617 13 H 2.776943 3.402426 3.212004 2.293485 1.125377 14 H 1.950435 2.976759 3.742105 3.716476 2.568036 15 C 3.145734 3.419202 3.965591 4.212910 4.837506 16 C 2.253811 2.794293 3.189917 3.112450 3.494756 17 C 2.913900 2.968667 2.633845 2.200000 3.085555 18 C 3.953795 3.685506 3.333464 3.289897 4.503891 19 H 1.581137 2.608848 3.299477 3.231329 3.098984 20 H 3.077924 3.018069 2.298806 1.425063 2.412652 21 O 4.095966 3.984273 4.110741 4.332368 5.345441 22 O 5.035355 4.578084 3.941691 3.847402 5.249862 23 O 3.758940 4.153643 4.955421 5.323889 5.801042 6 7 8 9 10 6 C 0.000000 7 H 2.291961 0.000000 8 H 3.359019 2.495155 0.000000 9 H 3.870023 4.311294 2.462714 0.000000 10 H 3.575228 5.019445 4.311294 2.495155 0.000000 11 H 2.568036 4.691178 4.725565 3.685492 2.043760 12 H 1.125377 2.926693 4.237137 4.482865 3.596224 13 H 1.603617 3.596224 4.482865 4.237137 2.926693 14 H 1.125377 2.043760 3.685492 4.725565 4.691178 15 C 4.384117 3.337816 3.806046 4.620645 5.013164 16 C 3.124124 2.752115 3.555818 4.083071 3.972803 17 C 3.385908 3.770560 3.847000 3.407079 2.777201 18 C 4.779689 4.672760 4.243898 3.715777 3.642370 19 H 2.318532 1.919139 3.419071 4.316457 4.222750 20 H 3.127859 4.084020 3.997098 3.077489 1.849091 21 O 5.245277 4.508516 4.318412 4.515565 4.886359 22 O 5.760137 5.814807 5.061392 4.048926 3.874540 23 O 5.107285 3.590472 4.326320 5.580485 6.181858 11 12 13 14 15 11 H 0.000000 12 H 2.516578 0.000000 13 H 1.800684 0.870076 0.000000 14 H 3.552224 1.800684 2.516578 0.000000 15 C 5.746966 4.343654 4.614381 4.808995 0.000000 16 C 4.410301 2.939359 3.172190 3.693412 1.452393 17 C 3.709462 3.132507 2.947057 4.285223 2.419255 18 C 5.048284 4.652520 4.490077 5.616810 2.272976 19 H 4.144555 2.196414 2.697546 2.676664 2.268311 20 H 2.831453 2.864115 2.429947 4.171472 3.379912 21 O 6.076280 5.181116 5.240161 5.865921 1.409093 22 O 5.591029 5.625358 5.327838 6.675639 3.403624 23 O 6.782870 5.119279 5.531426 5.299604 1.216537 16 17 18 19 20 16 C 0.000000 17 C 1.476969 0.000000 18 C 2.315447 1.553246 0.000000 19 H 1.119547 2.275532 3.379424 0.000000 20 H 2.281698 1.000043 2.268220 2.761634 0.000000 21 O 2.330523 2.455107 1.409390 3.382820 3.383139 22 O 3.517323 2.520897 1.216530 4.564933 2.926223 23 O 2.451708 3.617096 3.403768 2.926306 4.565387 21 22 23 21 O 0.000000 22 O 2.241256 0.000000 23 O 2.241153 4.445798 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 -1.303519 -1.386732 0.396457 2 6 0 -1.199299 -0.535498 1.428712 3 6 0 -1.357661 0.889638 1.229956 4 6 0 -1.611728 1.386903 0.009632 5 6 0 -2.749569 0.490926 -0.710653 6 6 0 -2.585476 -0.985779 -0.504705 7 1 0 -1.185064 -2.472629 0.535108 8 1 0 -0.992297 -0.885512 2.450754 9 1 0 -1.261705 1.538956 2.112626 10 1 0 -1.734166 2.468866 -0.154057 11 1 0 -3.308776 1.437650 -0.950394 12 1 0 -2.306462 -0.784275 -1.576162 13 1 0 -2.401644 0.072289 -1.695622 14 1 0 -2.920180 -2.059409 -0.462678 15 6 0 1.782287 -1.104130 -0.145373 16 6 0 0.518526 -0.745968 -0.765110 17 6 0 0.326632 0.718307 -0.787702 18 6 0 1.667172 1.165928 -0.143372 19 1 0 -0.342563 -1.455488 -0.857269 20 1 0 -0.482151 1.302615 -0.855096 21 8 0 2.514365 0.070526 0.118803 22 8 0 2.131238 2.277010 0.030077 23 8 0 2.355749 -2.163115 0.026837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2983532 0.6973195 0.5383623 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 457.5762388669 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=899243. SCF Done: E(RAM1) = 0.313089406741 A.U. after 18 cycles Convg = 0.9370D-08 -V/T = 1.0067 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.84D-01 Max=4.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.14D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.06D-02 Max=1.07D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.39D-03 Max=3.34D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.68D-04 Max=3.79D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.27D-05 Max=8.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.58D-05 Max=1.25D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.99D-06 Max=2.75D-05 LinEq1: Iter= 8 NonCon= 54 RMS=5.20D-07 Max=5.99D-06 LinEq1: Iter= 9 NonCon= 15 RMS=1.33D-07 Max=1.75D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.67D-08 Max=4.90D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.08D-09 Max=5.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.54418 -1.48083 -1.44645 -1.37033 -1.22845 Alpha occ. eigenvalues -- -1.21084 -1.20224 -0.97267 -0.89912 -0.87665 Alpha occ. eigenvalues -- -0.84288 -0.80046 -0.68589 -0.67205 -0.66879 Alpha occ. eigenvalues -- -0.63896 -0.62097 -0.61873 -0.58805 -0.57801 Alpha occ. eigenvalues -- -0.55539 -0.54481 -0.54324 -0.52951 -0.51062 Alpha occ. eigenvalues -- -0.46826 -0.45858 -0.43877 -0.43719 -0.43093 Alpha occ. eigenvalues -- -0.42738 -0.39386 -0.37035 -0.32724 Alpha virt. eigenvalues -- -0.05022 -0.03556 0.02760 0.04665 0.05382 Alpha virt. eigenvalues -- 0.06684 0.06805 0.07149 0.08875 0.09027 Alpha virt. eigenvalues -- 0.10628 0.11395 0.12086 0.12559 0.12911 Alpha virt. eigenvalues -- 0.13971 0.14174 0.14630 0.15184 0.15390 Alpha virt. eigenvalues -- 0.16666 0.16941 0.17074 0.17933 0.18770 Alpha virt. eigenvalues -- 0.19604 0.22680 0.22941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154852 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179156 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.168394 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172451 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.857465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858239 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857779 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854020 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901749 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.898832 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846826 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.668198 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.235531 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.164813 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.708359 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.775361 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.762183 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.250006 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.252196 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.250810 Mulliken atomic charges: 1 1 C -0.181659 2 C -0.154852 3 C -0.154172 4 C -0.179156 5 C -0.168394 6 C -0.172451 7 H 0.142535 8 H 0.141761 9 H 0.142221 10 H 0.145980 11 H 0.153050 12 H 0.098251 13 H 0.101168 14 H 0.153174 15 C 0.331802 16 C -0.235531 17 C -0.164813 18 C 0.291641 19 H 0.224639 20 H 0.237817 21 O -0.250006 22 O -0.252196 23 O -0.250810 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039124 2 C -0.013090 3 C -0.011952 4 C -0.033176 5 C 0.085824 6 C 0.078973 15 C 0.331802 16 C -0.010892 17 C 0.073005 18 C 0.291641 21 O -0.250006 22 O -0.252196 23 O -0.250810 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.221792 2 C -0.152211 3 C -0.152596 4 C -0.262748 5 C -0.071323 6 C -0.082330 7 H 0.115178 8 H 0.148298 9 H 0.151508 10 H 0.125000 11 H 0.107919 12 H 0.075554 13 H 0.076032 14 H 0.107383 15 C 1.247662 16 C -0.363933 17 C -0.207346 18 C 1.142150 19 H 0.234257 20 H 0.252400 21 O -0.821671 22 O -0.719835 23 O -0.727572 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.106614 2 C -0.003913 3 C -0.001088 4 C -0.137748 5 C 0.112629 6 C 0.100608 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.247662 16 C -0.129676 17 C 0.045054 18 C 1.142150 19 H 0.000000 20 H 0.000000 21 O -0.821671 22 O -0.719835 23 O -0.727572 Sum of APT charges= -0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8018 Y= -0.2165 Z= -0.8656 Tot= 6.8600 N-N= 4.575762388669D+02 E-N=-8.170419860716D+02 KE=-4.671896322563D+01 Exact polarizability: 98.306 -6.890 135.674 -0.541 -0.297 78.551 Approx polarizability: 65.354 -9.202 133.997 0.670 -0.275 67.170 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 0.035797450 0.081843156 0.049587904 2 6 0.031777501 -0.027216777 0.018601987 3 6 -0.024640156 -0.022574184 0.045174286 4 6 0.022264534 0.099661983 0.072540097 5 6 0.057656249 -0.077474895 -0.026218158 6 6 -0.076936340 -0.061229220 0.011434475 7 1 -0.003945841 -0.002953984 -0.004141144 8 1 -0.001602799 -0.009022260 -0.004214543 9 1 -0.002537016 -0.008703052 -0.003579947 10 1 0.002707237 -0.002382151 -0.005514411 11 1 -0.015405617 0.034550306 0.037151492 12 1 -0.134431883 0.022714458 -0.007364196 13 1 0.114361681 -0.006951982 -0.074844309 14 1 0.038919796 0.028463130 0.022557391 15 6 0.004273700 -0.005718997 -0.024343794 16 6 0.114328928 0.013807696 -0.006008447 17 6 -0.213272967 -0.109635888 -0.018225759 18 6 0.004077259 0.031561607 -0.015517526 19 1 -0.011197050 -0.007972294 -0.042064476 20 1 0.052920041 0.037567321 -0.044597358 21 8 0.010831395 0.004761828 0.009377336 22 8 0.002903625 -0.006475276 0.003518713 23 8 -0.008849726 -0.006620522 0.006690387 ------------------------------------------------------------------- Cartesian Forces: Max 0.213272967 RMS 0.050525153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100275446 RMS 0.019272245 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. ITU= 0 Eigenvalues --- -0.01319 -0.00033 0.00161 0.00281 0.00328 Eigenvalues --- 0.00645 0.00655 0.00834 0.00979 0.01171 Eigenvalues --- 0.01325 0.01575 0.01856 0.02084 0.02158 Eigenvalues --- 0.02277 0.02682 0.02739 0.02983 0.03320 Eigenvalues --- 0.03624 0.03871 0.04234 0.04535 0.04936 Eigenvalues --- 0.04960 0.05808 0.06451 0.06577 0.09194 Eigenvalues --- 0.09993 0.10847 0.11442 0.11618 0.11826 Eigenvalues --- 0.13477 0.14012 0.16490 0.17521 0.19589 Eigenvalues --- 0.20125 0.20743 0.21836 0.23767 0.27349 Eigenvalues --- 0.30404 0.31167 0.31715 0.32024 0.34397 Eigenvalues --- 0.35834 0.35983 0.36302 0.37165 0.37487 Eigenvalues --- 0.42632 0.44860 0.51707 0.58444 0.65683 Eigenvalues --- 0.72813 1.19334 1.20825 Eigenvectors required to have negative eigenvalues: D79 R11 R4 D83 A44 1 -0.31324 -0.29675 -0.29331 0.28845 0.23784 D80 D52 D46 A38 D78 1 0.20954 -0.20682 -0.19139 0.18934 -0.18910 RFO step: Lambda0=8.269826859D-03 Lambda=-1.82810326D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04746859 RMS(Int)= 0.00470562 Iteration 2 RMS(Cart)= 0.00326443 RMS(Int)= 0.00187154 Iteration 3 RMS(Cart)= 0.00003942 RMS(Int)= 0.00187130 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00187130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53605 0.03378 0.00000 0.01778 0.01824 2.55429 R2 3.05661 -0.03960 0.00000 -0.06688 -0.06658 2.99003 R3 2.08078 0.00240 0.00000 0.00174 0.00174 2.08252 R4 4.25909 0.05833 0.00000 0.04581 0.04614 4.30523 R5 2.73560 -0.02968 0.00000 -0.01842 -0.01845 2.71714 R6 2.07864 0.00178 0.00000 0.00072 0.00072 2.07936 R7 2.53605 0.04172 0.00000 0.01830 0.01781 2.55386 R8 2.07864 0.00192 0.00000 0.00080 0.00080 2.07944 R9 3.05661 -0.03899 0.00000 -0.05436 -0.05383 3.00278 R10 2.08078 0.00432 0.00000 0.00217 0.00217 2.08295 R11 4.15740 0.09181 0.00000 0.02847 0.02758 4.18498 R12 2.83459 0.03930 0.00000 0.02178 0.02145 2.85603 R13 2.12665 -0.00949 0.00000 -0.00855 -0.00855 2.11810 R14 2.12665 0.03290 0.00000 0.02176 0.02227 2.14893 R15 2.12665 0.03313 0.00000 0.02319 0.02339 2.15004 R16 2.12665 -0.00945 0.00000 -0.00761 -0.00761 2.11905 R17 1.64420 0.10028 0.00000 0.12859 0.12990 1.77411 R18 2.74462 0.01496 0.00000 0.01636 0.01592 2.76055 R19 2.66280 -0.00837 0.00000 0.00180 0.00154 2.66434 R20 2.29892 0.01065 0.00000 0.00214 0.00214 2.30106 R21 2.79107 -0.08081 0.00000 -0.06936 -0.07052 2.72055 R22 2.11564 -0.01903 0.00000 -0.01410 -0.01410 2.10153 R23 2.93521 -0.02693 0.00000 -0.03477 -0.03435 2.90086 R24 1.88981 0.05567 0.00000 0.05113 0.05113 1.94094 R25 2.66336 -0.01890 0.00000 -0.00712 -0.00677 2.65659 R26 2.29891 0.00552 0.00000 0.00257 0.00257 2.30148 A1 1.91013 0.02227 0.00000 0.03462 0.03400 1.94413 A2 2.11803 -0.00899 0.00000 -0.01627 -0.01667 2.10136 A3 1.72471 -0.00464 0.00000 -0.02373 -0.02319 1.70152 A4 1.98218 -0.00388 0.00000 -0.00197 -0.00123 1.98095 A5 1.85784 -0.01260 0.00000 -0.01431 -0.01434 1.84350 A6 1.83206 0.00448 0.00000 0.01538 0.01518 1.84724 A7 2.10638 -0.00488 0.00000 -0.00969 -0.00912 2.09726 A8 2.12642 0.00405 0.00000 0.00211 0.00181 2.12823 A9 2.05039 0.00083 0.00000 0.00759 0.00730 2.05769 A10 2.10638 -0.00784 0.00000 -0.00971 -0.01012 2.09626 A11 2.05039 0.00225 0.00000 0.00723 0.00742 2.05782 A12 2.12642 0.00559 0.00000 0.00248 0.00267 2.12909 A13 1.91013 0.01991 0.00000 0.02551 0.02528 1.93541 A14 2.11803 -0.00785 0.00000 -0.01214 -0.01234 2.10568 A15 1.62097 -0.00045 0.00000 -0.00867 -0.00876 1.61221 A16 1.98218 -0.00441 0.00000 0.00056 0.00111 1.98330 A17 1.86509 -0.01020 0.00000 0.00281 0.00152 1.86661 A18 1.92061 0.00186 0.00000 -0.01013 -0.00951 1.91109 A19 1.99022 -0.00376 0.00000 -0.00630 -0.00643 1.98379 A20 1.54922 0.03244 0.00000 0.05497 0.05505 1.60427 A21 1.95879 -0.00945 0.00000 -0.02113 -0.02039 1.93840 A22 2.71843 -0.03160 0.00000 -0.05191 -0.05182 2.66661 A23 1.28713 0.01953 0.00000 0.02594 0.02537 1.31251 A24 1.85471 -0.01525 0.00000 -0.02069 -0.01985 1.83486 A25 1.99022 -0.00562 0.00000 0.00102 0.00056 1.99078 A26 1.95879 -0.00866 0.00000 -0.00048 -0.00111 1.95768 A27 1.54922 0.03326 0.00000 0.06154 0.06087 1.61009 A28 1.28713 0.01938 0.00000 0.03254 0.03286 1.31999 A29 2.71843 -0.03072 0.00000 -0.07251 -0.07255 2.64588 A30 1.85471 -0.01493 0.00000 -0.02079 -0.01892 1.83579 A31 1.85446 -0.01947 0.00000 -0.03576 -0.03610 1.81836 A32 1.85446 -0.01945 0.00000 -0.02272 -0.02283 1.83162 A33 1.90338 -0.00105 0.00000 -0.00318 -0.00402 1.89936 A34 2.32572 0.00629 0.00000 0.00921 0.00960 2.33532 A35 2.04229 -0.00466 0.00000 -0.00543 -0.00494 2.03735 A36 1.99699 -0.01137 0.00000 -0.03711 -0.03741 1.95958 A37 1.75657 0.01427 0.00000 0.01029 0.00823 1.76480 A38 0.70818 0.01489 0.00000 0.04590 0.04655 0.75473 A39 1.94342 -0.00768 0.00000 -0.01390 -0.01272 1.93070 A40 2.15087 -0.00582 0.00000 -0.01071 -0.00989 2.14098 A41 2.12600 0.01858 0.00000 0.02883 0.02674 2.15274 A42 1.99350 -0.01135 0.00000 -0.00693 -0.00455 1.98895 A43 2.12057 -0.01747 0.00000 -0.08352 -0.08651 2.03405 A44 0.52423 0.02319 0.00000 0.10951 0.11412 0.63835 A45 1.73882 0.02281 0.00000 0.03549 0.03500 1.77381 A46 2.32591 0.00138 0.00000 -0.01501 -0.02988 2.29603 A47 2.16225 -0.01970 0.00000 0.00874 0.01986 2.18212 A48 1.95193 -0.00258 0.00000 -0.01341 -0.01305 1.93888 A49 2.28046 0.00580 0.00000 0.01353 0.01332 2.29378 A50 2.04207 -0.00285 0.00000 0.00084 0.00064 2.04271 A51 1.87626 -0.01031 0.00000 -0.00304 -0.00340 1.87286 D1 -0.77895 0.01115 0.00000 0.01762 0.01780 -0.76115 D2 2.36264 0.01175 0.00000 0.02098 0.02135 2.38399 D3 3.14159 0.00022 0.00000 -0.00336 -0.00329 3.13830 D4 0.00000 0.00082 0.00000 -0.00001 0.00026 0.00026 D5 1.15860 0.00194 0.00000 0.00190 0.00142 1.16002 D6 -1.98299 0.00254 0.00000 0.00526 0.00497 -1.97802 D7 0.72281 -0.00880 0.00000 -0.04508 -0.04586 0.67695 D8 2.14425 0.00814 0.00000 -0.00755 -0.00830 2.13595 D9 -2.26988 0.00504 0.00000 -0.00426 -0.00288 -2.27276 D10 -3.13237 -0.00250 0.00000 -0.03451 -0.03525 3.11556 D11 -1.71094 0.01444 0.00000 0.00302 0.00231 -1.70862 D12 0.15812 0.01135 0.00000 0.00631 0.00773 0.16586 D13 -1.12524 -0.00692 0.00000 -0.02577 -0.02637 -1.15161 D14 0.29620 0.01002 0.00000 0.01176 0.01119 0.30739 D15 2.16526 0.00693 0.00000 0.01505 0.01661 2.18187 D16 1.22764 -0.01085 0.00000 -0.06346 -0.06378 1.16385 D17 -0.85772 -0.00525 0.00000 -0.03577 -0.03664 -0.89436 D18 -3.07843 -0.00769 0.00000 -0.04038 -0.04118 -3.11962 D19 -3.07650 0.00775 0.00000 -0.03940 -0.03997 -3.11648 D20 1.12132 0.01334 0.00000 -0.01171 -0.01283 1.10850 D21 -1.09939 0.01091 0.00000 -0.01632 -0.01737 -1.11676 D22 -0.96992 -0.00059 0.00000 -0.04091 -0.04087 -1.01079 D23 -3.05528 0.00501 0.00000 -0.01322 -0.01372 -3.06901 D24 1.00719 0.00257 0.00000 -0.01783 -0.01827 0.98893 D25 0.00000 -0.00094 0.00000 0.01818 0.01845 0.01845 D26 3.14159 -0.00023 0.00000 0.01083 0.01133 -3.13027 D27 3.14159 -0.00151 0.00000 0.01497 0.01504 -3.12655 D28 0.00000 -0.00080 0.00000 0.00762 0.00792 0.00792 D29 0.77895 -0.01050 0.00000 -0.02480 -0.02499 0.75396 D30 3.14159 -0.00206 0.00000 -0.00623 -0.00591 3.13568 D31 -1.12362 -0.00283 0.00000 -0.02890 -0.02753 -1.15115 D32 -2.36264 -0.01124 0.00000 -0.01713 -0.01756 -2.38020 D33 0.00000 -0.00280 0.00000 0.00144 0.00151 0.00151 D34 2.01798 -0.00358 0.00000 -0.02122 -0.02010 1.99788 D35 -0.72281 0.00757 0.00000 -0.01525 -0.01501 -0.73782 D36 2.26988 -0.00602 0.00000 -0.03313 -0.03274 2.23714 D37 -2.14425 -0.00989 0.00000 -0.03463 -0.03391 -2.17816 D38 3.13237 0.00264 0.00000 -0.02492 -0.02512 3.10726 D39 -0.15812 -0.01095 0.00000 -0.04281 -0.04285 -0.20097 D40 1.71094 -0.01481 0.00000 -0.04430 -0.04402 1.66692 D41 1.01127 0.01017 0.00000 -0.01451 -0.01492 0.99635 D42 -2.27922 -0.00341 0.00000 -0.03240 -0.03266 -2.31188 D43 -0.41017 -0.00728 0.00000 -0.03389 -0.03382 -0.44399 D44 1.08357 0.00833 0.00000 -0.00324 -0.00490 1.07867 D45 -1.00012 0.00105 0.00000 0.02370 0.02030 -0.97982 D46 -2.82008 0.00768 0.00000 -0.15092 -0.14585 -2.96593 D47 -0.85921 -0.01084 0.00000 -0.02775 -0.02891 -0.88812 D48 -2.94290 -0.01812 0.00000 -0.00081 -0.00371 -2.94661 D49 1.52032 -0.01149 0.00000 -0.17543 -0.16986 1.35046 D50 -3.01880 -0.00002 0.00000 -0.02408 -0.02549 -3.04428 D51 1.18070 -0.00730 0.00000 0.00285 -0.00029 1.18041 D52 -0.63926 -0.00067 0.00000 -0.17177 -0.16644 -0.80570 D53 0.00000 0.00133 0.00000 0.04459 0.04466 0.04466 D54 -1.87705 0.00271 0.00000 0.03307 0.03346 -1.84359 D55 2.77206 -0.00828 0.00000 0.00104 0.00199 2.77405 D56 -2.77206 0.00950 0.00000 0.04657 0.04606 -2.72600 D57 1.63407 0.01088 0.00000 0.03506 0.03486 1.66893 D58 0.00000 -0.00011 0.00000 0.00302 0.00339 0.00339 D59 1.87705 -0.00118 0.00000 0.03197 0.03270 1.90975 D60 0.00000 0.00020 0.00000 0.02045 0.02149 0.02149 D61 -1.63407 -0.01079 0.00000 -0.01158 -0.00997 -1.64405 D62 1.91675 0.00361 0.00000 -0.02136 -0.02186 1.89489 D63 0.00000 -0.00026 0.00000 -0.02645 -0.02612 -0.02612 D64 -2.70051 0.03045 0.00000 0.02468 0.02476 -2.67575 D65 -1.91675 -0.00191 0.00000 -0.03837 -0.03771 -1.95447 D66 0.00000 -0.00026 0.00000 -0.02645 -0.02596 -0.02596 D67 2.70051 -0.03008 0.00000 -0.09864 -0.09772 2.60279 D68 0.00000 0.00035 0.00000 0.03526 0.03460 0.03460 D69 -2.08782 0.00105 0.00000 0.03658 0.03753 -2.05030 D70 -0.11066 0.00691 0.00000 0.01732 0.01744 -0.09322 D71 -2.88351 -0.01142 0.00000 -0.00083 -0.00003 -2.88354 D72 1.22843 -0.00250 0.00000 0.03307 0.03352 1.26195 D73 -3.07759 0.00336 0.00000 0.01380 0.01344 -3.06416 D74 0.43274 -0.01497 0.00000 -0.00434 -0.00404 0.42871 D75 0.14288 -0.00855 0.00000 -0.01390 -0.01386 0.12901 D76 -3.14126 -0.00447 0.00000 -0.00940 -0.00899 3.13294 D77 -0.13247 0.00025 0.00000 0.02683 0.02818 -0.10429 D78 2.15569 -0.01175 0.00000 -0.05612 -0.05723 2.09846 D79 -0.62695 -0.02244 0.00000 -0.15110 -0.15275 -0.77970 D80 -2.25610 0.00888 0.00000 0.07071 0.07272 -2.18338 D81 0.03205 -0.00313 0.00000 -0.01224 -0.01268 0.01937 D82 -2.75058 -0.01381 0.00000 -0.10722 -0.10820 -2.85879 D83 0.52282 0.02106 0.00000 0.07908 0.08131 0.60413 D84 2.81097 0.00905 0.00000 -0.00387 -0.00409 2.80688 D85 0.02833 -0.00163 0.00000 -0.09885 -0.09961 -0.07128 D86 2.26121 -0.00817 0.00000 -0.02931 -0.02712 2.23409 D87 -1.02893 -0.00542 0.00000 -0.02155 -0.01963 -1.04856 D88 0.05696 -0.00153 0.00000 0.00378 0.00438 0.06134 D89 3.05001 0.00122 0.00000 0.01155 0.01186 3.06187 D90 2.88530 0.01240 0.00000 0.07930 0.07736 2.96266 D91 -0.40484 0.01515 0.00000 0.08706 0.08485 -0.31999 D92 -0.12589 0.00650 0.00000 0.00658 0.00626 -0.11964 D93 -3.14114 0.00334 0.00000 -0.00143 -0.00145 3.14059 Item Value Threshold Converged? Maximum Force 0.100275 0.000015 NO RMS Force 0.019272 0.000010 NO Maximum Displacement 0.261241 0.000060 NO RMS Displacement 0.049088 0.000040 NO Predicted change in Energy=-7.193445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375058 -0.031473 0.607599 2 6 0 -0.585165 -0.885283 1.296143 3 6 0 0.787240 -1.071096 0.909626 4 6 0 1.298514 -0.376423 -0.130775 5 6 0 0.835418 1.142752 -0.080022 6 6 0 -0.620012 1.321321 0.286054 7 1 0 -2.428306 0.111571 0.898559 8 1 0 -0.959622 -1.458670 2.157407 9 1 0 1.393613 -1.783237 1.489304 10 1 0 2.350864 -0.507797 -0.431191 11 1 0 1.891106 1.506995 -0.175718 12 1 0 -0.581251 1.536382 -0.830515 13 1 0 0.327113 1.447677 -1.050477 14 1 0 -1.470561 1.939998 0.674944 15 6 0 -2.126523 -2.462803 -1.228522 16 6 0 -1.423571 -1.188438 -1.354389 17 6 0 -0.018881 -1.404741 -1.583862 18 6 0 0.057413 -2.937622 -1.613704 19 1 0 -1.839584 -0.232587 -0.967077 20 1 0 0.789186 -0.775722 -1.504503 21 8 0 -1.221047 -3.510127 -1.495094 22 8 0 0.983376 -3.693958 -1.845658 23 8 0 -3.297916 -2.770357 -1.102167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351671 0.000000 3 C 2.418174 1.437851 0.000000 4 C 2.795026 2.417287 1.351445 0.000000 5 C 2.595733 2.832810 2.425458 1.589001 0.000000 6 C 1.582257 2.427055 2.844794 2.595538 1.511349 7 H 1.102021 2.132829 3.426158 3.897031 3.559895 8 H 2.147414 1.100349 2.181444 3.392081 3.872422 9 H 3.392878 2.181558 1.100391 2.147749 3.366864 10 H 3.897238 3.427309 2.135420 1.102248 2.268085 11 H 3.694360 3.744501 3.007165 1.974955 1.120851 12 H 2.270786 3.222910 3.420497 2.771637 1.650798 13 H 2.799016 3.432431 3.224584 2.262038 1.137162 14 H 1.974931 3.025232 3.770865 3.699021 2.554039 15 C 3.138058 3.352355 3.872795 4.157993 4.805432 16 C 2.278228 2.796453 3.166579 3.092951 3.487333 17 C 2.920203 2.980762 2.641711 2.214595 3.079136 18 C 3.928342 3.618316 3.222385 3.209229 4.427971 19 H 1.654036 2.668659 3.335463 3.250807 3.135930 20 H 3.114296 3.121612 2.432133 1.518547 2.389943 21 O 4.067687 3.883962 3.970488 4.246134 5.280224 22 O 4.999447 4.496652 3.809129 3.747822 5.151031 23 O 3.757948 4.082207 4.860381 5.272730 5.782876 6 7 8 9 10 6 C 0.000000 7 H 2.260218 0.000000 8 H 3.368330 2.491463 0.000000 9 H 3.891115 4.306546 2.467675 0.000000 10 H 3.561772 4.999232 4.308633 2.496273 0.000000 11 H 2.559965 4.664611 4.729196 3.720943 2.082314 12 H 1.137753 2.903687 4.247492 4.505721 3.596586 13 H 1.642963 3.629912 4.515869 4.245788 2.881487 14 H 1.121352 2.076157 3.742954 4.767510 4.671030 15 C 4.345471 3.353051 3.719470 4.498861 4.950230 16 C 3.104135 2.788421 3.552603 4.046839 3.944861 17 C 3.359964 3.777161 3.858108 3.403344 2.783676 18 C 4.712386 4.667745 4.176475 3.570252 3.544334 19 H 2.339300 1.986363 3.469873 4.346480 4.233530 20 H 3.096696 4.112694 4.115135 3.216100 1.913798 21 O 5.184267 4.505968 4.197331 4.327266 4.785857 22 O 5.680499 5.801064 4.979586 3.865375 3.744644 23 O 5.083322 3.614504 4.220541 5.449823 6.121936 11 12 13 14 15 11 H 0.000000 12 H 2.557767 0.000000 13 H 1.792985 0.938817 0.000000 14 H 3.494556 1.794487 2.539899 0.000000 15 C 5.745349 4.305782 4.619944 4.841294 0.000000 16 C 4.431896 2.899757 3.179050 3.729277 1.460819 17 C 3.756211 3.087717 2.922413 4.289155 2.384935 18 C 5.018451 4.586719 4.429539 5.600338 2.267905 19 H 4.191711 2.175156 2.743140 2.748187 2.263748 20 H 2.861939 2.770954 2.315849 4.151094 3.379906 21 O 6.049608 5.130133 5.212898 5.871558 1.409906 22 O 5.537380 5.552929 5.243987 6.642040 3.401186 23 O 6.788225 5.099222 5.561953 5.355819 1.217668 16 17 18 19 20 16 C 0.000000 17 C 1.439652 0.000000 18 C 2.306557 1.535069 0.000000 19 H 1.112083 2.251517 3.366592 0.000000 20 H 2.255917 1.027100 2.285001 2.737564 0.000000 21 O 2.334750 2.426053 1.405806 3.376931 3.393832 22 O 3.508898 2.512682 1.217889 4.552153 2.944519 23 O 2.465614 3.584551 3.398217 2.930062 4.565616 21 22 23 21 O 0.000000 22 O 2.239680 0.000000 23 O 2.239428 4.442440 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 -1.313252 -1.391813 0.384137 2 6 0 -1.139467 -0.554097 1.430581 3 6 0 -1.265496 0.866474 1.247518 4 6 0 -1.579343 1.368214 0.032545 5 6 0 -2.734860 0.517775 -0.650434 6 6 0 -2.567040 -0.975256 -0.486514 7 1 0 -1.214507 -2.481034 0.519406 8 1 0 -0.896953 -0.923836 2.438176 9 1 0 -1.105751 1.514617 2.122306 10 1 0 -1.683665 2.455340 -0.116541 11 1 0 -3.345995 1.436431 -0.847646 12 1 0 -2.289289 -0.777372 -1.571953 13 1 0 -2.416864 0.146756 -1.677255 14 1 0 -2.977924 -2.018544 -0.474019 15 6 0 1.764052 -1.096640 -0.154824 16 6 0 0.510785 -0.746714 -0.818800 17 6 0 0.333614 0.681715 -0.847081 18 6 0 1.617762 1.166537 -0.159803 19 1 0 -0.325997 -1.468977 -0.940706 20 1 0 -0.494892 1.262067 -1.025133 21 8 0 2.467833 0.088378 0.142261 22 8 0 2.054145 2.286871 0.034291 23 8 0 2.351935 -2.145575 0.037125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2992539 0.7148057 0.5510818 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 459.0300783121 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=899243. SCF Done: E(RAM1) = 0.241312413147 A.U. after 15 cycles Convg = 0.4284D-08 -V/T = 1.0052 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.79D-01 Max=4.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.83D-02 Max=3.54D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.57D-03 Max=8.82D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.03D-03 Max=2.79D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.15D-04 Max=3.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.46D-05 Max=9.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.80D-05 Max=2.00D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.12D-06 Max=2.82D-05 LinEq1: Iter= 8 NonCon= 51 RMS=5.62D-07 Max=7.38D-06 LinEq1: Iter= 9 NonCon= 8 RMS=1.53D-07 Max=2.24D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.11D-08 Max=2.99D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=4.26D-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 0.035647025 0.067135366 0.054404742 2 6 0.017033873 -0.019074775 0.012815683 3 6 -0.013434435 -0.016543329 0.028681469 4 6 0.020549684 0.079789829 0.073443623 5 6 0.037449931 -0.064640923 -0.034878150 6 6 -0.061808877 -0.052696093 -0.002999321 7 1 -0.003880657 -0.003629794 -0.005775344 8 1 -0.002286237 -0.008130675 -0.004939251 9 1 -0.002551276 -0.007971383 -0.004799337 10 1 0.000589182 -0.003164536 -0.006386937 11 1 -0.014511573 0.030583993 0.036159825 12 1 -0.111579947 0.016274445 -0.002851368 13 1 0.098624737 -0.004849988 -0.055814232 14 1 0.036548863 0.024625691 0.021207821 15 6 -0.001129623 -0.005688624 -0.022388470 16 6 0.083502881 0.012009592 -0.002655411 17 6 -0.151170205 -0.082130613 -0.003493042 18 6 0.006612589 0.022474563 -0.018679787 19 1 -0.011654918 -0.006064878 -0.036812068 20 1 0.033075523 0.027322852 -0.043721914 21 8 0.007268194 0.003284763 0.008938843 22 8 0.001918720 -0.004513571 0.004086408 23 8 -0.004813454 -0.004401913 0.006456218 ------------------------------------------------------------------- Cartesian Forces: Max 0.151170205 RMS 0.040085044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083601568 RMS 0.015400611 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. ITU= 0 0 Eigenvalues --- -0.00924 0.00092 0.00262 0.00387 0.00566 Eigenvalues --- 0.00701 0.00921 0.00966 0.01077 0.01299 Eigenvalues --- 0.01393 0.01624 0.01922 0.02089 0.02170 Eigenvalues --- 0.02340 0.02673 0.02757 0.03187 0.03376 Eigenvalues --- 0.03712 0.04055 0.04363 0.04534 0.04991 Eigenvalues --- 0.05162 0.06122 0.06427 0.06745 0.08818 Eigenvalues --- 0.09402 0.10503 0.11089 0.11424 0.11858 Eigenvalues --- 0.13544 0.13882 0.15987 0.16630 0.19593 Eigenvalues --- 0.19757 0.23072 0.23258 0.26834 0.29675 Eigenvalues --- 0.31591 0.31897 0.32686 0.33926 0.34757 Eigenvalues --- 0.35719 0.35855 0.36212 0.37051 0.37828 Eigenvalues --- 0.42134 0.45623 0.47060 0.60593 0.63018 Eigenvalues --- 0.70752 1.18834 1.20073 Eigenvectors required to have negative eigenvalues: R11 D79 R4 D83 A44 1 0.33643 0.32658 0.30412 -0.29463 -0.24421 D80 A38 D78 A36 A43 1 -0.21452 -0.20348 0.19700 0.18580 0.16618 RFO step: Lambda0=1.029282804D-02 Lambda=-1.46890296D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.04976167 RMS(Int)= 0.00231822 Iteration 2 RMS(Cart)= 0.00202934 RMS(Int)= 0.00118900 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00118898 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55429 0.02177 0.00000 0.01552 0.01547 2.56976 R2 2.99003 -0.03183 0.00000 -0.04784 -0.04761 2.94242 R3 2.08252 0.00171 0.00000 0.00035 0.00035 2.08287 R4 4.30523 0.04893 0.00000 -0.01761 -0.01753 4.28770 R5 2.71714 -0.01811 0.00000 -0.01526 -0.01561 2.70153 R6 2.07936 0.00115 0.00000 0.00012 0.00012 2.07948 R7 2.55386 0.02688 0.00000 0.01673 0.01644 2.57030 R8 2.07944 0.00122 0.00000 0.00026 0.00026 2.07970 R9 3.00278 -0.03187 0.00000 -0.04878 -0.04850 2.95428 R10 2.08295 0.00268 0.00000 0.00158 0.00158 2.08453 R11 4.18498 0.07293 0.00000 -0.00366 -0.00391 4.18107 R12 2.85603 0.02651 0.00000 0.01453 0.01418 2.87021 R13 2.11810 -0.00682 0.00000 -0.00634 -0.00634 2.11177 R14 2.14893 0.02318 0.00000 0.01527 0.01552 2.16444 R15 2.15004 0.02323 0.00000 0.01528 0.01547 2.16551 R16 2.11905 -0.00678 0.00000 -0.00644 -0.00644 2.11261 R17 1.77411 0.08360 0.00000 0.13579 0.13679 1.91089 R18 2.76055 0.01186 0.00000 0.01163 0.01152 2.77207 R19 2.66434 -0.00450 0.00000 0.00154 0.00105 2.66539 R20 2.30106 0.00641 0.00000 0.00134 0.00134 2.30240 R21 2.72055 -0.05686 0.00000 -0.04034 -0.04026 2.68029 R22 2.10153 -0.01367 0.00000 -0.01110 -0.01110 2.09044 R23 2.90086 -0.01895 0.00000 -0.02533 -0.02498 2.87588 R24 1.94094 0.03938 0.00000 0.03953 0.03953 1.98047 R25 2.65659 -0.01109 0.00000 -0.00185 -0.00202 2.65457 R26 2.30148 0.00348 0.00000 0.00160 0.00160 2.30308 A1 1.94413 0.01839 0.00000 0.02388 0.02381 1.96794 A2 2.10136 -0.00746 0.00000 -0.01351 -0.01392 2.08744 A3 1.70152 -0.00399 0.00000 -0.00479 -0.00437 1.69715 A4 1.98095 -0.00164 0.00000 0.00334 0.00365 1.98460 A5 1.84350 -0.01134 0.00000 -0.01444 -0.01487 1.82864 A6 1.84724 0.00268 0.00000 0.00037 0.00043 1.84768 A7 2.09726 -0.00362 0.00000 -0.01082 -0.01053 2.08673 A8 2.12823 0.00264 0.00000 0.00103 0.00088 2.12911 A9 2.05769 0.00098 0.00000 0.00979 0.00964 2.06733 A10 2.09626 -0.00610 0.00000 -0.00977 -0.00971 2.08655 A11 2.05782 0.00217 0.00000 0.00925 0.00922 2.06703 A12 2.12909 0.00394 0.00000 0.00051 0.00048 2.12956 A13 1.93541 0.01678 0.00000 0.02227 0.02231 1.95772 A14 2.10568 -0.00634 0.00000 -0.01558 -0.01585 2.08984 A15 1.61221 -0.00124 0.00000 0.00349 0.00358 1.61578 A16 1.98330 -0.00248 0.00000 0.00209 0.00236 1.98565 A17 1.86661 -0.00916 0.00000 -0.00625 -0.00690 1.85972 A18 1.91109 0.00060 0.00000 -0.00770 -0.00744 1.90366 A19 1.98379 -0.00202 0.00000 -0.00223 -0.00228 1.98151 A20 1.60427 0.02862 0.00000 0.05902 0.05845 1.66272 A21 1.93840 -0.00669 0.00000 -0.00806 -0.00808 1.93031 A22 2.66661 -0.02964 0.00000 -0.06483 -0.06480 2.60180 A23 1.31251 0.01640 0.00000 0.03110 0.03110 1.34361 A24 1.83486 -0.01163 0.00000 -0.01926 -0.01791 1.81696 A25 1.99078 -0.00380 0.00000 -0.00510 -0.00516 1.98562 A26 1.95768 -0.00689 0.00000 -0.00731 -0.00733 1.95035 A27 1.61009 0.02895 0.00000 0.05859 0.05800 1.66809 A28 1.31999 0.01665 0.00000 0.03087 0.03087 1.35087 A29 2.64588 -0.02887 0.00000 -0.06309 -0.06307 2.58280 A30 1.83579 -0.01081 0.00000 -0.01748 -0.01620 1.81959 A31 1.81836 -0.01650 0.00000 -0.03034 -0.03036 1.78799 A32 1.83162 -0.01656 0.00000 -0.03165 -0.03164 1.79998 A33 1.89936 -0.00187 0.00000 -0.00360 -0.00371 1.89566 A34 2.33532 0.00521 0.00000 0.00761 0.00766 2.34298 A35 2.03735 -0.00277 0.00000 -0.00303 -0.00297 2.03439 A36 1.95958 -0.00865 0.00000 -0.07312 -0.07459 1.88499 A37 1.76480 0.00962 0.00000 0.01796 0.01769 1.78249 A38 0.75473 0.01402 0.00000 0.10144 0.10216 0.85689 A39 1.93070 -0.00568 0.00000 -0.01051 -0.01008 1.92062 A40 2.14098 -0.00389 0.00000 0.00554 0.00944 2.15042 A41 2.15274 0.01408 0.00000 0.02358 0.01774 2.17049 A42 1.98895 -0.00924 0.00000 -0.01821 -0.01791 1.97104 A43 2.03405 -0.01388 0.00000 -0.07436 -0.07593 1.95812 A44 0.63835 0.01978 0.00000 0.11868 0.12063 0.75899 A45 1.77381 0.01807 0.00000 0.02565 0.02503 1.79884 A46 2.29603 -0.00156 0.00000 -0.00797 -0.01469 2.28134 A47 2.18212 -0.01367 0.00000 -0.00147 0.00359 2.18570 A48 1.93888 -0.00320 0.00000 -0.01047 -0.00992 1.92896 A49 2.29378 0.00541 0.00000 0.01256 0.01226 2.30604 A50 2.04271 -0.00183 0.00000 -0.00137 -0.00166 2.04105 A51 1.87286 -0.00639 0.00000 0.00058 0.00025 1.87310 D1 -0.76115 0.01189 0.00000 0.00870 0.00882 -0.75233 D2 2.38399 0.01220 0.00000 0.01216 0.01229 2.39629 D3 3.13830 0.00020 0.00000 -0.01104 -0.01096 3.12734 D4 0.00026 0.00051 0.00000 -0.00758 -0.00749 -0.00723 D5 1.16002 0.00265 0.00000 -0.00281 -0.00312 1.15690 D6 -1.97802 0.00296 0.00000 0.00065 0.00036 -1.97766 D7 0.67695 -0.00969 0.00000 -0.00713 -0.00746 0.66948 D8 2.13595 0.00535 0.00000 0.02367 0.02326 2.15921 D9 -2.27276 0.00509 0.00000 0.02907 0.02982 -2.24294 D10 3.11556 -0.00232 0.00000 0.00261 0.00235 3.11791 D11 -1.70862 0.01272 0.00000 0.03340 0.03308 -1.67555 D12 0.16586 0.01246 0.00000 0.03880 0.03964 0.20549 D13 -1.15161 -0.00692 0.00000 -0.00411 -0.00438 -1.15599 D14 0.30739 0.00812 0.00000 0.02668 0.02635 0.33374 D15 2.18187 0.00786 0.00000 0.03208 0.03291 2.21478 D16 1.16385 -0.00961 0.00000 -0.04698 -0.04578 1.11807 D17 -0.89436 -0.00465 0.00000 -0.01278 -0.01223 -0.90659 D18 -3.11962 -0.00729 0.00000 0.02928 0.02645 -3.09316 D19 -3.11648 0.00556 0.00000 -0.02705 -0.02589 3.14082 D20 1.10850 0.01052 0.00000 0.00715 0.00766 1.11616 D21 -1.11676 0.00787 0.00000 0.04920 0.04634 -1.07042 D22 -1.01079 -0.00063 0.00000 -0.03019 -0.02879 -1.03958 D23 -3.06901 0.00433 0.00000 0.00401 0.00476 -3.06424 D24 0.98893 0.00168 0.00000 0.04607 0.04344 1.03237 D25 0.01845 -0.00063 0.00000 0.00336 0.00333 0.02179 D26 -3.13027 -0.00027 0.00000 0.00137 0.00138 -3.12889 D27 -3.12655 -0.00092 0.00000 0.00002 -0.00003 -3.12658 D28 0.00792 -0.00056 0.00000 -0.00197 -0.00199 0.00593 D29 0.75396 -0.01120 0.00000 -0.01305 -0.01321 0.74075 D30 3.13568 -0.00161 0.00000 0.00017 0.00011 3.13579 D31 -1.15115 -0.00371 0.00000 -0.01166 -0.01131 -1.16245 D32 -2.38020 -0.01157 0.00000 -0.01101 -0.01122 -2.39142 D33 0.00151 -0.00197 0.00000 0.00221 0.00210 0.00362 D34 1.99788 -0.00407 0.00000 -0.00962 -0.00931 1.98856 D35 -0.73782 0.00855 0.00000 0.00502 0.00540 -0.73242 D36 2.23714 -0.00508 0.00000 -0.02885 -0.02961 2.20752 D37 -2.17816 -0.00688 0.00000 -0.02656 -0.02613 -2.20428 D38 3.10726 0.00225 0.00000 0.00183 0.00206 3.10931 D39 -0.20097 -0.01138 0.00000 -0.03205 -0.03296 -0.23393 D40 1.66692 -0.01318 0.00000 -0.02976 -0.02947 1.63745 D41 0.99635 0.00938 0.00000 0.01453 0.01466 1.01101 D42 -2.31188 -0.00425 0.00000 -0.01935 -0.02035 -2.33223 D43 -0.44399 -0.00605 0.00000 -0.01706 -0.01686 -0.46085 D44 1.07867 0.00715 0.00000 0.00806 0.00808 1.08675 D45 -0.97982 0.00070 0.00000 0.04496 0.04273 -0.93709 D46 -2.96593 0.00722 0.00000 -0.03999 -0.03721 -3.00314 D47 -0.88812 -0.00862 0.00000 -0.01568 -0.01557 -0.90369 D48 -2.94661 -0.01507 0.00000 0.02122 0.01908 -2.92754 D49 1.35046 -0.00855 0.00000 -0.06372 -0.06086 1.28960 D50 -3.04428 -0.00021 0.00000 -0.00969 -0.00978 -3.05406 D51 1.18041 -0.00666 0.00000 0.02722 0.02487 1.20528 D52 -0.80570 -0.00014 0.00000 -0.05773 -0.05507 -0.86077 D53 0.04466 0.00095 0.00000 0.00281 0.00271 0.04737 D54 -1.84359 0.00166 0.00000 -0.00167 -0.00175 -1.84534 D55 2.77405 -0.00847 0.00000 -0.02663 -0.02568 2.74838 D56 -2.72600 0.00968 0.00000 0.03134 0.03029 -2.69571 D57 1.66893 0.01038 0.00000 0.02686 0.02583 1.69476 D58 0.00339 0.00025 0.00000 0.00191 0.00191 0.00530 D59 1.90975 0.00007 0.00000 0.00600 0.00597 1.91572 D60 0.02149 0.00077 0.00000 0.00152 0.00151 0.02301 D61 -1.64405 -0.00936 0.00000 -0.02344 -0.02241 -1.66646 D62 1.89489 0.00392 0.00000 0.00845 0.00830 1.90319 D63 -0.02612 0.00002 0.00000 -0.00002 -0.00001 -0.02613 D64 -2.67575 0.02882 0.00000 0.06371 0.06337 -2.61238 D65 -1.95447 -0.00235 0.00000 -0.00586 -0.00572 -1.96019 D66 -0.02596 0.00001 0.00000 -0.00005 -0.00004 -0.02600 D67 2.60279 -0.02786 0.00000 -0.06174 -0.06139 2.54140 D68 0.03460 -0.00007 0.00000 -0.00003 -0.00004 0.03456 D69 -2.05030 0.00262 0.00000 0.03477 0.03355 -2.01674 D70 -0.09322 0.00605 0.00000 0.00860 0.00883 -0.08439 D71 -2.88354 -0.00988 0.00000 -0.04947 -0.04772 -2.93126 D72 1.26195 -0.00119 0.00000 0.02793 0.02648 1.28843 D73 -3.06416 0.00224 0.00000 0.00176 0.00176 -3.06240 D74 0.42871 -0.01369 0.00000 -0.05631 -0.05479 0.37391 D75 0.12901 -0.00736 0.00000 -0.01169 -0.01176 0.11725 D76 3.13294 -0.00341 0.00000 -0.00497 -0.00490 3.12803 D77 -0.10429 -0.00001 0.00000 0.00371 0.00344 -0.10085 D78 2.09846 -0.00989 0.00000 -0.08097 -0.08257 2.01589 D79 -0.77970 -0.02021 0.00000 -0.14912 -0.15065 -0.93034 D80 -2.18338 0.00724 0.00000 0.08291 0.08391 -2.09947 D81 0.01937 -0.00264 0.00000 -0.00177 -0.00210 0.01727 D82 -2.85879 -0.01296 0.00000 -0.06992 -0.07018 -2.92897 D83 0.60413 0.01896 0.00000 0.13707 0.13917 0.74329 D84 2.80688 0.00908 0.00000 0.05238 0.05315 2.86003 D85 -0.07128 -0.00124 0.00000 -0.01576 -0.01492 -0.08620 D86 2.23409 -0.00790 0.00000 -0.05361 -0.05258 2.18152 D87 -1.04856 -0.00476 0.00000 -0.04767 -0.04678 -1.09534 D88 0.06134 -0.00149 0.00000 -0.00565 -0.00531 0.05603 D89 3.06187 0.00166 0.00000 0.00029 0.00049 3.06236 D90 2.96266 0.00990 0.00000 0.05478 0.05384 3.01650 D91 -0.31999 0.01304 0.00000 0.06072 0.05963 -0.26037 D92 -0.11964 0.00577 0.00000 0.01122 0.01099 -0.10865 D93 3.14059 0.00245 0.00000 0.00483 0.00479 -3.13781 Item Value Threshold Converged? Maximum Force 0.083602 0.000015 NO RMS Force 0.015401 0.000010 NO Maximum Displacement 0.261486 0.000060 NO RMS Displacement 0.050649 0.000040 NO Predicted change in Energy=-5.433812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373274 -0.040474 0.597709 2 6 0 -0.600629 -0.927789 1.279546 3 6 0 0.762626 -1.118216 0.893536 4 6 0 1.276607 -0.390840 -0.134446 5 6 0 0.832497 1.106996 -0.077198 6 6 0 -0.629924 1.292337 0.288707 7 1 0 -2.428166 0.096973 0.886108 8 1 0 -0.993649 -1.515404 2.122846 9 1 0 1.367585 -1.849756 1.450347 10 1 0 2.329666 -0.531309 -0.431310 11 1 0 1.868447 1.523120 -0.126703 12 1 0 -0.621782 1.523604 -0.833624 13 1 0 0.356515 1.424383 -1.069463 14 1 0 -1.426624 1.959227 0.701409 15 6 0 -2.099957 -2.431193 -1.166844 16 6 0 -1.410692 -1.153791 -1.378973 17 6 0 -0.031345 -1.379833 -1.619853 18 6 0 0.083115 -2.896457 -1.567073 19 1 0 -1.842069 -0.177174 -1.089426 20 1 0 0.776812 -0.712976 -1.642876 21 8 0 -1.181500 -3.479619 -1.382811 22 8 0 1.015603 -3.653573 -1.773371 23 8 0 -3.263513 -2.751876 -1.000274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359857 0.000000 3 C 2.410624 1.429590 0.000000 4 C 2.771404 2.410747 1.360147 0.000000 5 C 2.576356 2.834600 2.428739 1.563338 0.000000 6 C 1.557060 2.431375 2.848820 2.578179 1.518852 7 H 1.102208 2.131859 3.414365 3.873608 3.546833 8 H 2.155360 1.100414 2.180244 3.393240 3.879689 9 H 3.393052 2.180152 1.100529 2.155987 3.370771 10 H 3.874476 3.416263 2.134313 1.103083 2.247433 11 H 3.671288 3.752443 3.039799 2.003391 1.117499 12 H 2.249399 3.236551 3.446575 2.785288 1.691351 13 H 2.813794 3.459289 3.237761 2.239612 1.145374 14 H 2.003098 3.058002 3.781584 3.678169 2.536957 15 C 3.058963 3.239294 3.763436 4.077998 4.722859 16 C 2.268953 2.788368 3.144657 3.058188 3.440592 17 C 2.917574 2.989137 2.648765 2.212527 3.051282 18 C 3.868331 3.527945 3.111024 3.123293 4.336927 19 H 1.756383 2.777881 3.406190 3.268605 3.134805 20 H 3.177318 3.237906 2.568619 1.621397 2.401405 21 O 3.973280 3.733281 3.812821 4.140201 5.176664 22 O 4.937939 4.400273 3.688418 3.660550 5.057030 23 O 3.671274 3.951686 4.739742 5.190071 5.702654 6 7 8 9 10 6 C 0.000000 7 H 2.240415 0.000000 8 H 3.373392 2.487392 0.000000 9 H 3.900282 4.303004 2.477797 0.000000 10 H 3.550110 4.976675 4.305413 2.490890 0.000000 11 H 2.543164 4.639027 4.741803 3.756892 2.127483 12 H 1.145940 2.873287 4.256122 4.533614 3.618780 13 H 1.683783 3.652495 4.544901 4.253433 2.850490 14 H 1.117942 2.122543 3.779022 4.782976 4.647100 15 C 4.259613 3.273218 3.589519 4.383104 4.875667 16 C 3.061748 2.780334 3.545056 4.025945 3.908430 17 C 3.337872 3.769025 3.866808 3.406458 2.776148 18 C 4.636630 4.613594 4.084389 3.442422 3.454110 19 H 2.351173 2.078798 3.581811 4.421521 4.238148 20 H 3.119487 4.162170 4.237816 3.348030 1.977941 21 O 5.086234 4.415221 4.022818 4.145006 4.682539 22 O 5.605529 5.744473 4.877435 3.710795 3.643682 23 O 4.995290 3.517411 4.054013 5.316618 6.044691 11 12 13 14 15 11 H 0.000000 12 H 2.588625 0.000000 13 H 1.784513 1.011202 0.000000 14 H 3.425413 1.787139 2.569363 0.000000 15 C 5.697957 4.235145 4.572658 4.818665 0.000000 16 C 4.414384 2.843981 3.140987 3.744212 1.466915 17 C 3.777015 3.065407 2.883919 4.299346 2.364262 18 C 4.979431 4.535610 4.357983 5.568032 2.267698 19 H 4.193539 2.108834 2.720139 2.818492 2.270044 20 H 2.913859 2.759210 2.252500 4.182280 3.384476 21 O 5.992277 5.064300 5.149069 5.829674 1.410461 22 O 5.498819 5.510655 5.168706 6.602464 3.401295 23 O 6.736151 5.028543 5.527253 5.335202 1.218378 16 17 18 19 20 16 C 0.000000 17 C 1.418350 0.000000 18 C 2.302981 1.521852 0.000000 19 H 1.106211 2.237512 3.365854 0.000000 20 H 2.247028 1.048020 2.292280 2.729821 0.000000 21 O 2.337096 2.405857 1.404735 3.380616 3.399549 22 O 3.505905 2.507900 1.218737 4.551859 2.953161 23 O 2.475931 3.565571 3.397364 2.942370 4.571026 21 22 23 21 O 0.000000 22 O 2.238317 0.000000 23 O 2.238464 4.440898 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 -1.285902 -1.383592 0.378343 2 6 0 -1.052078 -0.558844 1.433961 3 6 0 -1.168830 0.855702 1.263198 4 6 0 -1.537160 1.357244 0.053741 5 6 0 -2.699336 0.537664 -0.595612 6 6 0 -2.538278 -0.965284 -0.446890 7 1 0 -1.182894 -2.473556 0.505743 8 1 0 -0.766861 -0.945588 2.423906 9 1 0 -0.963622 1.506435 2.126679 10 1 0 -1.633549 2.447943 -0.079969 11 1 0 -3.367023 1.418646 -0.759528 12 1 0 -2.281786 -0.794371 -1.550601 13 1 0 -2.414347 0.202837 -1.653230 14 1 0 -3.021453 -1.973269 -0.429460 15 6 0 1.710171 -1.099403 -0.169412 16 6 0 0.483080 -0.737105 -0.886926 17 6 0 0.332552 0.673024 -0.911299 18 6 0 1.571623 1.164047 -0.176702 19 1 0 -0.331927 -1.455666 -1.094619 20 1 0 -0.487395 1.268425 -1.178750 21 8 0 2.400587 0.083481 0.167504 22 8 0 2.004438 2.282717 0.039095 23 8 0 2.289450 -2.149017 0.047829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955188 0.7430425 0.5702639 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 461.2155265772 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=899243. SCF Done: E(RAM1) = 0.186946185857 A.U. after 15 cycles Convg = 0.3060D-08 -V/T = 1.0040 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.75D-01 Max=4.35D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.67D-02 Max=3.59D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.12D-03 Max=9.81D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.86D-03 Max=2.52D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.91D-04 Max=3.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.40D-05 Max=1.04D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.82D-05 Max=2.22D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.87D-06 Max=2.64D-05 LinEq1: Iter= 8 NonCon= 42 RMS=4.54D-07 Max=4.51D-06 LinEq1: Iter= 9 NonCon= 6 RMS=1.09D-07 Max=1.22D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.46D-08 Max=2.80D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.45D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.72 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 0.031170123 0.053469990 0.057111133 2 6 0.008566632 -0.012932089 0.009043064 3 6 -0.006539805 -0.011736457 0.018238126 4 6 0.019304631 0.062687684 0.071723957 5 6 0.022867016 -0.051718572 -0.039959299 6 6 -0.048526239 -0.043402320 -0.015031948 7 1 -0.003793543 -0.003622083 -0.007142405 8 1 -0.002499218 -0.007406641 -0.005366490 9 1 -0.002507855 -0.007379124 -0.005461746 10 1 -0.000738773 -0.003347026 -0.007391952 11 1 -0.013845949 0.025800625 0.034498775 12 1 -0.093445919 0.013604487 0.002210961 13 1 0.084738395 -0.005205893 -0.042748730 14 1 0.034076253 0.020091306 0.020429873 15 6 -0.003648878 -0.005794737 -0.020883314 16 6 0.060491483 0.012635736 0.000043170 17 6 -0.104953193 -0.057690180 0.003926219 18 6 0.006893528 0.015122215 -0.019654779 19 1 -0.011442012 -0.006497734 -0.032326356 20 1 0.019977571 0.016545144 -0.040096114 21 8 0.004948988 0.002452415 0.008424414 22 8 0.001377077 -0.003081615 0.004253973 23 8 -0.002470310 -0.002595131 0.006159469 ------------------------------------------------------------------- Cartesian Forces: Max 0.104953193 RMS 0.032291596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070401073 RMS 0.012464802 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. ITU= 0 0 0 Eigenvalues --- -0.00960 0.00142 0.00351 0.00484 0.00728 Eigenvalues --- 0.00807 0.01018 0.01087 0.01239 0.01371 Eigenvalues --- 0.01510 0.01661 0.02000 0.02141 0.02248 Eigenvalues --- 0.02400 0.02698 0.02755 0.03361 0.03432 Eigenvalues --- 0.03919 0.04187 0.04438 0.04538 0.05026 Eigenvalues --- 0.05219 0.06267 0.06376 0.06510 0.08031 Eigenvalues --- 0.08895 0.10016 0.10831 0.11381 0.11861 Eigenvalues --- 0.12552 0.13886 0.15231 0.16645 0.19229 Eigenvalues --- 0.19616 0.24438 0.25493 0.29221 0.31146 Eigenvalues --- 0.31575 0.33047 0.33484 0.34400 0.35389 Eigenvalues --- 0.35703 0.36103 0.36283 0.37624 0.38385 Eigenvalues --- 0.41768 0.42948 0.47536 0.60633 0.62179 Eigenvalues --- 0.69205 1.18483 1.19570 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D83 A44 1 0.39281 0.35782 0.31439 -0.29386 -0.24584 A38 D80 D78 A36 A43 1 -0.21206 -0.18577 0.17354 0.16429 0.14790 RFO step: Lambda0=1.431049439D-02 Lambda=-1.21125154D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04740939 RMS(Int)= 0.00181784 Iteration 2 RMS(Cart)= 0.00160279 RMS(Int)= 0.00093678 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00093677 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56976 0.01410 0.00000 0.01569 0.01551 2.58527 R2 2.94242 -0.02424 0.00000 -0.03431 -0.03414 2.90828 R3 2.08287 0.00131 0.00000 0.00077 0.00077 2.08364 R4 4.28770 0.04125 0.00000 -0.04404 -0.04396 4.24374 R5 2.70153 -0.01059 0.00000 -0.01530 -0.01574 2.68579 R6 2.07948 0.00074 0.00000 -0.00016 -0.00016 2.07932 R7 2.57030 0.01731 0.00000 0.01662 0.01637 2.58668 R8 2.07970 0.00076 0.00000 -0.00009 -0.00009 2.07961 R9 2.95428 -0.02475 0.00000 -0.03650 -0.03628 2.91800 R10 2.08453 0.00171 0.00000 0.00097 0.00097 2.08549 R11 4.18107 0.05814 0.00000 -0.03852 -0.03863 4.14244 R12 2.87021 0.01742 0.00000 0.00803 0.00770 2.87792 R13 2.11177 -0.00476 0.00000 -0.00473 -0.00473 2.10703 R14 2.16444 0.01576 0.00000 0.00849 0.00867 2.17311 R15 2.16551 0.01574 0.00000 0.00840 0.00853 2.17404 R16 2.11261 -0.00476 0.00000 -0.00491 -0.00491 2.10769 R17 1.91089 0.07040 0.00000 0.13943 0.14027 2.05116 R18 2.77207 0.00896 0.00000 0.00802 0.00799 2.78005 R19 2.66539 -0.00226 0.00000 0.00144 0.00096 2.66634 R20 2.30240 0.00388 0.00000 0.00103 0.00103 2.30343 R21 2.68029 -0.03845 0.00000 -0.01908 -0.01872 2.66158 R22 2.09044 -0.00974 0.00000 -0.00867 -0.00867 2.08177 R23 2.87588 -0.01310 0.00000 -0.01930 -0.01900 2.85689 R24 1.98047 0.02681 0.00000 0.02732 0.02732 2.00779 R25 2.65457 -0.00624 0.00000 0.00004 -0.00020 2.65436 R26 2.30308 0.00225 0.00000 0.00120 0.00120 2.30428 A1 1.96794 0.01508 0.00000 0.01695 0.01708 1.98502 A2 2.08744 -0.00596 0.00000 -0.01497 -0.01530 2.07214 A3 1.69715 -0.00333 0.00000 0.01147 0.01189 1.70904 A4 1.98460 -0.00030 0.00000 0.00482 0.00503 1.98963 A5 1.82864 -0.01037 0.00000 -0.02151 -0.02204 1.80659 A6 1.84768 0.00143 0.00000 0.00004 0.00019 1.84787 A7 2.08673 -0.00262 0.00000 -0.01019 -0.01001 2.07671 A8 2.12911 0.00172 0.00000 -0.00099 -0.00108 2.12803 A9 2.06733 0.00090 0.00000 0.01115 0.01106 2.07839 A10 2.08655 -0.00449 0.00000 -0.00964 -0.00953 2.07702 A11 2.06703 0.00180 0.00000 0.01097 0.01091 2.07795 A12 2.12956 0.00269 0.00000 -0.00131 -0.00137 2.12819 A13 1.95772 0.01421 0.00000 0.01607 0.01625 1.97398 A14 2.08984 -0.00510 0.00000 -0.01649 -0.01672 2.07311 A15 1.61578 -0.00156 0.00000 0.01985 0.02006 1.63584 A16 1.98565 -0.00106 0.00000 0.00395 0.00408 1.98973 A17 1.85972 -0.00866 0.00000 -0.01345 -0.01412 1.84560 A18 1.90366 -0.00015 0.00000 -0.01018 -0.00991 1.89374 A19 1.98151 -0.00094 0.00000 -0.00321 -0.00332 1.97819 A20 1.66272 0.02450 0.00000 0.05592 0.05520 1.71792 A21 1.93031 -0.00499 0.00000 -0.00646 -0.00656 1.92376 A22 2.60180 -0.02700 0.00000 -0.06327 -0.06322 2.53858 A23 1.34361 0.01414 0.00000 0.03251 0.03260 1.37621 A24 1.81696 -0.00834 0.00000 -0.01497 -0.01355 1.80340 A25 1.98562 -0.00232 0.00000 -0.00542 -0.00550 1.98012 A26 1.95035 -0.00528 0.00000 -0.00690 -0.00694 1.94341 A27 1.66809 0.02458 0.00000 0.05477 0.05408 1.72217 A28 1.35087 0.01425 0.00000 0.03150 0.03152 1.38238 A29 2.58280 -0.02630 0.00000 -0.06101 -0.06096 2.52184 A30 1.81959 -0.00765 0.00000 -0.01340 -0.01213 1.80746 A31 1.78799 -0.01409 0.00000 -0.03077 -0.03083 1.75716 A32 1.79998 -0.01431 0.00000 -0.03322 -0.03327 1.76672 A33 1.89566 -0.00178 0.00000 -0.00173 -0.00170 1.89396 A34 2.34298 0.00399 0.00000 0.00547 0.00545 2.34844 A35 2.03439 -0.00169 0.00000 -0.00270 -0.00272 2.03167 A36 1.88499 -0.00656 0.00000 -0.06900 -0.06998 1.81501 A37 1.78249 0.00640 0.00000 0.01561 0.01534 1.79783 A38 0.85689 0.01267 0.00000 0.11125 0.11134 0.96823 A39 1.92062 -0.00435 0.00000 -0.00990 -0.00963 1.91099 A40 2.15042 -0.00233 0.00000 0.00671 0.00934 2.15976 A41 2.17049 0.01012 0.00000 0.02279 0.01754 2.18803 A42 1.97104 -0.00759 0.00000 -0.01603 -0.01592 1.95512 A43 1.95812 -0.01047 0.00000 -0.06930 -0.07025 1.88788 A44 0.75899 0.01699 0.00000 0.12535 0.12659 0.88558 A45 1.79884 0.01378 0.00000 0.01913 0.01847 1.81731 A46 2.28134 -0.00216 0.00000 -0.00535 -0.01037 2.27097 A47 2.18570 -0.00981 0.00000 -0.00025 0.00271 2.18841 A48 1.92896 -0.00318 0.00000 -0.00793 -0.00741 1.92155 A49 2.30604 0.00474 0.00000 0.01060 0.01034 2.31638 A50 2.04105 -0.00119 0.00000 -0.00194 -0.00223 2.03882 A51 1.87310 -0.00371 0.00000 0.00231 0.00204 1.87515 D1 -0.75233 0.01199 0.00000 0.00119 0.00135 -0.75098 D2 2.39629 0.01215 0.00000 0.00546 0.00555 2.40184 D3 3.12734 0.00025 0.00000 -0.01044 -0.01032 3.11701 D4 -0.00723 0.00041 0.00000 -0.00616 -0.00611 -0.01335 D5 1.15690 0.00300 0.00000 -0.01252 -0.01260 1.14431 D6 -1.97766 0.00317 0.00000 -0.00824 -0.00839 -1.98606 D7 0.66948 -0.00993 0.00000 0.00163 0.00137 0.67085 D8 2.15921 0.00348 0.00000 0.03311 0.03278 2.19199 D9 -2.24294 0.00491 0.00000 0.04142 0.04222 -2.20071 D10 3.11791 -0.00191 0.00000 0.00342 0.00321 3.12112 D11 -1.67555 0.01150 0.00000 0.03490 0.03462 -1.64093 D12 0.20549 0.01292 0.00000 0.04322 0.04406 0.24955 D13 -1.15599 -0.00666 0.00000 -0.00723 -0.00745 -1.16344 D14 0.33374 0.00675 0.00000 0.02425 0.02397 0.35770 D15 2.21478 0.00818 0.00000 0.03256 0.03341 2.24818 D16 1.11807 -0.00793 0.00000 -0.03677 -0.03571 1.08237 D17 -0.90659 -0.00342 0.00000 -0.00549 -0.00484 -0.91143 D18 -3.09316 -0.00702 0.00000 0.01643 0.01403 -3.07913 D19 3.14082 0.00422 0.00000 -0.02038 -0.01938 3.12144 D20 1.11616 0.00873 0.00000 0.01090 0.01148 1.12764 D21 -1.07042 0.00512 0.00000 0.03282 0.03035 -1.04006 D22 -1.03958 -0.00048 0.00000 -0.02529 -0.02409 -1.06367 D23 -3.06424 0.00403 0.00000 0.00599 0.00677 -3.05747 D24 1.03237 0.00043 0.00000 0.02791 0.02564 1.05801 D25 0.02179 -0.00045 0.00000 0.00063 0.00060 0.02239 D26 -3.12889 -0.00020 0.00000 0.00223 0.00218 -3.12671 D27 -3.12658 -0.00060 0.00000 -0.00354 -0.00353 -3.13011 D28 0.00593 -0.00036 0.00000 -0.00194 -0.00196 0.00397 D29 0.74075 -0.01142 0.00000 -0.00246 -0.00262 0.73813 D30 3.13579 -0.00119 0.00000 0.00467 0.00456 3.14035 D31 -1.16245 -0.00390 0.00000 0.00039 0.00044 -1.16201 D32 -2.39142 -0.01166 0.00000 -0.00419 -0.00430 -2.39573 D33 0.00362 -0.00144 0.00000 0.00294 0.00288 0.00649 D34 1.98856 -0.00414 0.00000 -0.00134 -0.00124 1.98732 D35 -0.73242 0.00921 0.00000 -0.00139 -0.00107 -0.73349 D36 2.20752 -0.00480 0.00000 -0.04074 -0.04168 2.16584 D37 -2.20428 -0.00461 0.00000 -0.03483 -0.03449 -2.23878 D38 3.10931 0.00196 0.00000 0.00151 0.00177 3.11109 D39 -0.23393 -0.01205 0.00000 -0.03784 -0.03884 -0.27277 D40 1.63745 -0.01186 0.00000 -0.03192 -0.03165 1.60580 D41 1.01101 0.00870 0.00000 0.02101 0.02121 1.03222 D42 -2.33223 -0.00532 0.00000 -0.01834 -0.01940 -2.35164 D43 -0.46085 -0.00512 0.00000 -0.01242 -0.01222 -0.47307 D44 1.08675 0.00613 0.00000 0.00068 0.00080 1.08756 D45 -0.93709 0.00064 0.00000 0.03332 0.03166 -0.90543 D46 -3.00314 0.00649 0.00000 -0.02082 -0.01870 -3.02184 D47 -0.90369 -0.00680 0.00000 -0.02075 -0.02058 -0.92427 D48 -2.92754 -0.01229 0.00000 0.01189 0.01028 -2.91725 D49 1.28960 -0.00644 0.00000 -0.04225 -0.04008 1.24952 D50 -3.05406 -0.00017 0.00000 -0.01143 -0.01148 -3.06555 D51 1.20528 -0.00566 0.00000 0.02121 0.01937 1.22465 D52 -0.86077 0.00019 0.00000 -0.03293 -0.03099 -0.89176 D53 0.04737 0.00052 0.00000 0.00030 0.00022 0.04759 D54 -1.84534 0.00055 0.00000 -0.00490 -0.00492 -1.85027 D55 2.74838 -0.00850 0.00000 -0.03161 -0.03046 2.71792 D56 -2.69571 0.00946 0.00000 0.03471 0.03344 -2.66227 D57 1.69476 0.00949 0.00000 0.02952 0.02829 1.72305 D58 0.00530 0.00043 0.00000 0.00281 0.00276 0.00805 D59 1.91572 0.00059 0.00000 0.00607 0.00598 1.92170 D60 0.02301 0.00062 0.00000 0.00087 0.00084 0.02384 D61 -1.66646 -0.00844 0.00000 -0.02584 -0.02470 -1.69116 D62 1.90319 0.00405 0.00000 0.00831 0.00817 1.91136 D63 -0.02613 0.00008 0.00000 0.00083 0.00082 -0.02531 D64 -2.61238 0.02618 0.00000 0.06222 0.06178 -2.55060 D65 -1.96019 -0.00276 0.00000 -0.00472 -0.00461 -1.96480 D66 -0.02600 0.00007 0.00000 0.00079 0.00078 -0.02522 D67 2.54140 -0.02519 0.00000 -0.05807 -0.05768 2.48372 D68 0.03456 -0.00014 0.00000 -0.00111 -0.00110 0.03345 D69 -2.01674 0.00327 0.00000 0.03277 0.03174 -1.98501 D70 -0.08439 0.00528 0.00000 0.01084 0.01102 -0.07338 D71 -2.93126 -0.00836 0.00000 -0.06024 -0.05889 -2.99015 D72 1.28843 -0.00061 0.00000 0.02491 0.02370 1.31214 D73 -3.06240 0.00141 0.00000 0.00298 0.00299 -3.05942 D74 0.37391 -0.01224 0.00000 -0.06810 -0.06692 0.30699 D75 0.11725 -0.00636 0.00000 -0.01449 -0.01461 0.10264 D76 3.12803 -0.00265 0.00000 -0.00735 -0.00737 3.12067 D77 -0.10085 -0.00034 0.00000 0.00286 0.00255 -0.09830 D78 2.01589 -0.00824 0.00000 -0.07713 -0.07821 1.93768 D79 -0.93034 -0.01760 0.00000 -0.15332 -0.15413 -1.08448 D80 -2.09947 0.00568 0.00000 0.07758 0.07812 -2.02135 D81 0.01727 -0.00222 0.00000 -0.00241 -0.00264 0.01462 D82 -2.92897 -0.01158 0.00000 -0.07860 -0.07857 -3.00753 D83 0.74329 0.01692 0.00000 0.14626 0.14763 0.89093 D84 2.86003 0.00902 0.00000 0.06627 0.06687 2.92690 D85 -0.08620 -0.00034 0.00000 -0.00992 -0.00905 -0.09525 D86 2.18152 -0.00752 0.00000 -0.05063 -0.04985 2.13167 D87 -1.09534 -0.00424 0.00000 -0.04419 -0.04358 -1.13892 D88 0.05603 -0.00148 0.00000 -0.00687 -0.00666 0.04938 D89 3.06236 0.00179 0.00000 -0.00043 -0.00039 3.06197 D90 3.01650 0.00811 0.00000 0.06283 0.06247 3.07897 D91 -0.26037 0.01139 0.00000 0.06927 0.06874 -0.19163 D92 -0.10865 0.00507 0.00000 0.01362 0.01351 -0.09513 D93 -3.13781 0.00179 0.00000 0.00708 0.00718 -3.13062 Item Value Threshold Converged? Maximum Force 0.070401 0.000015 NO RMS Force 0.012465 0.000010 NO Maximum Displacement 0.255679 0.000060 NO RMS Displacement 0.047904 0.000040 NO Predicted change in Energy=-4.126917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373270 -0.059624 0.587734 2 6 0 -0.612712 -0.967010 1.273156 3 6 0 0.741814 -1.160511 0.888706 4 6 0 1.253213 -0.414406 -0.138641 5 6 0 0.825063 1.068118 -0.082298 6 6 0 -0.640588 1.259383 0.284575 7 1 0 -2.430056 0.070051 0.874345 8 1 0 -1.021993 -1.558279 2.105992 9 1 0 1.350611 -1.900334 1.430086 10 1 0 2.305759 -0.566820 -0.433325 11 1 0 1.839280 1.531338 -0.084167 12 1 0 -0.666099 1.503918 -0.839301 13 1 0 0.383389 1.393015 -1.093128 14 1 0 -1.381678 1.968116 0.723288 15 6 0 -2.073269 -2.389529 -1.111254 16 6 0 -1.399455 -1.113012 -1.395396 17 6 0 -0.033870 -1.348331 -1.647428 18 6 0 0.110399 -2.848389 -1.526816 19 1 0 -1.852206 -0.126683 -1.206316 20 1 0 0.766395 -0.661790 -1.778175 21 8 0 -1.141952 -3.435584 -1.282271 22 8 0 1.046709 -3.607011 -1.713048 23 8 0 -3.229134 -2.720265 -0.910356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368065 0.000000 3 C 2.403355 1.421261 0.000000 4 C 2.748073 2.404207 1.368811 0.000000 5 C 2.559964 2.836582 2.432399 1.544139 0.000000 6 C 1.538996 2.436163 2.851647 2.562647 1.522928 7 H 1.102614 2.130091 3.402241 3.850624 3.536538 8 H 2.162052 1.100330 2.179683 3.394610 3.885639 9 H 3.393715 2.179532 1.100484 2.162954 3.372717 10 H 3.851632 3.404365 2.132173 1.103596 2.233541 11 H 3.647340 3.754508 3.065447 2.032822 1.114995 12 H 2.231857 3.251278 3.473818 2.802615 1.728160 13 H 2.832192 3.487296 3.252173 2.221353 1.149961 14 H 2.032284 3.083606 3.784823 3.655405 2.515685 15 C 2.967324 3.137228 3.665381 3.989056 4.627570 16 C 2.245689 2.785939 3.131200 3.017306 3.380834 17 C 2.907010 3.001712 2.658747 2.192085 3.004434 18 C 3.801290 3.449974 3.013696 3.026108 4.235140 19 H 1.858088 2.896598 3.490968 3.296413 3.139862 20 H 3.246275 3.362398 2.713224 1.728081 2.423226 21 O 3.866204 3.592237 3.665743 4.021469 5.058894 22 O 4.871740 4.317488 3.584334 3.565687 4.956340 23 O 3.573166 3.832401 4.630106 5.099408 5.610173 6 7 8 9 10 6 C 0.000000 7 H 2.228124 0.000000 8 H 3.376721 2.480132 0.000000 9 H 3.906518 4.299385 2.490603 0.000000 10 H 3.539966 4.954145 4.301750 2.482513 0.000000 11 H 2.521839 4.613170 4.746516 3.782610 2.177564 12 H 1.150455 2.846770 4.263621 4.561378 3.644820 13 H 1.721758 3.679220 4.573795 4.260079 2.823438 14 H 1.115342 2.173606 3.804827 4.788515 4.621780 15 C 4.161187 3.181106 3.485230 4.291932 4.791425 16 C 3.004404 2.759258 3.549713 4.020708 3.866849 17 C 3.301653 3.756708 3.886981 3.419443 2.749304 18 C 4.551803 4.553766 4.017958 3.343682 3.349759 19 H 2.368957 2.168356 3.702716 4.511596 4.252048 20 H 3.150467 4.217672 4.369071 3.488301 2.046285 21 O 4.974845 4.312735 3.875434 3.990833 4.564781 22 O 5.524423 5.683598 4.802280 3.589484 3.530674 23 O 4.895511 3.407279 3.914082 5.208073 5.958182 11 12 13 14 15 11 H 0.000000 12 H 2.616849 0.000000 13 H 1.776725 1.085427 0.000000 14 H 3.349228 1.780230 2.597224 0.000000 15 C 5.633485 4.148858 4.510337 4.778380 0.000000 16 C 4.381931 2.774055 3.090319 3.739317 1.471142 17 C 3.774251 3.031189 2.827778 4.293682 2.351749 18 C 4.924660 4.474171 4.272250 5.521593 2.269725 19 H 4.199443 2.049491 2.705583 2.886686 2.275605 20 H 2.971625 2.761126 2.199592 4.217576 3.390216 21 O 5.915531 4.982102 5.067327 5.768857 1.410968 22 O 5.448307 5.460654 5.081786 6.550942 3.402747 23 O 6.666899 4.941450 5.477481 5.297434 1.218921 16 17 18 19 20 16 C 0.000000 17 C 1.408445 0.000000 18 C 2.304010 1.511799 0.000000 19 H 1.101626 2.234580 3.370789 0.000000 20 H 2.245224 1.062478 2.296678 2.733209 0.000000 21 O 2.339539 2.391194 1.404628 3.385122 3.403181 22 O 3.507798 2.504714 1.219371 4.557758 2.959247 23 O 2.483194 3.554601 3.398370 2.951303 4.577629 21 22 23 21 O 0.000000 22 O 2.237229 0.000000 23 O 2.237483 4.439985 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 -1.249206 -1.374360 0.374777 2 6 0 -0.975961 -0.563668 1.442353 3 6 0 -1.084380 0.844507 1.283388 4 6 0 -1.484594 1.347123 0.074732 5 6 0 -2.651572 0.555334 -0.554234 6 6 0 -2.499258 -0.953853 -0.418350 7 1 0 -1.140982 -2.464918 0.496146 8 1 0 -0.664906 -0.969550 2.416637 9 1 0 -0.851140 1.498323 2.137315 10 1 0 -1.568670 2.441058 -0.044260 11 1 0 -3.370444 1.397945 -0.682467 12 1 0 -2.259179 -0.812685 -1.534584 13 1 0 -2.394232 0.259587 -1.635307 14 1 0 -3.050388 -1.923099 -0.389950 15 6 0 1.652582 -1.103237 -0.183018 16 6 0 0.450269 -0.731510 -0.944937 17 6 0 0.322251 0.670945 -0.966101 18 6 0 1.524092 1.162830 -0.192046 19 1 0 -0.332964 -1.447781 -1.240030 20 1 0 -0.471130 1.280660 -1.323387 21 8 0 2.329374 0.077257 0.190099 22 8 0 1.957191 2.278352 0.042267 23 8 0 2.223273 -2.153634 0.055197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885838 0.7745015 0.5916538 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 463.5531583771 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=899243. SCF Done: E(RAM1) = 0.145571039080 A.U. after 14 cycles Convg = 0.9264D-08 -V/T = 1.0031 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.72D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.61D-02 Max=3.44D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.05D-03 Max=1.06D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.85D-03 Max=2.43D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.95D-04 Max=3.81D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.42D-05 Max=1.02D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.76D-05 Max=2.24D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.74D-06 Max=3.02D-05 LinEq1: Iter= 8 NonCon= 42 RMS=4.94D-07 Max=8.70D-06 LinEq1: Iter= 9 NonCon= 6 RMS=1.03D-07 Max=1.32D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.43D-08 Max=2.11D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.39D-09 Max=3.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.54 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 0.025575926 0.042031399 0.056809758 2 6 0.004250833 -0.008675234 0.006652222 3 6 -0.002803095 -0.007993196 0.012322132 4 6 0.018867280 0.048346935 0.067806645 5 6 0.012404045 -0.040199454 -0.042275829 6 6 -0.037920147 -0.034864942 -0.022721372 7 1 -0.003675597 -0.003230273 -0.008121329 8 1 -0.002474362 -0.006817324 -0.005428380 9 1 -0.002477498 -0.006864172 -0.005616811 10 1 -0.001581157 -0.003130258 -0.008305934 11 1 -0.013165311 0.021046551 0.032533268 12 1 -0.079789614 0.011679359 0.005756916 13 1 0.074009301 -0.005520598 -0.033315789 14 1 0.031458763 0.015657215 0.019447454 15 6 -0.004540518 -0.005796244 -0.019520051 16 6 0.044351053 0.013061457 0.003133973 17 6 -0.071927010 -0.038271134 0.007743697 18 6 0.005879438 0.009641815 -0.019467089 19 1 -0.010897681 -0.007026176 -0.028995865 20 1 0.011023357 0.008313253 -0.036206979 21 8 0.003493427 0.001994039 0.007823125 22 8 0.001124274 -0.002044178 0.004181496 23 8 -0.001185705 -0.001338839 0.005764741 ------------------------------------------------------------------- Cartesian Forces: Max 0.079789614 RMS 0.026714077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060363441 RMS 0.010310361 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. ITU= 0 0 0 0 Eigenvalues --- -0.01739 0.00161 0.00390 0.00554 0.00758 Eigenvalues --- 0.00996 0.01080 0.01182 0.01287 0.01522 Eigenvalues --- 0.01673 0.01690 0.02123 0.02282 0.02430 Eigenvalues --- 0.02475 0.02756 0.02783 0.03432 0.03529 Eigenvalues --- 0.04102 0.04284 0.04382 0.04525 0.05056 Eigenvalues --- 0.05141 0.05869 0.06392 0.06526 0.07746 Eigenvalues --- 0.08264 0.09840 0.10301 0.11346 0.11409 Eigenvalues --- 0.12033 0.14099 0.15002 0.16667 0.19283 Eigenvalues --- 0.19686 0.25149 0.27326 0.30133 0.31715 Eigenvalues --- 0.32374 0.33847 0.34056 0.34764 0.35379 Eigenvalues --- 0.36004 0.36160 0.36851 0.38145 0.38936 Eigenvalues --- 0.41101 0.41529 0.48304 0.58580 0.62637 Eigenvalues --- 0.68004 1.18195 1.19204 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D83 A44 1 0.45154 0.41592 0.27524 -0.26028 -0.22472 A38 D82 D90 D80 D91 1 -0.18417 0.15522 -0.13634 -0.13209 -0.12700 RFO step: Lambda0=1.667312750D-02 Lambda=-1.01839259D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04110467 RMS(Int)= 0.00140360 Iteration 2 RMS(Cart)= 0.00117267 RMS(Int)= 0.00065641 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00065641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58527 0.00943 0.00000 0.01860 0.01838 2.60365 R2 2.90828 -0.01790 0.00000 -0.02562 -0.02551 2.88277 R3 2.08364 0.00103 0.00000 0.00128 0.00128 2.08492 R4 4.24374 0.03474 0.00000 -0.06090 -0.06082 4.18292 R5 2.68579 -0.00623 0.00000 -0.01900 -0.01944 2.66635 R6 2.07932 0.00047 0.00000 -0.00021 -0.00021 2.07911 R7 2.58668 0.01151 0.00000 0.01959 0.01939 2.60606 R8 2.07961 0.00048 0.00000 -0.00027 -0.00027 2.07934 R9 2.91800 -0.01858 0.00000 -0.02788 -0.02773 2.89027 R10 2.08549 0.00114 0.00000 0.00095 0.00095 2.08644 R11 4.14244 0.04676 0.00000 -0.05822 -0.05824 4.08420 R12 2.87792 0.01140 0.00000 0.00377 0.00337 2.88129 R13 2.10703 -0.00329 0.00000 -0.00366 -0.00366 2.10338 R14 2.17311 0.01048 0.00000 0.00354 0.00367 2.17678 R15 2.17404 0.01042 0.00000 0.00344 0.00353 2.17757 R16 2.10769 -0.00330 0.00000 -0.00388 -0.00388 2.10381 R17 2.05116 0.06036 0.00000 0.15185 0.15259 2.20375 R18 2.78005 0.00668 0.00000 0.00549 0.00548 2.78553 R19 2.66634 -0.00104 0.00000 0.00101 0.00061 2.66695 R20 2.30343 0.00244 0.00000 0.00104 0.00104 2.30447 R21 2.66158 -0.02558 0.00000 -0.00467 -0.00418 2.65739 R22 2.08177 -0.00679 0.00000 -0.00656 -0.00656 2.07521 R23 2.85689 -0.00895 0.00000 -0.01522 -0.01498 2.84190 R24 2.00779 0.01813 0.00000 0.01950 0.01950 2.02729 R25 2.65436 -0.00339 0.00000 0.00077 0.00054 2.65490 R26 2.30428 0.00150 0.00000 0.00106 0.00106 2.30534 A1 1.98502 0.01243 0.00000 0.01305 0.01332 1.99833 A2 2.07214 -0.00465 0.00000 -0.01683 -0.01714 2.05499 A3 1.70904 -0.00274 0.00000 0.01906 0.01938 1.72842 A4 1.98963 0.00048 0.00000 0.00558 0.00571 1.99535 A5 1.80659 -0.00955 0.00000 -0.02472 -0.02523 1.78137 A6 1.84787 0.00070 0.00000 0.00260 0.00283 1.85069 A7 2.07671 -0.00176 0.00000 -0.00878 -0.00873 2.06799 A8 2.12803 0.00110 0.00000 -0.00365 -0.00369 2.12434 A9 2.07839 0.00066 0.00000 0.01240 0.01236 2.09075 A10 2.07702 -0.00321 0.00000 -0.00968 -0.00960 2.06741 A11 2.07795 0.00136 0.00000 0.01294 0.01289 2.09084 A12 2.12819 0.00185 0.00000 -0.00322 -0.00326 2.12493 A13 1.97398 0.01205 0.00000 0.01204 0.01233 1.98631 A14 2.07311 -0.00399 0.00000 -0.01713 -0.01735 2.05577 A15 1.63584 -0.00157 0.00000 0.02976 0.02998 1.66582 A16 1.98973 -0.00018 0.00000 0.00385 0.00387 1.99360 A17 1.84560 -0.00829 0.00000 -0.01782 -0.01846 1.82714 A18 1.89374 -0.00056 0.00000 -0.00932 -0.00905 1.88469 A19 1.97819 -0.00029 0.00000 -0.00345 -0.00362 1.97457 A20 1.71792 0.02049 0.00000 0.05420 0.05331 1.77123 A21 1.92376 -0.00381 0.00000 -0.00695 -0.00714 1.91661 A22 2.53858 -0.02404 0.00000 -0.06455 -0.06450 2.47409 A23 1.37621 0.01241 0.00000 0.03601 0.03618 1.41239 A24 1.80340 -0.00568 0.00000 -0.01137 -0.00980 1.79360 A25 1.98012 -0.00130 0.00000 -0.00580 -0.00589 1.97423 A26 1.94341 -0.00414 0.00000 -0.00802 -0.00809 1.93532 A27 1.72217 0.02043 0.00000 0.05309 0.05229 1.77446 A28 1.38238 0.01239 0.00000 0.03402 0.03406 1.41645 A29 2.52184 -0.02343 0.00000 -0.06157 -0.06150 2.46034 A30 1.80746 -0.00517 0.00000 -0.01013 -0.00879 1.79867 A31 1.75716 -0.01224 0.00000 -0.03321 -0.03332 1.72384 A32 1.76672 -0.01257 0.00000 -0.03677 -0.03687 1.72985 A33 1.89396 -0.00143 0.00000 0.00005 0.00010 1.89406 A34 2.34844 0.00294 0.00000 0.00364 0.00361 2.35204 A35 2.03167 -0.00104 0.00000 -0.00255 -0.00258 2.02908 A36 1.81501 -0.00500 0.00000 -0.05191 -0.05228 1.76273 A37 1.79783 0.00421 0.00000 0.01528 0.01501 1.81284 A38 0.96823 0.01135 0.00000 0.10389 0.10343 1.07167 A39 1.91099 -0.00337 0.00000 -0.00950 -0.00934 1.90165 A40 2.15976 -0.00154 0.00000 0.00501 0.00578 2.16554 A41 2.18803 0.00731 0.00000 0.02190 0.01786 2.20588 A42 1.95512 -0.00616 0.00000 -0.01595 -0.01600 1.93913 A43 1.88788 -0.00788 0.00000 -0.05367 -0.05399 1.83388 A44 0.88558 0.01479 0.00000 0.12152 0.12206 1.00764 A45 1.81731 0.01029 0.00000 0.01421 0.01359 1.83090 A46 2.27097 -0.00205 0.00000 -0.00172 -0.00499 2.26598 A47 2.18841 -0.00726 0.00000 -0.00326 -0.00267 2.18574 A48 1.92155 -0.00284 0.00000 -0.00567 -0.00524 1.91630 A49 2.31638 0.00398 0.00000 0.00881 0.00858 2.32496 A50 2.03882 -0.00080 0.00000 -0.00230 -0.00254 2.03628 A51 1.87515 -0.00205 0.00000 0.00318 0.00294 1.87809 D1 -0.75098 0.01158 0.00000 -0.00157 -0.00137 -0.75236 D2 2.40184 0.01171 0.00000 0.00281 0.00291 2.40475 D3 3.11701 0.00030 0.00000 -0.00683 -0.00671 3.11031 D4 -0.01335 0.00043 0.00000 -0.00244 -0.00242 -0.01577 D5 1.14431 0.00304 0.00000 -0.01597 -0.01593 1.12837 D6 -1.98606 0.00317 0.00000 -0.01158 -0.01165 -1.99770 D7 0.67085 -0.00971 0.00000 0.00599 0.00577 0.67662 D8 2.19199 0.00236 0.00000 0.03968 0.03939 2.23138 D9 -2.20071 0.00485 0.00000 0.05062 0.05146 -2.14926 D10 3.12112 -0.00148 0.00000 0.00119 0.00100 3.12212 D11 -1.64093 0.01058 0.00000 0.03488 0.03462 -1.60631 D12 0.24955 0.01307 0.00000 0.04582 0.04669 0.29624 D13 -1.16344 -0.00615 0.00000 -0.00792 -0.00807 -1.17150 D14 0.35770 0.00591 0.00000 0.02577 0.02555 0.38326 D15 2.24818 0.00841 0.00000 0.03672 0.03762 2.28581 D16 1.08237 -0.00641 0.00000 -0.02584 -0.02526 1.05711 D17 -0.91143 -0.00248 0.00000 -0.00224 -0.00163 -0.91306 D18 -3.07913 -0.00649 0.00000 0.00073 -0.00077 -3.07990 D19 3.12144 0.00325 0.00000 -0.01233 -0.01183 3.10961 D20 1.12764 0.00718 0.00000 0.01128 0.01180 1.13944 D21 -1.04006 0.00317 0.00000 0.01424 0.01266 -1.02740 D22 -1.06367 -0.00038 0.00000 -0.01646 -0.01584 -1.07952 D23 -3.05747 0.00355 0.00000 0.00714 0.00779 -3.04968 D24 1.05801 -0.00046 0.00000 0.01010 0.00865 1.06666 D25 0.02239 -0.00034 0.00000 -0.00307 -0.00307 0.01932 D26 -3.12671 -0.00008 0.00000 0.00203 0.00197 -3.12474 D27 -3.13011 -0.00047 0.00000 -0.00742 -0.00737 -3.13748 D28 0.00397 -0.00020 0.00000 -0.00232 -0.00233 0.00164 D29 0.73813 -0.01108 0.00000 0.00477 0.00461 0.74274 D30 3.14035 -0.00086 0.00000 0.00552 0.00539 -3.13745 D31 -1.16201 -0.00374 0.00000 0.00786 0.00777 -1.15424 D32 -2.39573 -0.01135 0.00000 -0.00055 -0.00061 -2.39633 D33 0.00649 -0.00112 0.00000 0.00020 0.00018 0.00667 D34 1.98732 -0.00401 0.00000 0.00254 0.00255 1.98987 D35 -0.73349 0.00935 0.00000 -0.00516 -0.00486 -0.73835 D36 2.16584 -0.00476 0.00000 -0.05134 -0.05241 2.11344 D37 -2.23878 -0.00316 0.00000 -0.04224 -0.04197 -2.28074 D38 3.11109 0.00163 0.00000 0.00357 0.00387 3.11495 D39 -0.27277 -0.01248 0.00000 -0.04261 -0.04368 -0.31645 D40 1.60580 -0.01088 0.00000 -0.03351 -0.03324 1.57256 D41 1.03222 0.00795 0.00000 0.02476 0.02497 1.05719 D42 -2.35164 -0.00616 0.00000 -0.02142 -0.02258 -2.37421 D43 -0.47307 -0.00456 0.00000 -0.01231 -0.01213 -0.48520 D44 1.08756 0.00502 0.00000 -0.00531 -0.00517 1.08239 D45 -0.90543 0.00060 0.00000 0.01789 0.01699 -0.88844 D46 -3.02184 0.00571 0.00000 -0.00485 -0.00373 -3.02557 D47 -0.92427 -0.00550 0.00000 -0.02459 -0.02438 -0.94865 D48 -2.91725 -0.00992 0.00000 -0.00140 -0.00222 -2.91948 D49 1.24952 -0.00481 0.00000 -0.02414 -0.02295 1.22657 D50 -3.06555 -0.00019 0.00000 -0.01374 -0.01374 -3.07929 D51 1.22465 -0.00461 0.00000 0.00946 0.00842 1.23307 D52 -0.89176 0.00050 0.00000 -0.01328 -0.01231 -0.90406 D53 0.04759 0.00018 0.00000 -0.00135 -0.00141 0.04618 D54 -1.85027 -0.00024 0.00000 -0.00630 -0.00629 -1.85655 D55 2.71792 -0.00830 0.00000 -0.03542 -0.03405 2.68387 D56 -2.66227 0.00900 0.00000 0.03785 0.03632 -2.62596 D57 1.72305 0.00858 0.00000 0.03291 0.03144 1.75449 D58 0.00805 0.00052 0.00000 0.00378 0.00368 0.01174 D59 1.92170 0.00089 0.00000 0.00537 0.00524 1.92695 D60 0.02384 0.00047 0.00000 0.00043 0.00037 0.02421 D61 -1.69116 -0.00759 0.00000 -0.02870 -0.02739 -1.71855 D62 1.91136 0.00405 0.00000 0.00968 0.00951 1.92087 D63 -0.02531 0.00013 0.00000 0.00140 0.00137 -0.02394 D64 -2.55060 0.02317 0.00000 0.06293 0.06233 -2.48827 D65 -1.96480 -0.00298 0.00000 -0.00459 -0.00446 -1.96927 D66 -0.02522 0.00012 0.00000 0.00135 0.00133 -0.02389 D67 2.48372 -0.02218 0.00000 -0.05702 -0.05654 2.42718 D68 0.03345 -0.00019 0.00000 -0.00183 -0.00180 0.03165 D69 -1.98501 0.00348 0.00000 0.02573 0.02519 -1.95982 D70 -0.07338 0.00459 0.00000 0.01520 0.01528 -0.05810 D71 -2.99015 -0.00729 0.00000 -0.06642 -0.06556 -3.05571 D72 1.31214 -0.00029 0.00000 0.01629 0.01562 1.32776 D73 -3.05942 0.00083 0.00000 0.00577 0.00571 -3.05371 D74 0.30699 -0.01105 0.00000 -0.07586 -0.07513 0.23186 D75 0.10264 -0.00555 0.00000 -0.02004 -0.02011 0.08254 D76 3.12067 -0.00215 0.00000 -0.01196 -0.01196 3.10871 D77 -0.09830 -0.00045 0.00000 0.00421 0.00395 -0.09435 D78 1.93768 -0.00680 0.00000 -0.05876 -0.05932 1.87835 D79 -1.08448 -0.01539 0.00000 -0.14321 -0.14364 -1.22812 D80 -2.02135 0.00451 0.00000 0.05915 0.05931 -1.96204 D81 0.01462 -0.00184 0.00000 -0.00382 -0.00396 0.01067 D82 -3.00753 -0.01043 0.00000 -0.08827 -0.08827 -3.09581 D83 0.89093 0.01518 0.00000 0.13962 0.14046 1.03139 D84 2.92690 0.00883 0.00000 0.07665 0.07719 3.00409 D85 -0.09525 0.00024 0.00000 -0.00780 -0.00713 -0.10238 D86 2.13167 -0.00699 0.00000 -0.04535 -0.04502 2.08665 D87 -1.13892 -0.00376 0.00000 -0.03741 -0.03719 -1.17612 D88 0.04938 -0.00148 0.00000 -0.00892 -0.00876 0.04062 D89 3.06197 0.00175 0.00000 -0.00099 -0.00093 3.06103 D90 3.07897 0.00696 0.00000 0.07032 0.07023 -3.13399 D91 -0.19163 0.01019 0.00000 0.07826 0.07805 -0.11358 D92 -0.09513 0.00450 0.00000 0.01830 0.01820 -0.07693 D93 -3.13062 0.00142 0.00000 0.01079 0.01085 -3.11977 Item Value Threshold Converged? Maximum Force 0.060363 0.000015 NO RMS Force 0.010310 0.000010 NO Maximum Displacement 0.228206 0.000060 NO RMS Displacement 0.041196 0.000040 NO Predicted change in Energy=-3.405749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373558 -0.079684 0.579840 2 6 0 -0.620478 -0.998830 1.277225 3 6 0 0.723989 -1.194814 0.896646 4 6 0 1.229713 -0.440553 -0.141221 5 6 0 0.815139 1.030901 -0.094210 6 6 0 -0.651056 1.228696 0.274428 7 1 0 -2.431577 0.041962 0.868027 8 1 0 -1.045436 -1.585978 2.104963 9 1 0 1.340466 -1.934984 1.428483 10 1 0 2.281805 -0.605712 -0.432515 11 1 0 1.804582 1.538502 -0.046818 12 1 0 -0.715034 1.480974 -0.848118 13 1 0 0.411373 1.355855 -1.122928 14 1 0 -1.332615 1.976142 0.739417 15 6 0 -2.048624 -2.348424 -1.067670 16 6 0 -1.388905 -1.072446 -1.398490 17 6 0 -0.029626 -1.316293 -1.663790 18 6 0 0.135708 -2.802164 -1.501065 19 1 0 -1.867258 -0.088845 -1.300236 20 1 0 0.758862 -0.627901 -1.898937 21 8 0 -1.105874 -3.389538 -1.205681 22 8 0 1.072899 -3.562702 -1.678529 23 8 0 -3.198143 -2.687803 -0.842856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377790 0.000000 3 C 2.396578 1.410971 0.000000 4 C 2.725284 2.397262 1.379070 0.000000 5 C 2.545218 2.839302 2.438014 1.529463 0.000000 6 C 1.525498 2.443033 2.855049 2.548813 1.524711 7 H 1.103292 2.128561 3.389400 3.828374 3.527756 8 H 2.168545 1.100220 2.178050 3.396121 3.891806 9 H 3.395329 2.178202 1.100339 2.170152 3.375061 10 H 3.829262 3.391312 2.130845 1.104096 2.223525 11 H 3.621022 3.751274 3.086879 2.063018 1.113060 12 H 2.215485 3.267331 3.503545 2.823828 1.764192 13 H 2.854150 3.517100 3.268382 2.204656 1.151904 14 H 2.062416 3.105936 3.782764 3.630628 2.490233 15 C 2.883953 3.059336 3.588417 3.904584 4.535262 16 C 2.213505 2.784843 3.122010 2.972739 3.314065 17 C 2.892962 3.016530 2.671802 2.161266 2.947292 18 C 3.744322 3.397458 2.945957 2.936534 4.139234 19 H 1.943839 3.004303 3.572677 3.325394 3.146996 20 H 3.315432 3.482552 2.852698 1.829307 2.451904 21 O 3.770262 3.480792 3.547533 3.909547 4.946306 22 O 4.818381 4.263501 3.515701 3.483636 4.865973 23 O 3.486468 3.740552 4.542907 5.014811 5.522288 6 7 8 9 10 6 C 0.000000 7 H 2.220575 0.000000 8 H 3.380649 2.470140 0.000000 9 H 3.912400 4.295432 2.504388 0.000000 10 H 3.530793 4.932227 4.297702 2.473134 0.000000 11 H 2.495864 4.584934 4.745012 3.802239 2.230282 12 H 1.152323 2.821778 4.270369 4.590943 3.675327 13 H 1.759980 3.711143 4.603907 4.266442 2.796951 14 H 1.113289 2.228298 3.825688 4.787179 4.593847 15 C 4.068196 3.099600 3.413695 4.229378 4.710954 16 C 2.939104 2.732429 3.557509 4.023085 3.824273 17 C 3.258809 3.744906 3.912557 3.438325 2.713610 18 C 4.474283 4.504731 3.984676 3.284158 3.251451 19 H 2.386343 2.244311 3.809486 4.598220 4.270225 20 H 3.187215 4.275945 4.494954 3.621940 2.114295 21 O 4.870900 4.222907 3.770523 3.878031 4.452397 22 O 5.453765 5.635592 4.765458 3.517751 3.428963 23 O 4.803638 3.311550 3.812848 5.130759 5.876505 11 12 13 14 15 11 H 0.000000 12 H 2.644590 0.000000 13 H 1.769860 1.166176 0.000000 14 H 3.263694 1.773941 2.625753 0.000000 15 C 5.567542 4.060906 4.447058 4.741319 0.000000 16 C 4.340786 2.697585 3.035388 3.723937 1.474040 17 C 3.758826 2.993293 2.761772 4.279405 2.344570 18 C 4.872510 4.415356 4.184268 5.477950 2.272667 19 H 4.207342 1.999091 2.703841 2.951305 2.278745 20 H 3.035980 2.779198 2.158292 4.256316 3.396054 21 O 5.839460 4.899234 4.982734 5.711859 1.411290 22 O 5.405563 5.415252 4.993847 6.504748 3.404633 23 O 6.597165 4.852274 5.427542 5.266514 1.219472 16 17 18 19 20 16 C 0.000000 17 C 1.406231 0.000000 18 C 2.308006 1.503871 0.000000 19 H 1.098155 2.239574 3.378506 0.000000 20 H 2.249660 1.072796 2.296528 2.746913 0.000000 21 O 2.342263 2.380445 1.404915 3.388690 3.403598 22 O 3.512873 2.502425 1.219934 4.566761 2.959772 23 O 2.488262 3.548869 3.400129 2.955509 4.584363 21 22 23 21 O 0.000000 22 O 2.236208 0.000000 23 O 2.236439 4.439099 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 -1.218656 -1.364062 0.369147 2 6 0 -0.921446 -0.569215 1.454591 3 6 0 -1.018742 0.830966 1.310141 4 6 0 -1.429350 1.339271 0.095702 5 6 0 -2.598677 0.576735 -0.529175 6 6 0 -2.460795 -0.936767 -0.406516 7 1 0 -1.109399 -2.455625 0.486653 8 1 0 -0.599822 -0.998620 2.415139 9 1 0 -0.771006 1.486676 2.158325 10 1 0 -1.497755 2.436505 -0.006404 11 1 0 -3.363406 1.380255 -0.621091 12 1 0 -2.226618 -0.827979 -1.529537 13 1 0 -2.359119 0.326476 -1.627750 14 1 0 -3.079936 -1.861171 -0.367113 15 6 0 1.598202 -1.109307 -0.194410 16 6 0 0.413411 -0.728338 -0.984299 17 6 0 0.308608 0.673854 -1.003294 18 6 0 1.486307 1.160581 -0.204701 19 1 0 -0.331984 -1.442480 -1.358908 20 1 0 -0.442118 1.300909 -1.443865 21 8 0 2.265707 0.067104 0.208373 22 8 0 1.926884 2.271195 0.041607 23 8 0 2.160907 -2.161706 0.056450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807854 0.8034523 0.6116488 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 465.6435975841 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=899243. SCF Done: E(RAM1) = 0.111364834199 A.U. after 15 cycles Convg = 0.2975D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.70D-01 Max=4.18D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.60D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.14D-03 Max=1.10D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.28D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.24D-04 Max=4.73D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.20D-05 Max=8.44D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.77D-05 Max=2.14D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.04D-06 Max=5.03D-05 LinEq1: Iter= 8 NonCon= 50 RMS=7.87D-07 Max=1.69D-05 LinEq1: Iter= 9 NonCon= 10 RMS=1.59D-07 Max=1.56D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.68D-08 Max=3.29D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=4.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.09 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 0.019745838 0.031878569 0.052920402 2 6 0.002115976 -0.005652470 0.005265232 3 6 -0.000716747 -0.005036717 0.008957380 4 6 0.017628257 0.035578042 0.061161770 5 6 0.004775459 -0.030047902 -0.042357523 6 6 -0.029039506 -0.027183748 -0.027093728 7 1 -0.003525329 -0.002668824 -0.008792036 8 1 -0.002297133 -0.006164845 -0.005152151 9 1 -0.002365228 -0.006238456 -0.005336862 10 1 -0.002087403 -0.002782649 -0.008957887 11 1 -0.012349233 0.016483772 0.030215081 12 1 -0.068807623 0.010417063 0.008276816 13 1 0.065175585 -0.005718904 -0.026110474 14 1 0.028618012 0.011461930 0.018261721 15 6 -0.004620974 -0.005607865 -0.018275050 16 6 0.032366783 0.013235666 0.007836141 17 6 -0.046220431 -0.022544781 0.010857901 18 6 0.004251634 0.005517351 -0.018486374 19 1 -0.010144447 -0.007312390 -0.026782892 20 1 0.004431474 0.002481110 -0.032793056 21 8 0.002493248 0.001629957 0.007042581 22 8 0.000999151 -0.001256639 0.003990368 23 8 -0.000427360 -0.000467269 0.005352639 ------------------------------------------------------------------- Cartesian Forces: Max 0.068807623 RMS 0.022348348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052132590 RMS 0.008557779 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. ITU= 0 0 0 0 0 Eigenvalues --- -0.03562 0.00166 0.00426 0.00555 0.00783 Eigenvalues --- 0.01081 0.01180 0.01230 0.01364 0.01630 Eigenvalues --- 0.01676 0.01903 0.02189 0.02518 0.02574 Eigenvalues --- 0.02664 0.02837 0.02908 0.03459 0.03615 Eigenvalues --- 0.03843 0.04281 0.04425 0.04581 0.05081 Eigenvalues --- 0.05154 0.05620 0.06478 0.06639 0.07701 Eigenvalues --- 0.07957 0.09193 0.10251 0.11213 0.11321 Eigenvalues --- 0.12035 0.14320 0.14982 0.16697 0.19682 Eigenvalues --- 0.19937 0.25500 0.28729 0.29999 0.32629 Eigenvalues --- 0.33099 0.34301 0.34415 0.35006 0.35328 Eigenvalues --- 0.36125 0.36410 0.37284 0.38461 0.39366 Eigenvalues --- 0.40183 0.41312 0.48929 0.56294 0.62220 Eigenvalues --- 0.67069 1.17929 1.18882 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D83 A44 1 0.51430 0.47622 0.22081 -0.20820 -0.17996 D82 A38 D29 D90 D84 1 0.15176 -0.14436 -0.13355 -0.12844 -0.12521 RFO step: Lambda0=1.386181874D-02 Lambda=-8.51334744D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.03502882 RMS(Int)= 0.00120427 Iteration 2 RMS(Cart)= 0.00097643 RMS(Int)= 0.00056438 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00056438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60365 0.00654 0.00000 0.02128 0.02104 2.62468 R2 2.88277 -0.01256 0.00000 -0.02003 -0.01992 2.86285 R3 2.08492 0.00079 0.00000 0.00127 0.00127 2.08619 R4 4.18292 0.02796 0.00000 -0.06577 -0.06568 4.11724 R5 2.66635 -0.00368 0.00000 -0.02226 -0.02271 2.64364 R6 2.07911 0.00030 0.00000 -0.00012 -0.00012 2.07899 R7 2.60606 0.00781 0.00000 0.02232 0.02213 2.62820 R8 2.07934 0.00029 0.00000 -0.00033 -0.00033 2.07901 R9 2.89027 -0.01321 0.00000 -0.02185 -0.02173 2.86854 R10 2.08644 0.00079 0.00000 0.00090 0.00090 2.08734 R11 4.08420 0.03638 0.00000 -0.06314 -0.06313 4.02107 R12 2.88129 0.00733 0.00000 0.00054 0.00012 2.88141 R13 2.10338 -0.00217 0.00000 -0.00266 -0.00266 2.10072 R14 2.17678 0.00662 0.00000 -0.00047 -0.00036 2.17642 R15 2.17757 0.00651 0.00000 -0.00070 -0.00064 2.17693 R16 2.10381 -0.00220 0.00000 -0.00285 -0.00285 2.10096 R17 2.20375 0.05213 0.00000 0.17450 0.17521 2.37896 R18 2.78553 0.00489 0.00000 0.00362 0.00364 2.78917 R19 2.66695 -0.00031 0.00000 0.00058 0.00028 2.66723 R20 2.30447 0.00152 0.00000 0.00105 0.00105 2.30552 R21 2.65739 -0.01611 0.00000 0.00663 0.00710 2.66449 R22 2.07521 -0.00453 0.00000 -0.00479 -0.00479 2.07042 R23 2.84190 -0.00584 0.00000 -0.01232 -0.01215 2.82975 R24 2.02729 0.01204 0.00000 0.01476 0.01476 2.04205 R25 2.65490 -0.00161 0.00000 0.00113 0.00093 2.65583 R26 2.30534 0.00097 0.00000 0.00094 0.00094 2.30628 A1 1.99833 0.01006 0.00000 0.01310 0.01337 2.01171 A2 2.05499 -0.00347 0.00000 -0.01538 -0.01569 2.03931 A3 1.72842 -0.00228 0.00000 0.01368 0.01394 1.74236 A4 1.99535 0.00090 0.00000 0.00603 0.00614 2.00149 A5 1.78137 -0.00852 0.00000 -0.02301 -0.02346 1.75791 A6 1.85069 0.00030 0.00000 0.00385 0.00409 1.85478 A7 2.06799 -0.00105 0.00000 -0.00618 -0.00615 2.06183 A8 2.12434 0.00064 0.00000 -0.00591 -0.00593 2.11841 A9 2.09075 0.00041 0.00000 0.01203 0.01201 2.10276 A10 2.06741 -0.00219 0.00000 -0.00830 -0.00823 2.05919 A11 2.09084 0.00096 0.00000 0.01315 0.01310 2.10394 A12 2.12493 0.00123 0.00000 -0.00483 -0.00488 2.12005 A13 1.98631 0.01002 0.00000 0.01234 0.01264 1.99895 A14 2.05577 -0.00297 0.00000 -0.01461 -0.01484 2.04092 A15 1.66582 -0.00143 0.00000 0.02407 0.02428 1.69011 A16 1.99360 0.00033 0.00000 0.00326 0.00326 1.99686 A17 1.82714 -0.00767 0.00000 -0.01811 -0.01865 1.80848 A18 1.88469 -0.00077 0.00000 -0.00661 -0.00637 1.87832 A19 1.97457 0.00007 0.00000 -0.00231 -0.00247 1.97210 A20 1.77123 0.01656 0.00000 0.05287 0.05170 1.82294 A21 1.91661 -0.00291 0.00000 -0.00824 -0.00856 1.90805 A22 2.47409 -0.02082 0.00000 -0.06892 -0.06890 2.40519 A23 1.41239 0.01096 0.00000 0.04165 0.04189 1.45428 A24 1.79360 -0.00350 0.00000 -0.00772 -0.00587 1.78773 A25 1.97423 -0.00062 0.00000 -0.00472 -0.00477 1.96946 A26 1.93532 -0.00325 0.00000 -0.00946 -0.00958 1.92574 A27 1.77446 0.01646 0.00000 0.05206 0.05103 1.82549 A28 1.41645 0.01082 0.00000 0.03917 0.03925 1.45569 A29 2.46034 -0.02031 0.00000 -0.06572 -0.06566 2.39468 A30 1.79867 -0.00319 0.00000 -0.00703 -0.00547 1.79320 A31 1.72384 -0.01068 0.00000 -0.03842 -0.03860 1.68524 A32 1.72985 -0.01110 0.00000 -0.04233 -0.04248 1.68737 A33 1.89406 -0.00104 0.00000 0.00135 0.00140 1.89546 A34 2.35204 0.00206 0.00000 0.00231 0.00226 2.35430 A35 2.02908 -0.00062 0.00000 -0.00228 -0.00234 2.02675 A36 1.76273 -0.00388 0.00000 -0.03297 -0.03300 1.72973 A37 1.81284 0.00275 0.00000 0.01342 0.01316 1.82600 A38 1.07167 0.01027 0.00000 0.08949 0.08896 1.16063 A39 1.90165 -0.00260 0.00000 -0.00930 -0.00929 1.89236 A40 2.16554 -0.00116 0.00000 0.00333 0.00296 2.16851 A41 2.20588 0.00519 0.00000 0.01765 0.01463 2.22052 A42 1.93913 -0.00490 0.00000 -0.01416 -0.01422 1.92491 A43 1.83388 -0.00595 0.00000 -0.03650 -0.03651 1.79737 A44 1.00764 0.01318 0.00000 0.10698 0.10730 1.11494 A45 1.83090 0.00739 0.00000 0.01030 0.00984 1.84075 A46 2.26598 -0.00170 0.00000 -0.00255 -0.00482 2.26116 A47 2.18574 -0.00542 0.00000 -0.00502 -0.00561 2.18013 A48 1.91630 -0.00237 0.00000 -0.00396 -0.00370 1.91261 A49 2.32496 0.00319 0.00000 0.00741 0.00726 2.33222 A50 2.03628 -0.00053 0.00000 -0.00248 -0.00264 2.03364 A51 1.87809 -0.00096 0.00000 0.00390 0.00367 1.88177 D1 -0.75236 0.01060 0.00000 0.00360 0.00385 -0.74851 D2 2.40475 0.01077 0.00000 0.00856 0.00868 2.41343 D3 3.11031 0.00030 0.00000 -0.00414 -0.00396 3.10635 D4 -0.01577 0.00048 0.00000 0.00082 0.00088 -0.01489 D5 1.12837 0.00281 0.00000 -0.01135 -0.01132 1.11705 D6 -1.99770 0.00298 0.00000 -0.00640 -0.00648 -2.00419 D7 0.67662 -0.00895 0.00000 0.00145 0.00121 0.67783 D8 2.23138 0.00189 0.00000 0.04076 0.04046 2.27184 D9 -2.14926 0.00498 0.00000 0.05425 0.05517 -2.09408 D10 3.12212 -0.00102 0.00000 -0.00023 -0.00042 3.12170 D11 -1.60631 0.00981 0.00000 0.03908 0.03883 -1.56747 D12 0.29624 0.01290 0.00000 0.05257 0.05355 0.34979 D13 -1.17150 -0.00531 0.00000 -0.00663 -0.00679 -1.17829 D14 0.38326 0.00553 0.00000 0.03267 0.03246 0.41572 D15 2.28581 0.00862 0.00000 0.04616 0.04717 2.33298 D16 1.05711 -0.00514 0.00000 -0.01973 -0.01956 1.03755 D17 -0.91306 -0.00185 0.00000 -0.00240 -0.00201 -0.91507 D18 -3.07990 -0.00569 0.00000 -0.00956 -0.01043 -3.09033 D19 3.10961 0.00234 0.00000 -0.00806 -0.00787 3.10174 D20 1.13944 0.00563 0.00000 0.00926 0.00967 1.14912 D21 -1.02740 0.00179 0.00000 0.00210 0.00126 -1.02614 D22 -1.07952 -0.00041 0.00000 -0.01020 -0.00995 -1.08947 D23 -3.04968 0.00288 0.00000 0.00712 0.00759 -3.04209 D24 1.06666 -0.00096 0.00000 -0.00003 -0.00082 1.06583 D25 0.01932 -0.00029 0.00000 -0.00421 -0.00419 0.01513 D26 -3.12474 0.00007 0.00000 0.00302 0.00297 -3.12177 D27 -3.13748 -0.00045 0.00000 -0.00923 -0.00915 3.13656 D28 0.00164 -0.00010 0.00000 -0.00200 -0.00199 -0.00034 D29 0.74274 -0.01015 0.00000 0.00106 0.00086 0.74360 D30 -3.13745 -0.00056 0.00000 0.00413 0.00393 -3.13351 D31 -1.15424 -0.00334 0.00000 0.00629 0.00619 -1.14805 D32 -2.39633 -0.01050 0.00000 -0.00635 -0.00639 -2.40272 D33 0.00667 -0.00092 0.00000 -0.00328 -0.00332 0.00335 D34 1.98987 -0.00370 0.00000 -0.00111 -0.00107 1.98881 D35 -0.73835 0.00888 0.00000 -0.00038 -0.00005 -0.73840 D36 2.11344 -0.00497 0.00000 -0.05595 -0.05715 2.05629 D37 -2.28074 -0.00245 0.00000 -0.04370 -0.04343 -2.32417 D38 3.11495 0.00128 0.00000 0.00461 0.00495 3.11991 D39 -0.31645 -0.01258 0.00000 -0.05095 -0.05214 -0.36859 D40 1.57256 -0.01005 0.00000 -0.03870 -0.03842 1.53414 D41 1.05719 0.00701 0.00000 0.02267 0.02292 1.08011 D42 -2.37421 -0.00684 0.00000 -0.03289 -0.03417 -2.40838 D43 -0.48520 -0.00432 0.00000 -0.02064 -0.02045 -0.50566 D44 1.08239 0.00384 0.00000 -0.00494 -0.00483 1.07755 D45 -0.88844 0.00064 0.00000 0.00897 0.00863 -0.87981 D46 -3.02557 0.00471 0.00000 0.00266 0.00322 -3.02235 D47 -0.94865 -0.00449 0.00000 -0.02193 -0.02180 -0.97045 D48 -2.91948 -0.00769 0.00000 -0.00802 -0.00834 -2.92782 D49 1.22657 -0.00362 0.00000 -0.01433 -0.01375 1.21283 D50 -3.07929 -0.00028 0.00000 -0.01244 -0.01247 -3.09176 D51 1.23307 -0.00348 0.00000 0.00147 0.00099 1.23406 D52 -0.90406 0.00059 0.00000 -0.00483 -0.00442 -0.90848 D53 0.04618 -0.00009 0.00000 -0.00208 -0.00212 0.04406 D54 -1.85655 -0.00087 0.00000 -0.00746 -0.00746 -1.86402 D55 2.68387 -0.00792 0.00000 -0.04057 -0.03886 2.64502 D56 -2.62596 0.00837 0.00000 0.04264 0.04075 -2.58521 D57 1.75449 0.00759 0.00000 0.03726 0.03541 1.78990 D58 0.01174 0.00054 0.00000 0.00415 0.00401 0.01575 D59 1.92695 0.00110 0.00000 0.00559 0.00547 1.93241 D60 0.02421 0.00032 0.00000 0.00021 0.00012 0.02433 D61 -1.71855 -0.00673 0.00000 -0.03291 -0.03127 -1.74982 D62 1.92087 0.00390 0.00000 0.01301 0.01283 1.93370 D63 -0.02394 0.00018 0.00000 0.00172 0.00167 -0.02227 D64 -2.48827 0.01985 0.00000 0.06583 0.06502 -2.42325 D65 -1.96927 -0.00299 0.00000 -0.00710 -0.00700 -1.97626 D66 -0.02389 0.00017 0.00000 0.00168 0.00164 -0.02226 D67 2.42718 -0.01890 0.00000 -0.05920 -0.05857 2.36860 D68 0.03165 -0.00025 0.00000 -0.00223 -0.00218 0.02947 D69 -1.95982 0.00342 0.00000 0.02125 0.02106 -1.93876 D70 -0.05810 0.00396 0.00000 0.01890 0.01889 -0.03920 D71 -3.05571 -0.00664 0.00000 -0.06520 -0.06466 -3.12037 D72 1.32776 -0.00009 0.00000 0.00903 0.00873 1.33648 D73 -3.05371 0.00045 0.00000 0.00668 0.00656 -3.04715 D74 0.23186 -0.01015 0.00000 -0.07742 -0.07699 0.15487 D75 0.08254 -0.00486 0.00000 -0.02512 -0.02515 0.05738 D76 3.10871 -0.00182 0.00000 -0.01508 -0.01507 3.09364 D77 -0.09435 -0.00035 0.00000 0.00425 0.00408 -0.09027 D78 1.87835 -0.00556 0.00000 -0.03916 -0.03941 1.83894 D79 -1.22812 -0.01383 0.00000 -0.12454 -0.12470 -1.35282 D80 -1.96204 0.00374 0.00000 0.03865 0.03866 -1.92338 D81 0.01067 -0.00147 0.00000 -0.00476 -0.00483 0.00584 D82 -3.09581 -0.00975 0.00000 -0.09014 -0.09012 3.09726 D83 1.03139 0.01396 0.00000 0.12363 0.12409 1.15548 D84 3.00409 0.00875 0.00000 0.08022 0.08061 3.08470 D85 -0.10238 0.00047 0.00000 -0.00516 -0.00468 -0.10706 D86 2.08665 -0.00634 0.00000 -0.03845 -0.03834 2.04831 D87 -1.17612 -0.00332 0.00000 -0.02846 -0.02842 -1.20454 D88 0.04062 -0.00148 0.00000 -0.01107 -0.01094 0.02968 D89 3.06103 0.00154 0.00000 -0.00108 -0.00102 3.06002 D90 -3.13399 0.00638 0.00000 0.06924 0.06925 -3.06475 D91 -0.11358 0.00940 0.00000 0.07923 0.07917 -0.03441 D92 -0.07693 0.00403 0.00000 0.02274 0.02264 -0.05430 D93 -3.11977 0.00125 0.00000 0.01380 0.01383 -3.10595 Item Value Threshold Converged? Maximum Force 0.052133 0.000015 NO RMS Force 0.008558 0.000010 NO Maximum Displacement 0.185847 0.000060 NO RMS Displacement 0.034971 0.000040 NO Predicted change in Energy=-3.097520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373848 -0.093904 0.573910 2 6 0 -0.625642 -1.025581 1.281915 3 6 0 0.707353 -1.223767 0.906526 4 6 0 1.209983 -0.461828 -0.142799 5 6 0 0.804978 1.000746 -0.110120 6 6 0 -0.659933 1.204985 0.260372 7 1 0 -2.432418 0.020736 0.865503 8 1 0 -1.066745 -1.609442 2.103421 9 1 0 1.330791 -1.965215 1.428007 10 1 0 2.261945 -0.637908 -0.429954 11 1 0 1.764874 1.552115 -0.008294 12 1 0 -0.769025 1.462122 -0.857233 13 1 0 0.445470 1.320108 -1.156640 14 1 0 -1.275073 1.988847 0.753539 15 6 0 -2.027692 -2.314727 -1.033493 16 6 0 -1.380366 -1.037116 -1.390079 17 6 0 -0.021250 -1.288668 -1.668639 18 6 0 0.158059 -2.763712 -1.483113 19 1 0 -1.884009 -0.064307 -1.370936 20 1 0 0.751238 -0.608253 -1.997283 21 8 0 -1.074221 -3.349335 -1.145915 22 8 0 1.094128 -3.526842 -1.658783 23 8 0 -3.172248 -2.662693 -0.793947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388923 0.000000 3 C 2.391365 1.398953 0.000000 4 C 2.706515 2.391056 1.390781 0.000000 5 C 2.532477 2.844370 2.447766 1.517965 0.000000 6 C 1.514956 2.453599 2.861088 2.537202 1.524776 7 H 1.103965 2.128994 3.377667 3.810069 3.520368 8 H 2.174988 1.100154 2.174564 3.397943 3.900794 9 H 3.397994 2.175290 1.100165 2.177659 3.382195 10 H 3.810863 3.379193 2.132174 1.104575 2.215905 11 H 3.591645 3.744826 3.108178 2.093313 1.111655 12 H 2.198908 3.284080 3.536176 2.851048 1.802369 13 H 2.881692 3.549097 3.285808 2.188070 1.151712 14 H 2.092815 3.128533 3.778136 3.603434 2.459444 15 C 2.818388 2.998125 3.526235 3.835246 4.457465 16 C 2.178748 2.776561 3.109309 2.931991 3.250677 17 C 2.878543 3.023288 2.677041 2.127860 2.890165 18 C 3.702156 3.358670 2.895432 2.863854 4.058911 19 H 2.010862 3.089523 3.639552 3.352481 3.155099 20 H 3.375141 3.580935 2.968651 1.915984 2.480554 21 O 3.693969 3.390489 3.450298 3.815957 4.850512 22 O 4.781306 4.226301 3.469086 3.421395 4.793852 23 O 3.421104 3.670768 4.473636 4.946893 5.450389 6 7 8 9 10 6 C 0.000000 7 H 2.215927 0.000000 8 H 3.388706 2.460688 0.000000 9 H 3.921291 4.292104 2.516136 0.000000 10 H 3.522808 4.914170 4.294421 2.465930 0.000000 11 H 2.464218 4.552571 4.740554 3.824003 2.284968 12 H 1.151982 2.795047 4.276519 4.623656 3.712072 13 H 1.800858 3.749622 4.636492 4.272884 2.767938 14 H 1.111779 2.285922 3.848801 4.783309 4.561907 15 C 3.991643 3.037166 3.355752 4.178582 4.645101 16 C 2.875765 2.704351 3.553935 4.019123 3.787827 17 C 3.216723 3.734990 3.927390 3.446004 2.677836 18 C 4.411281 4.469868 3.961781 3.238444 3.170887 19 H 2.402213 2.304267 3.889283 4.667170 4.289919 20 H 3.221216 4.327451 4.596000 3.729589 2.177070 21 O 4.784465 4.153057 3.685847 3.784831 4.358261 22 O 5.399080 5.603022 4.743414 3.467414 3.349590 23 O 4.730988 3.240666 3.733259 5.069607 5.810568 11 12 13 14 15 11 H 0.000000 12 H 2.673844 0.000000 13 H 1.764469 1.258893 0.000000 14 H 3.164238 1.768647 2.656363 0.000000 15 C 5.512445 3.984958 4.398149 4.720240 0.000000 16 C 4.301857 2.627518 2.990765 3.709802 1.475966 17 C 3.743933 2.963848 2.699201 4.263933 2.341370 18 C 4.835629 4.371371 4.106918 5.444566 2.276236 19 H 4.217103 1.958842 2.718272 3.016560 2.280110 20 H 3.106561 2.810225 2.125735 4.291606 3.400499 21 O 5.777443 4.829761 4.910527 5.669608 1.411439 22 O 5.382362 5.385497 4.915875 6.469562 3.406754 23 O 6.538886 4.774262 5.392786 5.256502 1.220030 16 17 18 19 20 16 C 0.000000 17 C 1.409990 0.000000 18 C 2.314420 1.497440 0.000000 19 H 1.095619 2.248902 3.386653 0.000000 20 H 2.257510 1.080606 2.293957 2.762737 0.000000 21 O 2.345143 2.372411 1.405407 3.390841 3.401567 22 O 3.520520 2.500717 1.220432 4.576168 2.958094 23 O 2.491730 3.547086 3.402367 2.957041 4.589388 21 22 23 21 O 0.000000 22 O 2.235236 0.000000 23 O 2.235415 4.438092 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 -1.198719 -1.354493 0.363791 2 6 0 -0.877593 -0.573028 1.466196 3 6 0 -0.962134 0.817319 1.336356 4 6 0 -1.380946 1.334404 0.115090 5 6 0 -2.551116 0.599019 -0.512708 6 6 0 -2.430367 -0.916943 -0.402163 7 1 0 -1.091713 -2.447189 0.479134 8 1 0 -0.546475 -1.026007 2.412510 9 1 0 -0.699042 1.474572 2.178475 10 1 0 -1.433905 2.434356 0.029150 11 1 0 -3.360605 1.359142 -0.564836 12 1 0 -2.197803 -0.847463 -1.528284 13 1 0 -2.324750 0.401311 -1.624514 14 1 0 -3.118653 -1.788318 -0.347209 15 6 0 1.551400 -1.116708 -0.205078 16 6 0 0.374736 -0.728362 -1.007028 17 6 0 0.292232 0.679102 -1.024578 18 6 0 1.458210 1.157594 -0.215958 19 1 0 -0.332203 -1.439310 -1.448810 20 1 0 -0.410238 1.320924 -1.536739 21 8 0 2.212674 0.055248 0.220830 22 8 0 1.911259 2.262372 0.036360 23 8 0 2.108713 -2.171300 0.051259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746648 0.8278050 0.6284374 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 467.3851033445 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=899243. SCF Done: E(RAM1) = 0.802461521989E-01 A.U. after 15 cycles Convg = 0.3539D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.67D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.55D-02 Max=2.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.07D-03 Max=1.00D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.85D-03 Max=2.78D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.57D-04 Max=5.39D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.77D-05 Max=8.12D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.83D-05 Max=2.67D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.45D-06 Max=6.70D-05 LinEq1: Iter= 8 NonCon= 54 RMS=1.01D-06 Max=1.84D-05 LinEq1: Iter= 9 NonCon= 10 RMS=1.81D-07 Max=1.77D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.31D-08 Max=4.27D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.33D-09 Max=5.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.69 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 0.014341818 0.022211703 0.044834783 2 6 0.000900533 -0.003355872 0.004857275 3 6 0.000792700 -0.002641437 0.007182268 4 6 0.014457299 0.023745707 0.051112758 5 6 -0.000450930 -0.021140631 -0.040414197 6 6 -0.021495064 -0.020250691 -0.028620419 7 1 -0.003310077 -0.002061065 -0.009061366 8 1 -0.002051951 -0.005273266 -0.004598570 9 1 -0.002085419 -0.005346776 -0.004761700 10 1 -0.002333252 -0.002429653 -0.009145538 11 1 -0.011374788 0.012080770 0.027517905 12 1 -0.059235395 0.009673112 0.009903422 13 1 0.057255702 -0.005551151 -0.020297985 14 1 0.025481758 0.007499649 0.016862064 15 6 -0.004245574 -0.005324627 -0.017263966 16 6 0.023368321 0.013520388 0.014813366 17 6 -0.025043402 -0.009448568 0.014928018 18 6 0.002277517 0.002427145 -0.017198518 19 1 -0.009338957 -0.007508579 -0.025520959 20 1 -0.000641132 -0.001602699 -0.029907097 21 8 0.001743188 0.001279882 0.006057172 22 8 0.000937825 -0.000636924 0.003762562 23 8 0.000049282 0.000133583 0.004958723 ------------------------------------------------------------------- Cartesian Forces: Max 0.059235395 RMS 0.018657414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044735148 RMS 0.007000578 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. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06061 0.00161 0.00425 0.00534 0.00804 Eigenvalues --- 0.01123 0.01193 0.01251 0.01570 0.01666 Eigenvalues --- 0.01725 0.02100 0.02280 0.02559 0.02787 Eigenvalues --- 0.02844 0.02968 0.03147 0.03444 0.03475 Eigenvalues --- 0.03685 0.04309 0.04482 0.04681 0.05099 Eigenvalues --- 0.05377 0.05498 0.06505 0.06791 0.07760 Eigenvalues --- 0.07865 0.09275 0.10353 0.11173 0.11308 Eigenvalues --- 0.12091 0.14509 0.15102 0.16733 0.20362 Eigenvalues --- 0.20390 0.25650 0.29779 0.29855 0.33367 Eigenvalues --- 0.33607 0.34480 0.34616 0.35128 0.35346 Eigenvalues --- 0.36130 0.36783 0.37464 0.38428 0.39184 Eigenvalues --- 0.40101 0.41725 0.49445 0.53894 0.61220 Eigenvalues --- 0.66561 1.17684 1.18599 Eigenvectors required to have negative eigenvalues: R11 R4 D79 D83 D82 1 0.55854 0.51440 0.17440 -0.16324 0.14029 A44 R21 D29 R5 D32 1 -0.13830 -0.13555 -0.12801 0.12662 -0.12021 RFO step: Lambda0=6.429554433D-03 Lambda=-7.05052517D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.03021354 RMS(Int)= 0.00121018 Iteration 2 RMS(Cart)= 0.00092541 RMS(Int)= 0.00059194 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00059194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62468 0.00468 0.00000 0.01748 0.01723 2.64191 R2 2.86285 -0.00809 0.00000 -0.01588 -0.01575 2.84710 R3 2.08619 0.00057 0.00000 0.00073 0.00073 2.08692 R4 4.11724 0.02011 0.00000 -0.04302 -0.04292 4.07432 R5 2.64364 -0.00207 0.00000 -0.01730 -0.01778 2.62586 R6 2.07899 0.00019 0.00000 -0.00007 -0.00007 2.07892 R7 2.62820 0.00535 0.00000 0.01814 0.01794 2.64613 R8 2.07901 0.00016 0.00000 -0.00031 -0.00031 2.07870 R9 2.86854 -0.00862 0.00000 -0.01747 -0.01734 2.85120 R10 2.08734 0.00054 0.00000 0.00048 0.00048 2.08783 R11 4.02107 0.02567 0.00000 -0.04030 -0.04030 3.98077 R12 2.88141 0.00457 0.00000 -0.00185 -0.00218 2.87923 R13 2.10072 -0.00131 0.00000 -0.00140 -0.00140 2.09932 R14 2.17642 0.00383 0.00000 -0.00389 -0.00382 2.17260 R15 2.17693 0.00370 0.00000 -0.00433 -0.00432 2.17261 R16 2.10096 -0.00133 0.00000 -0.00154 -0.00154 2.09942 R17 2.37896 0.04474 0.00000 0.20485 0.20552 2.58448 R18 2.78917 0.00347 0.00000 0.00326 0.00331 2.79248 R19 2.66723 0.00008 0.00000 0.00020 -0.00002 2.66721 R20 2.30552 0.00089 0.00000 0.00076 0.00076 2.30628 R21 2.66449 -0.00905 0.00000 0.00941 0.00982 2.67431 R22 2.07042 -0.00282 0.00000 -0.00344 -0.00344 2.06698 R23 2.82975 -0.00351 0.00000 -0.00857 -0.00847 2.82129 R24 2.04205 0.00763 0.00000 0.01079 0.01079 2.05284 R25 2.65583 -0.00051 0.00000 0.00140 0.00122 2.65705 R26 2.30628 0.00058 0.00000 0.00057 0.00057 2.30685 A1 2.01171 0.00770 0.00000 0.01622 0.01638 2.02808 A2 2.03931 -0.00250 0.00000 -0.00983 -0.01017 2.02914 A3 1.74236 -0.00184 0.00000 0.00195 0.00224 1.74460 A4 2.00149 0.00105 0.00000 0.00635 0.00638 2.00787 A5 1.75791 -0.00706 0.00000 -0.02216 -0.02252 1.73538 A6 1.85478 0.00012 0.00000 0.00216 0.00236 1.85715 A7 2.06183 -0.00058 0.00000 -0.00298 -0.00300 2.05884 A8 2.11841 0.00029 0.00000 -0.00568 -0.00568 2.11272 A9 2.10276 0.00029 0.00000 0.00854 0.00855 2.11131 A10 2.05919 -0.00143 0.00000 -0.00521 -0.00518 2.05400 A11 2.10394 0.00071 0.00000 0.00973 0.00970 2.11364 A12 2.12005 0.00072 0.00000 -0.00456 -0.00459 2.11546 A13 1.99895 0.00786 0.00000 0.01647 0.01670 2.01565 A14 2.04092 -0.00211 0.00000 -0.00853 -0.00883 2.03209 A15 1.69011 -0.00109 0.00000 0.01046 0.01070 1.70081 A16 1.99686 0.00055 0.00000 0.00359 0.00354 2.00040 A17 1.80848 -0.00656 0.00000 -0.01984 -0.02025 1.78823 A18 1.87832 -0.00084 0.00000 -0.00601 -0.00581 1.87251 A19 1.97210 0.00021 0.00000 0.00007 -0.00011 1.97200 A20 1.82294 0.01269 0.00000 0.04829 0.04669 1.86962 A21 1.90805 -0.00217 0.00000 -0.00759 -0.00811 1.89994 A22 2.40519 -0.01735 0.00000 -0.07377 -0.07383 2.33136 A23 1.45428 0.00961 0.00000 0.04887 0.04917 1.50345 A24 1.78773 -0.00173 0.00000 -0.00283 -0.00066 1.78707 A25 1.96946 -0.00024 0.00000 -0.00180 -0.00185 1.96761 A26 1.92574 -0.00248 0.00000 -0.00903 -0.00931 1.91643 A27 1.82549 0.01262 0.00000 0.04774 0.04634 1.87184 A28 1.45569 0.00937 0.00000 0.04632 0.04644 1.50213 A29 2.39468 -0.01692 0.00000 -0.07079 -0.07079 2.32390 A30 1.79320 -0.00161 0.00000 -0.00308 -0.00125 1.79194 A31 1.68524 -0.00926 0.00000 -0.04573 -0.04596 1.63928 A32 1.68737 -0.00971 0.00000 -0.04937 -0.04956 1.63782 A33 1.89546 -0.00067 0.00000 0.00170 0.00176 1.89722 A34 2.35430 0.00134 0.00000 0.00131 0.00124 2.35554 A35 2.02675 -0.00034 0.00000 -0.00151 -0.00157 2.02518 A36 1.72973 -0.00298 0.00000 -0.01773 -0.01762 1.71211 A37 1.82600 0.00183 0.00000 0.01001 0.00977 1.83577 A38 1.16063 0.00946 0.00000 0.07575 0.07540 1.23603 A39 1.89236 -0.00195 0.00000 -0.00801 -0.00812 1.88424 A40 2.16851 -0.00093 0.00000 0.00098 0.00009 2.16860 A41 2.22052 0.00346 0.00000 0.01186 0.00962 2.23014 A42 1.92491 -0.00369 0.00000 -0.01101 -0.01111 1.91379 A43 1.79737 -0.00448 0.00000 -0.02259 -0.02247 1.77489 A44 1.11494 0.01197 0.00000 0.08984 0.09013 1.20507 A45 1.84075 0.00496 0.00000 0.00750 0.00720 1.84795 A46 2.26116 -0.00141 0.00000 -0.00468 -0.00638 2.25479 A47 2.18013 -0.00393 0.00000 -0.00650 -0.00749 2.17265 A48 1.91261 -0.00181 0.00000 -0.00302 -0.00287 1.90974 A49 2.33222 0.00240 0.00000 0.00619 0.00609 2.33831 A50 2.03364 -0.00035 0.00000 -0.00213 -0.00224 2.03140 A51 1.88177 -0.00026 0.00000 0.00357 0.00335 1.88512 D1 -0.74851 0.00892 0.00000 0.01624 0.01654 -0.73197 D2 2.41343 0.00923 0.00000 0.02276 0.02291 2.43634 D3 3.10635 0.00023 0.00000 -0.00323 -0.00295 3.10339 D4 -0.01489 0.00053 0.00000 0.00329 0.00341 -0.01148 D5 1.11705 0.00227 0.00000 -0.00297 -0.00297 1.11408 D6 -2.00419 0.00258 0.00000 0.00355 0.00340 -2.00079 D7 0.67783 -0.00753 0.00000 -0.01043 -0.01075 0.66707 D8 2.27184 0.00208 0.00000 0.03826 0.03791 2.30975 D9 -2.09408 0.00538 0.00000 0.05434 0.05534 -2.03874 D10 3.12170 -0.00057 0.00000 0.00182 0.00162 3.12332 D11 -1.56747 0.00904 0.00000 0.05052 0.05029 -1.51719 D12 0.34979 0.01234 0.00000 0.06659 0.06772 0.41750 D13 -1.17829 -0.00413 0.00000 -0.00600 -0.00620 -1.18449 D14 0.41572 0.00549 0.00000 0.04269 0.04247 0.45819 D15 2.33298 0.00878 0.00000 0.05877 0.05989 2.39287 D16 1.03755 -0.00405 0.00000 -0.01660 -0.01668 1.02087 D17 -0.91507 -0.00144 0.00000 -0.00467 -0.00452 -0.91959 D18 -3.09033 -0.00473 0.00000 -0.01540 -0.01592 -3.10625 D19 3.10174 0.00144 0.00000 -0.00541 -0.00534 3.09640 D20 1.14912 0.00405 0.00000 0.00651 0.00682 1.15593 D21 -1.02614 0.00076 0.00000 -0.00421 -0.00458 -1.03072 D22 -1.08947 -0.00049 0.00000 -0.00739 -0.00730 -1.09677 D23 -3.04209 0.00212 0.00000 0.00453 0.00486 -3.03724 D24 1.06583 -0.00118 0.00000 -0.00619 -0.00654 1.05929 D25 0.01513 -0.00027 0.00000 -0.00356 -0.00354 0.01158 D26 -3.12177 0.00025 0.00000 0.00551 0.00543 -3.11635 D27 3.13656 -0.00057 0.00000 -0.01019 -0.01008 3.12648 D28 -0.00034 -0.00005 0.00000 -0.00112 -0.00111 -0.00145 D29 0.74360 -0.00850 0.00000 -0.01238 -0.01263 0.73097 D30 -3.13351 -0.00028 0.00000 0.00383 0.00354 -3.12997 D31 -1.14805 -0.00268 0.00000 0.00009 0.00002 -1.14803 D32 -2.40272 -0.00902 0.00000 -0.02150 -0.02157 -2.42430 D33 0.00335 -0.00080 0.00000 -0.00530 -0.00540 -0.00206 D34 1.98881 -0.00320 0.00000 -0.00903 -0.00892 1.97988 D35 -0.73840 0.00769 0.00000 0.01296 0.01336 -0.72504 D36 2.05629 -0.00547 0.00000 -0.05571 -0.05702 1.99927 D37 -2.32417 -0.00244 0.00000 -0.03969 -0.03937 -2.36354 D38 3.11991 0.00093 0.00000 0.00256 0.00292 3.12282 D39 -0.36859 -0.01223 0.00000 -0.06611 -0.06746 -0.43605 D40 1.53414 -0.00920 0.00000 -0.05009 -0.04982 1.48432 D41 1.08011 0.00580 0.00000 0.02054 0.02081 1.10092 D42 -2.40838 -0.00736 0.00000 -0.04813 -0.04957 -2.45795 D43 -0.50566 -0.00433 0.00000 -0.03211 -0.03192 -0.53758 D44 1.07755 0.00264 0.00000 -0.00199 -0.00192 1.07564 D45 -0.87981 0.00068 0.00000 0.00501 0.00497 -0.87483 D46 -3.02235 0.00361 0.00000 0.00615 0.00646 -3.01589 D47 -0.97045 -0.00362 0.00000 -0.01782 -0.01778 -0.98823 D48 -2.92782 -0.00559 0.00000 -0.01082 -0.01089 -2.93871 D49 1.21283 -0.00266 0.00000 -0.00968 -0.00940 1.20342 D50 -3.09176 -0.00044 0.00000 -0.00874 -0.00885 -3.10061 D51 1.23406 -0.00241 0.00000 -0.00174 -0.00196 1.23210 D52 -0.90848 0.00052 0.00000 -0.00060 -0.00047 -0.90895 D53 0.04406 -0.00029 0.00000 -0.00302 -0.00307 0.04099 D54 -1.86402 -0.00139 0.00000 -0.01197 -0.01205 -1.87606 D55 2.64502 -0.00735 0.00000 -0.04999 -0.04786 2.59716 D56 -2.58521 0.00758 0.00000 0.05104 0.04869 -2.53652 D57 1.78990 0.00647 0.00000 0.04209 0.03971 1.82961 D58 0.01575 0.00052 0.00000 0.00407 0.00389 0.01964 D59 1.93241 0.00128 0.00000 0.00869 0.00860 1.94101 D60 0.02433 0.00017 0.00000 -0.00026 -0.00038 0.02395 D61 -1.74982 -0.00578 0.00000 -0.03828 -0.03620 -1.78601 D62 1.93370 0.00360 0.00000 0.01834 0.01822 1.95192 D63 -0.02227 0.00022 0.00000 0.00221 0.00214 -0.02013 D64 -2.42325 0.01624 0.00000 0.06841 0.06729 -2.35596 D65 -1.97626 -0.00277 0.00000 -0.01202 -0.01202 -1.98828 D66 -0.02226 0.00022 0.00000 0.00219 0.00212 -0.02014 D67 2.36860 -0.01534 0.00000 -0.06118 -0.06035 2.30825 D68 0.02947 -0.00030 0.00000 -0.00288 -0.00279 0.02668 D69 -1.93876 0.00316 0.00000 0.01848 0.01849 -1.92027 D70 -0.03920 0.00339 0.00000 0.01992 0.01987 -0.01933 D71 -3.12037 -0.00642 0.00000 -0.06152 -0.06116 3.10165 D72 1.33648 0.00004 0.00000 0.00358 0.00349 1.33997 D73 -3.04715 0.00026 0.00000 0.00502 0.00488 -3.04227 D74 0.15487 -0.00955 0.00000 -0.07642 -0.07616 0.07871 D75 0.05738 -0.00429 0.00000 -0.02733 -0.02733 0.03005 D76 3.09364 -0.00168 0.00000 -0.01539 -0.01534 3.07829 D77 -0.09027 -0.00011 0.00000 0.00409 0.00400 -0.08628 D78 1.83894 -0.00440 0.00000 -0.02295 -0.02304 1.81590 D79 -1.35282 -0.01277 0.00000 -0.10414 -0.10411 -1.45693 D80 -1.92338 0.00315 0.00000 0.02257 0.02253 -1.90085 D81 0.00584 -0.00113 0.00000 -0.00448 -0.00451 0.00133 D82 3.09726 -0.00950 0.00000 -0.08566 -0.08558 3.01168 D83 1.15548 0.01314 0.00000 0.10660 0.10682 1.26230 D84 3.08470 0.00885 0.00000 0.07956 0.07978 -3.11871 D85 -0.10706 0.00048 0.00000 -0.00163 -0.00130 -0.10836 D86 2.04831 -0.00553 0.00000 -0.03129 -0.03130 2.01701 D87 -1.20454 -0.00286 0.00000 -0.01933 -0.01938 -1.22392 D88 0.02968 -0.00150 0.00000 -0.01257 -0.01245 0.01723 D89 3.06002 0.00117 0.00000 -0.00061 -0.00053 3.05948 D90 -3.06475 0.00629 0.00000 0.06372 0.06375 -3.00100 D91 -0.03441 0.00896 0.00000 0.07568 0.07566 0.04125 D92 -0.05430 0.00365 0.00000 0.02496 0.02486 -0.02944 D93 -3.10595 0.00128 0.00000 0.01468 0.01468 -3.09127 Item Value Threshold Converged? Maximum Force 0.044735 0.000015 NO RMS Force 0.007001 0.000010 NO Maximum Displacement 0.149602 0.000060 NO RMS Displacement 0.030223 0.000040 NO Predicted change in Energy=-3.050765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373595 -0.098355 0.575048 2 6 0 -0.630228 -1.046087 1.284784 3 6 0 0.693805 -1.246496 0.913830 4 6 0 1.198639 -0.473478 -0.138954 5 6 0 0.796069 0.980570 -0.127913 6 6 0 -0.666329 1.190271 0.244699 7 1 0 -2.432574 0.011546 0.868442 8 1 0 -1.086209 -1.633802 2.095299 9 1 0 1.318942 -1.995856 1.421435 10 1 0 2.249994 -0.657729 -0.424177 11 1 0 1.720570 1.574658 0.034824 12 1 0 -0.829039 1.450966 -0.863168 13 1 0 0.488615 1.289136 -1.191889 14 1 0 -1.207226 2.006739 0.769155 15 6 0 -2.011735 -2.292594 -1.008526 16 6 0 -1.374404 -1.011606 -1.378016 17 6 0 -0.013230 -1.268936 -1.667386 18 6 0 0.175862 -2.736722 -1.470471 19 1 0 -1.900835 -0.054166 -1.428778 20 1 0 0.739709 -0.601228 -2.076449 21 8 0 -1.048359 -3.320127 -1.099119 22 8 0 1.110343 -3.502134 -1.646764 23 8 0 -3.152435 -2.648209 -0.759940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398041 0.000000 3 C 2.388964 1.389545 0.000000 4 C 2.695720 2.387397 1.400273 0.000000 5 C 2.523029 2.852609 2.460794 1.508788 0.000000 6 C 1.506623 2.466654 2.869762 2.528508 1.523621 7 H 1.104352 2.130817 3.370308 3.799447 3.515091 8 H 2.179760 1.100119 2.171250 3.399818 3.914152 9 H 3.400976 2.172556 1.100000 2.183327 3.396025 10 H 3.800230 3.371505 2.135095 1.104830 2.210361 11 H 3.558746 3.735901 3.128228 2.120725 1.110912 12 H 2.182980 3.299772 3.571145 2.887810 1.844681 13 H 2.918052 3.583154 3.302361 2.172468 1.149690 14 H 2.120561 3.149373 3.770728 3.572720 2.423003 15 C 2.780219 2.953238 3.479903 3.791021 4.401459 16 C 2.156035 2.765048 3.096001 2.906099 3.200387 17 C 2.872170 3.024178 2.676392 2.106534 2.843452 18 C 3.680482 3.331585 2.859008 2.818028 4.000673 19 H 2.072500 3.156228 3.693457 3.383225 3.168000 20 H 3.427736 3.656845 3.059451 1.995200 2.510389 21 O 3.645330 3.321007 3.374469 3.751576 4.779242 22 O 4.763624 4.201872 3.437738 3.384382 4.743449 23 O 3.383522 3.620666 4.422654 4.903766 5.399831 6 7 8 9 10 6 C 0.000000 7 H 2.213158 0.000000 8 H 3.402412 2.454597 0.000000 9 H 3.934134 4.290610 2.523872 0.000000 10 H 3.516737 4.903594 4.293102 2.462463 0.000000 11 H 2.426744 4.515179 4.734742 3.851307 2.339771 12 H 1.149697 2.764367 4.281875 4.659808 3.757626 13 H 1.845929 3.796123 4.672178 4.279028 2.735347 14 H 1.110966 2.343530 3.876447 4.777841 4.525020 15 C 3.938406 3.001529 3.305198 4.133542 4.601802 16 C 2.825391 2.685728 3.540353 4.007467 3.764479 17 C 3.182814 3.731391 3.929657 3.441498 2.653550 18 C 4.367192 4.452800 3.940047 3.196660 3.117526 19 H 2.423459 2.358874 3.946896 4.718140 4.313108 20 H 3.251790 4.371642 4.669439 3.809946 2.239231 21 O 4.721809 4.109427 3.612399 3.702837 4.292207 22 O 5.362169 5.587886 4.724250 3.424358 3.299115 23 O 4.682302 3.200644 3.667520 5.017686 5.767234 11 12 13 14 15 11 H 0.000000 12 H 2.705955 0.000000 13 H 1.761834 1.367647 0.000000 14 H 3.049249 1.765329 2.690079 0.000000 15 C 5.474881 3.928631 4.371975 4.721404 0.000000 16 C 4.273610 2.574248 2.966294 3.707924 1.477715 17 C 3.740268 2.951301 2.649845 4.253517 2.340084 18 C 4.820792 4.349181 4.047587 5.424876 2.279522 19 H 4.231994 1.932378 2.751373 3.091818 2.280235 20 H 3.186541 2.853861 2.102135 4.323137 3.401708 21 O 5.736873 4.781956 4.859650 5.647229 1.411427 22 O 5.382744 5.376655 4.852806 6.446354 3.408476 23 O 6.496956 4.712967 5.380196 5.271671 1.220432 16 17 18 19 20 16 C 0.000000 17 C 1.415185 0.000000 18 C 2.321185 1.492960 0.000000 19 H 1.093800 2.257355 3.392716 0.000000 20 H 2.263999 1.086316 2.290299 2.773307 0.000000 21 O 2.348054 2.366813 1.406051 3.391444 3.397760 22 O 3.528303 2.500003 1.220733 4.582924 2.955884 23 O 2.494370 3.546894 3.404446 2.956840 4.590437 21 22 23 21 O 0.000000 22 O 2.234510 0.000000 23 O 2.234649 4.436995 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 -1.193247 -1.348141 0.362830 2 6 0 -0.842615 -0.576453 1.474618 3 6 0 -0.914953 0.806217 1.357033 4 6 0 -1.348781 1.333382 0.134472 5 6 0 -2.514479 0.618919 -0.503597 6 6 0 -2.410439 -0.897771 -0.402365 7 1 0 -1.089819 -2.441908 0.474945 8 1 0 -0.495440 -1.047998 2.405948 9 1 0 -0.628595 1.463220 2.191507 10 1 0 -1.387616 2.435016 0.060023 11 1 0 -3.368724 1.329080 -0.511504 12 1 0 -2.177475 -0.877679 -1.528033 13 1 0 -2.297700 0.481272 -1.624243 14 1 0 -3.166846 -1.707725 -0.324472 15 6 0 1.517010 -1.123658 -0.214864 16 6 0 0.341660 -0.729795 -1.019269 17 6 0 0.277995 0.683862 -1.035660 18 6 0 1.440418 1.154552 -0.225628 19 1 0 -0.327691 -1.436505 -1.518196 20 1 0 -0.376763 1.334914 -1.607941 21 8 0 2.173058 0.044241 0.229814 22 8 0 1.906368 2.253695 0.029253 23 8 0 2.070731 -2.180233 0.043003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700919 0.8449580 0.6403571 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.5499323622 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=899243. SCF Done: E(RAM1) = 0.496936145011E-01 A.U. after 14 cycles Convg = 0.8978D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=3.22D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.44D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.74D-03 Max=8.21D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.76D-03 Max=2.96D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.62D-04 Max=5.25D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.66D-05 Max=9.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.80D-05 Max=2.88D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.60D-06 Max=6.57D-05 LinEq1: Iter= 8 NonCon= 56 RMS=1.01D-06 Max=1.55D-05 LinEq1: Iter= 9 NonCon= 7 RMS=1.77D-07 Max=2.02D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.33D-08 Max=4.06D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=6.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.72 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 0.010083796 0.014041898 0.035695889 2 6 -0.000347110 -0.001093591 0.004742262 3 6 0.002306483 -0.000432543 0.005760863 4 6 0.010934323 0.014067838 0.040436588 5 6 -0.003754924 -0.013918196 -0.036966840 6 6 -0.015370335 -0.014429912 -0.028117947 7 1 -0.003034897 -0.001508997 -0.009015651 8 1 -0.001812744 -0.004356622 -0.004020437 9 1 -0.001762434 -0.004425540 -0.004171815 10 1 -0.002420823 -0.002097175 -0.008939365 11 1 -0.010205165 0.008009892 0.024346439 12 1 -0.050052984 0.009155674 0.010588950 13 1 0.049312380 -0.004910110 -0.015393892 14 1 0.022022221 0.003940668 0.015176619 15 6 -0.003541838 -0.004859817 -0.016062507 16 6 0.017196974 0.013039962 0.020611699 17 6 -0.009968582 0.000065307 0.017922443 18 6 0.000321305 0.000346671 -0.015531664 19 1 -0.008230337 -0.007642227 -0.023749346 20 1 -0.004081175 -0.004253643 -0.026173726 21 8 0.001170155 0.000934312 0.004861311 22 8 0.000910085 -0.000178795 0.003471778 23 8 0.000325627 0.000504947 0.004528350 ------------------------------------------------------------------- Cartesian Forces: Max 0.050052984 RMS 0.015632307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037488472 RMS 0.005628981 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. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07476 0.00148 0.00353 0.00578 0.00819 Eigenvalues --- 0.01132 0.01201 0.01269 0.01662 0.01739 Eigenvalues --- 0.01881 0.02207 0.02415 0.02556 0.02910 Eigenvalues --- 0.02976 0.03115 0.03243 0.03423 0.03494 Eigenvalues --- 0.03740 0.04308 0.04556 0.04762 0.05115 Eigenvalues --- 0.05371 0.05652 0.06472 0.06871 0.07760 Eigenvalues --- 0.07976 0.09798 0.10467 0.11183 0.11307 Eigenvalues --- 0.12143 0.14616 0.15280 0.16759 0.21057 Eigenvalues --- 0.21226 0.25819 0.29766 0.30632 0.33783 Eigenvalues --- 0.33992 0.34529 0.34753 0.35167 0.35434 Eigenvalues --- 0.36136 0.37009 0.37720 0.38143 0.39230 Eigenvalues --- 0.40014 0.42601 0.49788 0.52093 0.60406 Eigenvalues --- 0.66499 1.17516 1.18413 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D79 D83 1 0.57493 0.52756 -0.15321 0.15019 -0.13965 D82 R7 R5 R1 D29 1 0.13678 -0.13244 0.13131 -0.12812 -0.12367 RFO step: Lambda0=1.933026618D-03 Lambda=-5.74416318D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.02719353 RMS(Int)= 0.00203358 Iteration 2 RMS(Cart)= 0.00137208 RMS(Int)= 0.00060402 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00060402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64191 0.00284 0.00000 0.00848 0.00825 2.65016 R2 2.84710 -0.00468 0.00000 -0.01166 -0.01151 2.83560 R3 2.08692 0.00036 0.00000 0.00015 0.00015 2.08707 R4 4.07432 0.01283 0.00000 -0.01417 -0.01409 4.06022 R5 2.62586 -0.00067 0.00000 -0.00724 -0.00770 2.61815 R6 2.07892 0.00012 0.00000 -0.00001 -0.00001 2.07891 R7 2.64613 0.00313 0.00000 0.00863 0.00844 2.65457 R8 2.07870 0.00009 0.00000 -0.00021 -0.00021 2.07849 R9 2.85120 -0.00507 0.00000 -0.01291 -0.01278 2.83842 R10 2.08783 0.00035 0.00000 0.00000 0.00000 2.08783 R11 3.98077 0.01622 0.00000 -0.01130 -0.01133 3.96944 R12 2.87923 0.00271 0.00000 -0.00328 -0.00340 2.87583 R13 2.09932 -0.00064 0.00000 0.00011 0.00011 2.09943 R14 2.17260 0.00196 0.00000 -0.00622 -0.00619 2.16641 R15 2.17261 0.00184 0.00000 -0.00667 -0.00669 2.16592 R16 2.09942 -0.00066 0.00000 0.00004 0.00004 2.09946 R17 2.58448 0.03749 0.00000 0.22490 0.22539 2.80987 R18 2.79248 0.00233 0.00000 0.00343 0.00349 2.79597 R19 2.66721 0.00017 0.00000 -0.00004 -0.00024 2.66697 R20 2.30628 0.00047 0.00000 0.00037 0.00037 2.30665 R21 2.67431 -0.00470 0.00000 0.00462 0.00495 2.67926 R22 2.06698 -0.00163 0.00000 -0.00226 -0.00226 2.06472 R23 2.82129 -0.00188 0.00000 -0.00455 -0.00447 2.81682 R24 2.05284 0.00441 0.00000 0.00679 0.00679 2.05963 R25 2.65705 0.00000 0.00000 0.00143 0.00124 2.65829 R26 2.30685 0.00031 0.00000 0.00018 0.00018 2.30703 A1 2.02808 0.00547 0.00000 0.01732 0.01732 2.04541 A2 2.02914 -0.00165 0.00000 -0.00313 -0.00352 2.02562 A3 1.74460 -0.00154 0.00000 -0.00711 -0.00681 1.73779 A4 2.00787 0.00096 0.00000 0.00610 0.00598 2.01385 A5 1.73538 -0.00535 0.00000 -0.02143 -0.02165 1.71373 A6 1.85715 0.00004 0.00000 -0.00095 -0.00080 1.85635 A7 2.05884 -0.00031 0.00000 -0.00048 -0.00056 2.05828 A8 2.11272 0.00003 0.00000 -0.00392 -0.00391 2.10881 A9 2.11131 0.00027 0.00000 0.00418 0.00421 2.11552 A10 2.05400 -0.00087 0.00000 -0.00199 -0.00204 2.05196 A11 2.11364 0.00055 0.00000 0.00507 0.00506 2.11870 A12 2.11546 0.00031 0.00000 -0.00322 -0.00323 2.11224 A13 2.01565 0.00570 0.00000 0.01838 0.01845 2.03409 A14 2.03209 -0.00137 0.00000 -0.00191 -0.00228 2.02981 A15 1.70081 -0.00085 0.00000 0.00016 0.00042 1.70123 A16 2.00040 0.00056 0.00000 0.00422 0.00401 2.00441 A17 1.78823 -0.00511 0.00000 -0.02154 -0.02178 1.76645 A18 1.87251 -0.00079 0.00000 -0.00747 -0.00732 1.86519 A19 1.97200 0.00022 0.00000 0.00208 0.00184 1.97383 A20 1.86962 0.00896 0.00000 0.03751 0.03554 1.90517 A21 1.89994 -0.00151 0.00000 -0.00424 -0.00494 1.89500 A22 2.33136 -0.01377 0.00000 -0.07357 -0.07379 2.25757 A23 1.50345 0.00823 0.00000 0.05357 0.05386 1.55732 A24 1.78707 -0.00036 0.00000 0.00374 0.00592 1.79298 A25 1.96761 -0.00004 0.00000 0.00096 0.00085 1.96845 A26 1.91643 -0.00174 0.00000 -0.00584 -0.00631 1.91012 A27 1.87184 0.00895 0.00000 0.03737 0.03567 1.90751 A28 1.50213 0.00794 0.00000 0.05134 0.05150 1.55362 A29 2.32390 -0.01341 0.00000 -0.07097 -0.07110 2.25279 A30 1.79194 -0.00043 0.00000 0.00228 0.00412 1.79607 A31 1.63928 -0.00788 0.00000 -0.05105 -0.05130 1.58798 A32 1.63782 -0.00828 0.00000 -0.05375 -0.05396 1.58386 A33 1.89722 -0.00034 0.00000 0.00140 0.00148 1.89870 A34 2.35554 0.00076 0.00000 0.00055 0.00047 2.35600 A35 2.02518 -0.00018 0.00000 -0.00056 -0.00063 2.02455 A36 1.71211 -0.00211 0.00000 -0.00818 -0.00802 1.70409 A37 1.83577 0.00128 0.00000 0.00779 0.00759 1.84336 A38 1.23603 0.00843 0.00000 0.06609 0.06596 1.30198 A39 1.88424 -0.00137 0.00000 -0.00560 -0.00577 1.87847 A40 2.16860 -0.00084 0.00000 -0.00217 -0.00327 2.16534 A41 2.23014 0.00202 0.00000 0.00616 0.00435 2.23448 A42 1.91379 -0.00255 0.00000 -0.00821 -0.00835 1.90544 A43 1.77489 -0.00320 0.00000 -0.01363 -0.01347 1.76142 A44 1.20507 0.01050 0.00000 0.07764 0.07795 1.28303 A45 1.84795 0.00307 0.00000 0.00548 0.00528 1.85323 A46 2.25479 -0.00123 0.00000 -0.00644 -0.00783 2.24696 A47 2.17265 -0.00281 0.00000 -0.00824 -0.00934 2.16331 A48 1.90974 -0.00122 0.00000 -0.00236 -0.00225 1.90749 A49 2.33831 0.00163 0.00000 0.00473 0.00464 2.34294 A50 2.03140 -0.00024 0.00000 -0.00139 -0.00148 2.02993 A51 1.88512 -0.00002 0.00000 0.00196 0.00176 1.88688 D1 -0.73197 0.00697 0.00000 0.02606 0.02637 -0.70560 D2 2.43634 0.00748 0.00000 0.03545 0.03562 2.47196 D3 3.10339 0.00008 0.00000 -0.00403 -0.00377 3.09963 D4 -0.01148 0.00059 0.00000 0.00536 0.00548 -0.00600 D5 1.11408 0.00166 0.00000 0.00279 0.00277 1.11685 D6 -2.00079 0.00217 0.00000 0.01218 0.01202 -1.98877 D7 0.66707 -0.00587 0.00000 -0.01970 -0.02007 0.64700 D8 2.30975 0.00249 0.00000 0.03725 0.03692 2.34667 D9 -2.03874 0.00568 0.00000 0.05598 0.05691 -1.98183 D10 3.12332 -0.00012 0.00000 0.00628 0.00606 3.12938 D11 -1.51719 0.00823 0.00000 0.06323 0.06304 -1.45414 D12 0.41750 0.01142 0.00000 0.08196 0.08304 0.50054 D13 -1.18449 -0.00280 0.00000 -0.00492 -0.00516 -1.18965 D14 0.45819 0.00555 0.00000 0.05203 0.05183 0.51001 D15 2.39287 0.00874 0.00000 0.07076 0.07182 2.46470 D16 1.02087 -0.00304 0.00000 -0.01354 -0.01372 1.00716 D17 -0.91959 -0.00117 0.00000 -0.00673 -0.00669 -0.92628 D18 -3.10625 -0.00375 0.00000 -0.01716 -0.01751 -3.12376 D19 3.09640 0.00072 0.00000 -0.00357 -0.00352 3.09288 D20 1.15593 0.00259 0.00000 0.00323 0.00351 1.15944 D21 -1.03072 0.00001 0.00000 -0.00719 -0.00731 -1.03804 D22 -1.09677 -0.00052 0.00000 -0.00648 -0.00646 -1.10323 D23 -3.03724 0.00134 0.00000 0.00032 0.00056 -3.03667 D24 1.05929 -0.00123 0.00000 -0.01010 -0.01026 1.04903 D25 0.01158 -0.00025 0.00000 -0.00289 -0.00288 0.00870 D26 -3.11635 0.00050 0.00000 0.00914 0.00904 -3.10731 D27 3.12648 -0.00077 0.00000 -0.01241 -0.01229 3.11419 D28 -0.00145 -0.00002 0.00000 -0.00038 -0.00038 -0.00183 D29 0.73097 -0.00660 0.00000 -0.02317 -0.02346 0.70751 D30 -3.12997 -0.00001 0.00000 0.00545 0.00517 -3.12480 D31 -1.14803 -0.00193 0.00000 -0.00391 -0.00396 -1.15199 D32 -2.42430 -0.00735 0.00000 -0.03514 -0.03526 -2.45956 D33 -0.00206 -0.00076 0.00000 -0.00653 -0.00663 -0.00869 D34 1.97988 -0.00268 0.00000 -0.01588 -0.01576 1.96412 D35 -0.72504 0.00618 0.00000 0.02397 0.02440 -0.70064 D36 1.99927 -0.00582 0.00000 -0.05662 -0.05783 1.94144 D37 -2.36354 -0.00266 0.00000 -0.03639 -0.03607 -2.39961 D38 3.12282 0.00056 0.00000 -0.00144 -0.00109 3.12173 D39 -0.43605 -0.01145 0.00000 -0.08203 -0.08332 -0.51938 D40 1.48432 -0.00829 0.00000 -0.06180 -0.06157 1.42275 D41 1.10092 0.00439 0.00000 0.01879 0.01906 1.11998 D42 -2.45795 -0.00762 0.00000 -0.06180 -0.06317 -2.52113 D43 -0.53758 -0.00445 0.00000 -0.04157 -0.04142 -0.57900 D44 1.07564 0.00161 0.00000 -0.00114 -0.00108 1.07456 D45 -0.87483 0.00059 0.00000 0.00207 0.00216 -0.87268 D46 -3.01589 0.00256 0.00000 0.00648 0.00670 -3.00919 D47 -0.98823 -0.00279 0.00000 -0.01489 -0.01493 -1.00317 D48 -2.93871 -0.00381 0.00000 -0.01168 -0.01170 -2.95040 D49 1.20342 -0.00184 0.00000 -0.00728 -0.00715 1.19627 D50 -3.10061 -0.00054 0.00000 -0.00568 -0.00584 -3.10645 D51 1.23210 -0.00156 0.00000 -0.00248 -0.00260 1.22950 D52 -0.90895 0.00041 0.00000 0.00193 0.00195 -0.90701 D53 0.04099 -0.00039 0.00000 -0.00395 -0.00399 0.03700 D54 -1.87606 -0.00184 0.00000 -0.01928 -0.01943 -1.89549 D55 2.59716 -0.00665 0.00000 -0.05990 -0.05763 2.53953 D56 -2.53652 0.00671 0.00000 0.05946 0.05696 -2.47956 D57 1.82961 0.00527 0.00000 0.04413 0.04152 1.87113 D58 0.01964 0.00045 0.00000 0.00351 0.00331 0.02296 D59 1.94101 0.00148 0.00000 0.01437 0.01433 1.95534 D60 0.02395 0.00003 0.00000 -0.00096 -0.00111 0.02284 D61 -1.78601 -0.00478 0.00000 -0.04159 -0.03931 -1.82533 D62 1.95192 0.00318 0.00000 0.02286 0.02293 1.97485 D63 -0.02013 0.00025 0.00000 0.00262 0.00252 -0.01761 D64 -2.35596 0.01251 0.00000 0.06516 0.06386 -2.29210 D65 -1.98828 -0.00245 0.00000 -0.01653 -0.01675 -2.00503 D66 -0.02014 0.00024 0.00000 0.00261 0.00252 -0.01761 D67 2.30825 -0.01170 0.00000 -0.05779 -0.05686 2.25139 D68 0.02668 -0.00032 0.00000 -0.00342 -0.00330 0.02338 D69 -1.92027 0.00264 0.00000 0.01503 0.01513 -1.90514 D70 -0.01933 0.00284 0.00000 0.01880 0.01875 -0.00058 D71 3.10165 -0.00621 0.00000 -0.05973 -0.05944 3.04221 D72 1.33997 0.00000 0.00000 -0.00071 -0.00070 1.33927 D73 -3.04227 0.00020 0.00000 0.00306 0.00292 -3.03935 D74 0.07871 -0.00885 0.00000 -0.07547 -0.07528 0.00344 D75 0.03005 -0.00373 0.00000 -0.02664 -0.02661 0.00345 D76 3.07829 -0.00158 0.00000 -0.01420 -0.01410 3.06419 D77 -0.08628 0.00013 0.00000 0.00481 0.00476 -0.08152 D78 1.81590 -0.00316 0.00000 -0.01164 -0.01165 1.80425 D79 -1.45693 -0.01140 0.00000 -0.08904 -0.08893 -1.54586 D80 -1.90085 0.00245 0.00000 0.01279 0.01274 -1.88811 D81 0.00133 -0.00083 0.00000 -0.00366 -0.00367 -0.00234 D82 3.01168 -0.00907 0.00000 -0.08105 -0.08094 2.93074 D83 1.26230 0.01197 0.00000 0.09505 0.09511 1.35741 D84 -3.11871 0.00868 0.00000 0.07860 0.07870 -3.04001 D85 -0.10836 0.00044 0.00000 0.00121 0.00143 -0.10693 D86 2.01701 -0.00447 0.00000 -0.02540 -0.02547 1.99155 D87 -1.22392 -0.00225 0.00000 -0.01260 -0.01268 -1.23660 D88 0.01723 -0.00146 0.00000 -0.01278 -0.01269 0.00454 D89 3.05948 0.00076 0.00000 0.00002 0.00010 3.05958 D90 -3.00100 0.00617 0.00000 0.05987 0.05984 -2.94116 D91 0.04125 0.00839 0.00000 0.07266 0.07263 0.11388 D92 -0.02944 0.00325 0.00000 0.02460 0.02449 -0.00494 D93 -3.09127 0.00134 0.00000 0.01391 0.01387 -3.07739 Item Value Threshold Converged? Maximum Force 0.037488 0.000015 NO RMS Force 0.005629 0.000010 NO Maximum Displacement 0.138980 0.000060 NO RMS Displacement 0.027525 0.000040 NO Predicted change in Energy=-2.793511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373086 -0.094768 0.583215 2 6 0 -0.635540 -1.058042 1.286688 3 6 0 0.684629 -1.260889 0.918548 4 6 0 1.195092 -0.477099 -0.129495 5 6 0 0.788752 0.968827 -0.145773 6 6 0 -0.670511 1.182999 0.229235 7 1 0 -2.433013 0.012675 0.874379 8 1 0 -1.103867 -1.656348 2.082266 9 1 0 1.305759 -2.023927 1.410205 10 1 0 2.244781 -0.667551 -0.416780 11 1 0 1.674613 1.599085 0.082861 12 1 0 -0.891572 1.449903 -0.863270 13 1 0 0.539012 1.265861 -1.224507 14 1 0 -1.133681 2.023699 0.788690 15 6 0 -1.999562 -2.281180 -0.990820 16 6 0 -1.369578 -0.996386 -1.367031 17 6 0 -0.008044 -1.256708 -1.664727 18 6 0 0.188970 -2.720297 -1.462325 19 1 0 -1.916162 -0.057392 -1.482429 20 1 0 0.721922 -0.604917 -2.144539 21 8 0 -1.027752 -3.302077 -1.062395 22 8 0 1.122489 -3.486681 -1.640128 23 8 0 -3.137301 -2.642427 -0.735906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402406 0.000000 3 C 2.388823 1.385468 0.000000 4 C 2.692521 2.386270 1.404740 0.000000 5 C 2.517181 2.861599 2.472904 1.502025 0.000000 6 C 1.500534 2.478244 2.878219 2.522913 1.521824 7 H 1.104431 2.132450 3.368028 3.796155 3.512080 8 H 2.181321 1.100111 2.170103 3.401136 3.929085 9 H 3.403201 2.171827 1.099889 2.185315 3.412469 10 H 3.796976 3.369055 2.137574 1.104830 2.207079 11 H 3.522494 3.721066 3.139728 2.141396 1.110968 12 H 2.170296 3.313255 3.606616 2.933587 1.889371 13 H 2.962311 3.617485 3.316377 2.160418 1.146414 14 H 2.141831 3.161214 3.756546 3.538395 2.383637 15 C 2.765946 2.922955 3.448415 3.768608 4.364784 16 C 2.148578 2.754058 3.084413 2.894596 3.164161 17 C 2.875185 3.023917 2.674533 2.100539 2.809823 18 C 3.676636 3.316622 2.836213 2.796543 3.962660 19 H 2.136168 3.210810 3.738611 3.418551 3.186900 20 H 3.477061 3.717707 3.132762 2.073797 2.544838 21 O 3.621342 3.272264 3.320065 3.713737 4.730803 22 O 4.761955 4.189893 3.419458 3.368214 4.711265 23 O 3.367952 3.586080 4.387826 4.881189 5.366870 6 7 8 9 10 6 C 0.000000 7 H 2.211850 0.000000 8 H 3.418100 2.451786 0.000000 9 H 3.947747 4.291070 2.528454 0.000000 10 H 3.512947 4.900159 4.293762 2.461584 0.000000 11 H 2.386244 4.473901 4.723920 3.876095 2.390056 12 H 1.146156 2.731499 4.286029 4.697281 3.810468 13 H 1.892928 3.848211 4.708832 4.283960 2.701879 14 H 1.110987 2.395793 3.900894 4.766595 4.484416 15 C 3.905822 2.988079 3.261371 4.093440 4.576873 16 C 2.790426 2.678249 3.521903 3.990778 3.751626 17 C 3.158817 3.733479 3.924347 3.430731 2.641911 18 C 4.340023 4.450181 3.920145 3.159680 3.087602 19 H 2.453571 2.413832 3.990430 4.755562 4.338357 20 H 3.281816 4.410091 4.722806 3.871778 2.303947 21 O 4.681008 4.088206 3.550086 3.632175 4.250531 22 O 5.339969 5.586576 4.707759 3.387885 3.271637 23 O 4.653002 3.184118 3.612381 4.972838 5.741844 11 12 13 14 15 11 H 0.000000 12 H 2.739110 0.000000 13 H 1.763474 1.486920 0.000000 14 H 2.926603 1.765455 2.724918 0.000000 15 C 5.450579 3.894213 4.368120 4.737974 0.000000 16 C 4.255086 2.542950 2.963240 3.718023 1.479564 17 C 3.747126 2.957819 2.618476 4.248221 2.338769 18 C 4.822011 4.349368 4.008559 5.414976 2.281406 19 H 4.252966 1.924859 2.800964 3.178238 2.279006 20 H 3.275142 2.909862 2.092779 4.353931 3.398148 21 O 5.712773 4.758099 4.831882 5.639293 1.411300 22 O 5.398013 5.387932 4.806229 6.430688 3.409111 23 O 6.466477 4.669763 5.387831 5.302039 1.220627 16 17 18 19 20 16 C 0.000000 17 C 1.417803 0.000000 18 C 2.325945 1.490595 0.000000 19 H 1.092603 2.261085 3.394561 0.000000 20 H 2.265423 1.089909 2.285670 2.774466 0.000000 21 O 2.350714 2.363503 1.406707 3.390233 3.392207 22 O 3.533631 2.500298 1.220826 4.584571 2.952871 23 O 2.496520 3.546150 3.405558 2.954807 4.585772 21 22 23 21 O 0.000000 22 O 2.234142 0.000000 23 O 2.234262 4.435785 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 -1.199883 -1.345206 0.365138 2 6 0 -0.818851 -0.582246 1.478444 3 6 0 -0.880137 0.797705 1.371206 4 6 0 -1.331233 1.335854 0.154570 5 6 0 -2.487690 0.636610 -0.500979 6 6 0 -2.399259 -0.879743 -0.407159 7 1 0 -1.100050 -2.440092 0.470138 8 1 0 -0.450411 -1.067013 2.394684 9 1 0 -0.564585 1.451173 2.197743 10 1 0 -1.356183 2.438288 0.086257 11 1 0 -3.382338 1.293964 -0.459261 12 1 0 -2.168111 -0.915934 -1.529181 13 1 0 -2.280090 0.563595 -1.626073 14 1 0 -3.217298 -1.623539 -0.298192 15 6 0 1.494220 -1.129270 -0.222771 16 6 0 0.317571 -0.729740 -1.025878 17 6 0 0.269244 0.687156 -1.041226 18 6 0 1.432227 1.151273 -0.232561 19 1 0 -0.313986 -1.430749 -1.576791 20 1 0 -0.337941 1.342184 -1.665859 21 8 0 2.145979 0.034400 0.238586 22 8 0 1.909167 2.245520 0.023501 23 8 0 2.044071 -2.188200 0.034643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666783 0.8551633 0.6476707 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.1638741379 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=899243. SCF Done: E(RAM1) = 0.217639939007E-01 A.U. after 14 cycles Convg = 0.7037D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=3.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.34D-02 Max=2.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.42D-03 Max=8.07D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.66D-03 Max=2.64D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.48D-04 Max=5.24D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.53D-05 Max=8.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.66D-05 Max=2.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.29D-06 Max=6.27D-05 LinEq1: Iter= 8 NonCon= 52 RMS=9.21D-07 Max=1.47D-05 LinEq1: Iter= 9 NonCon= 10 RMS=1.66D-07 Max=1.94D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.97D-08 Max=3.38D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.87D-09 Max=5.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.47 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 0.006993896 0.008743959 0.028478788 2 6 -0.000977301 0.000719945 0.004493584 3 6 0.003045149 0.001310810 0.004657511 4 6 0.008804866 0.007869212 0.031754185 5 6 -0.005436259 -0.008790499 -0.032824675 6 6 -0.010959230 -0.010058440 -0.026427287 7 1 -0.002749690 -0.001066762 -0.008801332 8 1 -0.001545747 -0.003659115 -0.003558106 9 1 -0.001565390 -0.003705480 -0.003659021 10 1 -0.002429779 -0.001788977 -0.008541896 11 1 -0.008878999 0.004623349 0.020805717 12 1 -0.040932004 0.008527883 0.010321354 13 1 0.041011306 -0.003911389 -0.011235943 14 1 0.018431064 0.001088303 0.013244326 15 6 -0.002746629 -0.004148057 -0.014171999 16 6 0.012857222 0.011414131 0.022169856 17 6 -0.001590270 0.005094185 0.017706516 18 6 -0.001043598 -0.000760224 -0.013339277 19 1 -0.006735647 -0.007479246 -0.020569398 20 1 -0.005614013 -0.005434022 -0.021143161 21 8 0.000742948 0.000639359 0.003505423 22 8 0.000893571 0.000101245 0.003097471 23 8 0.000424533 0.000669830 0.004037365 ------------------------------------------------------------------- Cartesian Forces: Max 0.041011306 RMS 0.013079274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030332101 RMS 0.004469955 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. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07811 0.00137 0.00339 0.00618 0.00828 Eigenvalues --- 0.01127 0.01208 0.01283 0.01681 0.01790 Eigenvalues --- 0.02124 0.02258 0.02508 0.02536 0.02976 Eigenvalues --- 0.03122 0.03186 0.03237 0.03458 0.03642 Eigenvalues --- 0.03781 0.04295 0.04632 0.04811 0.05152 Eigenvalues --- 0.05233 0.05802 0.06398 0.06878 0.07684 Eigenvalues --- 0.08073 0.10204 0.10555 0.11208 0.11319 Eigenvalues --- 0.12161 0.14648 0.15444 0.16769 0.21914 Eigenvalues --- 0.22060 0.26110 0.29824 0.31201 0.33900 Eigenvalues --- 0.34280 0.34567 0.34849 0.35213 0.35493 Eigenvalues --- 0.36150 0.37059 0.38039 0.38121 0.39281 Eigenvalues --- 0.39966 0.43283 0.49910 0.51322 0.60029 Eigenvalues --- 0.66576 1.17437 1.18330 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D79 D82 1 -0.57980 -0.53234 0.15832 -0.13764 -0.13759 R7 R1 R5 D83 D29 1 0.13551 0.13132 -0.12972 0.12742 0.12262 RFO step: Lambda0=4.795423528D-04 Lambda=-4.53524188D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.02572019 RMS(Int)= 0.00250851 Iteration 2 RMS(Cart)= 0.00168500 RMS(Int)= 0.00058372 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00058372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65016 0.00138 0.00000 0.00116 0.00096 2.65112 R2 2.83560 -0.00249 0.00000 -0.00828 -0.00811 2.82749 R3 2.08707 0.00021 0.00000 -0.00031 -0.00031 2.08677 R4 4.06022 0.00779 0.00000 0.00363 0.00368 4.06391 R5 2.61815 0.00016 0.00000 -0.00013 -0.00055 2.61760 R6 2.07891 0.00007 0.00000 0.00008 0.00008 2.07899 R7 2.65457 0.00147 0.00000 0.00105 0.00087 2.65544 R8 2.07849 0.00005 0.00000 -0.00003 -0.00003 2.07846 R9 2.83842 -0.00271 0.00000 -0.00902 -0.00887 2.82955 R10 2.08783 0.00022 0.00000 -0.00038 -0.00038 2.08745 R11 3.96944 0.00971 0.00000 0.00649 0.00644 3.97589 R12 2.87583 0.00155 0.00000 -0.00385 -0.00365 2.87218 R13 2.09943 -0.00018 0.00000 0.00165 0.00165 2.10108 R14 2.16641 0.00084 0.00000 -0.00773 -0.00774 2.15867 R15 2.16592 0.00076 0.00000 -0.00793 -0.00795 2.15797 R16 2.09946 -0.00019 0.00000 0.00164 0.00164 2.10110 R17 2.80987 0.03033 0.00000 0.23367 0.23390 3.04377 R18 2.79597 0.00146 0.00000 0.00326 0.00333 2.79930 R19 2.66697 0.00013 0.00000 -0.00018 -0.00038 2.66659 R20 2.30665 0.00025 0.00000 0.00014 0.00014 2.30679 R21 2.67926 -0.00242 0.00000 -0.00014 0.00011 2.67937 R22 2.06472 -0.00089 0.00000 -0.00138 -0.00138 2.06334 R23 2.81682 -0.00091 0.00000 -0.00180 -0.00173 2.81509 R24 2.05963 0.00230 0.00000 0.00366 0.00366 2.06329 R25 2.65829 0.00016 0.00000 0.00122 0.00102 2.65931 R26 2.30703 0.00017 0.00000 -0.00002 -0.00002 2.30701 A1 2.04541 0.00367 0.00000 0.01615 0.01606 2.06146 A2 2.02562 -0.00088 0.00000 0.00328 0.00285 2.02846 A3 1.73779 -0.00140 0.00000 -0.01220 -0.01192 1.72587 A4 2.01385 0.00074 0.00000 0.00525 0.00494 2.01879 A5 1.71373 -0.00380 0.00000 -0.02040 -0.02050 1.69323 A6 1.85635 -0.00009 0.00000 -0.00502 -0.00490 1.85145 A7 2.05828 -0.00012 0.00000 0.00116 0.00107 2.05935 A8 2.10881 -0.00008 0.00000 -0.00234 -0.00234 2.10648 A9 2.11552 0.00017 0.00000 0.00076 0.00077 2.11628 A10 2.05196 -0.00044 0.00000 0.00056 0.00047 2.05243 A11 2.11870 0.00034 0.00000 0.00124 0.00123 2.11993 A12 2.11224 0.00008 0.00000 -0.00216 -0.00218 2.11006 A13 2.03409 0.00389 0.00000 0.01750 0.01744 2.05153 A14 2.02981 -0.00068 0.00000 0.00406 0.00364 2.03345 A15 1.70123 -0.00077 0.00000 -0.00544 -0.00518 1.69605 A16 2.00441 0.00047 0.00000 0.00449 0.00407 2.00848 A17 1.76645 -0.00377 0.00000 -0.02228 -0.02237 1.74409 A18 1.86519 -0.00076 0.00000 -0.01041 -0.01030 1.85490 A19 1.97383 0.00019 0.00000 0.00323 0.00293 1.97676 A20 1.90517 0.00566 0.00000 0.02386 0.02163 1.92680 A21 1.89500 -0.00088 0.00000 0.00053 -0.00032 1.89468 A22 2.25757 -0.01046 0.00000 -0.07093 -0.07141 2.18616 A23 1.55732 0.00678 0.00000 0.05552 0.05576 1.61308 A24 1.79298 0.00055 0.00000 0.01083 0.01285 1.80584 A25 1.96845 0.00007 0.00000 0.00279 0.00259 1.97105 A26 1.91012 -0.00104 0.00000 -0.00136 -0.00202 1.90810 A27 1.90751 0.00570 0.00000 0.02416 0.02223 1.92974 A28 1.55362 0.00652 0.00000 0.05408 0.05425 1.60788 A29 2.25279 -0.01017 0.00000 -0.06865 -0.06902 2.18378 A30 1.79607 0.00036 0.00000 0.00841 0.01015 1.80621 A31 1.58798 -0.00651 0.00000 -0.05412 -0.05433 1.53365 A32 1.58386 -0.00678 0.00000 -0.05537 -0.05558 1.52828 A33 1.89870 -0.00013 0.00000 0.00101 0.00112 1.89982 A34 2.35600 0.00037 0.00000 0.00003 -0.00007 2.35593 A35 2.02455 -0.00008 0.00000 0.00016 0.00007 2.02461 A36 1.70409 -0.00128 0.00000 -0.00182 -0.00165 1.70244 A37 1.84336 0.00092 0.00000 0.00692 0.00675 1.85011 A38 1.30198 0.00699 0.00000 0.05944 0.05948 1.36147 A39 1.87847 -0.00087 0.00000 -0.00349 -0.00368 1.87479 A40 2.16534 -0.00085 0.00000 -0.00553 -0.00673 2.15861 A41 2.23448 0.00093 0.00000 0.00139 -0.00020 2.23428 A42 1.90544 -0.00163 0.00000 -0.00619 -0.00635 1.89909 A43 1.76142 -0.00208 0.00000 -0.00738 -0.00722 1.75420 A44 1.28303 0.00858 0.00000 0.06894 0.06927 1.35230 A45 1.85323 0.00177 0.00000 0.00388 0.00373 1.85696 A46 2.24696 -0.00110 0.00000 -0.00758 -0.00878 2.23817 A47 2.16331 -0.00206 0.00000 -0.01033 -0.01147 2.15184 A48 1.90749 -0.00074 0.00000 -0.00169 -0.00158 1.90590 A49 2.34294 0.00101 0.00000 0.00327 0.00318 2.34612 A50 2.02993 -0.00015 0.00000 -0.00072 -0.00080 2.02913 A51 1.88688 -0.00002 0.00000 0.00039 0.00020 1.88708 D1 -0.70560 0.00528 0.00000 0.03124 0.03150 -0.67410 D2 2.47196 0.00602 0.00000 0.04466 0.04481 2.51677 D3 3.09963 -0.00012 0.00000 -0.00662 -0.00646 3.09316 D4 -0.00600 0.00061 0.00000 0.00680 0.00685 0.00084 D5 1.11685 0.00119 0.00000 0.00541 0.00541 1.12227 D6 -1.98877 0.00192 0.00000 0.01884 0.01872 -1.97005 D7 0.64700 -0.00444 0.00000 -0.02463 -0.02498 0.62203 D8 2.34667 0.00266 0.00000 0.03860 0.03837 2.38504 D9 -1.98183 0.00552 0.00000 0.06044 0.06119 -1.92064 D10 3.12938 0.00031 0.00000 0.01220 0.01196 3.14134 D11 -1.45414 0.00741 0.00000 0.07543 0.07531 -1.37883 D12 0.50054 0.01027 0.00000 0.09727 0.09814 0.59868 D13 -1.18965 -0.00171 0.00000 -0.00347 -0.00372 -1.19338 D14 0.51001 0.00539 0.00000 0.05975 0.05963 0.56964 D15 2.46470 0.00825 0.00000 0.08159 0.08245 2.54714 D16 1.00716 -0.00212 0.00000 -0.01041 -0.01060 0.99655 D17 -0.92628 -0.00097 0.00000 -0.00777 -0.00777 -0.93405 D18 -3.12376 -0.00284 0.00000 -0.01693 -0.01719 -3.14095 D19 3.09288 0.00032 0.00000 -0.00229 -0.00220 3.09068 D20 1.15944 0.00147 0.00000 0.00035 0.00063 1.16008 D21 -1.03804 -0.00041 0.00000 -0.00881 -0.00879 -1.04682 D22 -1.10323 -0.00050 0.00000 -0.00677 -0.00677 -1.11001 D23 -3.03667 0.00065 0.00000 -0.00413 -0.00394 -3.04061 D24 1.04903 -0.00122 0.00000 -0.01329 -0.01336 1.03567 D25 0.00870 -0.00023 0.00000 -0.00266 -0.00266 0.00605 D26 -3.10731 0.00074 0.00000 0.01359 0.01349 -3.09382 D27 3.11419 -0.00097 0.00000 -0.01620 -0.01611 3.09808 D28 -0.00183 0.00000 0.00000 0.00005 0.00004 -0.00179 D29 0.70751 -0.00500 0.00000 -0.02894 -0.02919 0.67832 D30 -3.12480 0.00026 0.00000 0.00879 0.00861 -3.11620 D31 -1.15199 -0.00133 0.00000 -0.00517 -0.00524 -1.15723 D32 -2.45956 -0.00596 0.00000 -0.04507 -0.04519 -2.50475 D33 -0.00869 -0.00070 0.00000 -0.00734 -0.00740 -0.01608 D34 1.96412 -0.00229 0.00000 -0.02131 -0.02124 1.94288 D35 -0.70064 0.00486 0.00000 0.03038 0.03076 -0.66988 D36 1.94144 -0.00565 0.00000 -0.06010 -0.06107 1.88038 D37 -2.39961 -0.00264 0.00000 -0.03534 -0.03511 -2.43473 D38 3.12173 0.00016 0.00000 -0.00653 -0.00623 3.11549 D39 -0.51938 -0.01035 0.00000 -0.09701 -0.09806 -0.61744 D40 1.42275 -0.00734 0.00000 -0.07225 -0.07210 1.35065 D41 1.11998 0.00312 0.00000 0.01723 0.01747 1.13745 D42 -2.52113 -0.00739 0.00000 -0.07325 -0.07436 -2.59548 D43 -0.57900 -0.00438 0.00000 -0.04848 -0.04840 -0.62740 D44 1.07456 0.00084 0.00000 -0.00209 -0.00205 1.07251 D45 -0.87268 0.00037 0.00000 -0.00096 -0.00082 -0.87350 D46 -3.00919 0.00170 0.00000 0.00534 0.00551 -3.00368 D47 -1.00317 -0.00204 0.00000 -0.01307 -0.01319 -1.01636 D48 -2.95040 -0.00252 0.00000 -0.01194 -0.01197 -2.96237 D49 1.19627 -0.00119 0.00000 -0.00564 -0.00564 1.19063 D50 -3.10645 -0.00049 0.00000 -0.00341 -0.00358 -3.11003 D51 1.22950 -0.00096 0.00000 -0.00228 -0.00236 1.22715 D52 -0.90701 0.00037 0.00000 0.00401 0.00397 -0.90304 D53 0.03700 -0.00042 0.00000 -0.00468 -0.00471 0.03229 D54 -1.89549 -0.00217 0.00000 -0.02752 -0.02773 -1.92322 D55 2.53953 -0.00595 0.00000 -0.06926 -0.06708 2.47245 D56 -2.47956 0.00587 0.00000 0.06701 0.06463 -2.41493 D57 1.87113 0.00411 0.00000 0.04417 0.04162 1.91275 D58 0.02296 0.00033 0.00000 0.00244 0.00227 0.02522 D59 1.95534 0.00169 0.00000 0.02126 0.02128 1.97662 D60 0.02284 -0.00007 0.00000 -0.00158 -0.00174 0.02111 D61 -1.82533 -0.00385 0.00000 -0.04331 -0.04109 -1.86641 D62 1.97485 0.00278 0.00000 0.02637 0.02674 2.00159 D63 -0.01761 0.00024 0.00000 0.00275 0.00264 -0.01497 D64 -2.29210 0.00909 0.00000 0.05880 0.05752 -2.23458 D65 -2.00503 -0.00216 0.00000 -0.02051 -0.02103 -2.02606 D66 -0.01761 0.00024 0.00000 0.00275 0.00265 -0.01497 D67 2.25139 -0.00842 0.00000 -0.05181 -0.05089 2.20050 D68 0.02338 -0.00031 0.00000 -0.00360 -0.00346 0.01992 D69 -1.90514 0.00196 0.00000 0.01082 0.01095 -1.89419 D70 -0.00058 0.00225 0.00000 0.01671 0.01667 0.01609 D71 3.04221 -0.00565 0.00000 -0.05988 -0.05961 2.98260 D72 1.33927 -0.00015 0.00000 -0.00482 -0.00478 1.33449 D73 -3.03935 0.00014 0.00000 0.00107 0.00094 -3.03841 D74 0.00344 -0.00776 0.00000 -0.07552 -0.07534 -0.07190 D75 0.00345 -0.00306 0.00000 -0.02415 -0.02409 -0.02064 D76 3.06419 -0.00137 0.00000 -0.01187 -0.01174 3.05245 D77 -0.08152 0.00029 0.00000 0.00574 0.00572 -0.07580 D78 1.80425 -0.00195 0.00000 -0.00346 -0.00345 1.80080 D79 -1.54586 -0.00940 0.00000 -0.07774 -0.07760 -1.62346 D80 -1.88811 0.00166 0.00000 0.00630 0.00625 -1.88186 D81 -0.00234 -0.00057 0.00000 -0.00290 -0.00291 -0.00525 D82 2.93074 -0.00802 0.00000 -0.07718 -0.07707 2.85367 D83 1.35741 0.01011 0.00000 0.08739 0.08737 1.44478 D84 -3.04001 0.00788 0.00000 0.07818 0.07821 -2.96180 D85 -0.10693 0.00042 0.00000 0.00391 0.00405 -0.10288 D86 1.99155 -0.00332 0.00000 -0.02034 -0.02043 1.97112 D87 -1.23660 -0.00156 0.00000 -0.00730 -0.00738 -1.24398 D88 0.00454 -0.00130 0.00000 -0.01190 -0.01183 -0.00728 D89 3.05958 0.00047 0.00000 0.00113 0.00123 3.06081 D90 -2.94116 0.00559 0.00000 0.05758 0.05747 -2.88369 D91 0.11388 0.00736 0.00000 0.07061 0.07052 0.18440 D92 -0.00494 0.00271 0.00000 0.02245 0.02234 0.01740 D93 -3.07739 0.00124 0.00000 0.01180 0.01171 -3.06568 Item Value Threshold Converged? Maximum Force 0.030332 0.000015 NO RMS Force 0.004470 0.000010 NO Maximum Displacement 0.143238 0.000060 NO RMS Displacement 0.026208 0.000040 NO Predicted change in Energy=-2.362594D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372747 -0.085952 0.595219 2 6 0 -0.641204 -1.061978 1.288312 3 6 0 0.678742 -1.267355 0.921874 4 6 0 1.196564 -0.475648 -0.117184 5 6 0 0.782507 0.962531 -0.164121 6 6 0 -0.673468 1.180582 0.213587 7 1 0 -2.434690 0.020691 0.878621 8 1 0 -1.119763 -1.675534 2.066046 9 1 0 1.291477 -2.047835 1.396356 10 1 0 2.243100 -0.671400 -0.411544 11 1 0 1.628404 1.619269 0.134794 12 1 0 -0.953894 1.459052 -0.857797 13 1 0 0.593621 1.251107 -1.253131 14 1 0 -1.057882 2.034743 0.812636 15 6 0 -1.989546 -2.277232 -0.977437 16 6 0 -1.364906 -0.988684 -1.356646 17 6 0 -0.004947 -1.249650 -1.661170 18 6 0 0.198679 -2.711183 -1.457188 19 1 0 -1.929452 -0.070948 -1.533373 20 1 0 0.699491 -0.616452 -2.204272 21 8 0 -1.010925 -3.292294 -1.033506 22 8 0 1.132126 -3.477184 -1.636930 23 8 0 -3.124937 -2.642287 -0.717183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402912 0.000000 3 C 2.389775 1.385177 0.000000 4 C 2.694577 2.386754 1.405198 0.000000 5 C 2.514168 2.869696 2.482447 1.497333 0.000000 6 C 1.496244 2.486996 2.884881 2.519827 1.519893 7 H 1.104269 2.134622 3.369628 3.797892 3.510660 8 H 2.180391 1.100154 2.170337 3.401704 3.943560 9 H 3.404246 2.172289 1.099875 2.184395 3.428767 10 H 3.798773 3.370649 2.140183 1.104628 2.205511 11 H 3.482339 3.697406 3.139100 2.153754 1.111844 12 H 2.161881 3.325530 3.642255 2.985975 1.934634 13 H 3.011765 3.651587 3.328745 2.153045 1.142320 14 H 2.154938 3.160628 3.732512 3.499880 2.343230 15 C 2.766838 2.903186 3.427389 3.759925 4.340717 16 C 2.150526 2.743159 3.073403 2.891470 3.136995 17 C 2.883810 3.023159 2.672052 2.103949 2.784777 18 C 3.684236 3.311050 2.824010 2.790878 3.938153 19 H 2.200239 3.256323 3.776547 3.455627 3.208996 20 H 3.523174 3.767506 3.193257 2.150080 2.581142 21 O 3.614456 3.240655 3.283118 3.694069 4.698485 22 O 4.770465 4.187477 3.411213 3.364966 4.690679 23 O 3.365623 3.562067 4.364049 4.871314 5.344971 6 7 8 9 10 6 C 0.000000 7 H 2.211226 0.000000 8 H 3.433393 2.452792 0.000000 9 H 3.960129 4.293153 2.530053 0.000000 10 H 3.510982 4.901554 4.295997 2.463466 0.000000 11 H 2.344625 4.429160 4.705091 3.892648 2.433824 12 H 1.141949 2.697552 4.289755 4.735098 3.867653 13 H 1.939523 3.902429 4.745297 4.288333 2.669285 14 H 1.111856 2.440565 3.916762 4.746331 4.440530 15 C 3.886783 2.987231 3.222011 4.056184 4.562261 16 C 2.765761 2.675760 3.499526 3.969532 3.743206 17 C 3.141284 3.737372 3.913609 3.415594 2.636220 18 C 4.324115 4.455756 3.901799 3.126812 3.071440 19 H 2.489116 2.466045 4.023197 4.781818 4.362251 20 H 3.310649 4.442214 4.760983 3.919672 2.366352 21 O 4.655721 4.081569 3.497568 3.571269 4.224287 22 O 5.327229 5.593326 4.693504 3.356971 3.257032 23 O 4.635771 3.180328 3.563945 4.932052 5.726573 11 12 13 14 15 11 H 0.000000 12 H 2.771131 0.000000 13 H 1.769931 1.610693 0.000000 14 H 2.801468 1.769909 2.758430 0.000000 15 C 5.432250 3.879009 4.381545 4.760828 0.000000 16 C 4.240957 2.531639 2.977114 3.733786 1.481327 17 C 3.758194 2.980432 2.603568 4.244481 2.337102 18 C 4.830252 4.367901 3.987150 5.408776 2.281842 19 H 4.277611 1.936238 2.862213 3.270677 2.276042 20 H 3.366387 2.975634 2.098490 4.383940 3.390314 21 O 5.696879 4.754936 4.823411 5.638064 1.411097 22 O 5.418406 5.415252 4.774309 6.416996 3.408762 23 O 6.440573 4.642649 5.410493 5.337385 1.220701 16 17 18 19 20 16 C 0.000000 17 C 1.417859 0.000000 18 C 2.328499 1.489682 0.000000 19 H 1.091872 2.260396 3.391989 0.000000 20 H 2.262467 1.091848 2.279659 2.767494 0.000000 21 O 2.352943 2.361852 1.407244 3.386832 3.384722 22 O 3.536433 2.501086 1.220815 4.581095 2.948361 23 O 2.498205 3.544699 3.405698 2.950786 4.576209 21 22 23 21 O 0.000000 22 O 2.234049 0.000000 23 O 2.234193 4.434589 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 -1.214006 -1.344737 0.368265 2 6 0 -0.805203 -0.590525 1.478313 3 6 0 -0.856303 0.790258 1.380625 4 6 0 -1.322742 1.340684 0.174786 5 6 0 -2.467013 0.653088 -0.503346 6 6 0 -2.393401 -0.862511 -0.416101 7 1 0 -1.116698 -2.440836 0.460507 8 1 0 -0.412122 -1.084859 2.379123 9 1 0 -0.507917 1.436971 2.199230 10 1 0 -1.332634 2.443207 0.107341 11 1 0 -3.395207 1.257285 -0.405378 12 1 0 -2.169988 -0.958344 -1.531874 13 1 0 -2.271613 0.646215 -1.628809 14 1 0 -3.264110 -1.537692 -0.267030 15 6 0 1.479386 -1.133634 -0.228782 16 6 0 0.300352 -0.727745 -1.028446 17 6 0 0.264774 0.689595 -1.042785 18 6 0 1.430859 1.147678 -0.236834 19 1 0 -0.292401 -1.421388 -1.628186 20 1 0 -0.294627 1.344788 -1.713549 21 8 0 2.128490 0.025419 0.247092 22 8 0 1.916741 2.237787 0.020013 23 8 0 2.024407 -2.195489 0.027202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2642782 0.8606415 0.6517782 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4260570950 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=899243. SCF Done: E(RAM1) = -0.186057367250E-02 A.U. after 14 cycles Convg = 0.6243D-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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.62D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.28D-02 Max=2.62D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.22D-03 Max=8.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.56D-03 Max=2.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.30D-04 Max=5.35D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.32D-05 Max=7.10D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.50D-05 Max=2.24D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.93D-06 Max=5.91D-05 LinEq1: Iter= 8 NonCon= 52 RMS=8.27D-07 Max=1.46D-05 LinEq1: Iter= 9 NonCon= 10 RMS=1.55D-07 Max=2.18D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.99D-08 Max=3.84D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=5.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.23 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 0.004757825 0.005690639 0.022727362 2 6 -0.000994101 0.001794092 0.004174027 3 6 0.003070547 0.002326681 0.003929588 4 6 0.007535225 0.004416868 0.024713539 5 6 -0.005698556 -0.005427842 -0.027999350 6 6 -0.007982011 -0.006836960 -0.023579251 7 1 -0.002427584 -0.000787011 -0.008332864 8 1 -0.001245064 -0.003081539 -0.003121383 9 1 -0.001433562 -0.003091240 -0.003143618 10 1 -0.002366551 -0.001539974 -0.007893299 11 1 -0.007453021 0.002093489 0.016927976 12 1 -0.032084535 0.007624219 0.009351732 13 1 0.032654977 -0.002778825 -0.007770972 14 1 0.014831918 -0.000914091 0.011010845 15 6 -0.002039834 -0.003299706 -0.011641198 16 6 0.009389482 0.009213786 0.020240528 17 6 0.002164456 0.006649208 0.015010385 18 6 -0.001641346 -0.001178182 -0.010746929 19 1 -0.005095668 -0.006824301 -0.016448421 20 1 -0.005616389 -0.005356276 -0.015678593 21 8 0.000400478 0.000377280 0.002110889 22 8 0.000845153 0.000241731 0.002663294 23 8 0.000428162 0.000687954 0.003495714 ------------------------------------------------------------------- Cartesian Forces: Max 0.032654977 RMS 0.010639747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023519673 RMS 0.003464457 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. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07821 0.00133 0.00379 0.00645 0.00833 Eigenvalues --- 0.01121 0.01203 0.01278 0.01708 0.01811 Eigenvalues --- 0.02283 0.02368 0.02510 0.02555 0.02972 Eigenvalues --- 0.03169 0.03203 0.03286 0.03454 0.03741 Eigenvalues --- 0.03820 0.04285 0.04680 0.04825 0.05063 Eigenvalues --- 0.05230 0.05827 0.06287 0.06848 0.07453 Eigenvalues --- 0.08173 0.10324 0.10621 0.11211 0.11325 Eigenvalues --- 0.12152 0.14640 0.15573 0.16769 0.22707 Eigenvalues --- 0.22932 0.26464 0.29993 0.31578 0.33917 Eigenvalues --- 0.34408 0.34611 0.34891 0.35258 0.35518 Eigenvalues --- 0.36167 0.37090 0.38189 0.38381 0.39279 Eigenvalues --- 0.39950 0.43719 0.49895 0.51317 0.59929 Eigenvalues --- 0.66621 1.17409 1.18302 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D82 R7 1 -0.58150 -0.53601 0.15911 -0.13831 0.13618 R1 R5 D79 D84 D29 1 0.13208 -0.12923 -0.12875 0.12377 0.12235 RFO step: Lambda0=1.005672936D-04 Lambda=-3.43417206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.02485053 RMS(Int)= 0.00274181 Iteration 2 RMS(Cart)= 0.00184427 RMS(Int)= 0.00054782 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00054781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65112 0.00056 0.00000 -0.00319 -0.00337 2.64775 R2 2.82749 -0.00121 0.00000 -0.00570 -0.00551 2.82198 R3 2.08677 0.00012 0.00000 -0.00064 -0.00064 2.08613 R4 4.06391 0.00460 0.00000 0.01190 0.01191 4.07581 R5 2.61760 0.00050 0.00000 0.00376 0.00337 2.62098 R6 2.07899 0.00005 0.00000 0.00018 0.00018 2.07917 R7 2.65544 0.00057 0.00000 -0.00339 -0.00357 2.65187 R8 2.07846 0.00004 0.00000 0.00016 0.00016 2.07862 R9 2.82955 -0.00129 0.00000 -0.00597 -0.00579 2.82376 R10 2.08745 0.00013 0.00000 -0.00068 -0.00068 2.08676 R11 3.97589 0.00564 0.00000 0.01537 0.01532 3.99120 R12 2.87218 0.00097 0.00000 -0.00319 -0.00265 2.86953 R13 2.10108 0.00012 0.00000 0.00316 0.00316 2.10424 R14 2.15867 0.00021 0.00000 -0.00893 -0.00893 2.14974 R15 2.15797 0.00019 0.00000 -0.00877 -0.00876 2.14921 R16 2.10110 0.00010 0.00000 0.00316 0.00316 2.10426 R17 3.04377 0.02352 0.00000 0.23805 0.23798 3.28174 R18 2.79930 0.00086 0.00000 0.00296 0.00304 2.80234 R19 2.66659 0.00010 0.00000 -0.00030 -0.00050 2.66608 R20 2.30679 0.00014 0.00000 0.00002 0.00002 2.30681 R21 2.67937 -0.00117 0.00000 -0.00281 -0.00263 2.67674 R22 2.06334 -0.00044 0.00000 -0.00067 -0.00067 2.06267 R23 2.81509 -0.00037 0.00000 -0.00015 -0.00009 2.81500 R24 2.06329 0.00107 0.00000 0.00166 0.00166 2.06495 R25 2.65931 0.00018 0.00000 0.00092 0.00070 2.66001 R26 2.30701 0.00010 0.00000 -0.00010 -0.00010 2.30691 A1 2.06146 0.00233 0.00000 0.01382 0.01371 2.07517 A2 2.02846 -0.00025 0.00000 0.00905 0.00857 2.03704 A3 1.72587 -0.00122 0.00000 -0.01406 -0.01383 1.71204 A4 2.01879 0.00048 0.00000 0.00389 0.00336 2.02215 A5 1.69323 -0.00257 0.00000 -0.01887 -0.01887 1.67435 A6 1.85145 -0.00028 0.00000 -0.01058 -0.01049 1.84095 A7 2.05935 0.00001 0.00000 0.00205 0.00197 2.06132 A8 2.10648 -0.00008 0.00000 -0.00109 -0.00113 2.10535 A9 2.11628 0.00003 0.00000 -0.00175 -0.00178 2.11450 A10 2.05243 -0.00014 0.00000 0.00228 0.00218 2.05461 A11 2.11993 0.00012 0.00000 -0.00167 -0.00172 2.11822 A12 2.11006 -0.00002 0.00000 -0.00138 -0.00144 2.10862 A13 2.05153 0.00250 0.00000 0.01517 0.01507 2.06660 A14 2.03345 -0.00014 0.00000 0.00915 0.00869 2.04215 A15 1.69605 -0.00070 0.00000 -0.00763 -0.00742 1.68863 A16 2.00848 0.00034 0.00000 0.00424 0.00359 2.01207 A17 1.74409 -0.00267 0.00000 -0.02209 -0.02207 1.72202 A18 1.85490 -0.00077 0.00000 -0.01479 -0.01472 1.84018 A19 1.97676 0.00016 0.00000 0.00354 0.00319 1.97995 A20 1.92680 0.00302 0.00000 0.00950 0.00716 1.93395 A21 1.89468 -0.00033 0.00000 0.00532 0.00434 1.89902 A22 2.18616 -0.00759 0.00000 -0.06733 -0.06811 2.11805 A23 1.61308 0.00531 0.00000 0.05624 0.05643 1.66951 A24 1.80584 0.00103 0.00000 0.01646 0.01830 1.82414 A25 1.97105 0.00013 0.00000 0.00369 0.00342 1.97447 A26 1.90810 -0.00047 0.00000 0.00283 0.00197 1.91007 A27 1.92974 0.00309 0.00000 0.01009 0.00803 1.93777 A28 1.60788 0.00514 0.00000 0.05599 0.05616 1.66404 A29 2.18378 -0.00737 0.00000 -0.06543 -0.06609 2.11769 A30 1.80621 0.00080 0.00000 0.01380 0.01544 1.82166 A31 1.53365 -0.00515 0.00000 -0.05621 -0.05639 1.47726 A32 1.52828 -0.00529 0.00000 -0.05592 -0.05612 1.47216 A33 1.89982 -0.00003 0.00000 0.00070 0.00085 1.90066 A34 2.35593 0.00015 0.00000 -0.00033 -0.00045 2.35549 A35 2.02461 -0.00001 0.00000 0.00060 0.00050 2.02511 A36 1.70244 -0.00061 0.00000 0.00299 0.00314 1.70557 A37 1.85011 0.00067 0.00000 0.00654 0.00639 1.85650 A38 1.36147 0.00539 0.00000 0.05354 0.05372 1.41518 A39 1.87479 -0.00051 0.00000 -0.00204 -0.00224 1.87255 A40 2.15861 -0.00087 0.00000 -0.00867 -0.00989 2.14872 A41 2.23428 0.00022 0.00000 -0.00247 -0.00386 2.23043 A42 1.89909 -0.00097 0.00000 -0.00485 -0.00501 1.89408 A43 1.75420 -0.00118 0.00000 -0.00257 -0.00243 1.75178 A44 1.35230 0.00649 0.00000 0.06076 0.06109 1.41339 A45 1.85696 0.00094 0.00000 0.00260 0.00249 1.85945 A46 2.23817 -0.00094 0.00000 -0.00818 -0.00917 2.22900 A47 2.15184 -0.00156 0.00000 -0.01227 -0.01335 2.13849 A48 1.90590 -0.00040 0.00000 -0.00109 -0.00097 1.90493 A49 2.34612 0.00056 0.00000 0.00203 0.00194 2.34806 A50 2.02913 -0.00008 0.00000 -0.00022 -0.00031 2.02882 A51 1.88708 -0.00005 0.00000 -0.00060 -0.00076 1.88632 D1 -0.67410 0.00389 0.00000 0.03259 0.03277 -0.64133 D2 2.51677 0.00478 0.00000 0.05078 0.05090 2.56767 D3 3.09316 -0.00033 0.00000 -0.01124 -0.01123 3.08193 D4 0.00084 0.00056 0.00000 0.00695 0.00690 0.00774 D5 1.12227 0.00083 0.00000 0.00624 0.00627 1.12854 D6 -1.97005 0.00172 0.00000 0.02443 0.02440 -1.94565 D7 0.62203 -0.00326 0.00000 -0.02600 -0.02629 0.59574 D8 2.38504 0.00258 0.00000 0.04262 0.04256 2.42760 D9 -1.92064 0.00495 0.00000 0.06623 0.06674 -1.85390 D10 3.14134 0.00067 0.00000 0.01938 0.01913 -3.12271 D11 -1.37883 0.00651 0.00000 0.08800 0.08798 -1.29085 D12 0.59868 0.00888 0.00000 0.11160 0.11216 0.71083 D13 -1.19338 -0.00095 0.00000 -0.00227 -0.00250 -1.19588 D14 0.56964 0.00489 0.00000 0.06635 0.06634 0.63598 D15 2.54714 0.00726 0.00000 0.08996 0.09052 2.63766 D16 0.99655 -0.00136 0.00000 -0.00765 -0.00783 0.98873 D17 -0.93405 -0.00077 0.00000 -0.00816 -0.00817 -0.94222 D18 -3.14095 -0.00204 0.00000 -0.01593 -0.01613 3.12610 D19 3.09068 0.00013 0.00000 -0.00131 -0.00117 3.08952 D20 1.16008 0.00072 0.00000 -0.00182 -0.00151 1.15857 D21 -1.04682 -0.00055 0.00000 -0.00959 -0.00947 -1.05629 D22 -1.11001 -0.00047 0.00000 -0.00784 -0.00785 -1.11786 D23 -3.04061 0.00013 0.00000 -0.00835 -0.00820 -3.04881 D24 1.03567 -0.00115 0.00000 -0.01613 -0.01615 1.01952 D25 0.00605 -0.00020 0.00000 -0.00261 -0.00262 0.00343 D26 -3.09382 0.00091 0.00000 0.01854 0.01846 -3.07535 D27 3.09808 -0.00110 0.00000 -0.02089 -0.02083 3.07725 D28 -0.00179 0.00001 0.00000 0.00027 0.00025 -0.00154 D29 0.67832 -0.00368 0.00000 -0.03067 -0.03085 0.64747 D30 -3.11620 0.00050 0.00000 0.01390 0.01384 -3.10236 D31 -1.15723 -0.00087 0.00000 -0.00478 -0.00485 -1.16208 D32 -2.50475 -0.00478 0.00000 -0.05171 -0.05181 -2.55657 D33 -0.01608 -0.00060 0.00000 -0.00714 -0.00713 -0.02321 D34 1.94288 -0.00196 0.00000 -0.02582 -0.02582 1.91706 D35 -0.66988 0.00370 0.00000 0.03287 0.03315 -0.63673 D36 1.88038 -0.00501 0.00000 -0.06444 -0.06509 1.81529 D37 -2.43473 -0.00240 0.00000 -0.03708 -0.03701 -2.47173 D38 3.11549 -0.00022 0.00000 -0.01280 -0.01256 3.10293 D39 -0.61744 -0.00894 0.00000 -0.11011 -0.11080 -0.72823 D40 1.35065 -0.00633 0.00000 -0.08274 -0.08272 1.26793 D41 1.13745 0.00211 0.00000 0.01580 0.01600 1.15345 D42 -2.59548 -0.00660 0.00000 -0.08151 -0.08224 -2.67772 D43 -0.62740 -0.00400 0.00000 -0.05414 -0.05416 -0.68156 D44 1.07251 0.00032 0.00000 -0.00382 -0.00378 1.06874 D45 -0.87350 0.00013 0.00000 -0.00395 -0.00381 -0.87731 D46 -3.00368 0.00104 0.00000 0.00342 0.00355 -3.00014 D47 -1.01636 -0.00144 0.00000 -0.01217 -0.01234 -1.02870 D48 -2.96237 -0.00164 0.00000 -0.01230 -0.01238 -2.97475 D49 1.19063 -0.00073 0.00000 -0.00492 -0.00502 1.18561 D50 -3.11003 -0.00036 0.00000 -0.00170 -0.00186 -3.11189 D51 1.22715 -0.00056 0.00000 -0.00183 -0.00190 1.22525 D52 -0.90304 0.00035 0.00000 0.00555 0.00546 -0.89758 D53 0.03229 -0.00039 0.00000 -0.00521 -0.00523 0.02706 D54 -1.92322 -0.00232 0.00000 -0.03552 -0.03576 -1.95898 D55 2.47245 -0.00520 0.00000 -0.07728 -0.07535 2.39709 D56 -2.41493 0.00501 0.00000 0.07289 0.07080 -2.34413 D57 1.91275 0.00308 0.00000 0.04258 0.04027 1.95302 D58 0.02522 0.00020 0.00000 0.00082 0.00068 0.02590 D59 1.97662 0.00181 0.00000 0.02835 0.02843 2.00505 D60 0.02111 -0.00012 0.00000 -0.00196 -0.00210 0.01901 D61 -1.86641 -0.00300 0.00000 -0.04372 -0.04169 -1.90811 D62 2.00159 0.00238 0.00000 0.02959 0.03031 2.03190 D63 -0.01497 0.00020 0.00000 0.00262 0.00251 -0.01245 D64 -2.23458 0.00620 0.00000 0.05106 0.04996 -2.18462 D65 -2.02606 -0.00193 0.00000 -0.02462 -0.02547 -2.05153 D66 -0.01497 0.00020 0.00000 0.00263 0.00252 -0.01244 D67 2.20050 -0.00570 0.00000 -0.04478 -0.04396 2.15654 D68 0.01992 -0.00026 0.00000 -0.00343 -0.00330 0.01662 D69 -1.89419 0.00128 0.00000 0.00577 0.00589 -1.88830 D70 0.01609 0.00164 0.00000 0.01344 0.01340 0.02949 D71 2.98260 -0.00478 0.00000 -0.06033 -0.06006 2.92254 D72 1.33449 -0.00032 0.00000 -0.00934 -0.00930 1.32519 D73 -3.03841 0.00004 0.00000 -0.00168 -0.00179 -3.04020 D74 -0.07190 -0.00637 0.00000 -0.07545 -0.07526 -0.14716 D75 -0.02064 -0.00228 0.00000 -0.01954 -0.01946 -0.04010 D76 3.05245 -0.00102 0.00000 -0.00770 -0.00756 3.04489 D77 -0.07580 0.00035 0.00000 0.00666 0.00664 -0.06916 D78 1.80080 -0.00097 0.00000 0.00289 0.00292 1.80372 D79 -1.62346 -0.00710 0.00000 -0.06672 -0.06660 -1.69006 D80 -1.88186 0.00096 0.00000 0.00153 0.00149 -1.88037 D81 -0.00525 -0.00037 0.00000 -0.00223 -0.00224 -0.00749 D82 2.85367 -0.00650 0.00000 -0.07185 -0.07176 2.78191 D83 1.44478 0.00789 0.00000 0.08031 0.08024 1.52502 D84 -2.96180 0.00656 0.00000 0.07655 0.07652 -2.88529 D85 -0.10288 0.00043 0.00000 0.00693 0.00700 -0.09588 D86 1.97112 -0.00225 0.00000 -0.01519 -0.01528 1.95583 D87 -1.24398 -0.00092 0.00000 -0.00229 -0.00234 -1.24632 D88 -0.00728 -0.00102 0.00000 -0.00971 -0.00965 -0.01693 D89 3.06081 0.00031 0.00000 0.00318 0.00329 3.06410 D90 -2.88369 0.00464 0.00000 0.05495 0.05476 -2.82893 D91 0.18440 0.00597 0.00000 0.06784 0.06770 0.25210 D92 0.01740 0.00205 0.00000 0.01818 0.01808 0.03548 D93 -3.06568 0.00096 0.00000 0.00780 0.00768 -3.05800 Item Value Threshold Converged? Maximum Force 0.023520 0.000015 NO RMS Force 0.003464 0.000010 NO Maximum Displacement 0.143300 0.000060 NO RMS Displacement 0.025424 0.000040 NO Predicted change in Energy=-1.880424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372706 -0.073827 0.608332 2 6 0 -0.646537 -1.058976 1.290479 3 6 0 0.675227 -1.266847 0.925251 4 6 0 1.200916 -0.471028 -0.104114 5 6 0 0.777189 0.959701 -0.183517 6 6 0 -0.676005 1.181382 0.197126 7 1 0 -2.438123 0.032695 0.877040 8 1 0 -1.133774 -1.690703 2.048152 9 1 0 1.276296 -2.066971 1.381792 10 1 0 2.242292 -0.672242 -0.411451 11 1 0 1.582798 1.632084 0.189057 12 1 0 -1.015013 1.477713 -0.847262 13 1 0 0.651229 1.244681 -1.277609 14 1 0 -0.982051 2.037283 0.840331 15 6 0 -1.980936 -2.278456 -0.966542 16 6 0 -1.360395 -0.986155 -1.346000 17 6 0 -0.003080 -1.246072 -1.656684 18 6 0 0.206018 -2.707004 -1.454286 19 1 0 -1.940881 -0.091995 -1.580372 20 1 0 0.674823 -0.632913 -2.255461 21 8 0 -0.997160 -3.288672 -1.012239 22 8 0 1.140405 -3.471381 -1.635702 23 8 0 -3.114181 -2.645935 -0.700357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401130 0.000000 3 C 2.391185 1.386962 0.000000 4 C 2.699792 2.388233 1.403307 0.000000 5 C 2.513415 2.876581 2.489434 1.494267 0.000000 6 C 1.493329 2.493089 2.889606 2.518737 1.518488 7 H 1.103931 2.138330 3.374031 3.802500 3.510321 8 H 2.178178 1.100248 2.170955 3.401563 3.956864 9 H 3.404126 2.172942 1.099959 2.181888 3.443841 10 H 3.803455 3.375125 2.143834 1.104268 2.204930 11 H 3.438158 3.663997 3.125615 2.157513 1.113515 12 H 2.157307 3.337739 3.678495 3.043058 1.980122 13 H 3.064563 3.685934 3.340800 2.150094 1.137592 14 H 2.159449 3.146749 3.697440 3.456725 2.303123 15 C 2.776789 2.891694 3.414299 3.759622 4.325048 16 C 2.156828 2.732383 3.062863 2.892740 3.115604 17 C 2.894880 3.022385 2.669630 2.112054 2.764864 18 C 3.698700 3.313092 2.820710 2.795063 3.922476 19 H 2.261322 3.294262 3.808208 3.491975 3.231900 20 H 3.564585 3.808046 3.243271 2.220647 2.615311 21 O 3.619740 3.224436 3.261675 3.687186 4.678009 22 O 4.784850 4.192302 3.410988 3.369205 4.677099 23 O 3.370629 3.545579 4.347885 4.868859 5.330150 6 7 8 9 10 6 C 0.000000 7 H 2.210616 0.000000 8 H 3.447422 2.458237 0.000000 9 H 3.970732 4.296543 2.528646 0.000000 10 H 3.510377 4.905449 4.299388 2.468631 0.000000 11 H 2.303343 4.381686 4.677276 3.898662 2.470923 12 H 1.137314 2.662055 4.293761 4.773213 3.927120 13 H 1.985044 3.956705 4.781569 4.293036 2.637481 14 H 1.113528 2.477876 3.921700 4.715741 4.393731 15 C 3.876525 2.991526 3.186145 4.021065 4.552330 16 C 2.747333 2.672351 3.473905 3.944763 3.735141 17 C 3.127614 3.739577 3.898971 3.397502 2.630890 18 C 4.315631 4.464584 3.885226 3.098141 3.061728 19 H 2.526044 2.510313 4.046415 4.798455 4.382009 20 H 3.336403 4.466098 4.786547 3.955743 2.420512 21 O 4.641884 4.083776 3.455165 3.520304 4.207220 22 O 5.320414 5.603417 4.681184 3.331082 3.247788 23 O 4.625855 3.181241 3.519771 4.893550 5.715832 11 12 13 14 15 11 H 0.000000 12 H 2.801145 0.000000 13 H 1.780172 1.736624 0.000000 14 H 2.677087 1.778251 2.789532 0.000000 15 C 5.415527 3.880211 4.408804 4.784158 0.000000 16 C 4.227761 2.537453 3.004652 3.750249 1.482937 17 C 3.769025 3.016318 2.603012 4.239562 2.335386 18 C 4.839813 4.401278 3.980609 5.402318 2.281297 19 H 4.303445 1.964348 2.932133 3.363478 2.271344 20 H 3.454027 3.048494 2.117100 4.411248 3.379672 21 O 5.684464 4.769272 4.831035 5.638976 1.410830 22 O 5.437905 5.455364 4.754868 6.401636 3.407875 23 O 6.415148 4.629531 5.445037 5.371428 1.220713 16 17 18 19 20 16 C 0.000000 17 C 1.416469 0.000000 18 C 2.329527 1.489635 0.000000 19 H 1.091520 2.256721 3.385756 0.000000 20 H 2.256992 1.092726 2.272337 2.755040 0.000000 21 O 2.354766 2.361296 1.407614 3.381143 3.375527 22 O 3.537552 2.501999 1.220763 4.573580 2.942408 23 O 2.499498 3.543039 3.405269 2.945110 4.563679 21 22 23 21 O 0.000000 22 O 2.234115 0.000000 23 O 2.234315 4.433704 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 -1.232183 -1.345922 0.370364 2 6 0 -0.800273 -0.600794 1.475535 3 6 0 -0.842008 0.782735 1.387394 4 6 0 -1.319694 1.346714 0.194492 5 6 0 -2.450086 0.668949 -0.509557 6 6 0 -2.390488 -0.846218 -0.428796 7 1 0 -1.134826 -2.443154 0.442946 8 1 0 -0.380427 -1.102348 2.360249 9 1 0 -0.458834 1.419871 2.198039 10 1 0 -1.312100 2.448608 0.122520 11 1 0 -3.403859 1.220683 -0.348864 12 1 0 -2.182382 -1.003164 -1.535839 13 1 0 -2.271778 0.728517 -1.631508 14 1 0 -3.303614 -1.451912 -0.230604 15 6 0 1.470164 -1.136949 -0.233133 16 6 0 0.287998 -0.724388 -1.027725 17 6 0 0.263116 0.691800 -1.041054 18 6 0 1.434100 1.144055 -0.239010 19 1 0 -0.265353 -1.409227 -1.672871 20 1 0 -0.249871 1.344649 -1.751465 21 8 0 2.118999 0.017345 0.253755 22 8 0 1.926724 2.230770 0.019125 23 8 0 2.009174 -2.202167 0.021662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626010 0.8629693 0.6536761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4664421607 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=899243. SCF Done: E(RAM1) = -0.206866930345E-01 A.U. after 13 cycles Convg = 0.9312D-08 -V/T = 0.9996 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=3.90D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.25D-02 Max=2.65D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.10D-03 Max=9.02D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.57D-03 Max=2.24D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.14D-04 Max=5.36D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.13D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.88D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.63D-06 Max=5.29D-05 LinEq1: Iter= 8 NonCon= 53 RMS=7.24D-07 Max=1.38D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-07 Max=2.28D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.07D-08 Max=4.39D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=4.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.06 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 0.003145290 0.003949861 0.017565362 2 6 -0.000763206 0.002180557 0.003769335 3 6 0.002726526 0.002618598 0.003353882 4 6 0.006389596 0.002672158 0.018607717 5 6 -0.005050017 -0.003382908 -0.022331521 6 6 -0.005791501 -0.004518729 -0.019535343 7 1 -0.002030101 -0.000689481 -0.007492593 8 1 -0.000929424 -0.002490572 -0.002610206 9 1 -0.001267512 -0.002463881 -0.002558088 10 1 -0.002214984 -0.001372968 -0.006904363 11 1 -0.005943600 0.000477382 0.012794422 12 1 -0.024060088 0.006494406 0.007985986 13 1 0.024911037 -0.001721683 -0.005064123 14 1 0.011282373 -0.002006412 0.008475363 15 6 -0.001450296 -0.002417450 -0.008763264 16 6 0.006492550 0.006850203 0.016266314 17 6 0.003104665 0.006001981 0.011127418 18 6 -0.001601975 -0.001146386 -0.007985715 19 1 -0.003545469 -0.005676524 -0.012059947 20 1 -0.004657422 -0.004389308 -0.010589825 21 8 0.000114446 0.000136215 0.000836510 22 8 0.000747526 0.000281599 0.002193864 23 8 0.000391585 0.000613344 0.002918812 ------------------------------------------------------------------- Cartesian Forces: Max 0.024911037 RMS 0.008216628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017461140 RMS 0.002580560 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. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07719 0.00133 0.00441 0.00666 0.00834 Eigenvalues --- 0.01114 0.01189 0.01255 0.01723 0.01814 Eigenvalues --- 0.02293 0.02480 0.02534 0.02625 0.02889 Eigenvalues --- 0.03100 0.03192 0.03376 0.03446 0.03762 Eigenvalues --- 0.03843 0.04288 0.04709 0.04782 0.04896 Eigenvalues --- 0.05352 0.05757 0.06147 0.06797 0.07099 Eigenvalues --- 0.08281 0.10134 0.10697 0.11179 0.11323 Eigenvalues --- 0.12136 0.14614 0.15667 0.16763 0.23175 Eigenvalues --- 0.24017 0.26770 0.30282 0.31808 0.33879 Eigenvalues --- 0.34437 0.34619 0.34866 0.35287 0.35525 Eigenvalues --- 0.36183 0.37142 0.38341 0.38596 0.39263 Eigenvalues --- 0.39960 0.43964 0.49807 0.51743 0.59985 Eigenvalues --- 0.66623 1.17406 1.18302 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D82 R7 1 -0.58242 -0.54003 0.15814 -0.13831 0.13592 R1 R5 D84 D29 D79 1 0.13190 -0.12983 0.12510 0.12190 -0.12139 RFO step: Lambda0=1.834963583D-05 Lambda=-2.45634010D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.02402833 RMS(Int)= 0.00295051 Iteration 2 RMS(Cart)= 0.00199270 RMS(Int)= 0.00049633 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00049631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64775 0.00020 0.00000 -0.00495 -0.00511 2.64264 R2 2.82198 -0.00049 0.00000 -0.00355 -0.00337 2.81861 R3 2.08613 0.00007 0.00000 -0.00082 -0.00082 2.08530 R4 4.07581 0.00263 0.00000 0.01295 0.01293 4.08875 R5 2.62098 0.00057 0.00000 0.00536 0.00501 2.62599 R6 2.07917 0.00004 0.00000 0.00023 0.00023 2.07940 R7 2.65187 0.00019 0.00000 -0.00525 -0.00542 2.64645 R8 2.07862 0.00004 0.00000 0.00029 0.00029 2.07891 R9 2.82376 -0.00050 0.00000 -0.00360 -0.00342 2.82033 R10 2.08676 0.00008 0.00000 -0.00086 -0.00086 2.08590 R11 3.99120 0.00319 0.00000 0.01879 0.01874 4.00995 R12 2.86953 0.00078 0.00000 -0.00148 -0.00066 2.86886 R13 2.10424 0.00027 0.00000 0.00449 0.00449 2.10873 R14 2.14974 -0.00007 0.00000 -0.00941 -0.00937 2.14037 R15 2.14921 -0.00006 0.00000 -0.00904 -0.00897 2.14024 R16 2.10426 0.00025 0.00000 0.00447 0.00447 2.10873 R17 3.28174 0.01746 0.00000 0.24203 0.24167 3.52341 R18 2.80234 0.00050 0.00000 0.00270 0.00279 2.80513 R19 2.66608 0.00008 0.00000 -0.00042 -0.00061 2.66547 R20 2.30681 0.00009 0.00000 -0.00004 -0.00004 2.30678 R21 2.67674 -0.00046 0.00000 -0.00370 -0.00357 2.67317 R22 2.06267 -0.00018 0.00000 -0.00003 -0.00003 2.06264 R23 2.81500 -0.00010 0.00000 0.00063 0.00068 2.81568 R24 2.06495 0.00045 0.00000 0.00063 0.00063 2.06558 R25 2.66001 0.00017 0.00000 0.00063 0.00043 2.66043 R26 2.30691 0.00007 0.00000 -0.00011 -0.00011 2.30679 A1 2.07517 0.00138 0.00000 0.01069 0.01065 2.08582 A2 2.03704 0.00015 0.00000 0.01332 0.01282 2.04986 A3 1.71204 -0.00096 0.00000 -0.01277 -0.01262 1.69942 A4 2.02215 0.00024 0.00000 0.00236 0.00166 2.02381 A5 1.67435 -0.00163 0.00000 -0.01593 -0.01586 1.65849 A6 1.84095 -0.00047 0.00000 -0.01778 -0.01772 1.82323 A7 2.06132 0.00007 0.00000 0.00211 0.00207 2.06339 A8 2.10535 -0.00005 0.00000 -0.00016 -0.00026 2.10509 A9 2.11450 -0.00008 0.00000 -0.00330 -0.00340 2.11110 A10 2.05461 0.00002 0.00000 0.00298 0.00291 2.05752 A11 2.11822 -0.00005 0.00000 -0.00360 -0.00371 2.11451 A12 2.10862 -0.00003 0.00000 -0.00078 -0.00090 2.10772 A13 2.06660 0.00150 0.00000 0.01198 0.01194 2.07854 A14 2.04215 0.00019 0.00000 0.01268 0.01222 2.05437 A15 1.68863 -0.00056 0.00000 -0.00695 -0.00681 1.68183 A16 2.01207 0.00020 0.00000 0.00362 0.00279 2.01486 A17 1.72202 -0.00179 0.00000 -0.02043 -0.02034 1.70168 A18 1.84018 -0.00079 0.00000 -0.02032 -0.02027 1.81991 A19 1.97995 0.00010 0.00000 0.00297 0.00261 1.98257 A20 1.93395 0.00118 0.00000 -0.00347 -0.00564 1.92832 A21 1.89902 0.00002 0.00000 0.00835 0.00724 1.90626 A22 2.11805 -0.00522 0.00000 -0.06222 -0.06322 2.05484 A23 1.66951 0.00394 0.00000 0.05686 0.05700 1.72650 A24 1.82414 0.00109 0.00000 0.01808 0.01972 1.84386 A25 1.97447 0.00013 0.00000 0.00358 0.00327 1.97774 A26 1.91007 -0.00010 0.00000 0.00520 0.00413 1.91420 A27 1.93777 0.00125 0.00000 -0.00291 -0.00486 1.93291 A28 1.66404 0.00386 0.00000 0.05781 0.05799 1.72203 A29 2.11769 -0.00506 0.00000 -0.06089 -0.06181 2.05588 A30 1.82166 0.00090 0.00000 0.01623 0.01776 1.83941 A31 1.47726 -0.00388 0.00000 -0.05802 -0.05815 1.41910 A32 1.47216 -0.00392 0.00000 -0.05658 -0.05677 1.41539 A33 1.90066 -0.00001 0.00000 0.00051 0.00067 1.90134 A34 2.35549 0.00004 0.00000 -0.00056 -0.00068 2.35480 A35 2.02511 0.00003 0.00000 0.00082 0.00070 2.02581 A36 1.70557 -0.00016 0.00000 0.00629 0.00639 1.71196 A37 1.85650 0.00047 0.00000 0.00610 0.00598 1.86248 A38 1.41518 0.00382 0.00000 0.04661 0.04686 1.46204 A39 1.87255 -0.00027 0.00000 -0.00120 -0.00139 1.87117 A40 2.14872 -0.00082 0.00000 -0.01090 -0.01200 2.13671 A41 2.23043 -0.00015 0.00000 -0.00528 -0.00639 2.22403 A42 1.89408 -0.00054 0.00000 -0.00406 -0.00419 1.88989 A43 1.75178 -0.00056 0.00000 0.00064 0.00074 1.75251 A44 1.41339 0.00449 0.00000 0.05114 0.05142 1.46481 A45 1.85945 0.00045 0.00000 0.00172 0.00166 1.86111 A46 2.22900 -0.00073 0.00000 -0.00816 -0.00888 2.22012 A47 2.13849 -0.00117 0.00000 -0.01304 -0.01393 2.12456 A48 1.90493 -0.00021 0.00000 -0.00063 -0.00051 1.90442 A49 2.34806 0.00027 0.00000 0.00114 0.00104 2.34910 A50 2.02882 -0.00002 0.00000 0.00006 -0.00003 2.02879 A51 1.88632 -0.00003 0.00000 -0.00092 -0.00104 1.88528 D1 -0.64133 0.00268 0.00000 0.02937 0.02943 -0.61190 D2 2.56767 0.00363 0.00000 0.05214 0.05222 2.61989 D3 3.08193 -0.00053 0.00000 -0.01791 -0.01805 3.06388 D4 0.00774 0.00042 0.00000 0.00486 0.00473 0.01247 D5 1.12854 0.00055 0.00000 0.00590 0.00594 1.13448 D6 -1.94565 0.00150 0.00000 0.02868 0.02873 -1.91693 D7 0.59574 -0.00225 0.00000 -0.02322 -0.02340 0.57234 D8 2.42760 0.00235 0.00000 0.04999 0.05009 2.47769 D9 -1.85390 0.00409 0.00000 0.07104 0.07129 -1.78261 D10 -3.12271 0.00090 0.00000 0.02718 0.02696 -3.09575 D11 -1.29085 0.00550 0.00000 0.10039 0.10045 -1.19040 D12 0.71083 0.00723 0.00000 0.12144 0.12165 0.83248 D13 -1.19588 -0.00048 0.00000 -0.00142 -0.00160 -1.19748 D14 0.63598 0.00412 0.00000 0.07179 0.07188 0.70786 D15 2.63766 0.00585 0.00000 0.09284 0.09309 2.73075 D16 0.98873 -0.00080 0.00000 -0.00569 -0.00584 0.98289 D17 -0.94222 -0.00057 0.00000 -0.00826 -0.00827 -0.95049 D18 3.12610 -0.00138 0.00000 -0.01453 -0.01467 3.11143 D19 3.08952 0.00006 0.00000 -0.00088 -0.00071 3.08881 D20 1.15857 0.00029 0.00000 -0.00345 -0.00314 1.15543 D21 -1.05629 -0.00052 0.00000 -0.00972 -0.00954 -1.06583 D22 -1.11786 -0.00042 0.00000 -0.00914 -0.00914 -1.12700 D23 -3.04881 -0.00019 0.00000 -0.01171 -0.01158 -3.06038 D24 1.01952 -0.00100 0.00000 -0.01798 -0.01797 1.00155 D25 0.00343 -0.00016 0.00000 -0.00242 -0.00243 0.00100 D26 -3.07535 0.00097 0.00000 0.02312 0.02307 -3.05229 D27 3.07725 -0.00111 0.00000 -0.02519 -0.02517 3.05208 D28 -0.00154 0.00002 0.00000 0.00035 0.00033 -0.00121 D29 0.64747 -0.00254 0.00000 -0.02798 -0.02804 0.61943 D30 -3.10236 0.00068 0.00000 0.02060 0.02068 -3.08168 D31 -1.16208 -0.00051 0.00000 -0.00314 -0.00321 -1.16529 D32 -2.55657 -0.00366 0.00000 -0.05347 -0.05354 -2.61011 D33 -0.02321 -0.00044 0.00000 -0.00490 -0.00482 -0.02804 D34 1.91706 -0.00164 0.00000 -0.02864 -0.02872 1.88835 D35 -0.63673 0.00264 0.00000 0.03078 0.03094 -0.60579 D36 1.81529 -0.00406 0.00000 -0.06722 -0.06753 1.74776 D37 -2.47173 -0.00209 0.00000 -0.04263 -0.04272 -2.51445 D38 3.10293 -0.00052 0.00000 -0.01999 -0.01982 3.08311 D39 -0.72823 -0.00722 0.00000 -0.11799 -0.11829 -0.84652 D40 1.26793 -0.00525 0.00000 -0.09340 -0.09348 1.17445 D41 1.15345 0.00135 0.00000 0.01395 0.01408 1.16752 D42 -2.67772 -0.00535 0.00000 -0.08405 -0.08439 -2.76211 D43 -0.68156 -0.00339 0.00000 -0.05946 -0.05958 -0.74114 D44 1.06874 0.00002 0.00000 -0.00582 -0.00578 1.06296 D45 -0.87731 -0.00006 0.00000 -0.00667 -0.00655 -0.88387 D46 -3.00014 0.00056 0.00000 0.00068 0.00077 -2.99937 D47 -1.02870 -0.00099 0.00000 -0.01193 -0.01213 -1.04083 D48 -2.97475 -0.00107 0.00000 -0.01277 -0.01291 -2.98766 D49 1.18561 -0.00045 0.00000 -0.00543 -0.00559 1.18002 D50 -3.11189 -0.00023 0.00000 -0.00093 -0.00109 -3.11298 D51 1.22525 -0.00031 0.00000 -0.00178 -0.00187 1.22338 D52 -0.89758 0.00031 0.00000 0.00557 0.00545 -0.89212 D53 0.02706 -0.00032 0.00000 -0.00548 -0.00549 0.02157 D54 -1.95898 -0.00221 0.00000 -0.04175 -0.04201 -2.00099 D55 2.39709 -0.00430 0.00000 -0.08116 -0.07960 2.31749 D56 -2.34413 0.00405 0.00000 0.07433 0.07268 -2.27144 D57 1.95302 0.00216 0.00000 0.03807 0.03616 1.98918 D58 0.02590 0.00007 0.00000 -0.00135 -0.00142 0.02448 D59 2.00505 0.00176 0.00000 0.03410 0.03424 2.03928 D60 0.01901 -0.00012 0.00000 -0.00216 -0.00228 0.01673 D61 -1.90811 -0.00221 0.00000 -0.04158 -0.03987 -1.94797 D62 2.03190 0.00197 0.00000 0.03267 0.03370 2.06559 D63 -0.01245 0.00015 0.00000 0.00239 0.00229 -0.01017 D64 -2.18462 0.00392 0.00000 0.04217 0.04134 -2.14328 D65 -2.05153 -0.00168 0.00000 -0.02861 -0.02972 -2.08126 D66 -0.01244 0.00015 0.00000 0.00239 0.00229 -0.01015 D67 2.15654 -0.00358 0.00000 -0.03658 -0.03592 2.12061 D68 0.01662 -0.00019 0.00000 -0.00313 -0.00300 0.01362 D69 -1.88830 0.00067 0.00000 -0.00021 -0.00013 -1.88843 D70 0.02949 0.00105 0.00000 0.00845 0.00840 0.03789 D71 2.92254 -0.00373 0.00000 -0.05921 -0.05896 2.86358 D72 1.32519 -0.00045 0.00000 -0.01450 -0.01448 1.31071 D73 -3.04020 -0.00007 0.00000 -0.00584 -0.00595 -3.04615 D74 -0.14716 -0.00485 0.00000 -0.07350 -0.07331 -0.22047 D75 -0.04010 -0.00148 0.00000 -0.01212 -0.01204 -0.05214 D76 3.04489 -0.00060 0.00000 -0.00093 -0.00079 3.04410 D77 -0.06916 0.00035 0.00000 0.00762 0.00760 -0.06156 D78 1.80372 -0.00032 0.00000 0.00742 0.00743 1.81115 D79 -1.69006 -0.00487 0.00000 -0.05354 -0.05345 -1.74351 D80 -1.88037 0.00045 0.00000 -0.00133 -0.00135 -1.88172 D81 -0.00749 -0.00022 0.00000 -0.00153 -0.00152 -0.00901 D82 2.78191 -0.00477 0.00000 -0.06248 -0.06240 2.71951 D83 1.52502 0.00565 0.00000 0.07149 0.07141 1.59642 D84 -2.88529 0.00498 0.00000 0.07129 0.07123 -2.81406 D85 -0.09588 0.00043 0.00000 0.01033 0.01035 -0.08553 D86 1.95583 -0.00136 0.00000 -0.00949 -0.00956 1.94627 D87 -1.24632 -0.00041 0.00000 0.00285 0.00282 -1.24350 D88 -0.01693 -0.00068 0.00000 -0.00587 -0.00582 -0.02275 D89 3.06410 0.00026 0.00000 0.00646 0.00656 3.07066 D90 -2.82893 0.00349 0.00000 0.05018 0.04997 -2.77897 D91 0.25210 0.00444 0.00000 0.06251 0.06235 0.31445 D92 0.03548 0.00134 0.00000 0.01117 0.01108 0.04655 D93 -3.05800 0.00058 0.00000 0.00132 0.00120 -3.05680 Item Value Threshold Converged? Maximum Force 0.017461 0.000015 NO RMS Force 0.002581 0.000010 NO Maximum Displacement 0.137958 0.000060 NO RMS Displacement 0.024668 0.000040 NO Predicted change in Energy=-1.390033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372905 -0.060237 0.619788 2 6 0 -0.651065 -1.050337 1.293760 3 6 0 0.673457 -1.260611 0.929816 4 6 0 1.206266 -0.464795 -0.091958 5 6 0 0.773096 0.959060 -0.203418 6 6 0 -0.678442 1.184363 0.180013 7 1 0 -2.443418 0.045254 0.865903 8 1 0 -1.145817 -1.701059 2.030375 9 1 0 1.260905 -2.080732 1.368630 10 1 0 2.239924 -0.672955 -0.418485 11 1 0 1.539290 1.636428 0.243053 12 1 0 -1.074368 1.504839 -0.831545 13 1 0 0.712299 1.245756 -1.297480 14 1 0 -0.909047 2.030556 0.869939 15 6 0 -1.973489 -2.283303 -0.956922 16 6 0 -1.356657 -0.987192 -1.335197 17 6 0 -0.002293 -1.244858 -1.651975 18 6 0 0.211666 -2.705977 -1.453385 19 1 0 -1.951008 -0.117569 -1.621345 20 1 0 0.650115 -0.650820 -2.297160 21 8 0 -0.986242 -3.289819 -0.999340 22 8 0 1.148281 -3.467472 -1.635021 23 8 0 -3.104198 -2.652160 -0.682084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398424 0.000000 3 C 2.392616 1.389614 0.000000 4 C 2.705987 2.390136 1.400440 0.000000 5 C 2.514349 2.882265 2.494211 1.492455 0.000000 6 C 1.491546 2.497012 2.892704 2.519089 1.518137 7 H 1.103495 2.143808 3.379982 3.807603 3.510620 8 H 2.175689 1.100373 2.171400 3.400726 3.968412 9 H 3.402957 2.173235 1.100114 2.178888 3.456824 10 H 3.808670 3.381127 2.148739 1.103812 2.204839 11 H 3.391383 3.622202 3.100669 2.153665 1.115893 12 H 2.155215 3.350378 3.715508 3.102859 2.026213 13 H 3.119232 3.720931 3.353242 2.150179 1.132635 14 H 2.156190 3.120590 3.652354 3.409775 2.264907 15 C 2.790832 2.886968 3.407639 3.763772 4.315601 16 C 2.163671 2.722730 3.053916 2.896051 3.099139 17 C 2.905651 3.022598 2.668807 2.121972 2.748963 18 C 3.716026 3.321483 2.825240 2.804570 3.912814 19 H 2.315204 3.325319 3.834421 3.525332 3.254288 20 H 3.598608 3.840233 3.284169 2.281847 2.643973 21 O 3.633358 3.222721 3.254832 3.689336 4.667091 22 O 4.801020 4.202136 3.416736 3.376460 4.667381 23 O 3.377916 3.533788 4.336509 4.869590 5.320097 6 7 8 9 10 6 C 0.000000 7 H 2.209787 0.000000 8 H 3.459472 2.467666 0.000000 9 H 3.979287 4.300531 2.524751 0.000000 10 H 3.510654 4.909091 4.303156 2.476710 0.000000 11 H 2.264216 4.333791 4.641458 3.893802 2.502352 12 H 1.132568 2.624122 4.298078 4.811506 3.987222 13 H 2.030003 4.009985 4.817772 4.298213 2.605326 14 H 1.115894 2.509131 3.915051 4.675476 4.345691 15 C 3.872270 2.994278 3.154044 3.988801 4.542685 16 C 2.733402 2.663050 3.446902 3.918946 3.724849 17 C 3.116805 3.736735 3.882714 3.379114 2.622233 18 C 4.312195 4.471894 3.871589 3.074997 3.052545 19 H 2.561121 2.540744 4.060890 4.807322 4.395366 20 H 3.356984 4.478776 4.801659 3.981925 2.461179 21 O 4.637233 4.089646 3.424733 3.481214 4.194463 22 O 5.317033 5.611966 4.670998 3.310234 3.237433 23 O 4.620218 3.179455 3.478115 4.856551 5.704943 11 12 13 14 15 11 H 0.000000 12 H 2.829008 0.000000 13 H 1.791586 1.864510 0.000000 14 H 2.557866 1.788507 2.818222 0.000000 15 C 5.398504 3.895402 4.447887 4.804148 0.000000 16 C 4.214352 2.558040 3.044348 3.764277 1.484412 17 C 3.777488 3.063214 2.615237 4.232090 2.333898 18 C 4.847367 4.446519 3.986368 5.393382 2.280357 19 H 4.328357 2.006114 3.009443 3.450598 2.265472 20 H 3.531971 3.125497 2.144814 4.432976 3.368165 21 O 5.673603 4.798403 4.852358 5.639730 1.410507 22 O 5.452508 5.505418 4.745370 6.382456 3.406981 23 O 6.388258 4.628519 5.489819 5.399564 1.220694 16 17 18 19 20 16 C 0.000000 17 C 1.414582 0.000000 18 C 2.329769 1.489995 0.000000 19 H 1.091502 2.251490 3.377161 0.000000 20 H 2.250700 1.093060 2.264478 2.739876 0.000000 21 O 2.356290 2.361346 1.407839 3.373549 3.365460 22 O 3.537852 2.502823 1.220703 4.563730 2.936006 23 O 2.500515 3.541610 3.404813 2.938742 4.550681 21 22 23 21 O 0.000000 22 O 2.234242 0.000000 23 O 2.234502 4.433554 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 -1.251142 -1.347983 0.369626 2 6 0 -0.802453 -0.612705 1.471277 3 6 0 -0.835901 0.774319 1.393355 4 6 0 -1.319545 1.352610 0.213143 5 6 0 -2.436050 0.684360 -0.517802 6 6 0 -2.389234 -0.831274 -0.444297 7 1 0 -1.149150 -2.445811 0.415135 8 1 0 -0.355504 -1.120251 2.339294 9 1 0 -0.418272 1.399668 2.196334 10 1 0 -1.290914 2.453036 0.131629 11 1 0 -3.406811 1.185546 -0.290528 12 1 0 -2.204413 -1.049626 -1.540141 13 1 0 -2.280511 0.811038 -1.632531 14 1 0 -3.333270 -1.369295 -0.190233 15 6 0 1.465150 -1.139296 -0.236138 16 6 0 0.279484 -0.720402 -1.024936 17 6 0 0.263379 0.694035 -1.037215 18 6 0 1.440086 1.140920 -0.239884 19 1 0 -0.235724 -1.395660 -1.710475 20 1 0 -0.207979 1.343202 -1.779633 21 8 0 2.116769 0.010574 0.256532 22 8 0 1.936597 2.225077 0.021261 23 8 0 1.996623 -2.208070 0.019503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613300 0.8632504 0.6540822 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.3678112893 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=899243. SCF Done: E(RAM1) = -0.346215595430E-01 A.U. after 14 cycles Convg = 0.5968D-08 -V/T = 0.9993 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.23D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.03D-03 Max=8.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.62D-03 Max=2.38D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.31D-04 Max=5.21D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.22D-05 Max=6.15D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.20D-05 Max=1.66D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.74D-06 Max=4.55D-05 LinEq1: Iter= 8 NonCon= 51 RMS=6.16D-07 Max=1.21D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-07 Max=2.09D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.87D-08 Max=4.52D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.69D-09 Max=4.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 0.001953075 0.002875571 0.012578418 2 6 -0.000515971 0.002014610 0.003207315 3 6 0.002193930 0.002318102 0.002734022 4 6 0.005061218 0.001843046 0.013078811 5 6 -0.004076783 -0.002236986 -0.016100691 6 6 -0.003855605 -0.002980259 -0.014628508 7 1 -0.001553584 -0.000718849 -0.006231124 8 1 -0.000623389 -0.001835757 -0.001981009 9 1 -0.001011806 -0.001785859 -0.001885215 10 1 -0.001951754 -0.001262921 -0.005570973 11 1 -0.004368396 -0.000279532 0.008691928 12 1 -0.017161003 0.005248525 0.006424928 13 1 0.018160588 -0.000877324 -0.003095987 14 1 0.007884361 -0.002220698 0.005831583 15 6 -0.000963027 -0.001597415 -0.005923223 16 6 0.004140832 0.004587926 0.011561241 17 6 0.002566090 0.004280521 0.007155000 18 6 -0.001183030 -0.000864079 -0.005351402 19 1 -0.002247549 -0.004209983 -0.007993077 20 1 -0.003289361 -0.002983266 -0.006393860 21 8 -0.000104225 -0.000058703 -0.000140761 22 8 0.000606158 0.000254370 0.001709844 23 8 0.000339231 0.000488959 0.002322740 ------------------------------------------------------------------- Cartesian Forces: Max 0.018160588 RMS 0.005882792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012347679 RMS 0.001810218 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. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07527 0.00134 0.00483 0.00703 0.00832 Eigenvalues --- 0.01105 0.01174 0.01220 0.01717 0.01806 Eigenvalues --- 0.02292 0.02397 0.02472 0.02760 0.02888 Eigenvalues --- 0.03116 0.03198 0.03383 0.03434 0.03759 Eigenvalues --- 0.03831 0.04306 0.04586 0.04735 0.04860 Eigenvalues --- 0.05510 0.05634 0.05993 0.06704 0.06741 Eigenvalues --- 0.08393 0.09661 0.10777 0.11150 0.11317 Eigenvalues --- 0.12129 0.14583 0.15727 0.16752 0.23441 Eigenvalues --- 0.25148 0.26934 0.30658 0.31905 0.33807 Eigenvalues --- 0.34334 0.34605 0.34782 0.35316 0.35522 Eigenvalues --- 0.36194 0.37191 0.38477 0.38721 0.39269 Eigenvalues --- 0.39993 0.44058 0.49695 0.52329 0.60127 Eigenvalues --- 0.66610 1.17417 1.18314 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D82 R7 1 0.58284 0.54456 -0.15604 0.13803 -0.13469 R1 R5 D84 D29 D79 1 -0.13084 0.13027 -0.12621 -0.12095 0.11528 RFO step: Lambda0=2.996313846D-06 Lambda=-1.60743996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.02326357 RMS(Int)= 0.00321047 Iteration 2 RMS(Cart)= 0.00218821 RMS(Int)= 0.00043158 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00043156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64264 0.00011 0.00000 -0.00484 -0.00497 2.63766 R2 2.81861 -0.00013 0.00000 -0.00184 -0.00168 2.81693 R3 2.08530 0.00005 0.00000 -0.00085 -0.00085 2.08445 R4 4.08875 0.00142 0.00000 0.00914 0.00912 4.09786 R5 2.62599 0.00048 0.00000 0.00551 0.00521 2.63120 R6 2.07940 0.00004 0.00000 0.00024 0.00024 2.07964 R7 2.64645 0.00009 0.00000 -0.00535 -0.00550 2.64095 R8 2.07891 0.00004 0.00000 0.00035 0.00035 2.07926 R9 2.82033 -0.00012 0.00000 -0.00197 -0.00181 2.81852 R10 2.08590 0.00006 0.00000 -0.00091 -0.00091 2.08499 R11 4.00995 0.00178 0.00000 0.02011 0.02007 4.03002 R12 2.86886 0.00071 0.00000 0.00044 0.00142 2.87029 R13 2.10873 0.00031 0.00000 0.00550 0.00550 2.11423 R14 2.14037 -0.00013 0.00000 -0.00865 -0.00854 2.13183 R15 2.14024 -0.00011 0.00000 -0.00833 -0.00819 2.13205 R16 2.10873 0.00029 0.00000 0.00544 0.00544 2.11417 R17 3.52341 0.01235 0.00000 0.24680 0.24622 3.76964 R18 2.80513 0.00029 0.00000 0.00253 0.00261 2.80774 R19 2.66547 0.00008 0.00000 -0.00057 -0.00071 2.66476 R20 2.30678 0.00006 0.00000 -0.00006 -0.00006 2.30672 R21 2.67317 -0.00009 0.00000 -0.00372 -0.00363 2.66954 R22 2.06264 -0.00003 0.00000 0.00047 0.00047 2.06311 R23 2.81568 0.00001 0.00000 0.00065 0.00068 2.81637 R24 2.06558 0.00019 0.00000 0.00022 0.00022 2.06580 R25 2.66043 0.00015 0.00000 0.00049 0.00032 2.66075 R26 2.30679 0.00005 0.00000 -0.00010 -0.00010 2.30669 A1 2.08582 0.00075 0.00000 0.00702 0.00711 2.09293 A2 2.04986 0.00031 0.00000 0.01528 0.01479 2.06465 A3 1.69942 -0.00065 0.00000 -0.00881 -0.00875 1.69066 A4 2.02381 0.00009 0.00000 0.00142 0.00064 2.02445 A5 1.65849 -0.00093 0.00000 -0.01104 -0.01095 1.64754 A6 1.82323 -0.00060 0.00000 -0.02615 -0.02609 1.79714 A7 2.06339 0.00008 0.00000 0.00144 0.00144 2.06483 A8 2.10509 -0.00002 0.00000 0.00043 0.00028 2.10537 A9 2.11110 -0.00013 0.00000 -0.00393 -0.00408 2.10702 A10 2.05752 0.00007 0.00000 0.00271 0.00268 2.06020 A11 2.11451 -0.00013 0.00000 -0.00455 -0.00471 2.10979 A12 2.10772 -0.00002 0.00000 -0.00033 -0.00050 2.10723 A13 2.07854 0.00083 0.00000 0.00839 0.00845 2.08699 A14 2.05437 0.00031 0.00000 0.01414 0.01370 2.06807 A15 1.68183 -0.00038 0.00000 -0.00405 -0.00399 1.67783 A16 2.01486 0.00009 0.00000 0.00329 0.00237 2.01724 A17 1.70168 -0.00109 0.00000 -0.01731 -0.01720 1.68448 A18 1.81991 -0.00077 0.00000 -0.02643 -0.02638 1.79353 A19 1.98257 0.00004 0.00000 0.00184 0.00152 1.98408 A20 1.92832 0.00015 0.00000 -0.01255 -0.01428 1.91403 A21 1.90626 0.00016 0.00000 0.00848 0.00722 1.91348 A22 2.05484 -0.00332 0.00000 -0.05539 -0.05638 1.99845 A23 1.72650 0.00277 0.00000 0.05802 0.05814 1.78464 A24 1.84386 0.00083 0.00000 0.01425 0.01565 1.85951 A25 1.97774 0.00008 0.00000 0.00266 0.00235 1.98009 A26 1.91420 0.00005 0.00000 0.00508 0.00383 1.91803 A27 1.93291 0.00020 0.00000 -0.01244 -0.01405 1.91885 A28 1.72203 0.00276 0.00000 0.05971 0.05990 1.78193 A29 2.05588 -0.00324 0.00000 -0.05481 -0.05576 2.00012 A30 1.83941 0.00072 0.00000 0.01399 0.01532 1.85473 A31 1.41910 -0.00277 0.00000 -0.05974 -0.05987 1.35923 A32 1.41539 -0.00275 0.00000 -0.05793 -0.05811 1.35728 A33 1.90134 -0.00001 0.00000 0.00041 0.00056 1.90190 A34 2.35480 0.00000 0.00000 -0.00068 -0.00080 2.35400 A35 2.02581 0.00005 0.00000 0.00086 0.00075 2.02656 A36 1.71196 0.00005 0.00000 0.00782 0.00787 1.71983 A37 1.86248 0.00031 0.00000 0.00543 0.00535 1.86783 A38 1.46204 0.00245 0.00000 0.03796 0.03820 1.50024 A39 1.87117 -0.00013 0.00000 -0.00080 -0.00096 1.87021 A40 2.13671 -0.00067 0.00000 -0.01147 -0.01231 2.12440 A41 2.22403 -0.00026 0.00000 -0.00672 -0.00749 2.21655 A42 1.88989 -0.00029 0.00000 -0.00368 -0.00378 1.88611 A43 1.75251 -0.00022 0.00000 0.00167 0.00173 1.75424 A44 1.46481 0.00279 0.00000 0.03955 0.03975 1.50456 A45 1.86111 0.00020 0.00000 0.00139 0.00137 1.86248 A46 2.22012 -0.00050 0.00000 -0.00738 -0.00778 2.21233 A47 2.12456 -0.00081 0.00000 -0.01173 -0.01231 2.11226 A48 1.90442 -0.00010 0.00000 -0.00040 -0.00030 1.90413 A49 2.34910 0.00012 0.00000 0.00070 0.00063 2.34973 A50 2.02879 0.00001 0.00000 0.00011 0.00004 2.02883 A51 1.88528 0.00000 0.00000 -0.00071 -0.00079 1.88449 D1 -0.61190 0.00164 0.00000 0.02146 0.02142 -0.59048 D2 2.61989 0.00252 0.00000 0.04740 0.04743 2.66731 D3 3.06388 -0.00066 0.00000 -0.02608 -0.02632 3.03755 D4 0.01247 0.00023 0.00000 -0.00013 -0.00031 0.01216 D5 1.13448 0.00034 0.00000 0.00487 0.00491 1.13939 D6 -1.91693 0.00122 0.00000 0.03082 0.03092 -1.88601 D7 0.57234 -0.00137 0.00000 -0.01618 -0.01624 0.55610 D8 2.47769 0.00204 0.00000 0.06045 0.06065 2.53833 D9 -1.78261 0.00307 0.00000 0.07327 0.07333 -1.70928 D10 -3.09575 0.00096 0.00000 0.03474 0.03457 -3.06117 D11 -1.19040 0.00437 0.00000 0.11137 0.11146 -1.07894 D12 0.83248 0.00539 0.00000 0.12418 0.12415 0.95663 D13 -1.19748 -0.00021 0.00000 -0.00075 -0.00086 -1.19834 D14 0.70786 0.00320 0.00000 0.07588 0.07603 0.78389 D15 2.73075 0.00422 0.00000 0.08869 0.08871 2.81946 D16 0.98289 -0.00044 0.00000 -0.00508 -0.00518 0.97771 D17 -0.95049 -0.00040 0.00000 -0.00860 -0.00859 -0.95908 D18 3.11143 -0.00088 0.00000 -0.01322 -0.01330 3.09813 D19 3.08881 0.00003 0.00000 -0.00171 -0.00153 3.08728 D20 1.15543 0.00006 0.00000 -0.00522 -0.00494 1.15048 D21 -1.06583 -0.00041 0.00000 -0.00984 -0.00966 -1.07549 D22 -1.12700 -0.00034 0.00000 -0.01023 -0.01023 -1.13723 D23 -3.06038 -0.00031 0.00000 -0.01375 -0.01364 -3.07402 D24 1.00155 -0.00078 0.00000 -0.01837 -0.01835 0.98320 D25 0.00100 -0.00011 0.00000 -0.00178 -0.00180 -0.00081 D26 -3.05229 0.00089 0.00000 0.02617 0.02614 -3.02614 D27 3.05208 -0.00099 0.00000 -0.02759 -0.02760 3.02447 D28 -0.00121 0.00001 0.00000 0.00037 0.00034 -0.00086 D29 0.61943 -0.00156 0.00000 -0.02120 -0.02116 0.59827 D30 -3.08168 0.00077 0.00000 0.02847 0.02864 -3.05304 D31 -1.16529 -0.00026 0.00000 -0.00055 -0.00060 -1.16589 D32 -2.61011 -0.00257 0.00000 -0.04926 -0.04929 -2.65940 D33 -0.02804 -0.00023 0.00000 0.00040 0.00051 -0.02752 D34 1.88835 -0.00126 0.00000 -0.02861 -0.02872 1.85963 D35 -0.60579 0.00168 0.00000 0.02433 0.02438 -0.58140 D36 1.74776 -0.00297 0.00000 -0.06686 -0.06693 1.68084 D37 -2.51445 -0.00178 0.00000 -0.05180 -0.05199 -2.56644 D38 3.08311 -0.00067 0.00000 -0.02757 -0.02747 3.05564 D39 -0.84652 -0.00531 0.00000 -0.11876 -0.11878 -0.96530 D40 1.17445 -0.00413 0.00000 -0.10370 -0.10384 1.07061 D41 1.16752 0.00079 0.00000 0.01137 0.01144 1.17896 D42 -2.76211 -0.00385 0.00000 -0.07982 -0.07987 -2.84199 D43 -0.74114 -0.00267 0.00000 -0.06476 -0.06494 -0.80608 D44 1.06296 -0.00012 0.00000 -0.00812 -0.00808 1.05488 D45 -0.88387 -0.00015 0.00000 -0.00916 -0.00908 -0.89295 D46 -2.99937 0.00024 0.00000 -0.00316 -0.00308 -3.00245 D47 -1.04083 -0.00067 0.00000 -0.01228 -0.01249 -1.05332 D48 -2.98766 -0.00070 0.00000 -0.01333 -0.01349 -3.00115 D49 1.18002 -0.00030 0.00000 -0.00733 -0.00749 1.17253 D50 -3.11298 -0.00015 0.00000 -0.00189 -0.00205 -3.11503 D51 1.22338 -0.00018 0.00000 -0.00294 -0.00305 1.22033 D52 -0.89212 0.00022 0.00000 0.00307 0.00295 -0.88918 D53 0.02157 -0.00024 0.00000 -0.00564 -0.00565 0.01592 D54 -2.00099 -0.00186 0.00000 -0.04552 -0.04582 -2.04681 D55 2.31749 -0.00322 0.00000 -0.07904 -0.07789 2.23960 D56 -2.27144 0.00296 0.00000 0.06958 0.06840 -2.20305 D57 1.98918 0.00134 0.00000 0.02970 0.02822 2.01740 D58 0.02448 -0.00002 0.00000 -0.00382 -0.00385 0.02063 D59 2.03928 0.00151 0.00000 0.03733 0.03752 2.07680 D60 0.01673 -0.00010 0.00000 -0.00255 -0.00266 0.01407 D61 -1.94797 -0.00147 0.00000 -0.03607 -0.03473 -1.98270 D62 2.06559 0.00155 0.00000 0.03567 0.03689 2.10248 D63 -0.01017 0.00010 0.00000 0.00230 0.00221 -0.00796 D64 -2.14328 0.00226 0.00000 0.03312 0.03255 -2.11073 D65 -2.08126 -0.00137 0.00000 -0.03187 -0.03314 -2.11440 D66 -0.01015 0.00010 0.00000 0.00230 0.00220 -0.00795 D67 2.12061 -0.00203 0.00000 -0.02770 -0.02722 2.09339 D68 0.01362 -0.00013 0.00000 -0.00303 -0.00291 0.01071 D69 -1.88843 0.00023 0.00000 -0.00698 -0.00694 -1.89537 D70 0.03789 0.00055 0.00000 0.00166 0.00162 0.03951 D71 2.86358 -0.00264 0.00000 -0.05576 -0.05556 2.80802 D72 1.31071 -0.00051 0.00000 -0.02056 -0.02055 1.29016 D73 -3.04615 -0.00019 0.00000 -0.01191 -0.01200 -3.05815 D74 -0.22047 -0.00338 0.00000 -0.06933 -0.06917 -0.28964 D75 -0.05214 -0.00077 0.00000 -0.00203 -0.00197 -0.05410 D76 3.04410 -0.00020 0.00000 0.00861 0.00872 3.05282 D77 -0.06156 0.00030 0.00000 0.00900 0.00898 -0.05258 D78 1.81115 0.00002 0.00000 0.00997 0.00996 1.82111 D79 -1.74351 -0.00295 0.00000 -0.03730 -0.03726 -1.78077 D80 -1.88172 0.00017 0.00000 -0.00157 -0.00157 -1.88329 D81 -0.00901 -0.00011 0.00000 -0.00060 -0.00059 -0.00960 D82 2.71951 -0.00309 0.00000 -0.04787 -0.04781 2.67170 D83 1.59642 0.00366 0.00000 0.06064 0.06057 1.65699 D84 -2.81406 0.00338 0.00000 0.06161 0.06155 -2.75250 D85 -0.08553 0.00041 0.00000 0.01434 0.01433 -0.07120 D86 1.94627 -0.00069 0.00000 -0.00353 -0.00358 1.94268 D87 -1.24350 -0.00007 0.00000 0.00810 0.00808 -1.23542 D88 -0.02275 -0.00036 0.00000 -0.00063 -0.00059 -0.02335 D89 3.07066 0.00027 0.00000 0.01100 0.01108 3.08174 D90 -2.77897 0.00235 0.00000 0.04246 0.04229 -2.73667 D91 0.31445 0.00297 0.00000 0.05409 0.05396 0.36841 D92 0.04655 0.00070 0.00000 0.00165 0.00158 0.04814 D93 -3.05680 0.00020 0.00000 -0.00761 -0.00770 -3.06449 Item Value Threshold Converged? Maximum Force 0.012348 0.000015 NO RMS Force 0.001810 0.000010 NO Maximum Displacement 0.126902 0.000060 NO RMS Displacement 0.023943 0.000040 NO Predicted change in Energy=-9.292780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373325 -0.046932 0.626922 2 6 0 -0.654797 -1.037558 1.298200 3 6 0 0.672749 -1.250263 0.936156 4 6 0 1.211047 -0.458462 -0.081871 5 6 0 0.770679 0.959601 -0.222380 6 6 0 -0.680519 1.188742 0.163037 7 1 0 -2.450329 0.054657 0.842452 8 1 0 -1.156146 -1.705685 2.014688 9 1 0 1.246110 -2.088699 1.359170 10 1 0 2.233903 -0.676681 -0.433268 11 1 0 1.499779 1.633178 0.293785 12 1 0 -1.131115 1.539202 -0.810128 13 1 0 0.778223 1.252704 -1.311728 14 1 0 -0.841893 2.015812 0.898947 15 6 0 -1.967040 -2.290819 -0.947637 16 6 0 -1.354614 -0.990853 -1.325265 17 6 0 -0.003183 -1.245210 -1.648596 18 6 0 0.216134 -2.706548 -1.454802 19 1 0 -1.960970 -0.144829 -1.654653 20 1 0 0.626798 -0.666303 -2.329056 21 8 0 -0.977877 -3.294679 -0.995534 22 8 0 1.156704 -3.463687 -1.633830 23 8 0 -3.093968 -2.660324 -0.658644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395792 0.000000 3 C 2.393752 1.392372 0.000000 4 C 2.711222 2.391929 1.397531 0.000000 5 C 2.516183 2.886657 2.497057 1.491499 0.000000 6 C 1.490657 2.499133 2.894441 2.520175 1.518890 7 H 1.103046 2.150482 3.386032 3.810949 3.511080 8 H 2.173597 1.100500 2.171520 3.399225 3.977547 9 H 3.400946 2.173031 1.100299 2.176121 3.466910 10 H 3.812175 3.387153 2.154419 1.103329 2.205202 11 H 3.344918 3.575455 3.067711 2.144631 1.118802 12 H 2.153973 3.363275 3.752938 3.163344 2.073211 13 H 3.174362 3.756404 3.365850 2.151272 1.128115 14 H 2.147401 3.085040 3.600385 3.361339 2.230100 15 C 2.804775 2.887288 3.405865 3.769260 4.311187 16 C 2.168495 2.715603 3.048199 2.900360 3.088284 17 C 2.913956 3.025117 2.671676 2.132593 2.737544 18 C 3.732762 3.335127 2.836537 2.815791 3.907305 19 H 2.358071 3.349985 3.856261 3.554392 3.276138 20 H 3.622419 3.864881 3.317338 2.331176 2.665023 21 O 3.651931 3.234222 3.261231 3.697336 4.664130 22 O 4.815211 4.214789 3.426118 3.382736 4.659043 23 O 3.382767 3.523090 4.326640 4.869704 5.313161 6 7 8 9 10 6 C 0.000000 7 H 2.209067 0.000000 8 H 3.468795 2.479486 0.000000 9 H 3.985505 4.304025 2.519372 0.000000 10 H 3.511302 4.909618 4.306249 2.486436 0.000000 11 H 2.228972 4.289069 4.600376 3.879660 2.530414 12 H 1.128233 2.583645 4.302268 4.849610 4.046666 13 H 2.075319 4.061939 4.853750 4.303207 2.571619 14 H 1.118772 2.537003 3.897842 4.628020 4.299400 15 C 3.872477 2.989857 3.126548 3.960624 4.529673 16 C 2.723983 2.644367 3.421354 3.895539 3.711041 17 C 3.108846 3.726056 3.867947 3.364352 2.608602 18 C 4.312154 4.473438 3.862932 3.059580 3.038961 19 H 2.592675 2.552410 4.067933 4.811146 4.401319 20 H 3.370579 4.477383 4.809087 4.001221 2.485338 21 O 4.640234 4.094430 3.408536 3.456174 4.181577 22 O 5.314999 5.614392 4.663853 3.294941 3.220110 23 O 4.616839 3.168388 3.437033 4.820229 5.689626 11 12 13 14 15 11 H 0.000000 12 H 2.854655 0.000000 13 H 1.800853 1.994806 0.000000 14 H 2.448685 1.797705 2.845030 0.000000 15 C 5.381237 3.922594 4.497286 4.819014 0.000000 16 C 4.201716 2.591620 3.095597 3.774922 1.485793 17 C 3.783762 3.119008 2.638873 4.222283 2.332675 18 C 4.851652 4.500786 4.001511 5.381472 2.279538 19 H 4.351379 2.058602 3.094168 3.527262 2.259465 20 H 3.595692 3.203382 2.177263 4.446437 3.357881 21 O 5.664353 4.839862 4.884931 5.639934 1.410131 22 O 5.459985 5.562509 4.742504 6.358794 3.406501 23 O 6.359543 4.638077 5.543660 5.418872 1.220663 16 17 18 19 20 16 C 0.000000 17 C 1.412660 0.000000 18 C 2.329729 1.490357 0.000000 19 H 1.091751 2.245842 3.367807 0.000000 20 H 2.244755 1.093177 2.257335 2.724573 0.000000 21 O 2.357598 2.361533 1.408008 3.364887 3.355834 22 O 3.537915 2.503437 1.220649 4.553586 2.930784 23 O 2.501373 3.540551 3.404817 2.933161 4.539879 21 22 23 21 O 0.000000 22 O 2.234373 0.000000 23 O 2.234668 4.434477 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 -1.267966 -1.350287 0.364028 2 6 0 -0.809827 -0.626532 1.466082 3 6 0 -0.836222 0.764022 1.400051 4 6 0 -1.320199 1.357158 0.230842 5 6 0 -2.424776 0.699533 -0.525471 6 6 0 -2.389176 -0.817584 -0.461305 7 1 0 -1.154866 -2.447461 0.375330 8 1 0 -0.337876 -1.140130 2.317305 9 1 0 -0.387192 1.375872 2.196713 10 1 0 -1.265821 2.455075 0.136204 11 1 0 -3.404344 1.153511 -0.232096 12 1 0 -2.235398 -1.096475 -1.543655 13 1 0 -2.297631 0.895528 -1.629131 14 1 0 -3.352422 -1.293211 -0.148917 15 6 0 1.463348 -1.140667 -0.238257 16 6 0 0.274551 -0.716303 -1.022002 17 6 0 0.265301 0.696283 -1.033036 18 6 0 1.447278 1.138813 -0.240406 19 1 0 -0.206312 -1.382120 -1.741293 20 1 0 -0.173316 1.341650 -1.798641 21 8 0 2.121154 0.005545 0.253638 22 8 0 1.943936 2.221317 0.026990 23 8 0 1.985071 -2.212968 0.022500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601941 0.8623480 0.6535892 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.1892164050 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=899243. SCF Done: E(RAM1) = -0.439463698238E-01 A.U. after 14 cycles Convg = 0.7683D-08 -V/T = 0.9991 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.10D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.21D-02 Max=2.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.98D-03 Max=8.61D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.69D-03 Max=2.55D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.46D-04 Max=4.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.27D-05 Max=5.88D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.39D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.80D-06 Max=3.84D-05 LinEq1: Iter= 8 NonCon= 48 RMS=5.14D-07 Max=1.03D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-07 Max=1.75D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.45D-08 Max=4.19D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.87 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 0.001043245 0.002056793 0.007863052 2 6 -0.000350875 0.001486780 0.002420676 3 6 0.001549848 0.001645398 0.001963381 4 6 0.003576022 0.001369918 0.008156467 5 6 -0.003058998 -0.001569433 -0.010028375 6 6 -0.002074631 -0.002018791 -0.009500666 7 1 -0.001033118 -0.000738655 -0.004583594 8 1 -0.000354909 -0.001152725 -0.001268141 9 1 -0.000672363 -0.001099380 -0.001170425 10 1 -0.001551809 -0.001126953 -0.003973325 11 1 -0.002792089 -0.000397041 0.005033484 12 1 -0.011227071 0.003918732 0.004714086 13 1 0.012235072 -0.000293575 -0.001703868 14 1 0.004800294 -0.001757721 0.003410242 15 6 -0.000567584 -0.000917119 -0.003455870 16 6 0.002349365 0.002609506 0.007091398 17 6 0.001503181 0.002383085 0.003792143 18 6 -0.000655749 -0.000509390 -0.003103775 19 1 -0.001266756 -0.002682683 -0.004623280 20 1 -0.001936859 -0.001572803 -0.003273960 21 8 -0.000226622 -0.000170532 -0.000684472 22 8 0.000434220 0.000190748 0.001217604 23 8 0.000278185 0.000345842 0.001707215 ------------------------------------------------------------------- Cartesian Forces: Max 0.012235072 RMS 0.003755047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008029765 RMS 0.001147972 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. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07261 0.00133 0.00484 0.00762 0.00829 Eigenvalues --- 0.01094 0.01163 0.01181 0.01689 0.01797 Eigenvalues --- 0.02233 0.02311 0.02459 0.02629 0.03136 Eigenvalues --- 0.03214 0.03239 0.03322 0.03430 0.03758 Eigenvalues --- 0.03806 0.04326 0.04348 0.04768 0.04874 Eigenvalues --- 0.05492 0.05678 0.05859 0.06376 0.06672 Eigenvalues --- 0.08500 0.09010 0.10843 0.11131 0.11300 Eigenvalues --- 0.12137 0.14550 0.15764 0.16739 0.23555 Eigenvalues --- 0.26235 0.26946 0.31022 0.31876 0.33727 Eigenvalues --- 0.34053 0.34608 0.34670 0.35360 0.35516 Eigenvalues --- 0.36200 0.37219 0.38582 0.38773 0.39300 Eigenvalues --- 0.40039 0.44045 0.49592 0.52880 0.60306 Eigenvalues --- 0.66601 1.17433 1.18330 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D82 R7 1 0.58218 0.54982 -0.15318 0.13782 -0.13256 R5 R1 D84 D29 D90 1 0.12990 -0.12915 -0.12766 -0.11924 -0.11473 RFO step: Lambda0=4.867893978D-07 Lambda=-8.96087561D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.02320046 RMS(Int)= 0.00345413 Iteration 2 RMS(Cart)= 0.00238382 RMS(Int)= 0.00036843 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00036839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63766 0.00011 0.00000 -0.00361 -0.00373 2.63394 R2 2.81693 0.00005 0.00000 -0.00064 -0.00051 2.81642 R3 2.08445 0.00005 0.00000 -0.00074 -0.00074 2.08371 R4 4.09786 0.00069 0.00000 0.00232 0.00230 4.10016 R5 2.63120 0.00035 0.00000 0.00495 0.00468 2.63588 R6 2.07964 0.00004 0.00000 0.00019 0.00019 2.07984 R7 2.64095 0.00010 0.00000 -0.00453 -0.00467 2.63628 R8 2.07926 0.00004 0.00000 0.00034 0.00034 2.07960 R9 2.81852 0.00004 0.00000 -0.00106 -0.00091 2.81761 R10 2.08499 0.00005 0.00000 -0.00088 -0.00088 2.08411 R11 4.03002 0.00098 0.00000 0.02166 0.02163 4.05164 R12 2.87029 0.00059 0.00000 0.00191 0.00296 2.87325 R13 2.11423 0.00026 0.00000 0.00609 0.00609 2.12032 R14 2.13183 -0.00005 0.00000 -0.00679 -0.00661 2.12522 R15 2.13205 -0.00005 0.00000 -0.00669 -0.00648 2.12557 R16 2.11417 0.00025 0.00000 0.00602 0.00602 2.12019 R17 3.76964 0.00803 0.00000 0.25110 0.25039 4.02003 R18 2.80774 0.00016 0.00000 0.00248 0.00254 2.81028 R19 2.66476 0.00007 0.00000 -0.00074 -0.00083 2.66393 R20 2.30672 0.00004 0.00000 -0.00006 -0.00006 2.30666 R21 2.66954 0.00005 0.00000 -0.00362 -0.00356 2.66598 R22 2.06311 0.00002 0.00000 0.00079 0.00079 2.06390 R23 2.81637 0.00004 0.00000 0.00005 0.00007 2.81644 R24 2.06580 0.00009 0.00000 0.00002 0.00002 2.06583 R25 2.66075 0.00012 0.00000 0.00055 0.00043 2.66118 R26 2.30669 0.00004 0.00000 -0.00008 -0.00008 2.30661 A1 2.09293 0.00035 0.00000 0.00302 0.00321 2.09615 A2 2.06465 0.00028 0.00000 0.01491 0.01446 2.07911 A3 1.69066 -0.00036 0.00000 -0.00338 -0.00338 1.68728 A4 2.02445 0.00002 0.00000 0.00169 0.00099 2.02544 A5 1.64754 -0.00040 0.00000 -0.00432 -0.00422 1.64332 A6 1.79714 -0.00061 0.00000 -0.03456 -0.03449 1.76265 A7 2.06483 0.00005 0.00000 0.00031 0.00035 2.06518 A8 2.10537 0.00000 0.00000 0.00075 0.00058 2.10595 A9 2.10702 -0.00012 0.00000 -0.00376 -0.00394 2.10308 A10 2.06020 0.00006 0.00000 0.00186 0.00187 2.06208 A11 2.10979 -0.00013 0.00000 -0.00466 -0.00484 2.10496 A12 2.10723 -0.00001 0.00000 -0.00001 -0.00019 2.10704 A13 2.08699 0.00040 0.00000 0.00480 0.00495 2.09194 A14 2.06807 0.00026 0.00000 0.01366 0.01326 2.08132 A15 1.67783 -0.00020 0.00000 0.00026 0.00025 1.67809 A16 2.01724 0.00004 0.00000 0.00398 0.00306 2.02030 A17 1.68448 -0.00056 0.00000 -0.01366 -0.01355 1.67092 A18 1.79353 -0.00066 0.00000 -0.03263 -0.03256 1.76096 A19 1.98408 0.00000 0.00000 0.00052 0.00026 1.98434 A20 1.91403 -0.00023 0.00000 -0.01684 -0.01808 1.89595 A21 1.91348 0.00015 0.00000 0.00631 0.00490 1.91838 A22 1.99845 -0.00186 0.00000 -0.04754 -0.04831 1.95014 A23 1.78464 0.00179 0.00000 0.05965 0.05979 1.84443 A24 1.85951 0.00042 0.00000 0.00595 0.00707 1.86658 A25 1.98009 0.00003 0.00000 0.00143 0.00113 1.98122 A26 1.91803 0.00007 0.00000 0.00337 0.00198 1.92001 A27 1.91885 -0.00021 0.00000 -0.01755 -0.01875 1.90011 A28 1.78193 0.00179 0.00000 0.06133 0.06153 1.84346 A29 2.00012 -0.00183 0.00000 -0.04767 -0.04844 1.95167 A30 1.85473 0.00038 0.00000 0.00736 0.00841 1.86313 A31 1.35923 -0.00180 0.00000 -0.06119 -0.06135 1.29788 A32 1.35728 -0.00178 0.00000 -0.05973 -0.05992 1.29736 A33 1.90190 -0.00002 0.00000 0.00035 0.00045 1.90235 A34 2.35400 -0.00001 0.00000 -0.00075 -0.00083 2.35317 A35 2.02656 0.00004 0.00000 0.00084 0.00076 2.02732 A36 1.71983 0.00010 0.00000 0.00825 0.00827 1.72810 A37 1.86783 0.00018 0.00000 0.00472 0.00466 1.87249 A38 1.50024 0.00135 0.00000 0.02811 0.02830 1.52854 A39 1.87021 -0.00005 0.00000 -0.00071 -0.00084 1.86937 A40 2.12440 -0.00045 0.00000 -0.01023 -0.01077 2.11363 A41 2.21655 -0.00022 0.00000 -0.00682 -0.00725 2.20930 A42 1.88611 -0.00013 0.00000 -0.00360 -0.00368 1.88243 A43 1.75424 -0.00008 0.00000 0.00050 0.00053 1.75477 A44 1.50456 0.00148 0.00000 0.02686 0.02697 1.53153 A45 1.86248 0.00008 0.00000 0.00158 0.00157 1.86405 A46 2.21233 -0.00029 0.00000 -0.00590 -0.00602 2.20631 A47 2.11226 -0.00046 0.00000 -0.00818 -0.00844 2.10381 A48 1.90413 -0.00005 0.00000 -0.00039 -0.00034 1.90379 A49 2.34973 0.00004 0.00000 0.00071 0.00066 2.35039 A50 2.02883 0.00002 0.00000 0.00000 -0.00005 2.02878 A51 1.88449 0.00003 0.00000 -0.00025 -0.00031 1.88418 D1 -0.59048 0.00081 0.00000 0.01012 0.01001 -0.58047 D2 2.66731 0.00149 0.00000 0.03669 0.03666 2.70398 D3 3.03755 -0.00066 0.00000 -0.03445 -0.03472 3.00284 D4 0.01216 0.00003 0.00000 -0.00789 -0.00806 0.00410 D5 1.13939 0.00019 0.00000 0.00367 0.00369 1.14308 D6 -1.88601 0.00088 0.00000 0.03024 0.03034 -1.85566 D7 0.55610 -0.00065 0.00000 -0.00579 -0.00577 0.55033 D8 2.53833 0.00163 0.00000 0.07302 0.07322 2.61156 D9 -1.70928 0.00201 0.00000 0.07364 0.07361 -1.63567 D10 -3.06117 0.00084 0.00000 0.04134 0.04124 -3.01993 D11 -1.07894 0.00312 0.00000 0.12015 0.12024 -0.95871 D12 0.95663 0.00351 0.00000 0.12077 0.12062 1.07725 D13 -1.19834 -0.00006 0.00000 0.00019 0.00014 -1.19820 D14 0.78389 0.00222 0.00000 0.07900 0.07913 0.86302 D15 2.81946 0.00261 0.00000 0.07962 0.07952 2.89898 D16 0.97771 -0.00023 0.00000 -0.00655 -0.00661 0.97110 D17 -0.95908 -0.00027 0.00000 -0.01027 -0.01026 -0.96934 D18 3.09813 -0.00051 0.00000 -0.01309 -0.01315 3.08498 D19 3.08728 -0.00001 0.00000 -0.00481 -0.00465 3.08263 D20 1.15048 -0.00005 0.00000 -0.00854 -0.00829 1.14219 D21 -1.07549 -0.00029 0.00000 -0.01135 -0.01118 -1.08667 D22 -1.13723 -0.00024 0.00000 -0.01157 -0.01157 -1.14879 D23 -3.07402 -0.00028 0.00000 -0.01530 -0.01521 -3.08923 D24 0.98320 -0.00052 0.00000 -0.01811 -0.01810 0.96510 D25 -0.00081 -0.00006 0.00000 -0.00064 -0.00066 -0.00147 D26 -3.02614 0.00069 0.00000 0.02667 0.02667 -2.99948 D27 3.02447 -0.00074 0.00000 -0.02692 -0.02696 2.99751 D28 -0.00086 0.00001 0.00000 0.00039 0.00037 -0.00049 D29 0.59827 -0.00078 0.00000 -0.01190 -0.01180 0.58647 D30 -3.05304 0.00073 0.00000 0.03707 0.03727 -3.01577 D31 -1.16589 -0.00009 0.00000 0.00288 0.00286 -1.16303 D32 -2.65940 -0.00153 0.00000 -0.03949 -0.03949 -2.69889 D33 -0.02752 -0.00003 0.00000 0.00948 0.00958 -0.01795 D34 1.85963 -0.00085 0.00000 -0.02471 -0.02483 1.83479 D35 -0.58140 0.00087 0.00000 0.01527 0.01526 -0.56614 D36 1.68084 -0.00188 0.00000 -0.06397 -0.06393 1.61691 D37 -2.56644 -0.00143 0.00000 -0.06286 -0.06305 -2.62949 D38 3.05564 -0.00065 0.00000 -0.03505 -0.03501 3.02064 D39 -0.96530 -0.00340 0.00000 -0.11429 -0.11420 -1.07950 D40 1.07061 -0.00295 0.00000 -0.11318 -0.11332 0.95728 D41 1.17896 0.00039 0.00000 0.00846 0.00848 1.18744 D42 -2.84199 -0.00236 0.00000 -0.07079 -0.07071 -2.91269 D43 -0.80608 -0.00191 0.00000 -0.06967 -0.06983 -0.87591 D44 1.05488 -0.00016 0.00000 -0.01172 -0.01170 1.04318 D45 -0.89295 -0.00017 0.00000 -0.01249 -0.01244 -0.90539 D46 -3.00245 0.00004 0.00000 -0.00893 -0.00885 -3.01131 D47 -1.05332 -0.00042 0.00000 -0.01405 -0.01424 -1.06756 D48 -3.00115 -0.00043 0.00000 -0.01482 -0.01499 -3.01614 D49 1.17253 -0.00022 0.00000 -0.01126 -0.01140 1.16113 D50 -3.11503 -0.00012 0.00000 -0.00573 -0.00590 -3.12093 D51 1.22033 -0.00013 0.00000 -0.00650 -0.00665 1.21368 D52 -0.88918 0.00008 0.00000 -0.00294 -0.00306 -0.89223 D53 0.01592 -0.00016 0.00000 -0.00617 -0.00618 0.00974 D54 -2.04681 -0.00135 0.00000 -0.04808 -0.04842 -2.09524 D55 2.23960 -0.00207 0.00000 -0.07248 -0.07173 2.16787 D56 -2.20305 0.00184 0.00000 0.05978 0.05901 -2.14404 D57 2.01740 0.00065 0.00000 0.01787 0.01677 2.03417 D58 0.02063 -0.00007 0.00000 -0.00653 -0.00654 0.01409 D59 2.07680 0.00110 0.00000 0.03817 0.03838 2.11519 D60 0.01407 -0.00009 0.00000 -0.00375 -0.00386 0.01021 D61 -1.98270 -0.00081 0.00000 -0.02815 -0.02717 -2.00987 D62 2.10248 0.00110 0.00000 0.03879 0.04005 2.14253 D63 -0.00796 0.00007 0.00000 0.00268 0.00256 -0.00540 D64 -2.11073 0.00114 0.00000 0.02554 0.02519 -2.08554 D65 -2.11440 -0.00099 0.00000 -0.03417 -0.03549 -2.14988 D66 -0.00795 0.00007 0.00000 0.00267 0.00256 -0.00539 D67 2.09339 -0.00100 0.00000 -0.01932 -0.01905 2.07434 D68 0.01071 -0.00009 0.00000 -0.00356 -0.00342 0.00730 D69 -1.89537 -0.00004 0.00000 -0.01472 -0.01468 -1.91005 D70 0.03951 0.00018 0.00000 -0.00661 -0.00664 0.03287 D71 2.80802 -0.00164 0.00000 -0.05158 -0.05144 2.75658 D72 1.29016 -0.00048 0.00000 -0.02839 -0.02838 1.26178 D73 -3.05815 -0.00026 0.00000 -0.02028 -0.02034 -3.07849 D74 -0.28964 -0.00207 0.00000 -0.06525 -0.06514 -0.35477 D75 -0.05410 -0.00025 0.00000 0.00986 0.00991 -0.04420 D76 3.05282 0.00010 0.00000 0.02061 0.02068 3.07350 D77 -0.05258 0.00024 0.00000 0.01197 0.01195 -0.04063 D78 1.82111 0.00013 0.00000 0.01172 0.01169 1.83280 D79 -1.78077 -0.00149 0.00000 -0.01810 -0.01810 -1.79887 D80 -1.88329 0.00007 0.00000 0.00112 0.00113 -1.88216 D81 -0.00960 -0.00004 0.00000 0.00087 0.00088 -0.00872 D82 2.67170 -0.00166 0.00000 -0.02895 -0.02891 2.64279 D83 1.65699 0.00207 0.00000 0.05002 0.04997 1.70696 D84 -2.75250 0.00196 0.00000 0.04977 0.04972 -2.70279 D85 -0.07120 0.00034 0.00000 0.01994 0.01992 -0.05128 D86 1.94268 -0.00026 0.00000 0.00195 0.00190 1.94458 D87 -1.23542 0.00011 0.00000 0.01328 0.01325 -1.22217 D88 -0.02335 -0.00011 0.00000 0.00518 0.00520 -0.01815 D89 3.08174 0.00026 0.00000 0.01650 0.01655 3.09829 D90 -2.73667 0.00135 0.00000 0.03241 0.03232 -2.70435 D91 0.36841 0.00172 0.00000 0.04373 0.04367 0.41208 D92 0.04814 0.00022 0.00000 -0.00934 -0.00938 0.03876 D93 -3.06449 -0.00007 0.00000 -0.01834 -0.01839 -3.08289 Item Value Threshold Converged? Maximum Force 0.008030 0.000015 NO RMS Force 0.001148 0.000010 NO Maximum Displacement 0.136432 0.000060 NO RMS Displacement 0.023864 0.000040 NO Predicted change in Energy=-5.340297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374258 -0.034906 0.627515 2 6 0 -0.658596 -1.021681 1.303411 3 6 0 0.671922 -1.237383 0.944529 4 6 0 1.214141 -0.453613 -0.074246 5 6 0 0.770466 0.960277 -0.239156 6 6 0 -0.681503 1.194012 0.146785 7 1 0 -2.458466 0.058572 0.805281 8 1 0 -1.165878 -1.703082 2.003186 9 1 0 1.231982 -2.090600 1.356117 10 1 0 2.222561 -0.686932 -0.454980 11 1 0 1.466129 1.624017 0.339154 12 1 0 -1.183596 1.580195 -0.782701 13 1 0 0.850419 1.263366 -1.319206 14 1 0 -0.782255 1.995439 0.925469 15 6 0 -1.960966 -2.301127 -0.937792 16 6 0 -1.355295 -0.996969 -1.317151 17 6 0 -0.006810 -1.246345 -1.648333 18 6 0 0.220031 -2.707275 -1.459907 19 1 0 -1.972818 -0.172301 -1.679678 20 1 0 0.604873 -0.675417 -2.351858 21 8 0 -0.971014 -3.302698 -1.001643 22 8 0 1.166821 -3.457959 -1.632937 23 8 0 -3.081539 -2.671227 -0.625896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393820 0.000000 3 C 2.394431 1.394849 0.000000 4 C 2.714331 2.393279 1.395062 0.000000 5 C 2.518204 2.889618 2.498105 1.491016 0.000000 6 C 1.490386 2.499521 2.894795 2.521306 1.520459 7 H 1.102654 2.157455 3.390902 3.811029 3.511399 8 H 2.172258 1.100603 2.171438 3.397262 3.983844 9 H 3.398415 2.172476 1.100478 2.173933 3.473578 10 H 3.812354 3.391912 2.160116 1.102864 2.206458 11 H 3.301965 3.527601 3.030652 2.133294 1.122025 12 H 2.152582 3.375981 3.790121 3.222953 2.120872 13 H 3.228687 3.791660 3.377884 2.151798 1.124617 14 H 2.135777 3.043214 3.544874 3.314043 2.199740 15 C 2.816057 2.890699 3.406873 3.773635 4.311099 16 C 2.169713 2.711706 3.046737 2.905521 3.084112 17 C 2.918388 3.031187 2.680241 2.144037 2.731139 18 C 3.747085 3.353974 2.854137 2.826181 3.904376 19 H 2.387529 3.368597 3.874986 3.579561 3.299007 20 H 3.633714 3.882943 3.344617 2.368105 2.677018 21 O 3.673585 3.257900 3.279077 3.708402 4.667665 22 O 4.825352 4.229626 3.437908 3.384945 4.649788 23 O 3.381722 3.509114 4.314002 4.865695 5.308044 6 7 8 9 10 6 C 0.000000 7 H 2.209172 0.000000 8 H 3.474766 2.491823 0.000000 9 H 3.989058 4.306015 2.513683 0.000000 10 H 3.511931 4.904697 4.307745 2.496319 0.000000 11 H 2.198688 4.250922 4.556979 3.858422 2.557992 12 H 1.124802 2.542109 4.305971 4.887156 4.104774 13 H 2.121491 4.112626 4.889127 4.307207 2.536399 14 H 1.121956 2.564290 3.871395 4.575842 4.257896 15 C 3.876768 2.975566 3.104702 3.937164 4.510059 16 C 2.719836 2.614551 3.399870 3.877679 3.693307 17 C 3.103708 3.705894 3.858192 3.357692 2.589813 18 C 4.314425 4.467139 3.862921 3.055213 3.016917 19 H 2.621121 2.542475 4.069144 4.813177 4.400675 20 H 3.375314 4.459856 4.812283 4.018095 2.493029 21 O 4.650065 4.095805 3.409654 3.446941 4.164132 22 O 5.312677 5.608351 4.662882 3.287608 3.190730 23 O 4.614898 3.144565 3.393985 4.782465 5.665697 11 12 13 14 15 11 H 0.000000 12 H 2.877763 0.000000 13 H 1.805360 2.127307 0.000000 14 H 2.353072 1.803149 2.870561 0.000000 15 C 5.364916 3.961441 4.555763 4.829243 0.000000 16 C 4.192058 2.637592 3.158211 3.783151 1.487138 17 C 3.789278 3.181740 2.672417 4.211287 2.331558 18 C 4.852780 4.561926 4.022832 5.367506 2.279102 19 H 4.373648 2.121009 3.187750 3.592120 2.254426 20 H 3.642897 3.278515 2.210326 4.449547 3.350530 21 O 5.657731 4.892419 4.926196 5.640890 1.409690 22 O 5.459414 5.624087 4.742303 6.331184 3.406543 23 O 6.329433 4.658472 5.605533 5.428740 1.220630 16 17 18 19 20 16 C 0.000000 17 C 1.410773 0.000000 18 C 2.329630 1.490395 0.000000 19 H 1.092171 2.240478 3.359015 0.000000 20 H 2.239704 1.093189 2.252138 2.710986 0.000000 21 O 2.358729 2.361458 1.408234 3.355999 3.348000 22 O 3.537974 2.503774 1.220605 4.544784 2.928339 23 O 2.502177 3.539721 3.405472 2.929906 4.533414 21 22 23 21 O 0.000000 22 O 2.234497 0.000000 23 O 2.234783 4.436399 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 -1.281344 -1.352546 0.350589 2 6 0 -0.821122 -0.644235 1.459292 3 6 0 -0.840949 0.749570 1.409108 4 6 0 -1.319457 1.359628 0.249342 5 6 0 -2.415819 0.716103 -0.529756 6 6 0 -2.390656 -0.803316 -0.479486 7 1 0 -1.150282 -2.446975 0.320700 8 1 0 -0.329374 -1.166156 2.294224 9 1 0 -0.366097 1.345604 2.203029 10 1 0 -1.232890 2.453729 0.140910 11 1 0 -3.397340 1.127393 -0.174232 12 1 0 -2.275835 -1.139838 -1.546608 13 1 0 -2.322088 0.985784 -1.617529 14 1 0 -3.362839 -1.224561 -0.110435 15 6 0 1.463942 -1.141073 -0.240054 16 6 0 0.273192 -0.712104 -1.020873 17 6 0 0.269070 0.698635 -1.029940 18 6 0 1.454964 1.138012 -0.241345 19 1 0 -0.178816 -1.369163 -1.767063 20 1 0 -0.148981 1.341331 -1.809194 21 8 0 2.131609 0.002292 0.243850 22 8 0 1.947540 2.219568 0.037011 23 8 0 1.972552 -2.216759 0.032255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590607 0.8608375 0.6526333 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.9679528753 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=899243. SCF Done: E(RAM1) = -0.493104598951E-01 A.U. after 14 cycles Convg = 0.8632D-08 -V/T = 0.9990 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.93D-03 Max=8.36D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.76D-03 Max=2.71D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.59D-04 Max=4.78D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.28D-05 Max=5.78D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.28D-05 Max=1.47D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.77D-06 Max=2.97D-05 LinEq1: Iter= 8 NonCon= 46 RMS=4.29D-07 Max=8.29D-06 LinEq1: Iter= 9 NonCon= 9 RMS=1.05D-07 Max=1.66D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-08 Max=3.43D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.72D-09 Max=5.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.85 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 0.000377686 0.001254096 0.003728519 2 6 -0.000260883 0.000784739 0.001414576 3 6 0.000843839 0.000829073 0.001066695 4 6 0.002029099 0.000913370 0.003990075 5 6 -0.001917168 -0.001014232 -0.004769513 6 6 -0.000670664 -0.001310351 -0.004728247 7 1 -0.000528957 -0.000585688 -0.002635654 8 1 -0.000148137 -0.000523832 -0.000571256 9 1 -0.000306539 -0.000484560 -0.000505657 10 1 -0.000985800 -0.000852258 -0.002220866 11 1 -0.001333390 -0.000186587 0.002138413 12 1 -0.005914079 0.002443335 0.002790451 13 1 0.006705245 0.000037870 -0.000730707 14 1 0.002203396 -0.000938363 0.001479318 15 6 -0.000265870 -0.000405974 -0.001533574 16 6 0.001059889 0.001036093 0.003362362 17 6 0.000523124 0.000873772 0.001339723 18 6 -0.000205570 -0.000206447 -0.001374630 19 1 -0.000581976 -0.001318081 -0.002073472 20 1 -0.000837653 -0.000473287 -0.001178186 21 8 -0.000227894 -0.000182252 -0.000735146 22 8 0.000244537 0.000111278 0.000702914 23 8 0.000197764 0.000198288 0.001043864 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705245 RMS 0.001901858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004221654 RMS 0.000584029 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. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06958 0.00128 0.00458 0.00821 0.00827 Eigenvalues --- 0.01085 0.01145 0.01162 0.01653 0.01790 Eigenvalues --- 0.02158 0.02307 0.02457 0.02508 0.03168 Eigenvalues --- 0.03279 0.03312 0.03425 0.03481 0.03769 Eigenvalues --- 0.03788 0.04095 0.04355 0.04813 0.04908 Eigenvalues --- 0.05345 0.05669 0.05913 0.06160 0.06616 Eigenvalues --- 0.08283 0.08597 0.10888 0.11109 0.11274 Eigenvalues --- 0.12162 0.14519 0.15789 0.16728 0.23559 Eigenvalues --- 0.26848 0.27194 0.31275 0.31736 0.33646 Eigenvalues --- 0.33669 0.34571 0.34614 0.35410 0.35512 Eigenvalues --- 0.36200 0.37228 0.38656 0.38788 0.39338 Eigenvalues --- 0.40087 0.43969 0.49512 0.53288 0.60496 Eigenvalues --- 0.66612 1.17449 1.18344 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D82 D84 1 0.57963 0.55628 -0.14985 0.13769 -0.12984 R7 R5 R1 D29 D90 1 -0.12979 0.12874 -0.12730 -0.11651 -0.11420 RFO step: Lambda0=1.441501553D-07 Lambda=-3.38292203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02407074 RMS(Int)= 0.00246474 Iteration 2 RMS(Cart)= 0.00173536 RMS(Int)= 0.00028754 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00028753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63394 0.00012 0.00000 -0.00171 -0.00179 2.63214 R2 2.81642 0.00011 0.00000 0.00005 0.00015 2.81658 R3 2.08371 0.00005 0.00000 -0.00050 -0.00050 2.08321 R4 4.10016 0.00028 0.00000 -0.00660 -0.00661 4.09356 R5 2.63588 0.00022 0.00000 0.00386 0.00365 2.63953 R6 2.07984 0.00003 0.00000 0.00009 0.00009 2.07992 R7 2.63628 0.00011 0.00000 -0.00319 -0.00331 2.63298 R8 2.07960 0.00003 0.00000 0.00025 0.00025 2.07985 R9 2.81761 0.00009 0.00000 -0.00070 -0.00057 2.81704 R10 2.08411 0.00005 0.00000 -0.00076 -0.00076 2.08335 R11 4.05164 0.00049 0.00000 0.02376 0.02373 4.07537 R12 2.87325 0.00039 0.00000 0.00274 0.00371 2.87696 R13 2.12032 0.00017 0.00000 0.00594 0.00594 2.12626 R14 2.12522 0.00005 0.00000 -0.00409 -0.00387 2.12135 R15 2.12557 0.00004 0.00000 -0.00425 -0.00403 2.12154 R16 2.12019 0.00016 0.00000 0.00593 0.00593 2.12612 R17 4.02003 0.00422 0.00000 0.23620 0.23552 4.25555 R18 2.81028 0.00008 0.00000 0.00257 0.00260 2.81289 R19 2.66393 0.00006 0.00000 -0.00090 -0.00096 2.66296 R20 2.30666 0.00003 0.00000 -0.00007 -0.00007 2.30659 R21 2.66598 0.00007 0.00000 -0.00339 -0.00339 2.66259 R22 2.06390 0.00002 0.00000 0.00096 0.00096 2.06487 R23 2.81644 0.00002 0.00000 -0.00104 -0.00103 2.81541 R24 2.06583 0.00004 0.00000 -0.00022 -0.00022 2.06561 R25 2.66118 0.00009 0.00000 0.00083 0.00076 2.66194 R26 2.30661 0.00002 0.00000 -0.00006 -0.00006 2.30655 A1 2.09615 0.00010 0.00000 -0.00124 -0.00105 2.09510 A2 2.07911 0.00015 0.00000 0.01219 0.01185 2.09095 A3 1.68728 -0.00014 0.00000 0.00157 0.00154 1.68882 A4 2.02544 0.00003 0.00000 0.00290 0.00247 2.02790 A5 1.64332 -0.00006 0.00000 0.00441 0.00450 1.64781 A6 1.76265 -0.00044 0.00000 -0.03910 -0.03903 1.72362 A7 2.06518 0.00002 0.00000 -0.00101 -0.00096 2.06422 A8 2.10595 0.00000 0.00000 0.00092 0.00079 2.10674 A9 2.10308 -0.00007 0.00000 -0.00269 -0.00284 2.10024 A10 2.06208 0.00002 0.00000 0.00093 0.00094 2.06302 A11 2.10496 -0.00008 0.00000 -0.00388 -0.00399 2.10096 A12 2.10704 0.00001 0.00000 0.00019 0.00008 2.10712 A13 2.09194 0.00014 0.00000 0.00145 0.00160 2.09354 A14 2.08132 0.00014 0.00000 0.01097 0.01067 2.09200 A15 1.67809 -0.00008 0.00000 0.00547 0.00543 1.68352 A16 2.02030 0.00003 0.00000 0.00583 0.00503 2.02533 A17 1.67092 -0.00018 0.00000 -0.01075 -0.01066 1.66026 A18 1.76096 -0.00044 0.00000 -0.03651 -0.03642 1.72454 A19 1.98434 -0.00002 0.00000 -0.00090 -0.00109 1.98326 A20 1.89595 -0.00022 0.00000 -0.01611 -0.01690 1.87906 A21 1.91838 0.00008 0.00000 0.00346 0.00208 1.92046 A22 1.95014 -0.00078 0.00000 -0.03728 -0.03771 1.91243 A23 1.84443 0.00093 0.00000 0.05709 0.05725 1.90168 A24 1.86658 0.00005 0.00000 -0.00422 -0.00345 1.86312 A25 1.98122 0.00000 0.00000 0.00051 0.00020 1.98141 A26 1.92001 0.00006 0.00000 0.00173 0.00040 1.92041 A27 1.90011 -0.00022 0.00000 -0.01819 -0.01896 1.88115 A28 1.84346 0.00093 0.00000 0.05811 0.05829 1.90176 A29 1.95167 -0.00078 0.00000 -0.03805 -0.03846 1.91322 A30 1.86313 0.00005 0.00000 -0.00169 -0.00101 1.86213 A31 1.29788 -0.00093 0.00000 -0.05791 -0.05808 1.23980 A32 1.29736 -0.00093 0.00000 -0.05723 -0.05742 1.23994 A33 1.90235 -0.00002 0.00000 0.00028 0.00027 1.90262 A34 2.35317 0.00000 0.00000 -0.00078 -0.00081 2.35236 A35 2.02732 0.00003 0.00000 0.00082 0.00079 2.02811 A36 1.72810 0.00007 0.00000 0.00955 0.00957 1.73767 A37 1.87249 0.00008 0.00000 0.00410 0.00402 1.87651 A38 1.52854 0.00055 0.00000 0.01675 0.01689 1.54543 A39 1.86937 -0.00001 0.00000 -0.00094 -0.00104 1.86834 A40 2.11363 -0.00022 0.00000 -0.00759 -0.00788 2.10575 A41 2.20930 -0.00012 0.00000 -0.00582 -0.00599 2.20331 A42 1.88243 -0.00005 0.00000 -0.00359 -0.00370 1.87873 A43 1.75477 -0.00004 0.00000 -0.00302 -0.00296 1.75181 A44 1.53153 0.00057 0.00000 0.01362 0.01366 1.54519 A45 1.86405 0.00003 0.00000 0.00213 0.00211 1.86617 A46 2.20631 -0.00012 0.00000 -0.00386 -0.00382 2.20250 A47 2.10381 -0.00018 0.00000 -0.00257 -0.00262 2.10119 A48 1.90379 -0.00003 0.00000 -0.00061 -0.00063 1.90316 A49 2.35039 0.00002 0.00000 0.00103 0.00101 2.35140 A50 2.02878 0.00002 0.00000 -0.00021 -0.00022 2.02856 A51 1.88418 0.00003 0.00000 0.00018 0.00006 1.88424 D1 -0.58047 0.00023 0.00000 -0.00257 -0.00271 -0.58318 D2 2.70398 0.00062 0.00000 0.01968 0.01963 2.72361 D3 3.00284 -0.00048 0.00000 -0.03838 -0.03860 2.96424 D4 0.00410 -0.00009 0.00000 -0.01613 -0.01625 -0.01216 D5 1.14308 0.00009 0.00000 0.00330 0.00328 1.14636 D6 -1.85566 0.00048 0.00000 0.02555 0.02563 -1.83004 D7 0.55033 -0.00016 0.00000 0.00629 0.00636 0.55669 D8 2.61156 0.00106 0.00000 0.08145 0.08158 2.69314 D9 -1.63567 0.00103 0.00000 0.06986 0.06978 -1.56589 D10 -3.01993 0.00056 0.00000 0.04336 0.04333 -2.97660 D11 -0.95871 0.00177 0.00000 0.11851 0.11855 -0.84015 D12 1.07725 0.00174 0.00000 0.10692 0.10676 1.18401 D13 -1.19820 0.00003 0.00000 0.00202 0.00204 -1.19616 D14 0.86302 0.00124 0.00000 0.07718 0.07726 0.94028 D15 2.89898 0.00122 0.00000 0.06559 0.06546 2.96444 D16 0.97110 -0.00013 0.00000 -0.01238 -0.01244 0.95866 D17 -0.96934 -0.00017 0.00000 -0.01632 -0.01633 -0.98568 D18 3.08498 -0.00026 0.00000 -0.01695 -0.01699 3.06799 D19 3.08263 -0.00006 0.00000 -0.01260 -0.01244 3.07019 D20 1.14219 -0.00010 0.00000 -0.01655 -0.01634 1.12585 D21 -1.08667 -0.00019 0.00000 -0.01717 -0.01700 -1.10366 D22 -1.14879 -0.00013 0.00000 -0.01564 -0.01567 -1.16446 D23 -3.08923 -0.00017 0.00000 -0.01958 -0.01956 -3.10879 D24 0.96510 -0.00026 0.00000 -0.02021 -0.02022 0.94487 D25 -0.00147 -0.00002 0.00000 0.00076 0.00073 -0.00074 D26 -2.99948 0.00039 0.00000 0.02231 0.02233 -2.97715 D27 2.99751 -0.00040 0.00000 -0.02115 -0.02122 2.97630 D28 -0.00049 0.00000 0.00000 0.00040 0.00038 -0.00011 D29 0.58647 -0.00024 0.00000 -0.00179 -0.00166 0.58481 D30 -3.01577 0.00052 0.00000 0.04387 0.04402 -2.97175 D31 -1.16303 -0.00001 0.00000 0.00721 0.00723 -1.15580 D32 -2.69889 -0.00065 0.00000 -0.02371 -0.02368 -2.72257 D33 -0.01795 0.00011 0.00000 0.02194 0.02200 0.00405 D34 1.83479 -0.00042 0.00000 -0.01472 -0.01479 1.82000 D35 -0.56614 0.00030 0.00000 0.00567 0.00562 -0.56052 D36 1.61691 -0.00091 0.00000 -0.05621 -0.05613 1.56078 D37 -2.62949 -0.00093 0.00000 -0.06861 -0.06872 -2.69821 D38 3.02064 -0.00046 0.00000 -0.03982 -0.03986 2.98078 D39 -1.07950 -0.00167 0.00000 -0.10169 -0.10161 -1.18111 D40 0.95728 -0.00169 0.00000 -0.11409 -0.11420 0.84309 D41 1.18744 0.00013 0.00000 0.00591 0.00588 1.19333 D42 -2.91269 -0.00108 0.00000 -0.05597 -0.05587 -2.96856 D43 -0.87591 -0.00110 0.00000 -0.06837 -0.06846 -0.94436 D44 1.04318 -0.00013 0.00000 -0.01951 -0.01950 1.02369 D45 -0.90539 -0.00013 0.00000 -0.01941 -0.01938 -0.92477 D46 -3.01131 -0.00005 0.00000 -0.01923 -0.01916 -3.03047 D47 -1.06756 -0.00022 0.00000 -0.01999 -0.02011 -1.08767 D48 -3.01614 -0.00023 0.00000 -0.01989 -0.01999 -3.03613 D49 1.16113 -0.00015 0.00000 -0.01971 -0.01977 1.14136 D50 -3.12093 -0.00011 0.00000 -0.01533 -0.01550 -3.13643 D51 1.21368 -0.00012 0.00000 -0.01523 -0.01538 1.19830 D52 -0.89223 -0.00004 0.00000 -0.01505 -0.01516 -0.90740 D53 0.00974 -0.00010 0.00000 -0.00740 -0.00741 0.00233 D54 -2.09524 -0.00079 0.00000 -0.04883 -0.04917 -2.14441 D55 2.16787 -0.00100 0.00000 -0.06133 -0.06096 2.10691 D56 -2.14404 0.00083 0.00000 0.04419 0.04378 -2.10026 D57 2.03417 0.00014 0.00000 0.00276 0.00203 2.03619 D58 0.01409 -0.00007 0.00000 -0.00974 -0.00976 0.00433 D59 2.11519 0.00063 0.00000 0.03497 0.03516 2.15035 D60 0.01021 -0.00007 0.00000 -0.00646 -0.00659 0.00361 D61 -2.00987 -0.00028 0.00000 -0.01896 -0.01838 -2.02825 D62 2.14253 0.00064 0.00000 0.03975 0.04080 2.18334 D63 -0.00540 0.00004 0.00000 0.00374 0.00360 -0.00180 D64 -2.08554 0.00045 0.00000 0.02001 0.01989 -2.06565 D65 -2.14988 -0.00056 0.00000 -0.03355 -0.03475 -2.18463 D66 -0.00539 0.00004 0.00000 0.00374 0.00359 -0.00180 D67 2.07434 -0.00036 0.00000 -0.01185 -0.01188 2.06247 D68 0.00730 -0.00006 0.00000 -0.00504 -0.00485 0.00244 D69 -1.91005 -0.00014 0.00000 -0.02391 -0.02385 -1.93391 D70 0.03287 -0.00003 0.00000 -0.01598 -0.01601 0.01685 D71 2.75658 -0.00079 0.00000 -0.04815 -0.04807 2.70851 D72 1.26178 -0.00035 0.00000 -0.03830 -0.03826 1.22351 D73 -3.07849 -0.00024 0.00000 -0.03038 -0.03042 -3.10891 D74 -0.35477 -0.00101 0.00000 -0.06254 -0.06248 -0.41726 D75 -0.04420 0.00004 0.00000 0.02207 0.02211 -0.02209 D76 3.07350 0.00021 0.00000 0.03341 0.03348 3.10698 D77 -0.04063 0.00017 0.00000 0.01971 0.01967 -0.02096 D78 1.83280 0.00012 0.00000 0.01573 0.01569 1.84850 D79 -1.79887 -0.00049 0.00000 0.00635 0.00634 -1.79253 D80 -1.88216 0.00005 0.00000 0.00770 0.00770 -1.87446 D81 -0.00872 0.00000 0.00000 0.00372 0.00372 -0.00501 D82 2.64279 -0.00060 0.00000 -0.00566 -0.00564 2.63715 D83 1.70696 0.00090 0.00000 0.04260 0.04255 1.74952 D84 -2.70279 0.00085 0.00000 0.03861 0.03857 -2.66422 D85 -0.05128 0.00024 0.00000 0.02923 0.02922 -0.02206 D86 1.94458 -0.00003 0.00000 0.00529 0.00520 1.94978 D87 -1.22217 0.00014 0.00000 0.01641 0.01634 -1.20583 D88 -0.01815 0.00002 0.00000 0.00974 0.00976 -0.00839 D89 3.09829 0.00020 0.00000 0.02086 0.02090 3.11919 D90 -2.70435 0.00057 0.00000 0.01900 0.01897 -2.68538 D91 0.41208 0.00075 0.00000 0.03012 0.03011 0.44220 D92 0.03876 -0.00004 0.00000 -0.01976 -0.01980 0.01896 D93 -3.08289 -0.00018 0.00000 -0.02860 -0.02864 -3.11153 Item Value Threshold Converged? Maximum Force 0.004222 0.000015 NO RMS Force 0.000584 0.000010 NO Maximum Displacement 0.142371 0.000060 NO RMS Displacement 0.024473 0.000040 NO Predicted change in Energy=-2.050157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376542 -0.023676 0.619991 2 6 0 -0.665116 -1.003319 1.308658 3 6 0 0.668048 -1.224206 0.955286 4 6 0 1.214427 -0.452800 -0.068296 5 6 0 0.773675 0.959311 -0.252431 6 6 0 -0.679678 1.200041 0.131738 7 1 0 -2.467250 0.059416 0.756773 8 1 0 -1.178491 -1.690297 1.998539 9 1 0 1.216476 -2.086691 1.363560 10 1 0 2.205108 -0.708128 -0.479123 11 1 0 1.442487 1.610375 0.375907 12 1 0 -1.224916 1.626204 -0.752283 13 1 0 0.925759 1.273641 -1.319309 14 1 0 -0.731751 1.973522 0.947126 15 6 0 -1.953302 -2.316276 -0.926183 16 6 0 -1.360200 -1.006236 -1.310503 17 6 0 -0.014678 -1.246447 -1.652695 18 6 0 0.224758 -2.705846 -1.472477 19 1 0 -1.990533 -0.200644 -1.694763 20 1 0 0.582490 -0.672014 -2.365597 21 8 0 -0.962338 -3.313831 -1.019251 22 8 0 1.180566 -3.446446 -1.639021 23 8 0 -3.062647 -2.689292 -0.579684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392871 0.000000 3 C 2.394587 1.396779 0.000000 4 C 2.714960 2.394109 1.393311 0.000000 5 C 2.520083 2.891200 2.497495 1.490713 0.000000 6 C 1.490468 2.498029 2.893367 2.521812 1.522424 7 H 1.102387 2.163717 3.393699 3.807605 3.511681 8 H 2.171922 1.100649 2.171480 3.395476 3.987260 9 H 3.395978 2.171888 1.100609 2.172513 3.476439 10 H 3.808509 3.394332 2.164814 1.102461 2.209240 11 H 3.267511 3.484740 2.995043 2.122739 1.125168 12 H 2.151332 3.387513 3.824126 3.277269 2.165402 13 H 3.277881 3.823826 3.388132 2.151503 1.122569 14 H 2.124046 2.999454 3.490697 3.271961 2.175746 15 C 2.824769 2.894443 3.406468 3.773993 4.315069 16 C 2.166218 2.709826 3.048787 2.911713 3.088092 17 C 2.918038 3.041677 2.695955 2.156594 2.729030 18 C 3.759870 3.380117 2.878506 2.833264 3.901692 19 H 2.401330 3.379579 3.890821 3.602880 3.326659 20 H 3.629310 3.894411 3.367566 2.392696 2.676424 21 O 3.699162 3.293322 3.305070 3.718618 4.675628 22 O 4.832939 4.250204 3.454194 3.380864 4.636689 23 O 3.374563 3.486617 4.291934 4.853532 5.304410 6 7 8 9 10 6 C 0.000000 7 H 2.210680 0.000000 8 H 3.476753 2.502874 0.000000 9 H 3.989410 4.306252 2.509222 0.000000 10 H 3.512300 4.893618 4.307227 2.504657 0.000000 11 H 2.175219 4.223338 4.516292 3.833384 2.586140 12 H 1.122672 2.505089 4.309102 4.921664 4.157979 13 H 2.165267 4.158962 4.921474 4.309772 2.504007 14 H 1.125096 2.590751 3.837787 4.522646 4.224994 15 C 3.886618 2.956416 3.089690 3.917031 4.480891 16 C 2.722283 2.575811 3.383891 3.867461 3.673075 17 C 3.100279 3.677761 3.857846 3.364453 2.567978 18 C 4.318271 4.456808 3.879227 3.067566 2.983189 19 H 2.648842 2.510959 4.064352 4.816162 4.397581 20 H 3.366651 4.425506 4.814939 4.038547 2.488570 21 O 4.666874 4.098514 3.433605 3.454113 4.136925 22 O 5.309043 5.597987 4.677719 3.296319 3.145384 23 O 4.616446 3.113842 3.345933 4.738166 5.628887 11 12 13 14 15 11 H 0.000000 12 H 2.896223 0.000000 13 H 1.803928 2.251937 0.000000 14 H 2.277165 1.803284 2.893769 0.000000 15 C 5.352141 4.012971 4.618554 4.837751 0.000000 16 C 4.188758 2.694375 3.228548 3.790883 1.488515 17 C 3.794732 3.244617 2.710426 4.200174 2.330369 18 C 4.850686 4.624597 4.043659 5.354052 2.279068 19 H 4.399215 2.193584 3.289261 3.645697 2.251221 20 H 3.669434 3.339357 2.235649 4.438494 3.347499 21 O 5.654862 4.954207 4.969894 5.645876 1.409180 22 O 5.449769 5.683699 4.737760 6.302473 3.406839 23 O 6.300518 4.693672 5.670914 5.431948 1.220593 16 17 18 19 20 16 C 0.000000 17 C 1.408980 0.000000 18 C 2.329593 1.489851 0.000000 19 H 1.092682 2.235951 3.351562 0.000000 20 H 2.235838 1.093074 2.249913 2.700492 0.000000 21 O 2.359686 2.360803 1.408637 3.347452 3.343403 22 O 3.538084 2.503756 1.220571 4.538084 2.929690 23 O 2.503018 3.538823 3.406521 2.930221 4.532761 21 22 23 21 O 0.000000 22 O 2.234668 0.000000 23 O 2.234852 4.438506 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 -1.293283 -1.354919 0.323384 2 6 0 -0.836539 -0.671738 1.447989 3 6 0 -0.847189 0.724783 1.423332 4 6 0 -1.313587 1.359517 0.274028 5 6 0 -2.407491 0.739521 -0.526725 6 6 0 -2.395439 -0.782634 -0.500775 7 1 0 -1.142404 -2.444128 0.245181 8 1 0 -0.335374 -1.209442 2.267218 9 1 0 -0.354826 1.299307 2.222608 10 1 0 -1.186587 2.448521 0.158440 11 1 0 -3.385656 1.115788 -0.117311 12 1 0 -2.326348 -1.164922 -1.554091 13 1 0 -2.348008 1.086581 -1.592638 14 1 0 -3.369085 -1.161057 -0.082861 15 6 0 1.466003 -1.140593 -0.242062 16 6 0 0.275217 -0.707229 -1.023022 17 6 0 0.274854 0.701743 -1.027925 18 6 0 1.463353 1.138473 -0.242817 19 1 0 -0.153918 -1.355976 -1.790436 20 1 0 -0.137924 1.344399 -1.809858 21 8 0 2.147372 0.000225 0.227042 22 8 0 1.948593 2.219097 0.051441 23 8 0 1.957127 -2.219400 0.049179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580426 0.8589579 0.6514722 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.7255039720 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=899243. SCF Done: E(RAM1) = -0.513753863677E-01 A.U. after 14 cycles Convg = 0.9193D-08 -V/T = 0.9989 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.18D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.89D-03 Max=8.27D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.85D-03 Max=2.84D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.68D-04 Max=4.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.17D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.32D-05 Max=1.57D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.72D-06 Max=2.60D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.79D-07 Max=4.54D-06 LinEq1: Iter= 9 NonCon= 9 RMS=6.97D-08 Max=1.33D-06 LinEq1: Iter= 10 NonCon= 2 RMS=1.37D-08 Max=1.64D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.25D-09 Max=4.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.89 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 0.000002294 0.000390764 0.000620123 2 6 -0.000160045 0.000114564 0.000348302 3 6 0.000185638 0.000107815 0.000232171 4 6 0.000521781 0.000329914 0.000787970 5 6 -0.000568969 -0.000351432 -0.000808339 6 6 0.000089091 -0.000552046 -0.000846888 7 1 -0.000125154 -0.000174958 -0.000612707 8 1 -0.000022849 -0.000068569 -0.000059459 9 1 -0.000022673 -0.000052470 -0.000037453 10 1 -0.000265682 -0.000347551 -0.000515207 11 1 -0.000196586 0.000045405 0.000243769 12 1 -0.001307361 0.000801522 0.000715731 13 1 0.001595102 0.000118767 -0.000150354 14 1 0.000330169 -0.000127761 0.000201439 15 6 -0.000064967 -0.000064445 -0.000241675 16 6 0.000190582 0.000020916 0.000634009 17 6 -0.000005712 0.000059692 -0.000030177 18 6 0.000050019 -0.000022681 -0.000227039 19 1 -0.000143620 -0.000289209 -0.000379392 20 1 -0.000118099 0.000083698 -0.000053969 21 8 -0.000094329 -0.000103847 -0.000306193 22 8 0.000058092 0.000028995 0.000172942 23 8 0.000073278 0.000052916 0.000312394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001595102 RMS 0.000410421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000935429 RMS 0.000131860 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. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06679 0.00120 0.00423 0.00819 0.00867 Eigenvalues --- 0.01080 0.01125 0.01166 0.01627 0.01786 Eigenvalues --- 0.02133 0.02307 0.02424 0.02464 0.03037 Eigenvalues --- 0.03304 0.03392 0.03572 0.03614 0.03793 Eigenvalues --- 0.03812 0.03873 0.04374 0.04864 0.04946 Eigenvalues --- 0.05203 0.05589 0.05925 0.06187 0.06575 Eigenvalues --- 0.07615 0.08663 0.10903 0.11082 0.11254 Eigenvalues --- 0.12201 0.14490 0.15811 0.16717 0.23475 Eigenvalues --- 0.26696 0.27912 0.31370 0.31530 0.33217 Eigenvalues --- 0.33629 0.34513 0.34619 0.35452 0.35513 Eigenvalues --- 0.36196 0.37223 0.38702 0.38790 0.39367 Eigenvalues --- 0.40122 0.43871 0.49458 0.53493 0.60672 Eigenvalues --- 0.66642 1.17461 1.18353 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D82 D84 1 0.57420 0.56456 -0.14648 0.13700 -0.13308 R5 R7 R1 D90 D29 1 0.12720 -0.12682 -0.12587 -0.11331 -0.11273 RFO step: Lambda0=9.214256887D-08 Lambda=-2.50315077D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01250697 RMS(Int)= 0.00009222 Iteration 2 RMS(Cart)= 0.00010020 RMS(Int)= 0.00002923 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00007 0.00000 0.00030 0.00030 2.63244 R2 2.81658 0.00010 0.00000 0.00011 0.00012 2.81670 R3 2.08321 0.00003 0.00000 -0.00004 -0.00004 2.08317 R4 4.09356 0.00013 0.00000 -0.00694 -0.00694 4.08661 R5 2.63953 0.00010 0.00000 0.00088 0.00086 2.64039 R6 2.07992 0.00002 0.00000 -0.00003 -0.00003 2.07989 R7 2.63298 0.00009 0.00000 -0.00050 -0.00052 2.63246 R8 2.07985 0.00002 0.00000 0.00004 0.00004 2.07989 R9 2.81704 0.00008 0.00000 -0.00033 -0.00032 2.81672 R10 2.08335 0.00003 0.00000 -0.00018 -0.00018 2.08317 R11 4.07537 0.00015 0.00000 0.01053 0.01053 4.08590 R12 2.87696 0.00013 0.00000 0.00092 0.00102 2.87798 R13 2.12626 0.00005 0.00000 0.00175 0.00175 2.12800 R14 2.12135 0.00008 0.00000 -0.00030 -0.00028 2.12107 R15 2.12154 0.00008 0.00000 -0.00048 -0.00046 2.12108 R16 2.12612 0.00004 0.00000 0.00186 0.00186 2.12799 R17 4.25555 0.00094 0.00000 0.06776 0.06770 4.32325 R18 2.81289 0.00003 0.00000 0.00127 0.00127 2.81416 R19 2.66296 0.00005 0.00000 -0.00040 -0.00041 2.66256 R20 2.30659 0.00001 0.00000 -0.00004 -0.00004 2.30654 R21 2.66259 0.00005 0.00000 -0.00092 -0.00094 2.66165 R22 2.06487 0.00000 0.00000 0.00045 0.00045 2.06532 R23 2.81541 0.00002 0.00000 -0.00111 -0.00111 2.81430 R24 2.06561 0.00001 0.00000 -0.00026 -0.00026 2.06536 R25 2.66194 0.00006 0.00000 0.00058 0.00058 2.66252 R26 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 A1 2.09510 -0.00001 0.00000 -0.00197 -0.00195 2.09315 A2 2.09095 0.00001 0.00000 0.00290 0.00287 2.09382 A3 1.68882 -0.00004 0.00000 0.00009 0.00008 1.68890 A4 2.02790 0.00003 0.00000 0.00120 0.00120 2.02910 A5 1.64781 0.00008 0.00000 0.00676 0.00675 1.65457 A6 1.72362 -0.00013 0.00000 -0.01236 -0.01234 1.71128 A7 2.06422 0.00000 0.00000 -0.00090 -0.00090 2.06331 A8 2.10674 0.00000 0.00000 0.00041 0.00041 2.10715 A9 2.10024 -0.00001 0.00000 -0.00014 -0.00015 2.10010 A10 2.06302 -0.00001 0.00000 0.00023 0.00022 2.06324 A11 2.10096 -0.00001 0.00000 -0.00082 -0.00082 2.10014 A12 2.10712 0.00001 0.00000 0.00006 0.00006 2.10717 A13 2.09354 0.00001 0.00000 -0.00048 -0.00046 2.09308 A14 2.09200 0.00001 0.00000 0.00197 0.00195 2.09394 A15 1.68352 -0.00002 0.00000 0.00478 0.00476 1.68828 A16 2.02533 0.00003 0.00000 0.00360 0.00351 2.02884 A17 1.66026 0.00003 0.00000 -0.00476 -0.00477 1.65550 A18 1.72454 -0.00014 0.00000 -0.01304 -0.01300 1.71154 A19 1.98326 -0.00002 0.00000 -0.00116 -0.00117 1.98209 A20 1.87906 -0.00005 0.00000 -0.00352 -0.00358 1.87548 A21 1.92046 0.00005 0.00000 0.00088 0.00076 1.92122 A22 1.91243 -0.00009 0.00000 -0.00846 -0.00846 1.90397 A23 1.90168 0.00020 0.00000 0.01675 0.01676 1.91844 A24 1.86312 -0.00010 0.00000 -0.00521 -0.00516 1.85796 A25 1.98141 0.00000 0.00000 0.00053 0.00049 1.98190 A26 1.92041 0.00006 0.00000 0.00088 0.00075 1.92116 A27 1.88115 -0.00005 0.00000 -0.00546 -0.00550 1.87564 A28 1.90176 0.00018 0.00000 0.01670 0.01670 1.91846 A29 1.91322 -0.00009 0.00000 -0.00919 -0.00919 1.90403 A30 1.86213 -0.00010 0.00000 -0.00419 -0.00414 1.85798 A31 1.23980 -0.00018 0.00000 -0.01666 -0.01667 1.22313 A32 1.23994 -0.00020 0.00000 -0.01678 -0.01679 1.22315 A33 1.90262 -0.00002 0.00000 0.00011 0.00009 1.90271 A34 2.35236 0.00001 0.00000 -0.00033 -0.00032 2.35204 A35 2.02811 0.00001 0.00000 0.00028 0.00029 2.02840 A36 1.73767 0.00003 0.00000 0.00735 0.00738 1.74504 A37 1.87651 0.00000 0.00000 0.00117 0.00110 1.87761 A38 1.54543 0.00007 0.00000 0.00127 0.00131 1.54675 A39 1.86834 0.00001 0.00000 -0.00078 -0.00080 1.86754 A40 2.10575 -0.00004 0.00000 -0.00227 -0.00230 2.10346 A41 2.20331 -0.00002 0.00000 -0.00155 -0.00155 2.20175 A42 1.87873 0.00000 0.00000 -0.00110 -0.00118 1.87756 A43 1.75181 -0.00002 0.00000 -0.00545 -0.00540 1.74640 A44 1.54519 0.00005 0.00000 0.00128 0.00131 1.54650 A45 1.86617 0.00000 0.00000 0.00124 0.00124 1.86741 A46 2.20250 -0.00002 0.00000 -0.00076 -0.00075 2.20174 A47 2.10119 -0.00001 0.00000 0.00194 0.00193 2.10312 A48 1.90316 -0.00001 0.00000 -0.00041 -0.00042 1.90274 A49 2.35140 0.00000 0.00000 0.00061 0.00061 2.35201 A50 2.02856 0.00001 0.00000 -0.00016 -0.00016 2.02840 A51 1.88424 0.00001 0.00000 0.00012 0.00009 1.88433 D1 -0.58318 -0.00003 0.00000 -0.00443 -0.00444 -0.58762 D2 2.72361 0.00004 0.00000 -0.00012 -0.00012 2.72349 D3 2.96424 -0.00014 0.00000 -0.01065 -0.01067 2.95357 D4 -0.01216 -0.00006 0.00000 -0.00634 -0.00635 -0.01851 D5 1.14636 0.00003 0.00000 0.00315 0.00312 1.14948 D6 -1.83004 0.00011 0.00000 0.00745 0.00744 -1.82260 D7 0.55669 0.00005 0.00000 0.00533 0.00533 0.56202 D8 2.69314 0.00032 0.00000 0.02808 0.02808 2.72121 D9 -1.56589 0.00020 0.00000 0.02049 0.02048 -1.54542 D10 -2.97660 0.00015 0.00000 0.01174 0.01175 -2.96485 D11 -0.84015 0.00042 0.00000 0.03450 0.03450 -0.80566 D12 1.18401 0.00030 0.00000 0.02691 0.02690 1.21090 D13 -1.19616 0.00005 0.00000 0.00151 0.00155 -1.19462 D14 0.94028 0.00033 0.00000 0.02426 0.02429 0.96457 D15 2.96444 0.00021 0.00000 0.01668 0.01669 2.98113 D16 0.95866 -0.00006 0.00000 -0.01413 -0.01414 0.94451 D17 -0.98568 -0.00009 0.00000 -0.01661 -0.01662 -1.00230 D18 3.06799 -0.00009 0.00000 -0.01569 -0.01569 3.05230 D19 3.07019 -0.00006 0.00000 -0.01488 -0.01486 3.05533 D20 1.12585 -0.00009 0.00000 -0.01736 -0.01734 1.10851 D21 -1.10366 -0.00009 0.00000 -0.01644 -0.01641 -1.12007 D22 -1.16446 -0.00004 0.00000 -0.01427 -0.01429 -1.17875 D23 -3.10879 -0.00006 0.00000 -0.01675 -0.01677 -3.12556 D24 0.94487 -0.00006 0.00000 -0.01583 -0.01584 0.92903 D25 -0.00074 0.00000 0.00000 0.00075 0.00075 0.00001 D26 -2.97715 0.00008 0.00000 0.00436 0.00438 -2.97277 D27 2.97630 -0.00008 0.00000 -0.00349 -0.00350 2.97279 D28 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00001 D29 0.58481 0.00002 0.00000 0.00272 0.00274 0.58755 D30 -2.97175 0.00017 0.00000 0.01746 0.01747 -2.95428 D31 -1.15580 0.00000 0.00000 0.00552 0.00556 -1.15024 D32 -2.72257 -0.00006 0.00000 -0.00100 -0.00100 -2.72357 D33 0.00405 0.00010 0.00000 0.01374 0.01374 0.01779 D34 1.82000 -0.00008 0.00000 0.00181 0.00182 1.82183 D35 -0.56052 0.00000 0.00000 -0.00148 -0.00149 -0.56201 D36 1.56078 -0.00016 0.00000 -0.01544 -0.01542 1.54536 D37 -2.69821 -0.00028 0.00000 -0.02314 -0.02315 -2.72135 D38 2.98078 -0.00014 0.00000 -0.01535 -0.01538 2.96540 D39 -1.18111 -0.00030 0.00000 -0.02930 -0.02931 -1.21042 D40 0.84309 -0.00042 0.00000 -0.03701 -0.03703 0.80606 D41 1.19333 0.00000 0.00000 0.00115 0.00112 1.19444 D42 -2.96856 -0.00016 0.00000 -0.01280 -0.01281 -2.98137 D43 -0.94436 -0.00028 0.00000 -0.02051 -0.02053 -0.96490 D44 1.02369 -0.00005 0.00000 -0.01796 -0.01796 1.00573 D45 -0.92477 -0.00005 0.00000 -0.01672 -0.01671 -0.94148 D46 -3.03047 -0.00005 0.00000 -0.01852 -0.01852 -3.04898 D47 -1.08767 -0.00007 0.00000 -0.01742 -0.01741 -1.10508 D48 -3.03613 -0.00006 0.00000 -0.01617 -0.01617 -3.05229 D49 1.14136 -0.00006 0.00000 -0.01798 -0.01797 1.12339 D50 -3.13643 -0.00008 0.00000 -0.01770 -0.01773 3.12903 D51 1.19830 -0.00008 0.00000 -0.01645 -0.01648 1.18182 D52 -0.90740 -0.00008 0.00000 -0.01826 -0.01829 -0.92568 D53 0.00233 -0.00003 0.00000 -0.00232 -0.00232 0.00000 D54 -2.14441 -0.00024 0.00000 -0.01622 -0.01625 -2.16066 D55 2.10691 -0.00017 0.00000 -0.01554 -0.01552 2.09139 D56 -2.10026 0.00011 0.00000 0.00903 0.00901 -2.09125 D57 2.03619 -0.00010 0.00000 -0.00487 -0.00492 2.03127 D58 0.00433 -0.00003 0.00000 -0.00419 -0.00419 0.00013 D59 2.15035 0.00016 0.00000 0.01051 0.01052 2.16086 D60 0.00361 -0.00005 0.00000 -0.00339 -0.00341 0.00020 D61 -2.02825 0.00003 0.00000 -0.00271 -0.00268 -2.03094 D62 2.18334 0.00017 0.00000 0.01239 0.01248 2.19582 D63 -0.00180 0.00002 0.00000 0.00172 0.00170 -0.00010 D64 -2.06565 0.00008 0.00000 0.00577 0.00578 -2.05987 D65 -2.18463 -0.00014 0.00000 -0.01102 -0.01112 -2.19575 D66 -0.00180 0.00002 0.00000 0.00172 0.00170 -0.00010 D67 2.06247 -0.00005 0.00000 -0.00267 -0.00270 2.05976 D68 0.00244 -0.00003 0.00000 -0.00233 -0.00231 0.00013 D69 -1.93391 -0.00008 0.00000 -0.01454 -0.01449 -1.94840 D70 0.01685 -0.00006 0.00000 -0.01058 -0.01059 0.00626 D71 2.70851 -0.00017 0.00000 -0.02002 -0.02001 2.68850 D72 1.22351 -0.00012 0.00000 -0.02006 -0.02002 1.20350 D73 -3.10891 -0.00011 0.00000 -0.01610 -0.01612 -3.12503 D74 -0.41726 -0.00021 0.00000 -0.02554 -0.02554 -0.44280 D75 -0.02209 0.00008 0.00000 0.01235 0.01237 -0.00972 D76 3.10698 0.00012 0.00000 0.01671 0.01674 3.12372 D77 -0.02096 0.00008 0.00000 0.01908 0.01906 -0.00189 D78 1.84850 0.00005 0.00000 0.01300 0.01300 1.86150 D79 -1.79253 0.00001 0.00000 0.01863 0.01864 -1.77390 D80 -1.87446 0.00004 0.00000 0.01065 0.01063 -1.86383 D81 -0.00501 0.00002 0.00000 0.00457 0.00457 -0.00044 D82 2.63715 -0.00002 0.00000 0.01020 0.01020 2.64735 D83 1.74952 0.00016 0.00000 0.02099 0.02096 1.77048 D84 -2.66422 0.00013 0.00000 0.01491 0.01490 -2.64931 D85 -0.02206 0.00009 0.00000 0.02054 0.02054 -0.00152 D86 1.94978 0.00003 0.00000 -0.00014 -0.00019 1.94958 D87 -1.20583 0.00006 0.00000 0.00360 0.00356 -1.20227 D88 -0.00839 0.00003 0.00000 0.00286 0.00287 -0.00552 D89 3.11919 0.00006 0.00000 0.00660 0.00662 3.12581 D90 -2.68538 0.00007 0.00000 -0.00146 -0.00147 -2.68685 D91 0.44220 0.00010 0.00000 0.00228 0.00228 0.44448 D92 0.01896 -0.00007 0.00000 -0.00950 -0.00952 0.00945 D93 -3.11153 -0.00009 0.00000 -0.01247 -0.01249 -3.12402 Item Value Threshold Converged? Maximum Force 0.000935 0.000015 NO RMS Force 0.000132 0.000010 NO Maximum Displacement 0.055621 0.000060 NO RMS Displacement 0.012505 0.000040 NO Predicted change in Energy=-1.284317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378949 -0.016801 0.613464 2 6 0 -0.672688 -0.994536 1.310426 3 6 0 0.661108 -1.221214 0.961341 4 6 0 1.212336 -0.457143 -0.064767 5 6 0 0.778536 0.956149 -0.254893 6 6 0 -0.675279 1.203250 0.125606 7 1 0 -2.471212 0.066634 0.736788 8 1 0 -1.190553 -1.678288 2.000129 9 1 0 1.204299 -2.085279 1.373316 10 1 0 2.195703 -0.725848 -0.484282 11 1 0 1.441868 1.602244 0.385915 12 1 0 -1.228749 1.644902 -0.745289 13 1 0 0.955192 1.273907 -1.316801 14 1 0 -0.715143 1.968947 0.950336 15 6 0 -1.946337 -2.328315 -0.918164 16 6 0 -1.366143 -1.012787 -1.306026 17 6 0 -0.021616 -1.242988 -1.656861 18 6 0 0.229540 -2.700859 -1.485272 19 1 0 -2.006408 -0.216479 -1.693875 20 1 0 0.568632 -0.658219 -2.366909 21 8 0 -0.951939 -3.320029 -1.031551 22 8 0 1.191047 -3.433205 -1.655441 23 8 0 -3.046896 -2.707681 -0.551226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393028 0.000000 3 C 2.394465 1.397232 0.000000 4 C 2.714527 2.394424 1.393038 0.000000 5 C 2.520996 2.891617 2.496783 1.490545 0.000000 6 C 1.490531 2.496812 2.891783 2.521158 1.522963 7 H 1.102365 2.165602 3.394173 3.805964 3.512198 8 H 2.172297 1.100632 2.171784 3.395419 3.987818 9 H 3.395460 2.171810 1.100631 2.172321 3.476007 10 H 3.806039 3.394237 2.165686 1.102364 2.211356 11 H 3.260383 3.474095 2.985400 2.120583 1.126092 12 H 2.151750 3.391430 3.833896 3.292506 2.178086 13 H 3.292426 3.833817 3.391467 2.151800 1.122420 14 H 2.120688 2.985582 3.474380 3.260602 2.170119 15 C 2.830355 2.892708 3.399555 3.769189 4.318861 16 C 2.162543 2.706850 3.048629 2.915136 3.095357 17 C 2.915521 3.048019 2.705839 2.162163 2.727996 18 C 3.767771 3.397276 2.891628 2.831605 3.897299 19 H 2.399456 3.377870 3.895549 3.615553 3.346885 20 H 3.617611 3.895738 3.376797 2.398883 2.666618 21 O 3.714798 3.312213 3.313391 3.716836 4.677974 22 O 4.839899 4.268136 3.467173 3.374558 4.625811 23 O 3.373334 3.469506 4.271619 4.841758 5.305223 6 7 8 9 10 6 C 0.000000 7 H 2.211519 0.000000 8 H 3.476005 2.506167 0.000000 9 H 3.987984 4.306424 2.508755 0.000000 10 H 3.512253 4.888675 4.306527 2.506313 0.000000 11 H 2.170085 4.218223 4.505243 3.824817 2.597215 12 H 1.122427 2.496236 4.310728 4.931780 4.173182 13 H 2.178065 4.173126 4.931704 4.310791 2.496192 14 H 1.126082 2.597725 3.824971 4.505543 4.218184 15 C 3.895767 2.958064 3.083858 3.903389 4.462359 16 C 2.727212 2.561136 3.377039 3.864749 3.666653 17 C 3.096538 3.666768 3.863869 3.375543 2.561030 18 C 4.319224 4.459892 3.900044 3.082307 2.961156 19 H 2.664216 2.490847 4.055635 4.817542 4.402307 20 H 3.350375 4.404430 4.817292 4.053376 2.489220 21 O 4.677137 4.111533 3.455913 3.457941 4.115450 22 O 5.305848 5.602123 4.702654 3.315185 3.116204 23 O 4.623640 3.112430 3.318896 4.707855 5.605086 11 12 13 14 15 11 H 0.000000 12 H 2.900627 0.000000 13 H 1.801083 2.287763 0.000000 14 H 2.259589 1.801094 2.900520 0.000000 15 C 5.350686 4.041197 4.642606 4.844955 0.000000 16 C 4.193563 2.719671 3.258478 3.795485 1.489187 17 C 3.796059 3.260067 2.721131 4.194637 2.329841 18 C 4.846419 4.643255 4.043973 5.350860 2.279219 19 H 4.418584 2.229194 3.336841 3.665420 2.250598 20 H 3.667461 3.341346 2.232770 4.422012 3.348605 21 O 5.654051 4.980874 4.982245 5.653072 1.408964 22 O 5.439282 5.698329 4.725167 6.293400 3.406983 23 O 6.293066 4.721048 5.697004 5.437151 1.220571 16 17 18 19 20 16 C 0.000000 17 C 1.408485 0.000000 18 C 2.329790 1.489265 0.000000 19 H 1.092919 2.234836 3.348899 0.000000 20 H 2.234848 1.092939 2.250477 2.697951 0.000000 21 O 2.360142 2.360215 1.408945 3.344040 3.343733 22 O 3.538324 2.503518 1.220567 4.535694 2.931575 23 O 2.503462 3.538372 3.406981 2.931612 4.535311 21 22 23 21 O 0.000000 22 O 2.234823 0.000000 23 O 2.234844 4.439125 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 -1.302480 -1.357009 0.299050 2 6 0 -0.845567 -0.696315 1.437137 3 6 0 -0.846596 0.700915 1.435089 4 6 0 -1.304510 1.357515 0.295024 5 6 0 -2.402177 0.759628 -0.516998 6 6 0 -2.401079 -0.763333 -0.514775 7 1 0 -1.151523 -2.444072 0.195537 8 1 0 -0.348059 -1.250503 2.247539 9 1 0 -0.349910 1.258249 2.243835 10 1 0 -1.155849 2.444596 0.188440 11 1 0 -3.377097 1.127833 -0.090337 12 1 0 -2.350817 -1.147248 -1.568305 13 1 0 -2.352678 1.140512 -1.571656 14 1 0 -3.375498 -1.131753 -0.087181 15 6 0 1.466939 -1.139721 -0.243181 16 6 0 0.277163 -0.704411 -1.025880 17 6 0 0.277278 0.704074 -1.026306 18 6 0 1.466894 1.139498 -0.243280 19 1 0 -0.143106 -1.349343 -1.801707 20 1 0 -0.141716 1.348608 -1.803182 21 8 0 2.154685 -0.000067 0.218742 22 8 0 1.949460 2.219476 0.057653 23 8 0 1.949738 -2.219649 0.057572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577903 0.8581235 0.6509740 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6258167709 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=899243. SCF Done: E(RAM1) = -0.515045659920E-01 A.U. after 14 cycles Convg = 0.6472D-08 -V/T = 0.9989 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.32D-09 Max=6.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -0.000006410 0.000017793 0.000013396 2 6 -0.000015046 -0.000001642 0.000011647 3 6 0.000005337 -0.000003551 0.000012162 4 6 0.000021028 0.000019772 0.000017988 5 6 -0.000020803 -0.000013312 -0.000012498 6 6 0.000016672 -0.000034791 -0.000009544 7 1 -0.000003748 0.000003741 -0.000009888 8 1 -0.000001353 -0.000001052 -0.000000136 9 1 0.000001593 0.000000411 0.000001804 10 1 -0.000006258 -0.000019971 -0.000013103 11 1 -0.000004597 0.000006785 -0.000000543 12 1 -0.000029655 0.000045561 0.000023463 13 1 0.000043597 0.000008788 -0.000007579 14 1 0.000005633 0.000001307 -0.000000278 15 6 -0.000007219 0.000000589 -0.000001872 16 6 -0.000002397 -0.000017519 0.000014222 17 6 0.000004704 0.000007746 -0.000023004 18 6 0.000007521 -0.000001956 -0.000003591 19 1 -0.000010720 -0.000019027 -0.000018598 20 1 -0.000002362 0.000010249 0.000003609 21 8 -0.000000712 -0.000011496 -0.000010814 22 8 0.000001170 0.000000872 0.000002737 23 8 0.000004023 0.000000702 0.000010419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045561 RMS 0.000014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028302 RMS 0.000006340 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. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06617 0.00117 0.00411 0.00818 0.00873 Eigenvalues --- 0.01080 0.01120 0.01169 0.01620 0.01785 Eigenvalues --- 0.02133 0.02306 0.02413 0.02467 0.02995 Eigenvalues --- 0.03302 0.03428 0.03584 0.03658 0.03798 Eigenvalues --- 0.03807 0.03850 0.04379 0.04880 0.04955 Eigenvalues --- 0.05161 0.05575 0.05911 0.06230 0.06564 Eigenvalues --- 0.07407 0.08675 0.10903 0.11070 0.11250 Eigenvalues --- 0.12215 0.14482 0.15817 0.16713 0.23431 Eigenvalues --- 0.26644 0.28061 0.31352 0.31461 0.33084 Eigenvalues --- 0.33624 0.34500 0.34617 0.35458 0.35515 Eigenvalues --- 0.36195 0.37217 0.38706 0.38785 0.39368 Eigenvalues --- 0.40119 0.43830 0.49437 0.53474 0.60709 Eigenvalues --- 0.66644 1.17462 1.18353 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D82 D84 1 -0.57006 -0.56948 0.14553 -0.13552 0.13519 R5 R7 R1 D91 D74 1 -0.12678 0.12589 0.12585 0.11238 -0.11236 RFO step: Lambda0=2.627546965D-09 Lambda=-4.75085130D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103974 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00000 0.00000 0.00005 0.00005 2.63249 R2 2.81670 0.00001 0.00000 0.00000 0.00000 2.81670 R3 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R4 4.08661 0.00003 0.00000 -0.00029 -0.00029 4.08632 R5 2.64039 0.00001 0.00000 0.00002 0.00002 2.64040 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.63246 0.00001 0.00000 0.00003 0.00003 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.81672 0.00001 0.00000 -0.00003 -0.00003 2.81670 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 4.08590 0.00001 0.00000 0.00042 0.00042 4.08632 R12 2.87798 0.00000 0.00000 0.00000 0.00001 2.87799 R13 2.12800 0.00000 0.00000 0.00005 0.00005 2.12805 R14 2.12107 0.00001 0.00000 0.00002 0.00002 2.12108 R15 2.12108 0.00001 0.00000 0.00000 0.00000 2.12109 R16 2.12799 0.00000 0.00000 0.00007 0.00007 2.12805 R17 4.32325 0.00002 0.00000 0.00180 0.00180 4.32505 R18 2.81416 0.00000 0.00000 0.00008 0.00008 2.81424 R19 2.66256 0.00001 0.00000 -0.00001 -0.00001 2.66255 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R22 2.06532 0.00000 0.00000 0.00002 0.00002 2.06534 R23 2.81430 0.00000 0.00000 -0.00007 -0.00007 2.81424 R24 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R25 2.66252 0.00001 0.00000 0.00003 0.00003 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09315 0.00000 0.00000 -0.00012 -0.00012 2.09303 A2 2.09382 0.00000 0.00000 0.00010 0.00010 2.09392 A3 1.68890 -0.00001 0.00000 -0.00029 -0.00029 1.68861 A4 2.02910 0.00000 0.00000 -0.00003 -0.00003 2.02907 A5 1.65457 0.00001 0.00000 0.00063 0.00063 1.65520 A6 1.71128 0.00000 0.00000 -0.00019 -0.00019 1.71110 A7 2.06331 0.00000 0.00000 -0.00005 -0.00005 2.06326 A8 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A9 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A10 2.06324 0.00000 0.00000 0.00002 0.00002 2.06326 A11 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A12 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A13 2.09308 0.00000 0.00000 -0.00005 -0.00005 2.09303 A14 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A15 1.68828 0.00000 0.00000 0.00033 0.00033 1.68861 A16 2.02884 0.00000 0.00000 0.00023 0.00023 2.02907 A17 1.65550 0.00001 0.00000 -0.00029 -0.00029 1.65520 A18 1.71154 -0.00001 0.00000 -0.00045 -0.00045 1.71110 A19 1.98209 0.00000 0.00000 -0.00009 -0.00009 1.98199 A20 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A21 1.92122 0.00000 0.00000 0.00008 0.00008 1.92130 A22 1.90397 0.00000 0.00000 -0.00020 -0.00020 1.90377 A23 1.91844 0.00000 0.00000 0.00046 0.00046 1.91890 A24 1.85796 -0.00001 0.00000 -0.00026 -0.00026 1.85771 A25 1.98190 0.00000 0.00000 0.00009 0.00009 1.98199 A26 1.92116 0.00001 0.00000 0.00014 0.00014 1.92130 A27 1.87564 0.00000 0.00000 -0.00018 -0.00018 1.87546 A28 1.91846 0.00000 0.00000 0.00044 0.00044 1.91890 A29 1.90403 0.00000 0.00000 -0.00025 -0.00025 1.90377 A30 1.85798 -0.00001 0.00000 -0.00028 -0.00028 1.85771 A31 1.22313 0.00000 0.00000 -0.00044 -0.00044 1.22270 A32 1.22315 0.00000 0.00000 -0.00046 -0.00046 1.22270 A33 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A34 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A35 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A36 1.74504 0.00000 0.00000 0.00067 0.00067 1.74572 A37 1.87761 0.00000 0.00000 -0.00003 -0.00003 1.87757 A38 1.54675 0.00001 0.00000 -0.00003 -0.00003 1.54671 A39 1.86754 0.00000 0.00000 -0.00006 -0.00006 1.86748 A40 2.10346 0.00000 0.00000 -0.00017 -0.00017 2.10329 A41 2.20175 0.00000 0.00000 -0.00005 -0.00005 2.20170 A42 1.87756 0.00000 0.00000 0.00002 0.00002 1.87757 A43 1.74640 0.00000 0.00000 -0.00069 -0.00069 1.74572 A44 1.54650 0.00000 0.00000 0.00021 0.00021 1.54671 A45 1.86741 0.00000 0.00000 0.00007 0.00007 1.86748 A46 2.20174 0.00000 0.00000 -0.00004 -0.00004 2.20170 A47 2.10312 0.00000 0.00000 0.00017 0.00017 2.10329 A48 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A49 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A50 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.58762 0.00000 0.00000 -0.00016 -0.00016 -0.58778 D2 2.72349 0.00000 0.00000 -0.00011 -0.00011 2.72339 D3 2.95357 0.00000 0.00000 0.00001 0.00001 2.95357 D4 -0.01851 0.00000 0.00000 0.00006 0.00006 -0.01845 D5 1.14948 0.00001 0.00000 0.00039 0.00038 1.14986 D6 -1.82260 0.00001 0.00000 0.00043 0.00043 -1.82216 D7 0.56202 0.00001 0.00000 0.00018 0.00018 0.56220 D8 2.72121 0.00001 0.00000 0.00092 0.00092 2.72214 D9 -1.54542 0.00001 0.00000 0.00057 0.00057 -1.54485 D10 -2.96485 0.00000 0.00000 0.00005 0.00005 -2.96480 D11 -0.80566 0.00001 0.00000 0.00080 0.00080 -0.80486 D12 1.21090 0.00000 0.00000 0.00044 0.00044 1.21134 D13 -1.19462 0.00001 0.00000 0.00016 0.00016 -1.19446 D14 0.96457 0.00002 0.00000 0.00091 0.00091 0.96548 D15 2.98113 0.00001 0.00000 0.00055 0.00055 2.98168 D16 0.94451 -0.00001 0.00000 -0.00153 -0.00153 0.94299 D17 -1.00230 -0.00001 0.00000 -0.00172 -0.00172 -1.00402 D18 3.05230 -0.00001 0.00000 -0.00165 -0.00165 3.05065 D19 3.05533 -0.00001 0.00000 -0.00158 -0.00158 3.05375 D20 1.10851 -0.00001 0.00000 -0.00178 -0.00178 1.10674 D21 -1.12007 -0.00001 0.00000 -0.00171 -0.00171 -1.12178 D22 -1.17875 0.00000 0.00000 -0.00152 -0.00152 -1.18027 D23 -3.12556 -0.00001 0.00000 -0.00171 -0.00171 -3.12728 D24 0.92903 -0.00001 0.00000 -0.00164 -0.00164 0.92739 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -2.97277 0.00000 0.00000 0.00004 0.00004 -2.97273 D27 2.97279 0.00000 0.00000 -0.00006 -0.00006 2.97273 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 0.58755 0.00000 0.00000 0.00023 0.00023 0.58778 D30 -2.95428 0.00001 0.00000 0.00071 0.00071 -2.95358 D31 -1.15024 0.00000 0.00000 0.00038 0.00038 -1.14986 D32 -2.72357 0.00000 0.00000 0.00018 0.00018 -2.72339 D33 0.01779 0.00001 0.00000 0.00066 0.00066 0.01845 D34 1.82183 -0.00001 0.00000 0.00034 0.00034 1.82216 D35 -0.56201 0.00000 0.00000 -0.00019 -0.00019 -0.56221 D36 1.54536 0.00000 0.00000 -0.00052 -0.00052 1.54484 D37 -2.72135 -0.00001 0.00000 -0.00079 -0.00079 -2.72214 D38 2.96540 0.00000 0.00000 -0.00061 -0.00061 2.96479 D39 -1.21042 -0.00001 0.00000 -0.00093 -0.00093 -1.21134 D40 0.80606 -0.00001 0.00000 -0.00120 -0.00120 0.80486 D41 1.19444 0.00000 0.00000 0.00001 0.00001 1.19445 D42 -2.98137 0.00000 0.00000 -0.00031 -0.00031 -2.98168 D43 -0.96490 -0.00001 0.00000 -0.00058 -0.00059 -0.96548 D44 1.00573 0.00000 0.00000 -0.00170 -0.00170 1.00402 D45 -0.94148 0.00000 0.00000 -0.00150 -0.00150 -0.94298 D46 -3.04898 0.00000 0.00000 -0.00166 -0.00166 -3.05064 D47 -1.10508 0.00000 0.00000 -0.00165 -0.00165 -1.10674 D48 -3.05229 0.00000 0.00000 -0.00145 -0.00145 -3.05374 D49 1.12339 0.00000 0.00000 -0.00161 -0.00161 1.12178 D50 3.12903 -0.00001 0.00000 -0.00175 -0.00175 3.12728 D51 1.18182 -0.00001 0.00000 -0.00155 -0.00155 1.18027 D52 -0.92568 -0.00001 0.00000 -0.00170 -0.00170 -0.92739 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16066 -0.00001 0.00000 -0.00058 -0.00058 -2.16124 D55 2.09139 0.00000 0.00000 -0.00035 -0.00035 2.09104 D56 -2.09125 0.00000 0.00000 0.00022 0.00022 -2.09103 D57 2.03127 -0.00001 0.00000 -0.00036 -0.00036 2.03091 D58 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D59 2.16086 0.00001 0.00000 0.00039 0.00039 2.16125 D60 0.00020 -0.00001 0.00000 -0.00020 -0.00020 0.00000 D61 -2.03094 0.00001 0.00000 0.00003 0.00003 -2.03090 D62 2.19582 0.00001 0.00000 0.00036 0.00036 2.19618 D63 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D64 -2.05987 0.00001 0.00000 0.00024 0.00024 -2.05964 D65 -2.19575 0.00000 0.00000 -0.00043 -0.00043 -2.19618 D66 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D67 2.05976 0.00000 0.00000 -0.00013 -0.00013 2.05963 D68 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D69 -1.94840 0.00000 0.00000 -0.00081 -0.00081 -1.94921 D70 0.00626 0.00000 0.00000 -0.00060 -0.00060 0.00566 D71 2.68850 -0.00001 0.00000 -0.00114 -0.00114 2.68735 D72 1.20350 0.00000 0.00000 -0.00096 -0.00096 1.20254 D73 -3.12503 0.00000 0.00000 -0.00074 -0.00074 -3.12577 D74 -0.44280 -0.00001 0.00000 -0.00129 -0.00129 -0.44409 D75 -0.00972 0.00000 0.00000 0.00051 0.00051 -0.00921 D76 3.12372 0.00000 0.00000 0.00063 0.00063 3.12435 D77 -0.00189 0.00001 0.00000 0.00189 0.00189 0.00000 D78 1.86150 0.00000 0.00000 0.00115 0.00115 1.86265 D79 -1.77390 0.00000 0.00000 0.00161 0.00161 -1.77228 D80 -1.86383 0.00001 0.00000 0.00117 0.00117 -1.86266 D81 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D82 2.64735 0.00000 0.00000 0.00089 0.00089 2.64825 D83 1.77048 0.00001 0.00000 0.00180 0.00180 1.77228 D84 -2.64931 0.00001 0.00000 0.00106 0.00106 -2.64825 D85 -0.00152 0.00001 0.00000 0.00152 0.00152 0.00000 D86 1.94958 0.00000 0.00000 -0.00037 -0.00037 1.94921 D87 -1.20227 0.00000 0.00000 -0.00027 -0.00027 -1.20254 D88 -0.00552 0.00000 0.00000 -0.00014 -0.00014 -0.00566 D89 3.12581 0.00000 0.00000 -0.00003 -0.00003 3.12578 D90 -2.68685 0.00000 0.00000 -0.00050 -0.00050 -2.68735 D91 0.44448 0.00000 0.00000 -0.00039 -0.00039 0.44409 D92 0.00945 0.00000 0.00000 -0.00024 -0.00024 0.00921 D93 -3.12402 0.00000 0.00000 -0.00032 -0.00032 -3.12435 Item Value Threshold Converged? Maximum Force 0.000028 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.003754 0.000060 NO RMS Displacement 0.001040 0.000040 NO Predicted change in Energy=-2.362288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379190 -0.016095 0.613033 2 6 0 -0.673511 -0.993974 1.310431 3 6 0 0.660275 -1.221278 0.961673 4 6 0 1.212049 -0.457692 -0.064523 5 6 0 0.779045 0.955800 -0.254864 6 6 0 -0.674756 1.203556 0.125272 7 1 0 -2.471447 0.067939 0.736010 8 1 0 -1.191834 -1.677357 2.000155 9 1 0 1.203009 -2.085486 1.373952 10 1 0 2.195096 -0.727331 -0.484195 11 1 0 1.442351 1.601559 0.386353 12 1 0 -1.228088 1.645990 -0.745316 13 1 0 0.956690 1.273666 -1.316586 14 1 0 -0.714180 1.969076 0.950235 15 6 0 -1.945610 -2.329426 -0.917406 16 6 0 -1.366750 -1.013365 -1.305617 17 6 0 -0.022227 -1.242500 -1.657181 18 6 0 0.230111 -2.700215 -1.486310 19 1 0 -2.007995 -0.217889 -1.693581 20 1 0 0.567361 -0.656784 -2.366983 21 8 0 -0.950650 -3.320423 -1.032089 22 8 0 1.192069 -3.431788 -1.657264 23 8 0 -3.045469 -2.709622 -0.549239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394459 1.397242 0.000000 4 C 2.714518 2.394459 1.393052 0.000000 5 C 2.521071 2.891658 2.496745 1.490531 0.000000 6 C 1.490531 2.496746 2.891659 2.521072 1.522966 7 H 1.102366 2.165685 3.394213 3.805953 3.512239 8 H 2.172326 1.100631 2.171811 3.395457 3.987855 9 H 3.395457 2.171811 1.100631 2.172326 3.475947 10 H 3.805953 3.394213 2.165685 1.102366 2.211498 11 H 3.260258 3.473843 2.985137 2.120576 1.126117 12 H 2.151853 3.391617 3.834182 3.292906 2.178414 13 H 3.292908 3.834183 3.391617 2.151853 1.122430 14 H 2.120576 2.985140 3.473847 3.260260 2.169957 15 C 2.831003 2.892218 3.398466 3.768502 4.319191 16 C 2.162387 2.706411 3.048387 2.915354 3.096147 17 C 2.915354 3.048386 2.706410 2.162388 2.727829 18 C 3.768500 3.398463 2.892217 2.831005 3.896695 19 H 2.399288 3.377461 3.895745 3.616631 3.348887 20 H 3.616633 3.895745 3.377460 2.399288 2.665761 21 O 3.716000 3.313091 3.313092 3.716003 4.677821 22 O 4.840721 4.269723 3.468139 3.373791 4.624742 23 O 3.373789 3.468142 4.269727 4.840723 5.305552 6 7 8 9 10 6 C 0.000000 7 H 2.211498 0.000000 8 H 3.475947 2.506297 0.000000 9 H 3.987856 4.306487 2.508779 0.000000 10 H 3.512239 4.888555 4.306487 2.506298 0.000000 11 H 2.169957 4.218064 4.504950 3.824517 2.597731 12 H 1.122430 2.496100 4.310865 4.932083 4.173610 13 H 2.178414 4.173613 4.932084 4.310866 2.496099 14 H 1.126117 2.597730 3.824520 4.504955 4.218067 15 C 3.896692 2.959332 3.083105 3.901747 4.460921 16 C 2.727826 2.560823 3.376330 3.864349 3.666509 17 C 3.096146 3.666509 3.864348 3.376328 2.560823 18 C 4.319190 4.460919 3.901744 3.083102 2.959336 19 H 2.665756 2.489859 4.054608 4.817491 4.403194 20 H 3.348888 4.403196 4.817491 4.054605 2.489857 21 O 4.677818 4.113392 3.457216 3.457217 4.113396 22 O 5.305552 5.603319 4.705075 3.316763 3.113878 23 O 4.624738 3.113874 3.316767 4.705080 5.603323 11 12 13 14 15 11 H 0.000000 12 H 2.900671 0.000000 13 H 1.800939 2.288717 0.000000 14 H 2.259129 1.800939 2.900669 0.000000 15 C 5.350767 4.043314 4.643809 4.845784 0.000000 16 C 4.194238 2.721274 3.260215 3.796007 1.489229 17 C 3.796009 3.260210 2.721282 4.194238 2.329823 18 C 4.845787 4.643804 4.043322 5.350768 2.279232 19 H 4.420566 2.231929 3.340093 3.666952 2.250540 20 H 3.666958 3.340091 2.231939 4.420568 3.348734 21 O 5.653701 4.982416 4.982423 5.653700 1.408961 22 O 5.438160 5.698476 4.723638 6.293025 3.406995 23 O 6.293023 4.723630 5.698480 5.438156 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408489 0.000000 18 C 2.329823 1.489229 0.000000 19 H 1.092929 2.234822 3.348735 0.000000 20 H 2.234822 1.092929 2.250540 2.697880 0.000000 21 O 2.360185 2.360185 1.408961 3.343841 3.343840 22 O 3.538358 2.503497 1.220568 4.535513 2.931656 23 O 2.503496 3.538358 3.406995 2.931655 4.535512 21 22 23 21 O 0.000000 22 O 2.234835 0.000000 23 O 2.234836 4.439141 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 -1.303469 -1.357259 0.296933 2 6 0 -0.846100 -0.698618 1.436056 3 6 0 -0.846101 0.698624 1.436053 4 6 0 -1.303472 1.357259 0.296929 5 6 0 -2.401734 0.761481 -0.515815 6 6 0 -2.401731 -0.761485 -0.515815 7 1 0 -1.153385 -2.444277 0.191692 8 1 0 -0.349002 -1.254385 2.245628 9 1 0 -0.349004 1.254394 2.245623 10 1 0 -1.153390 2.444278 0.191684 11 1 0 -3.376313 1.129560 -0.088204 12 1 0 -2.352536 -1.144361 -1.569776 13 1 0 -2.352545 1.144356 -1.569777 14 1 0 -3.376310 -1.129568 -0.088206 15 6 0 1.466982 -1.139616 -0.243260 16 6 0 0.277316 -0.704245 -1.026172 17 6 0 0.277316 0.704244 -1.026173 18 6 0 1.466982 1.139616 -0.243261 19 1 0 -0.142232 -1.348941 -1.802601 20 1 0 -0.142231 1.348939 -1.802603 21 8 0 2.154905 0.000000 0.218486 22 8 0 1.949485 2.219570 0.057862 23 8 0 1.949486 -2.219570 0.057863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578006 0.8580958 0.6509523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6220960518 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=899243. SCF Done: E(RAM1) = -0.515048024874E-01 A.U. after 11 cycles Convg = 0.5209D-08 -V/T = 0.9989 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=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -0.000000013 0.000000017 0.000000088 2 6 -0.000000042 0.000000041 -0.000000010 3 6 0.000000037 0.000000018 -0.000000015 4 6 0.000000042 0.000000009 0.000000080 5 6 -0.000000025 0.000000007 0.000000005 6 6 0.000000061 -0.000000006 0.000000025 7 1 -0.000000005 0.000000013 -0.000000002 8 1 -0.000000003 0.000000001 -0.000000004 9 1 -0.000000001 0.000000001 -0.000000001 10 1 0.000000004 -0.000000014 -0.000000008 11 1 -0.000000010 0.000000003 -0.000000001 12 1 0.000000013 0.000000094 0.000000049 13 1 0.000000011 0.000000006 0.000000002 14 1 0.000000009 -0.000000003 -0.000000001 15 6 -0.000000014 0.000000005 0.000000032 16 6 -0.000000011 -0.000000095 -0.000000099 17 6 -0.000000049 0.000000002 -0.000000099 18 6 0.000000001 -0.000000019 0.000000038 19 1 -0.000000026 -0.000000057 -0.000000045 20 1 0.000000000 0.000000001 0.000000000 21 8 0.000000017 -0.000000021 -0.000000033 22 8 -0.000000001 0.000000006 -0.000000003 23 8 0.000000006 -0.000000010 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000099 RMS 0.000000034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000183 RMS 0.000000026 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. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06617 0.00117 0.00411 0.00818 0.00873 Eigenvalues --- 0.01080 0.01120 0.01169 0.01620 0.01785 Eigenvalues --- 0.02133 0.02307 0.02413 0.02467 0.02993 Eigenvalues --- 0.03301 0.03429 0.03584 0.03659 0.03796 Eigenvalues --- 0.03807 0.03850 0.04379 0.04881 0.04955 Eigenvalues --- 0.05161 0.05574 0.05910 0.06231 0.06564 Eigenvalues --- 0.07395 0.08675 0.10903 0.11069 0.11250 Eigenvalues --- 0.12215 0.14481 0.15817 0.16713 0.23430 Eigenvalues --- 0.26643 0.28064 0.31350 0.31459 0.33080 Eigenvalues --- 0.33623 0.34499 0.34616 0.35458 0.35515 Eigenvalues --- 0.36194 0.37216 0.38705 0.38784 0.39368 Eigenvalues --- 0.40118 0.43827 0.49435 0.53468 0.60707 Eigenvalues --- 0.66642 1.17462 1.18352 Eigenvectors required to have negative eigenvalues: R11 R4 R21 D82 D84 1 -0.56981 -0.56981 0.14553 -0.13534 0.13534 R5 R1 R7 D74 D91 1 -0.12677 0.12588 0.12588 -0.11236 0.11236 RFO step: Lambda0=2.932515342D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R3 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R12 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R15 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 4.32505 0.00000 0.00000 0.00000 0.00000 4.32505 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R20 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R21 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R22 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R23 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R24 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A2 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A3 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A4 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A5 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A6 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A14 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A18 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A19 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A22 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A27 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A28 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 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0.00000 0.00000 1.90272 A49 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A50 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D2 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D3 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D4 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D5 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D6 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D7 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D8 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D9 -1.54485 0.00000 0.00000 0.00000 0.00000 -1.54484 D10 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D11 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D12 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D13 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D14 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D15 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D16 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D17 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D18 3.05065 0.00000 0.00000 0.00000 0.00000 3.05064 D19 3.05375 0.00000 0.00000 0.00000 0.00000 3.05374 D20 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D21 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D22 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D23 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D24 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D27 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D30 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D31 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D32 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D33 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D34 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D35 -0.56221 0.00000 0.00000 0.00000 0.00000 -0.56220 D36 1.54484 0.00000 0.00000 0.00000 0.00000 1.54484 D37 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D38 2.96479 0.00000 0.00000 0.00000 0.00000 2.96480 D39 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D40 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D41 1.19445 0.00000 0.00000 0.00000 0.00000 1.19446 D42 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D43 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D44 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D45 -0.94298 0.00000 0.00000 0.00000 0.00000 -0.94299 D46 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D47 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D48 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D49 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D50 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D51 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D52 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.16124 0.00000 0.00000 0.00000 0.00000 -2.16125 D55 2.09104 0.00000 0.00000 0.00000 0.00000 2.09103 D56 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D57 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03090 0.00000 0.00000 0.00000 0.00000 -2.03091 D62 2.19618 0.00000 0.00000 0.00000 0.00000 2.19618 D63 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D64 -2.05964 0.00000 0.00000 0.00000 0.00000 -2.05963 D65 -2.19618 0.00000 0.00000 0.00000 0.00000 -2.19618 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D70 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D71 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D72 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D73 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D74 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D75 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D76 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 1.86265 0.00000 0.00000 0.00000 0.00000 1.86266 D79 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D80 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86266 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D83 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D84 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D87 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D88 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D89 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D90 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D91 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D92 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D93 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-1.103715D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1024 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4905 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1024 -DE/DX = 0.0 ! ! R11 R(4,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(5,6) 1.523 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1224 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(12,13) 2.2887 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R19 R(15,21) 1.409 -DE/DX = 0.0 ! ! R20 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R25 R(18,21) 1.409 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9215 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9727 -DE/DX = 0.0 ! ! A3 A(2,1,16) 96.7503 -DE/DX = 0.0 ! ! A4 A(6,1,7) 116.2572 -DE/DX = 0.0 ! ! A5 A(6,1,16) 94.8359 -DE/DX = 0.0 ! ! A6 A(7,1,16) 98.0386 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2163 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.7315 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.3283 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A11 A(2,3,9) 120.3283 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.7315 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9215 -DE/DX = 0.0 ! ! A14 A(3,4,10) 119.9727 -DE/DX = 0.0 ! ! A15 A(3,4,17) 96.7502 -DE/DX = 0.0 ! ! A16 A(5,4,10) 116.2572 -DE/DX = 0.0 ! ! A17 A(5,4,17) 94.836 -DE/DX = 0.0 ! ! A18 A(10,4,17) 98.0386 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5599 -DE/DX = 0.0 ! ! A20 A(4,5,11) 107.456 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.0826 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.0782 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.9447 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.4388 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5599 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.0825 -DE/DX = 0.0 ! ! A27 A(1,6,14) 107.4561 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.9447 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.0782 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.4388 -DE/DX = 0.0 ! ! A31 A(6,12,13) 70.0553 -DE/DX = 0.0 ! ! A32 A(5,13,12) 70.0553 -DE/DX = 0.0 ! ! A33 A(16,15,21) 109.0179 -DE/DX = 0.0 ! ! A34 A(16,15,23) 134.7616 -DE/DX = 0.0 ! ! A35 A(21,15,23) 116.2183 -DE/DX = 0.0 ! ! A36 A(1,16,15) 100.0222 -DE/DX = 0.0 ! ! A37 A(1,16,17) 107.577 -DE/DX = 0.0 ! ! A38 A(1,16,19) 88.6201 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9985 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.5096 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.1484 -DE/DX = 0.0 ! ! A42 A(4,17,16) 107.577 -DE/DX = 0.0 ! ! A43 A(4,17,18) 100.0223 -DE/DX = 0.0 ! ! A44 A(4,17,20) 88.62 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9985 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.1484 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.5096 -DE/DX = 0.0 ! ! A48 A(17,18,21) 109.0179 -DE/DX = 0.0 ! ! A49 A(17,18,22) 134.7616 -DE/DX = 0.0 ! ! A50 A(21,18,22) 116.2183 -DE/DX = 0.0 ! ! A51 A(15,21,18) 107.9643 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.677 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 156.0385 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.2273 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.0571 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 65.8822 -DE/DX = 0.0 ! ! D6 D(16,1,2,8) -104.4022 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 32.2117 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 155.967 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -88.5132 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -169.8704 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -46.1151 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 69.4047 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -68.4374 -DE/DX = 0.0 ! ! D14 D(16,1,6,12) 55.3178 -DE/DX = 0.0 ! ! D15 D(16,1,6,14) 170.8376 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 54.0292 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -57.5261 -DE/DX = 0.0 ! ! D18 D(2,1,16,19) 174.7892 -DE/DX = 0.0 ! ! D19 D(6,1,16,15) 174.9668 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) 63.4115 -DE/DX = 0.0 ! ! D21 D(6,1,16,19) -64.2732 -DE/DX = 0.0 ! ! D22 D(7,1,16,15) -67.6244 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) -179.1797 -DE/DX = 0.0 ! ! D24 D(7,1,16,19) 53.1355 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) -170.325 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 170.3251 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 33.6771 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -169.2274 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -65.8823 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -156.0385 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 1.057 -DE/DX = 0.0 ! ! D34 D(9,3,4,17) 104.4022 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -32.212 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 88.5129 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -155.9673 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 169.8702 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -69.4049 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 46.1149 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) 68.4372 -DE/DX = 0.0 ! ! D42 D(17,4,5,11) -170.8379 -DE/DX = 0.0 ! ! D43 D(17,4,5,13) -55.3181 -DE/DX = 0.0 ! ! D44 D(3,4,17,16) 57.5263 -DE/DX = 0.0 ! ! D45 D(3,4,17,18) -54.0291 -DE/DX = 0.0 ! ! D46 D(3,4,17,20) -174.789 -DE/DX = 0.0 ! ! D47 D(5,4,17,16) -63.4112 -DE/DX = 0.0 ! ! D48 D(5,4,17,18) -174.9666 -DE/DX = 0.0 ! ! D49 D(5,4,17,20) 64.2735 -DE/DX = 0.0 ! ! D50 D(10,4,17,16) 179.1799 -DE/DX = 0.0 ! ! D51 D(10,4,17,18) 67.6246 -DE/DX = 0.0 ! ! D52 D(10,4,17,20) -53.1353 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0002 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -123.8301 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) 119.8075 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -119.8071 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 116.3626 -DE/DX = 0.0 ! ! D58 D(11,5,6,14) 0.0002 -DE/DX = 0.0 ! ! D59 D(13,5,6,1) 123.8305 -DE/DX = 0.0 ! ! D60 D(13,5,6,12) 0.0002 -DE/DX = 0.0 ! ! D61 D(13,5,6,14) -116.3621 -DE/DX = 0.0 ! ! D62 D(4,5,13,12) 125.8316 -DE/DX = 0.0 ! ! D63 D(6,5,13,12) -0.0001 -DE/DX = 0.0 ! ! D64 D(11,5,13,12) -118.0085 -DE/DX = 0.0 ! ! D65 D(1,6,12,13) -125.8318 -DE/DX = 0.0 ! ! D66 D(5,6,12,13) -0.0001 -DE/DX = 0.0 ! ! D67 D(14,6,12,13) 118.0083 -DE/DX = 0.0 ! ! D68 D(6,12,13,5) 0.0002 -DE/DX = 0.0 ! ! D69 D(21,15,16,1) -111.6816 -DE/DX = 0.0 ! ! D70 D(21,15,16,17) 0.3244 -DE/DX = 0.0 ! ! D71 D(21,15,16,19) 153.9739 -DE/DX = 0.0 ! ! D72 D(23,15,16,1) 68.9004 -DE/DX = 0.0 ! ! D73 D(23,15,16,17) -179.0937 -DE/DX = 0.0 ! ! D74 D(23,15,16,19) -25.4442 -DE/DX = 0.0 ! ! D75 D(16,15,21,18) -0.5275 -DE/DX = 0.0 ! ! D76 D(23,15,21,18) 179.0119 -DE/DX = 0.0 ! ! D77 D(1,16,17,4) -0.0001 -DE/DX = 0.0 ! ! D78 D(1,16,17,18) 106.7222 -DE/DX = 0.0 ! ! D79 D(1,16,17,20) -101.5443 -DE/DX = 0.0 ! ! D80 D(15,16,17,4) -106.7224 -DE/DX = 0.0 ! ! D81 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D82 D(15,16,17,20) 151.7335 -DE/DX = 0.0 ! ! D83 D(19,16,17,4) 101.5441 -DE/DX = 0.0 ! ! D84 D(19,16,17,18) -151.7336 -DE/DX = 0.0 ! ! D85 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D86 D(4,17,18,21) 111.6816 -DE/DX = 0.0 ! ! D87 D(4,17,18,22) -68.9003 -DE/DX = 0.0 ! ! D88 D(16,17,18,21) -0.3244 -DE/DX = 0.0 ! ! D89 D(16,17,18,22) 179.0937 -DE/DX = 0.0 ! ! D90 D(20,17,18,21) -153.9738 -DE/DX = 0.0 ! ! D91 D(20,17,18,22) 25.4443 -DE/DX = 0.0 ! ! D92 D(17,18,21,15) 0.5275 -DE/DX = 0.0 ! ! D93 D(22,18,21,15) -179.0119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379190 -0.016095 0.613033 2 6 0 -0.673511 -0.993974 1.310431 3 6 0 0.660275 -1.221278 0.961673 4 6 0 1.212049 -0.457692 -0.064523 5 6 0 0.779045 0.955800 -0.254864 6 6 0 -0.674756 1.203556 0.125272 7 1 0 -2.471447 0.067939 0.736010 8 1 0 -1.191834 -1.677357 2.000155 9 1 0 1.203009 -2.085486 1.373952 10 1 0 2.195096 -0.727331 -0.484195 11 1 0 1.442351 1.601559 0.386353 12 1 0 -1.228088 1.645990 -0.745316 13 1 0 0.956690 1.273666 -1.316586 14 1 0 -0.714180 1.969076 0.950235 15 6 0 -1.945610 -2.329426 -0.917406 16 6 0 -1.366750 -1.013365 -1.305617 17 6 0 -0.022227 -1.242500 -1.657181 18 6 0 0.230111 -2.700215 -1.486310 19 1 0 -2.007995 -0.217889 -1.693581 20 1 0 0.567361 -0.656784 -2.366983 21 8 0 -0.950650 -3.320423 -1.032089 22 8 0 1.192069 -3.431788 -1.657264 23 8 0 -3.045469 -2.709622 -0.549239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394459 1.397242 0.000000 4 C 2.714518 2.394459 1.393052 0.000000 5 C 2.521071 2.891658 2.496745 1.490531 0.000000 6 C 1.490531 2.496746 2.891659 2.521072 1.522966 7 H 1.102366 2.165685 3.394213 3.805953 3.512239 8 H 2.172326 1.100631 2.171811 3.395457 3.987855 9 H 3.395457 2.171811 1.100631 2.172326 3.475947 10 H 3.805953 3.394213 2.165685 1.102366 2.211498 11 H 3.260258 3.473843 2.985137 2.120576 1.126117 12 H 2.151853 3.391617 3.834182 3.292906 2.178414 13 H 3.292908 3.834183 3.391617 2.151853 1.122430 14 H 2.120576 2.985140 3.473847 3.260260 2.169957 15 C 2.831003 2.892218 3.398466 3.768502 4.319191 16 C 2.162387 2.706411 3.048387 2.915354 3.096147 17 C 2.915354 3.048386 2.706410 2.162388 2.727829 18 C 3.768500 3.398463 2.892217 2.831005 3.896695 19 H 2.399288 3.377461 3.895745 3.616631 3.348887 20 H 3.616633 3.895745 3.377460 2.399288 2.665761 21 O 3.716000 3.313091 3.313092 3.716003 4.677821 22 O 4.840721 4.269723 3.468139 3.373791 4.624742 23 O 3.373789 3.468142 4.269727 4.840723 5.305552 6 7 8 9 10 6 C 0.000000 7 H 2.211498 0.000000 8 H 3.475947 2.506297 0.000000 9 H 3.987856 4.306487 2.508779 0.000000 10 H 3.512239 4.888555 4.306487 2.506298 0.000000 11 H 2.169957 4.218064 4.504950 3.824517 2.597731 12 H 1.122430 2.496100 4.310865 4.932083 4.173610 13 H 2.178414 4.173613 4.932084 4.310866 2.496099 14 H 1.126117 2.597730 3.824520 4.504955 4.218067 15 C 3.896692 2.959332 3.083105 3.901747 4.460921 16 C 2.727826 2.560823 3.376330 3.864349 3.666509 17 C 3.096146 3.666509 3.864348 3.376328 2.560823 18 C 4.319190 4.460919 3.901744 3.083102 2.959336 19 H 2.665756 2.489859 4.054608 4.817491 4.403194 20 H 3.348888 4.403196 4.817491 4.054605 2.489857 21 O 4.677818 4.113392 3.457216 3.457217 4.113396 22 O 5.305552 5.603319 4.705075 3.316763 3.113878 23 O 4.624738 3.113874 3.316767 4.705080 5.603323 11 12 13 14 15 11 H 0.000000 12 H 2.900671 0.000000 13 H 1.800939 2.288717 0.000000 14 H 2.259129 1.800939 2.900669 0.000000 15 C 5.350767 4.043314 4.643809 4.845784 0.000000 16 C 4.194238 2.721274 3.260215 3.796007 1.489229 17 C 3.796009 3.260210 2.721282 4.194238 2.329823 18 C 4.845787 4.643804 4.043322 5.350768 2.279232 19 H 4.420566 2.231929 3.340093 3.666952 2.250540 20 H 3.666958 3.340091 2.231939 4.420568 3.348734 21 O 5.653701 4.982416 4.982423 5.653700 1.408961 22 O 5.438160 5.698476 4.723638 6.293025 3.406995 23 O 6.293023 4.723630 5.698480 5.438156 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408489 0.000000 18 C 2.329823 1.489229 0.000000 19 H 1.092929 2.234822 3.348735 0.000000 20 H 2.234822 1.092929 2.250540 2.697880 0.000000 21 O 2.360185 2.360185 1.408961 3.343841 3.343840 22 O 3.538358 2.503497 1.220568 4.535513 2.931656 23 O 2.503496 3.538358 3.406995 2.931655 4.535512 21 22 23 21 O 0.000000 22 O 2.234835 0.000000 23 O 2.234836 4.439141 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 -1.303469 -1.357259 0.296933 2 6 0 -0.846100 -0.698618 1.436056 3 6 0 -0.846101 0.698624 1.436053 4 6 0 -1.303472 1.357259 0.296929 5 6 0 -2.401734 0.761481 -0.515815 6 6 0 -2.401731 -0.761485 -0.515815 7 1 0 -1.153385 -2.444277 0.191692 8 1 0 -0.349002 -1.254385 2.245628 9 1 0 -0.349004 1.254394 2.245623 10 1 0 -1.153390 2.444278 0.191684 11 1 0 -3.376313 1.129560 -0.088204 12 1 0 -2.352536 -1.144361 -1.569776 13 1 0 -2.352545 1.144356 -1.569777 14 1 0 -3.376310 -1.129568 -0.088206 15 6 0 1.466982 -1.139616 -0.243260 16 6 0 0.277316 -0.704245 -1.026172 17 6 0 0.277316 0.704244 -1.026173 18 6 0 1.466982 1.139616 -0.243261 19 1 0 -0.142232 -1.348941 -1.802601 20 1 0 -0.142231 1.348939 -1.802603 21 8 0 2.154905 0.000000 0.218486 22 8 0 1.949485 2.219570 0.057862 23 8 0 1.949486 -2.219570 0.057863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578006 0.8580958 0.6509523 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.861276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847285 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206894 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken atomic charges: 1 1 C -0.083420 2 C -0.150354 3 C -0.150354 4 C -0.083420 5 C -0.140039 6 C -0.140039 7 H 0.138724 8 H 0.152715 9 H 0.152715 10 H 0.138724 11 H 0.099378 12 H 0.090103 13 H 0.090103 14 H 0.099378 15 C 0.321116 16 C -0.206894 17 C -0.206894 18 C 0.321116 19 H 0.173268 20 H 0.173268 21 O -0.258664 22 O -0.265265 23 O -0.265265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 3 C 0.002361 4 C 0.055304 5 C 0.049443 6 C 0.049443 15 C 0.321116 16 C -0.033626 17 C -0.033626 18 C 0.321116 21 O -0.258664 22 O -0.265265 23 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066519 2 C -0.188995 3 C -0.188996 4 C -0.066518 5 C -0.041900 6 C -0.041900 7 H 0.098173 8 H 0.147449 9 H 0.147449 10 H 0.098173 11 H 0.050500 12 H 0.036084 13 H 0.036084 14 H 0.050500 15 C 1.115001 16 C -0.150691 17 C -0.150690 18 C 1.115001 19 H 0.116794 20 H 0.116794 21 O -0.809748 22 O -0.711024 23 O -0.711024 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031654 2 C -0.041546 3 C -0.041546 4 C 0.031655 5 C 0.044684 6 C 0.044685 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.115001 16 C -0.033897 17 C -0.033896 18 C 1.115001 19 H 0.000000 20 H 0.000000 21 O -0.809748 22 O -0.711024 23 O -0.711024 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686220960518D+02 E-N=-8.394475969111D+02 KE=-4.711705998359D+01 Exact polarizability: 98.589 0.000 121.594 -0.849 0.000 82.627 Approx polarizability: 66.325 0.000 116.029 -0.815 0.000 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3851 -1.5451 -1.3469 -0.3821 -0.0104 0.5216 Low frequencies --- 1.5214 62.4317 111.7386 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.3851 62.4317 111.7386 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5727 1.5333 3.4382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 2 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 3 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 4 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 5 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 6 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 8 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 9 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 10 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 11 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 12 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 14 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 15 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 16 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 17 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 18 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 19 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 20 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.6030 166.3793 188.0494 Red. masses -- 7.1834 15.5206 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 2 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 3 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 4 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 5 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 6 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 7 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 8 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 9 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 10 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 11 1 0.07 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 12 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 13 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 14 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 15 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 16 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 19 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 20 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.7810 241.4434 340.3416 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6169 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 2 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 3 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 4 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 5 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 6 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 7 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 8 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 9 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 10 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 11 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 0.03 0.00 0.33 12 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 13 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 14 1 0.15 0.01 -0.22 0.09 0.13 0.35 0.03 0.00 0.33 15 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 19 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 20 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 21 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 23 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2925 447.5281 492.3748 Red. masses -- 10.8462 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 2 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 3 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 4 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 5 6 -0.05 0.00 0.05 0.00 -0.04 0.03 0.01 0.01 0.01 6 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 7 1 0.10 0.02 -0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 8 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 0.53 0.06 -0.26 9 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 -0.53 0.06 0.26 10 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 11 1 0.01 0.00 0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 12 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 13 1 -0.17 0.01 0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 14 1 0.01 0.00 0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 15 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 0.01 0.02 16 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 17 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 18 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 19 1 0.20 -0.01 0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 20 1 0.20 0.01 0.11 0.09 -0.18 -0.37 0.03 -0.05 -0.07 21 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 22 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6575 583.1999 600.5820 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 2 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 3 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 0.11 -0.02 0.19 4 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 5 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 6 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 7 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 -0.07 0.30 0.00 8 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 9 1 0.05 -0.02 -0.12 0.09 0.04 0.26 0.15 0.19 0.01 10 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 11 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 12 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 13 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 14 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 -0.16 -0.13 -0.28 15 6 0.23 0.13 0.04 0.09 0.04 0.00 0.07 0.00 -0.08 16 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 17 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 18 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 19 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 20 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 21 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 22 8 0.19 -0.09 0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 23 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8535 698.3406 732.3194 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9370 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 0.02 2 6 0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 3 6 0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 4 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 -0.02 5 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 6 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 7 1 0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 0.05 -0.12 8 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 9 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 -0.01 10 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 0.05 0.12 11 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 12 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.03 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.03 14 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 15 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 -0.09 -0.05 0.31 16 6 0.05 0.03 -0.11 0.11 -0.03 0.04 0.22 0.17 -0.11 17 6 0.05 -0.03 -0.11 0.11 0.03 0.04 -0.22 0.17 0.11 18 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 0.09 -0.05 -0.31 19 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 0.41 0.19 -0.20 20 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 -0.41 0.19 0.20 21 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 -0.02 0.00 22 8 0.05 -0.06 -0.09 0.13 0.37 0.06 -0.09 -0.10 0.03 23 8 0.05 0.06 -0.09 0.13 -0.37 0.06 0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3498 800.3258 801.8202 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2953 0.9282 62.5597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 3 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 4 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 5 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 6 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 7 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 8 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 9 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 10 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 11 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 12 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 14 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 15 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 17 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 18 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 20 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6767 895.8295 974.0041 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7495 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 2 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 3 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 4 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 5 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 6 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 8 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 9 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 10 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 11 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 12 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 13 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 14 1 0.15 0.02 0.19 0.01 0.11 0.09 0.12 0.03 0.14 15 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 17 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 1 -0.02 0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 20 1 0.02 0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7588 982.9026 995.1549 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 2 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 3 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 4 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 5 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 6 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 7 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 8 1 -0.19 -0.01 0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 9 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 10 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 11 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 12 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 13 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 14 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 17 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 19 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 20 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7374 1060.3999 1071.3766 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7683 2.3209 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 2 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 3 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 4 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 5 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 6 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 7 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 8 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 9 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 10 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 11 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 12 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 13 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 14 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.00 -0.15 15 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 16 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 17 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 18 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 19 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 20 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 21 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0642 1099.5464 1099.6982 Red. masses -- 1.5995 2.3309 1.7799 Frc consts -- 1.1280 1.6604 1.2682 IR Inten -- 5.1847 7.7830 13.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 4 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 5 6 -0.03 0.03 -0.02 -0.01 0.02 -0.01 -0.10 -0.01 -0.02 6 6 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 7 1 -0.03 -0.03 0.16 0.03 0.00 0.05 0.05 0.11 -0.16 8 1 0.02 0.03 0.01 0.00 0.01 0.01 -0.14 -0.34 -0.19 9 1 0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 -0.34 0.19 10 1 -0.03 0.03 0.16 0.03 0.00 0.05 -0.05 0.11 0.16 11 1 0.05 0.19 0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 12 1 -0.06 0.05 -0.05 0.01 -0.03 0.01 0.08 -0.25 0.10 13 1 -0.06 -0.05 -0.05 0.01 0.03 0.01 -0.08 -0.25 -0.10 14 1 0.05 -0.19 0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 15 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 16 6 0.11 0.03 0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 17 6 0.11 -0.03 0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 18 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 19 1 -0.27 0.55 -0.16 0.43 -0.42 0.28 0.01 0.12 -0.14 20 1 -0.27 -0.55 -0.16 0.43 0.42 0.28 -0.01 0.12 0.14 21 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 22 8 -0.02 -0.05 -0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 23 8 -0.02 0.05 -0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4639 1170.7370 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 2 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 3 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 4 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 5 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 6 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 7 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 8 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 9 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 10 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 11 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 12 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 13 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 14 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 20 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5384 1204.1036 1208.9261 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6415 IR Inten -- 1.1213 33.1080 234.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 2 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 5 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 6 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 7 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.31 8 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 9 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 10 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 11 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 12 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 13 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 14 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 15 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 16 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 17 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 18 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 19 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 20 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4245 1306.5490 1335.6766 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9639 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 2 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 3 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 4 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 5 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 7 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 8 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 0.07 0.39 0.22 9 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 10 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 11 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 12 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 13 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 14 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 15 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 16 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 17 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 19 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 20 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4347 1391.4887 1403.8566 Red. masses -- 1.1131 8.0481 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6338 207.6053 10.5642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 3 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 4 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 5 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 6 6 -0.03 -0.05 -0.02 0.02 0.00 0.01 -0.08 0.08 -0.05 7 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 8 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 9 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 10 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 11 1 -0.07 0.25 -0.41 -0.02 0.08 -0.14 0.11 -0.17 0.42 12 1 0.44 0.24 -0.08 -0.15 -0.06 0.02 0.48 0.12 -0.03 13 1 -0.44 0.24 0.08 -0.15 0.06 0.02 0.48 -0.12 -0.03 14 1 0.07 0.25 0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 15 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 19 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 20 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2404 1441.4027 1480.0433 Red. masses -- 2.1024 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5204 3.1192 98.2173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 2 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 3 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 4 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 5 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 6 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 7 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 8 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 9 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 10 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 11 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 12 1 0.21 0.37 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 13 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 14 1 -0.05 0.34 0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 20 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.9558 1672.4981 1695.3801 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8013 13.5529 18.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 2 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 3 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 4 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 5 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 6 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 7 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 8 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 9 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 10 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 11 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 12 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 13 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 14 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 17 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 20 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3514 2175.7811 2985.5540 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7942 199.7996 0.5080 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 0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 7 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 15 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 18 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0720 3078.3853 3079.2748 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 2.0285 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 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 6 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 12 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 13 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 14 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3164.4635 3165.4309 3179.5151 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6862 10.5005 46.0261 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.01 -0.05 -0.01 0.00 0.01 0.00 2 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 3 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 4 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 0.01 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 1 -0.09 0.68 0.07 -0.09 0.67 0.07 0.02 -0.16 -0.02 8 1 0.07 -0.08 0.12 0.08 -0.10 0.14 0.31 -0.35 0.51 9 1 -0.07 -0.08 -0.12 0.08 0.10 0.14 -0.31 -0.35 -0.51 10 1 0.09 0.68 -0.07 -0.09 -0.67 0.07 -0.02 -0.16 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8853 3220.1753 3226.9858 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8728 52.8120 86.2488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 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 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 9 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 10 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.42 0.50 20 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 0.27 -0.42 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.838922103.193032772.46311 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08862 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.68 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340049D-68 -68.468458 -157.654451 Total V=0 0.421683D+17 16.624987 38.280446 Vib (Bot) 0.351646D-82 -82.453894 -189.857108 Vib (Bot) 1 0.330671D+01 0.519396 1.195952 Vib (Bot) 2 0.183227D+01 0.262990 0.605557 Vib (Bot) 3 0.180147D+01 0.255627 0.588603 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027369 0.063020 Vib (Bot) 6 0.891220D+00 -0.050015 -0.115164 Vib (Bot) 7 0.811584D+00 -0.090667 -0.208768 Vib (Bot) 8 0.545466D+00 -0.263232 -0.606114 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383955D+00 -0.415719 -0.957229 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090498 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253151 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436064D+03 2.639550 6.077789 Vib (V=0) 1 0.384429D+01 0.584817 1.346590 Vib (V=0) 2 0.239927D+01 0.380079 0.875164 Vib (V=0) 3 0.236957D+01 0.374670 0.862709 Vib (V=0) 4 0.181170D+01 0.258085 0.594264 Vib (V=0) 5 0.167657D+01 0.224423 0.516753 Vib (V=0) 6 0.152190D+01 0.182385 0.419957 Vib (V=0) 7 0.145324D+01 0.162338 0.373796 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000013 0.000000017 0.000000088 2 6 -0.000000042 0.000000041 -0.000000010 3 6 0.000000037 0.000000018 -0.000000015 4 6 0.000000042 0.000000009 0.000000080 5 6 -0.000000025 0.000000007 0.000000005 6 6 0.000000061 -0.000000006 0.000000025 7 1 -0.000000005 0.000000013 -0.000000002 8 1 -0.000000003 0.000000001 -0.000000004 9 1 -0.000000001 0.000000001 -0.000000001 10 1 0.000000004 -0.000000014 -0.000000008 11 1 -0.000000010 0.000000003 -0.000000001 12 1 0.000000013 0.000000094 0.000000049 13 1 0.000000011 0.000000006 0.000000002 14 1 0.000000009 -0.000000003 -0.000000001 15 6 -0.000000014 0.000000005 0.000000032 16 6 -0.000000011 -0.000000095 -0.000000099 17 6 -0.000000049 0.000000002 -0.000000099 18 6 0.000000001 -0.000000019 0.000000038 19 1 -0.000000026 -0.000000057 -0.000000045 20 1 0.000000000 0.000000001 0.000000000 21 8 0.000000017 -0.000000021 -0.000000033 22 8 -0.000000001 0.000000006 -0.000000003 23 8 0.000000006 -0.000000010 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000099 RMS 0.000000034 1|1|UNPC-CHWS-132|Freq|RAM1|ZDO|C10H10O3|MH2710|14-Mar-2013|0||# opt=( calcall,tight,ts,noeigen) am1 geom=connectivity||endo-transition-opti| |0,1|C,-1.3791896082,-0.0160946822,0.6130331264|C,-0.6735109743,-0.993 9738899,1.3104312066|C,0.66027535,-1.2212775256,0.961673199|C,1.212049 1138,-0.4576924596,-0.0645225642|C,0.7790448625,0.9557998951,-0.254864 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KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 19:49:57 2013.