Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/48950/Gau-30081.inp -scrdir=/home/scan-user-1/run/48950/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 30082. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: EM64L-G09RevB.01 12-Aug-2010 11-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.287281.cx1b/rwf ------------------------------------------------------------- # opt=(calcall,ts,modredundant,noeigen) am1 geom=connectivity ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27304 1.30274 -0.00802 C 1.27244 -1.30297 -0.00723 C 2.47581 -0.67682 -0.56313 C 2.47599 0.67558 -0.56375 H 1.20463 2.40283 -0.10014 H 1.2035 -2.4031 -0.09853 H 3.28243 -1.30276 -0.96073 H 3.28281 1.3009 -0.96193 C 0.96989 0.76333 1.37162 H 1.74773 1.14304 2.08611 H -0.01908 1.1527 1.73041 C 0.96939 -0.76246 1.37202 H -0.01992 -1.15091 1.73087 H 1.74684 -1.14223 2.08691 C -1.45717 -1.1432 -0.21806 C -0.24873 -0.74623 -1.00024 C -0.24852 0.74595 -1.0004 C -1.45678 1.14335 -0.21813 O -2.13984 0.00021 0.22932 H -0.1161 -1.26511 -1.96351 H -0.11615 1.26473 -1.96377 O -1.95226 -2.21283 0.09953 O -1.95151 2.21316 0.09943 The following ModRedundant input section has been read: B 1 17 D B 2 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.466 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1061 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.512 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.9 calculate D2E/DX2 analytically ! ! R5 R(1,21) 2.3992 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.466 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1061 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.5121 calculate D2E/DX2 analytically ! ! R9 R(2,16) 1.9 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.3993 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3524 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(5,17) 2.3806 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3806 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.1218 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5258 calculate D2E/DX2 analytically ! ! R19 R(11,18) 2.4215 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.1218 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(13,15) 2.4216 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4932 calculate D2E/DX2 analytically ! ! R24 R(15,19) 1.4048 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.2207 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4922 calculate D2E/DX2 analytically ! ! R27 R(16,20) 1.1021 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4932 calculate D2E/DX2 analytically ! ! R29 R(17,21) 1.1022 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.4048 calculate D2E/DX2 analytically ! ! R31 R(18,23) 1.2207 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 116.4022 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 110.9632 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 109.497 calculate D2E/DX2 analytically ! ! A4 A(4,1,21) 99.168 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 114.7344 calculate D2E/DX2 analytically ! ! A6 A(5,1,21) 84.9548 calculate D2E/DX2 analytically ! ! A7 A(9,1,17) 102.2085 calculate D2E/DX2 analytically ! ! A8 A(9,1,21) 128.4655 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 116.4032 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 110.9609 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.5025 calculate D2E/DX2 analytically ! ! A12 A(3,2,20) 99.1563 calculate D2E/DX2 analytically ! ! A13 A(6,2,12) 114.7307 calculate D2E/DX2 analytically ! ! A14 A(6,2,20) 84.9697 calculate D2E/DX2 analytically ! ! A15 A(12,2,16) 102.2115 calculate D2E/DX2 analytically ! ! A16 A(12,2,20) 128.4705 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 115.3022 calculate D2E/DX2 analytically ! ! A18 A(2,3,7) 119.8605 calculate D2E/DX2 analytically ! ! A19 A(4,3,7) 124.8212 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 115.31 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 119.8561 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 124.8182 calculate D2E/DX2 analytically ! ! A23 A(1,9,10) 108.7364 calculate D2E/DX2 analytically ! ! A24 A(1,9,11) 110.1671 calculate D2E/DX2 analytically ! ! A25 A(1,9,12) 110.9195 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 106.8543 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 109.7778 calculate D2E/DX2 analytically ! ! A28 A(11,9,12) 110.287 calculate D2E/DX2 analytically ! ! A29 A(9,11,18) 105.3498 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 110.9258 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 110.1673 calculate D2E/DX2 analytically ! ! A32 A(2,12,14) 108.7362 calculate D2E/DX2 analytically ! ! A33 A(9,12,13) 110.2832 calculate D2E/DX2 analytically ! ! A34 A(9,12,14) 109.7738 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 106.8555 calculate D2E/DX2 analytically ! ! A36 A(12,13,15) 105.3593 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 86.6809 calculate D2E/DX2 analytically ! ! A38 A(13,15,19) 91.9894 calculate D2E/DX2 analytically ! ! A39 A(13,15,22) 91.6354 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 110.1028 calculate D2E/DX2 analytically ! ! A41 A(16,15,22) 134.2241 calculate D2E/DX2 analytically ! ! A42 A(19,15,22) 115.6732 calculate D2E/DX2 analytically ! ! A43 A(2,16,15) 107.2331 calculate D2E/DX2 analytically ! ! A44 A(2,16,17) 107.0356 calculate D2E/DX2 analytically ! ! A45 A(6,16,15) 96.3297 calculate D2E/DX2 analytically ! ! A46 A(6,16,17) 134.1023 calculate D2E/DX2 analytically ! ! A47 A(6,16,20) 85.9844 calculate D2E/DX2 analytically ! ! A48 A(15,16,17) 105.4277 calculate D2E/DX2 analytically ! ! A49 A(15,16,20) 115.4707 calculate D2E/DX2 analytically ! ! A50 A(17,16,20) 118.0781 calculate D2E/DX2 analytically ! ! A51 A(1,17,16) 107.044 calculate D2E/DX2 analytically ! ! A52 A(1,17,18) 107.2399 calculate D2E/DX2 analytically ! ! A53 A(5,17,16) 134.1094 calculate D2E/DX2 analytically ! ! A54 A(5,17,18) 96.3486 calculate D2E/DX2 analytically ! ! A55 A(5,17,21) 85.965 calculate D2E/DX2 analytically ! ! A56 A(16,17,18) 105.424 calculate D2E/DX2 analytically ! ! A57 A(16,17,21) 118.087 calculate D2E/DX2 analytically ! ! A58 A(18,17,21) 115.4564 calculate D2E/DX2 analytically ! ! A59 A(11,18,17) 86.6847 calculate D2E/DX2 analytically ! ! A60 A(11,18,19) 92.0359 calculate D2E/DX2 analytically ! ! A61 A(11,18,23) 91.5992 calculate D2E/DX2 analytically ! ! A62 A(17,18,19) 110.104 calculate D2E/DX2 analytically ! ! A63 A(17,18,23) 134.2235 calculate D2E/DX2 analytically ! ! A64 A(19,18,23) 115.6725 calculate D2E/DX2 analytically ! ! A65 A(15,19,18) 108.9405 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -173.513 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 5.1159 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 52.821 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -128.5501 calculate D2E/DX2 analytically ! ! D5 D(17,1,4,3) -59.258 calculate D2E/DX2 analytically ! ! D6 D(17,1,4,8) 119.3709 calculate D2E/DX2 analytically ! ! D7 D(21,1,4,3) -84.6206 calculate D2E/DX2 analytically ! ! D8 D(21,1,4,8) 94.0083 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,10) 70.3384 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,11) -172.8706 calculate D2E/DX2 analytically ! ! D11 D(4,1,9,12) -50.4706 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,10) -64.1516 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,11) 52.6393 calculate D2E/DX2 analytically ! ! D14 D(5,1,9,12) 175.0393 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,10) -173.009 calculate D2E/DX2 analytically ! ! D16 D(17,1,9,11) -56.2181 calculate D2E/DX2 analytically ! ! D17 D(17,1,9,12) 66.1819 calculate D2E/DX2 analytically ! ! D18 D(21,1,9,10) -168.1754 calculate D2E/DX2 analytically ! ! D19 D(21,1,9,11) -51.3845 calculate D2E/DX2 analytically ! ! D20 D(21,1,9,12) 71.0155 calculate D2E/DX2 analytically ! ! D21 D(4,1,17,16) 54.3357 calculate D2E/DX2 analytically ! ! D22 D(4,1,17,18) 167.0663 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,16) -63.3692 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,18) 49.3613 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 173.4978 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,7) -5.1123 calculate D2E/DX2 analytically ! ! D27 D(12,2,3,4) -52.8433 calculate D2E/DX2 analytically ! ! D28 D(12,2,3,7) 128.5466 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,4) 59.2411 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,7) -119.369 calculate D2E/DX2 analytically ! ! D31 D(20,2,3,4) 84.5943 calculate D2E/DX2 analytically ! ! D32 D(20,2,3,7) -94.0158 calculate D2E/DX2 analytically ! ! D33 D(3,2,12,9) 50.4624 calculate D2E/DX2 analytically ! ! D34 D(3,2,12,13) 172.862 calculate D2E/DX2 analytically ! ! D35 D(3,2,12,14) -70.3456 calculate D2E/DX2 analytically ! ! D36 D(6,2,12,9) -175.0522 calculate D2E/DX2 analytically ! ! D37 D(6,2,12,13) -52.6526 calculate D2E/DX2 analytically ! ! D38 D(6,2,12,14) 64.1399 calculate D2E/DX2 analytically ! ! D39 D(16,2,12,9) -66.1972 calculate D2E/DX2 analytically ! ! D40 D(16,2,12,13) 56.2024 calculate D2E/DX2 analytically ! ! D41 D(16,2,12,14) 172.9949 calculate D2E/DX2 analytically ! ! D42 D(20,2,12,9) -71.0071 calculate D2E/DX2 analytically ! ! D43 D(20,2,12,13) 51.3925 calculate D2E/DX2 analytically ! ! D44 D(20,2,12,14) 168.185 calculate D2E/DX2 analytically ! ! D45 D(3,2,16,15) -167.0941 calculate D2E/DX2 analytically ! ! D46 D(3,2,16,17) -54.3665 calculate D2E/DX2 analytically ! ! D47 D(12,2,16,15) -49.388 calculate D2E/DX2 analytically ! ! D48 D(12,2,16,17) 63.3397 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0197 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,8) -178.5318 calculate D2E/DX2 analytically ! ! D51 D(7,3,4,1) 178.5514 calculate D2E/DX2 analytically ! ! D52 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,18) 38.8406 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,18) 156.7984 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,18) -83.9314 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,2) 0.0115 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -122.3208 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 120.2041 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) -120.18 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 117.4877 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0126 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) 122.3417 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0095 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -117.4656 calculate D2E/DX2 analytically ! ! D65 D(9,11,18,17) -5.6875 calculate D2E/DX2 analytically ! ! D66 D(9,11,18,19) 104.3394 calculate D2E/DX2 analytically ! ! D67 D(9,11,18,23) -139.8969 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,15) -38.808 calculate D2E/DX2 analytically ! ! D69 D(9,12,13,15) 83.9695 calculate D2E/DX2 analytically ! ! D70 D(14,12,13,15) -156.7664 calculate D2E/DX2 analytically ! ! D71 D(12,13,15,16) 5.6444 calculate D2E/DX2 analytically ! ! D72 D(12,13,15,19) -104.3834 calculate D2E/DX2 analytically ! ! D73 D(12,13,15,22) 139.8525 calculate D2E/DX2 analytically ! ! D74 D(13,15,16,2) 22.7091 calculate D2E/DX2 analytically ! ! D75 D(13,15,16,6) 48.0931 calculate D2E/DX2 analytically ! ! D76 D(13,15,16,17) -91.107 calculate D2E/DX2 analytically ! ! D77 D(13,15,16,20) 136.6488 calculate D2E/DX2 analytically ! ! D78 D(19,15,16,2) 113.6145 calculate D2E/DX2 analytically ! ! D79 D(19,15,16,6) 138.9985 calculate D2E/DX2 analytically ! ! D80 D(19,15,16,17) -0.2016 calculate D2E/DX2 analytically ! ! D81 D(19,15,16,20) -132.4457 calculate D2E/DX2 analytically ! ! D82 D(22,15,16,2) -66.3426 calculate D2E/DX2 analytically ! ! D83 D(22,15,16,6) -40.9586 calculate D2E/DX2 analytically ! ! D84 D(22,15,16,17) 179.8413 calculate D2E/DX2 analytically ! ! D85 D(22,15,16,20) 47.5972 calculate D2E/DX2 analytically ! ! D86 D(13,15,19,18) 87.5191 calculate D2E/DX2 analytically ! ! D87 D(16,15,19,18) 0.3264 calculate D2E/DX2 analytically ! ! D88 D(22,15,19,18) -179.7078 calculate D2E/DX2 analytically ! ! D89 D(2,16,17,1) 0.0172 calculate D2E/DX2 analytically ! ! D90 D(2,16,17,5) 1.3444 calculate D2E/DX2 analytically ! ! D91 D(2,16,17,18) -113.9462 calculate D2E/DX2 analytically ! ! D92 D(2,16,17,21) 115.3131 calculate D2E/DX2 analytically ! ! D93 D(6,16,17,1) -1.2888 calculate D2E/DX2 analytically ! ! D94 D(6,16,17,5) 0.0384 calculate D2E/DX2 analytically ! ! D95 D(6,16,17,18) -115.2521 calculate D2E/DX2 analytically ! ! D96 D(6,16,17,21) 114.0072 calculate D2E/DX2 analytically ! ! D97 D(15,16,17,1) 113.9708 calculate D2E/DX2 analytically ! ! D98 D(15,16,17,5) 115.298 calculate D2E/DX2 analytically ! ! D99 D(15,16,17,18) 0.0074 calculate D2E/DX2 analytically ! ! D100 D(15,16,17,21) -130.7333 calculate D2E/DX2 analytically ! ! D101 D(20,16,17,1) -115.2723 calculate D2E/DX2 analytically ! ! D102 D(20,16,17,5) -113.9451 calculate D2E/DX2 analytically ! ! D103 D(20,16,17,18) 130.7643 calculate D2E/DX2 analytically ! ! D104 D(20,16,17,21) 0.0237 calculate D2E/DX2 analytically ! ! D105 D(1,17,18,11) -22.6816 calculate D2E/DX2 analytically ! ! D106 D(1,17,18,19) -113.638 calculate D2E/DX2 analytically ! ! D107 D(1,17,18,23) 66.3231 calculate D2E/DX2 analytically ! ! D108 D(5,17,18,11) -48.0715 calculate D2E/DX2 analytically ! ! D109 D(5,17,18,19) -139.0279 calculate D2E/DX2 analytically ! ! D110 D(5,17,18,23) 40.9333 calculate D2E/DX2 analytically ! ! D111 D(16,17,18,11) 91.1453 calculate D2E/DX2 analytically ! ! D112 D(16,17,18,19) 0.1889 calculate D2E/DX2 analytically ! ! D113 D(16,17,18,23) -179.8499 calculate D2E/DX2 analytically ! ! D114 D(21,17,18,11) -136.6132 calculate D2E/DX2 analytically ! ! D115 D(21,17,18,19) 132.4304 calculate D2E/DX2 analytically ! ! D116 D(21,17,18,23) -47.6085 calculate D2E/DX2 analytically ! ! D117 D(11,18,19,15) -87.5352 calculate D2E/DX2 analytically ! ! D118 D(17,18,19,15) -0.3214 calculate D2E/DX2 analytically ! ! D119 D(23,18,19,15) 179.7095 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 1.273040 1.302743 -0.008021 2 6 0 1.272444 -1.302971 -0.007227 3 6 0 2.475811 -0.676820 -0.563134 4 6 0 2.475990 0.675578 -0.563747 5 1 0 1.204632 2.402830 -0.100137 6 1 0 1.203501 -2.403097 -0.098529 7 1 0 3.282427 -1.302761 -0.960735 8 1 0 3.282806 1.300900 -0.961930 9 6 0 0.969894 0.763327 1.371617 10 1 0 1.747729 1.143039 2.086112 11 1 0 -0.019078 1.152700 1.730413 12 6 0 0.969389 -0.762459 1.372023 13 1 0 -0.019918 -1.150914 1.730869 14 1 0 1.746836 -1.142232 2.086910 15 6 0 -1.457166 -1.143199 -0.218059 16 6 0 -0.248732 -0.746230 -1.000236 17 6 0 -0.248520 0.745949 -1.000402 18 6 0 -1.456780 1.143351 -0.218131 19 8 0 -2.139842 0.000205 0.229317 20 1 0 -0.116100 -1.265107 -1.963507 21 1 0 -0.116147 1.264728 -1.963773 22 8 0 -1.952262 -2.212829 0.099531 23 8 0 -1.951508 2.213161 0.099427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605714 0.000000 3 C 2.381907 1.466011 0.000000 4 C 1.466034 2.381784 1.352398 0.000000 5 H 1.106055 3.707586 3.363705 2.194240 0.000000 6 H 3.707598 1.106059 2.194234 3.363614 4.805928 7 H 3.425485 2.224681 1.095681 2.172962 4.334659 8 H 2.224659 3.425369 2.172937 1.095687 2.505145 9 C 1.512041 2.502466 2.843426 2.453907 2.215656 10 H 2.153191 3.254371 3.295527 2.787586 2.581030 11 H 2.171229 3.273796 3.851230 3.422890 2.532035 12 C 2.502356 1.512060 2.453869 2.843414 3.498807 13 H 3.273516 2.171243 3.422846 3.851089 4.181052 14 H 3.254401 2.153206 2.787606 3.295767 4.200551 15 C 3.671617 2.742399 3.975537 4.347087 4.435471 16 C 2.738352 1.900001 2.760256 3.104219 3.583159 17 C 1.899996 2.738211 3.104424 2.760176 2.380627 18 C 2.742530 3.671190 4.347105 3.975543 2.946748 19 O 3.660697 3.660317 4.731870 4.731912 4.131181 20 H 3.513900 2.399275 3.004185 3.527679 4.320908 21 H 2.399218 3.514162 3.528405 3.004387 2.552033 22 O 4.772147 3.352308 4.733527 5.328437 5.595547 23 O 3.352330 4.771628 5.328427 4.733572 3.168126 6 7 8 9 10 6 H 0.000000 7 H 2.505209 0.000000 8 H 4.334578 2.603661 0.000000 9 C 3.498878 3.880257 3.329263 0.000000 10 H 4.200467 4.197679 3.416422 1.122369 0.000000 11 H 4.181318 4.916452 4.262994 1.121789 1.802283 12 C 2.215632 3.329239 3.880295 1.525786 2.178683 13 H 2.532077 4.263011 4.916354 2.184744 2.917703 14 H 2.580918 3.416423 4.198038 2.178633 2.285271 15 C 2.946316 4.800080 5.384636 3.471676 4.561518 16 C 2.380602 3.574964 4.082153 3.064229 4.132885 17 C 3.583048 4.082446 3.574873 2.666703 3.697196 18 C 4.434940 5.384701 4.800181 2.925827 3.946950 19 O 4.130532 5.702188 5.702280 3.399656 4.457238 20 H 2.552354 3.543579 4.374941 4.051787 5.066798 21 H 4.321290 4.375887 3.543710 3.543404 4.459867 22 O 3.167691 5.417966 6.393663 4.360585 5.375713 23 O 5.594919 6.393726 5.418187 3.500725 4.333179 11 12 13 14 15 11 H 0.000000 12 C 2.184798 0.000000 13 H 2.303614 1.121782 0.000000 14 H 2.917577 1.122371 1.802293 0.000000 15 C 3.337033 2.926003 2.421582 3.946962 0.000000 16 C 3.333934 2.666776 2.770389 3.697240 1.493217 17 C 2.770458 3.063820 3.333194 4.132574 2.375241 18 C 2.421548 3.470878 3.335689 4.560730 2.286551 19 O 2.842389 3.399228 2.841446 4.456690 1.404837 20 H 4.415909 3.543544 3.697392 4.459990 2.204520 21 H 3.697158 4.051593 4.415310 5.066773 3.262509 22 O 4.209959 3.501264 2.742787 4.333495 1.220692 23 O 2.742076 4.359525 4.208283 5.374617 3.407393 16 17 18 19 20 16 C 0.000000 17 C 1.492179 0.000000 18 C 2.375202 1.493242 0.000000 19 O 2.375976 2.376014 1.404836 0.000000 20 H 1.102142 2.233708 3.262581 3.241146 0.000000 21 H 2.233816 1.102151 2.204381 3.240988 2.529835 22 O 2.502481 3.587054 3.407397 2.224758 2.919896 23 O 3.587019 2.502500 1.220694 2.224751 4.441033 21 22 23 21 H 0.000000 22 O 4.440939 0.000000 23 O 2.919738 4.425990 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 1.273040 1.302743 -0.008021 2 6 0 1.272444 -1.302971 -0.007227 3 6 0 2.475811 -0.676820 -0.563134 4 6 0 2.475990 0.675578 -0.563747 5 1 0 1.204632 2.402830 -0.100137 6 1 0 1.203501 -2.403097 -0.098529 7 1 0 3.282427 -1.302761 -0.960735 8 1 0 3.282806 1.300900 -0.961930 9 6 0 0.969894 0.763327 1.371617 10 1 0 1.747729 1.143039 2.086112 11 1 0 -0.019078 1.152700 1.730413 12 6 0 0.969389 -0.762459 1.372023 13 1 0 -0.019918 -1.150914 1.730869 14 1 0 1.746836 -1.142232 2.086910 15 6 0 -1.457166 -1.143199 -0.218059 16 6 0 -0.248732 -0.746230 -1.000236 17 6 0 -0.248520 0.745949 -1.000402 18 6 0 -1.456780 1.143351 -0.218131 19 8 0 -2.139842 0.000205 0.229317 20 1 0 -0.116100 -1.265107 -1.963507 21 1 0 -0.116147 1.264728 -1.963773 22 8 0 -1.952262 -2.212829 0.099531 23 8 0 -1.951508 2.213161 0.099427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2820023 0.8570552 0.6506073 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 470.3924490793 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) = -0.846332035622E-01 A.U. after 15 cycles Convg = 0.3413D-08 -V/T = 0.9982 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=2.22D-01 Max=3.03D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.95D-02 Max=2.27D-01 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=4.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.20D-03 Max=1.24D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.01D-04 Max=1.40D-03 LinEq1: Iter= 5 NonCon= 72 RMS=3.41D-05 Max=3.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=5.69D-06 Max=5.34D-05 LinEq1: Iter= 7 NonCon= 52 RMS=1.01D-06 Max=7.12D-06 LinEq1: Iter= 8 NonCon= 13 RMS=1.42D-07 Max=1.25D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.03D-08 Max=1.62D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.64D-09 Max=1.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 92.61 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 -- -1.55728 -1.45993 -1.44588 -1.36814 -1.22173 Alpha occ. eigenvalues -- -1.18196 -1.16834 -0.97609 -0.88389 -0.86473 Alpha occ. eigenvalues -- -0.84097 -0.79716 -0.67751 -0.66629 -0.66279 Alpha occ. eigenvalues -- -0.65767 -0.62991 -0.58975 -0.58268 -0.55996 Alpha occ. eigenvalues -- -0.55523 -0.54332 -0.53919 -0.52282 -0.51502 Alpha occ. eigenvalues -- -0.48876 -0.47380 -0.45543 -0.44811 -0.44177 Alpha occ. eigenvalues -- -0.43092 -0.42552 -0.38631 -0.38310 Alpha virt. eigenvalues -- -0.01266 0.01244 0.02239 0.06029 0.06484 Alpha virt. eigenvalues -- 0.07430 0.09762 0.10628 0.11707 0.11774 Alpha virt. eigenvalues -- 0.12085 0.12449 0.12732 0.13028 0.13856 Alpha virt. eigenvalues -- 0.14477 0.14763 0.15133 0.15414 0.15673 Alpha virt. eigenvalues -- 0.15944 0.16295 0.16622 0.17742 0.18996 Alpha virt. eigenvalues -- 0.19386 0.22545 0.22951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.040600 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.040620 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151959 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151968 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876426 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876427 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853966 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853982 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165130 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.901990 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895340 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165132 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.895354 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901987 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.686325 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.186662 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.186670 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.686346 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 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 O 6.259874 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.849327 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849339 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.262283 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262293 Mulliken atomic charges: 1 1 C -0.040600 2 C -0.040620 3 C -0.151959 4 C -0.151968 5 H 0.123574 6 H 0.123573 7 H 0.146034 8 H 0.146018 9 C -0.165130 10 H 0.098010 11 H 0.104660 12 C -0.165132 13 H 0.104646 14 H 0.098013 15 C 0.313675 16 C -0.186662 17 C -0.186670 18 C 0.313654 19 O -0.259874 20 H 0.150673 21 H 0.150661 22 O -0.262283 23 O -0.262293 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082975 2 C 0.082953 3 C -0.005925 4 C -0.005949 9 C 0.037540 12 C 0.037527 15 C 0.313675 16 C -0.035989 17 C -0.036009 18 C 0.313654 19 O -0.259874 22 O -0.262283 23 O -0.262293 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.172978 2 C 0.172948 3 C -0.173511 4 C -0.173497 5 H 0.042692 6 H 0.042686 7 H 0.137562 8 H 0.137534 9 C -0.090568 10 H 0.050167 11 H 0.049441 12 C -0.090562 13 H 0.049418 14 H 0.050169 15 C 1.159310 16 C -0.267636 17 C -0.267587 18 C 1.159234 19 O -0.897359 20 H 0.092392 21 H 0.092372 22 O -0.724080 23 O -0.724065 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.215670 2 C 0.215634 3 C -0.035949 4 C -0.035963 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.009040 10 H 0.000000 11 H 0.000000 12 C 0.009025 13 H 0.000000 14 H 0.000000 15 C 1.159310 16 C -0.175244 17 C -0.175215 18 C 1.159234 19 O -0.897359 20 H 0.000000 21 H 0.000000 22 O -0.724080 23 O -0.724065 Sum of APT charges= 0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5277 Y= -0.0006 Z= -1.7737 Tot= 5.8053 N-N= 4.703924490793D+02 E-N=-8.430046392975D+02 KE=-4.714558963361D+01 Exact polarizability: 104.753 0.004 111.766 -1.548 -0.008 61.322 Approx polarizability: 74.257 0.005 97.105 -2.068 -0.009 43.851 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 -0.049861217 -0.007602877 -0.019159101 2 6 -0.049859009 0.007579941 -0.019126719 3 6 -0.006992350 0.005784894 -0.008619695 4 6 -0.006962185 -0.005757739 -0.008572794 5 1 -0.000000399 -0.000000016 0.000000652 6 1 0.000000373 0.000000146 -0.000000703 7 1 0.000000099 0.000000153 -0.000000035 8 1 -0.000000224 0.000000069 0.000000008 9 6 0.000001895 -0.000000951 -0.000007688 10 1 0.000000315 -0.000002778 0.000000911 11 1 0.000001847 -0.000003197 0.000000085 12 6 -0.000001808 -0.000000239 0.000007798 13 1 -0.000001858 -0.000003124 -0.000000043 14 1 -0.000000402 -0.000002708 -0.000000937 15 6 -0.000000767 0.000001148 -0.000000268 16 6 0.056852767 -0.013350731 0.027743227 17 6 0.056821714 0.013374216 0.027735506 18 6 0.000000784 0.000001398 0.000000313 19 8 0.000000082 -0.000000028 -0.000000050 20 1 -0.000004770 -0.000008928 0.000002515 21 1 0.000004920 -0.000008631 -0.000002884 22 8 0.000000070 0.000000163 -0.000000007 23 8 0.000000123 -0.000000183 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.056852767 RMS 0.014490876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030005031 RMS 0.004531920 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 --- -0.01414 -0.00455 0.00024 0.00313 0.00535 Eigenvalues --- 0.00777 0.00936 0.00952 0.01130 0.01439 Eigenvalues --- 0.01442 0.01628 0.01754 0.01906 0.02016 Eigenvalues --- 0.02092 0.02310 0.02395 0.02592 0.02836 Eigenvalues --- 0.03171 0.03339 0.03562 0.03822 0.03881 Eigenvalues --- 0.04891 0.05221 0.05467 0.05902 0.06261 Eigenvalues --- 0.06610 0.07674 0.08271 0.10072 0.10516 Eigenvalues --- 0.10725 0.11377 0.11809 0.15330 0.18716 Eigenvalues --- 0.23108 0.24910 0.24921 0.26616 0.27178 Eigenvalues --- 0.27848 0.28332 0.28747 0.30414 0.31435 Eigenvalues --- 0.32966 0.34870 0.34957 0.35890 0.36795 Eigenvalues --- 0.38488 0.38710 0.40577 0.49054 0.56012 Eigenvalues --- 0.67989 1.17715 1.18604 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R5 R14 1 0.43599 0.43595 0.24917 0.24915 0.23427 R15 D100 D103 D114 D77 1 0.23422 -0.13095 0.13092 0.11217 -0.11215 RFO step: Lambda0=4.785218978D-02 Lambda=-2.03671820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02201769 RMS(Int)= 0.00081285 Iteration 2 RMS(Cart)= 0.00079660 RMS(Int)= 0.00049464 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00049464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77040 -0.00231 0.00000 -0.02058 -0.01985 2.75055 R2 2.09014 0.00580 0.00000 -0.00362 -0.00340 2.08674 R3 2.85734 0.00228 0.00000 -0.01741 -0.01742 2.83993 R4 3.59047 -0.03000 0.00000 0.18630 0.18545 3.77593 R5 4.53387 -0.01581 0.00000 0.09706 0.09711 4.63098 R6 2.77036 -0.00229 0.00000 -0.01067 -0.01074 2.75962 R7 2.09015 0.00580 0.00000 0.00478 0.00500 2.09515 R8 2.85738 0.00228 0.00000 -0.00640 -0.00703 2.85035 R9 3.59048 -0.03001 0.00000 0.01258 0.01256 3.60304 R10 4.53397 -0.01581 0.00000 -0.01295 -0.01292 4.52105 R11 2.55566 -0.00538 0.00000 0.00138 0.00213 2.55779 R12 2.07054 0.00000 0.00000 0.00181 0.00181 2.07235 R13 2.07055 0.00000 0.00000 0.00204 0.00204 2.07259 R14 4.49873 -0.01242 0.00000 0.11929 0.11916 4.61789 R15 4.49869 -0.01242 0.00000 0.00392 0.00358 4.50227 R16 2.12097 0.00000 0.00000 0.00227 0.00227 2.12324 R17 2.11987 -0.00291 0.00000 -0.00020 -0.00022 2.11966 R18 2.88332 0.00355 0.00000 0.00043 0.00023 2.88355 R19 4.57606 -0.00506 0.00000 -0.00376 -0.00328 4.57278 R20 2.11986 -0.00291 0.00000 -0.00069 -0.00071 2.11915 R21 2.12097 0.00000 0.00000 0.00126 0.00126 2.12223 R22 4.57613 -0.00506 0.00000 -0.03324 -0.03288 4.54324 R23 2.82177 0.00243 0.00000 0.00287 0.00285 2.82462 R24 2.65476 -0.00096 0.00000 -0.00105 -0.00112 2.65364 R25 2.30677 0.00000 0.00000 0.00050 0.00050 2.30727 R26 2.81981 0.00301 0.00000 -0.01749 -0.01804 2.80177 R27 2.08275 0.00770 0.00000 0.00407 0.00398 2.08673 R28 2.82182 0.00243 0.00000 -0.01012 -0.00988 2.81193 R29 2.08276 0.00770 0.00000 -0.00492 -0.00487 2.07790 R30 2.65476 -0.00096 0.00000 0.00322 0.00331 2.65806 R31 2.30678 0.00000 0.00000 0.00081 0.00081 2.30758 A1 2.03160 -0.00215 0.00000 0.02577 0.02251 2.05411 A2 1.93667 0.00201 0.00000 0.04272 0.04057 1.97724 A3 1.91108 -0.00838 0.00000 -0.06650 -0.06558 1.84550 A4 1.73081 -0.00857 0.00000 -0.05794 -0.05740 1.67341 A5 2.00249 -0.00137 0.00000 0.02562 0.02354 2.02603 A6 1.48274 0.00281 0.00000 -0.02596 -0.02498 1.45776 A7 1.78388 0.00382 0.00000 -0.02472 -0.02439 1.75949 A8 2.24215 0.00679 0.00000 -0.03213 -0.03213 2.21001 A9 2.03162 -0.00215 0.00000 0.00207 0.00210 2.03372 A10 1.93663 0.00201 0.00000 0.02518 0.02428 1.96091 A11 1.91118 -0.00839 0.00000 -0.03666 -0.03660 1.87458 A12 1.73060 -0.00857 0.00000 -0.03688 -0.03653 1.69407 A13 2.00243 -0.00136 0.00000 0.00131 0.00135 2.00378 A14 1.48300 0.00280 0.00000 -0.01343 -0.01351 1.46949 A15 1.78393 0.00383 0.00000 0.00741 0.00786 1.79179 A16 2.24223 0.00679 0.00000 0.01062 0.01096 2.25319 A17 2.01240 0.00146 0.00000 0.01255 0.01175 2.02416 A18 2.09196 -0.00074 0.00000 -0.00148 -0.00109 2.09087 A19 2.17854 -0.00066 0.00000 -0.01125 -0.01086 2.16768 A20 2.01254 0.00144 0.00000 0.00918 0.00912 2.02166 A21 2.09188 -0.00074 0.00000 0.00122 0.00119 2.09308 A22 2.17849 -0.00065 0.00000 -0.01073 -0.01075 2.16774 A23 1.89781 0.00039 0.00000 -0.00342 -0.00325 1.89455 A24 1.92278 0.00049 0.00000 -0.00007 -0.00016 1.92262 A25 1.93591 -0.00098 0.00000 0.00949 0.00945 1.94536 A26 1.86496 -0.00066 0.00000 -0.00345 -0.00326 1.86169 A27 1.91598 -0.00027 0.00000 -0.00275 -0.00290 1.91308 A28 1.92487 0.00103 0.00000 -0.00038 -0.00048 1.92439 A29 1.83870 -0.00597 0.00000 0.01466 0.01438 1.85308 A30 1.93602 -0.00099 0.00000 0.00943 0.00902 1.94504 A31 1.92278 0.00049 0.00000 -0.00249 -0.00249 1.92029 A32 1.89781 0.00039 0.00000 -0.00091 -0.00082 1.89698 A33 1.92481 0.00104 0.00000 0.00178 0.00210 1.92690 A34 1.91591 -0.00027 0.00000 -0.00404 -0.00409 1.91183 A35 1.86498 -0.00066 0.00000 -0.00438 -0.00436 1.86062 A36 1.83887 -0.00598 0.00000 0.00120 0.00100 1.83986 A37 1.51287 0.00061 0.00000 0.01824 0.01841 1.53128 A38 1.60552 -0.00022 0.00000 -0.01200 -0.01212 1.59339 A39 1.59934 0.00038 0.00000 -0.01218 -0.01225 1.58709 A40 1.92166 0.00142 0.00000 0.00021 0.00003 1.92169 A41 2.34265 -0.00108 0.00000 -0.00145 -0.00135 2.34130 A42 2.01888 -0.00034 0.00000 0.00124 0.00131 2.02019 A43 1.87157 -0.00055 0.00000 -0.02329 -0.02346 1.84811 A44 1.86812 0.00211 0.00000 0.01439 0.01411 1.88223 A45 1.68127 -0.00087 0.00000 -0.01954 -0.01966 1.66161 A46 2.34053 0.00425 0.00000 0.01580 0.01562 2.35614 A47 1.50071 0.00085 0.00000 -0.02132 -0.02111 1.47960 A48 1.84006 -0.00120 0.00000 -0.00248 -0.00204 1.83802 A49 2.01534 -0.00358 0.00000 0.00918 0.00891 2.02426 A50 2.06085 -0.00002 0.00000 0.01514 0.01479 2.07565 A51 1.86827 0.00211 0.00000 -0.01392 -0.01422 1.85405 A52 1.87169 -0.00054 0.00000 -0.03243 -0.03233 1.83936 A53 2.34065 0.00424 0.00000 -0.02553 -0.02563 2.31502 A54 1.68160 -0.00086 0.00000 -0.01947 -0.02004 1.66156 A55 1.50037 0.00086 0.00000 -0.03632 -0.03514 1.46523 A56 1.84000 -0.00121 0.00000 0.00809 0.00767 1.84767 A57 2.06101 -0.00003 0.00000 0.03819 0.03673 2.09773 A58 2.01509 -0.00356 0.00000 0.02892 0.02689 2.04198 A59 1.51293 0.00061 0.00000 0.02386 0.02402 1.53695 A60 1.60633 -0.00022 0.00000 -0.01388 -0.01377 1.59256 A61 1.59871 0.00038 0.00000 -0.01858 -0.01882 1.57989 A62 1.92168 0.00142 0.00000 -0.00201 -0.00175 1.91993 A63 2.34264 -0.00109 0.00000 0.00354 0.00336 2.34601 A64 2.01887 -0.00034 0.00000 -0.00153 -0.00165 2.01721 A65 1.90137 -0.00044 0.00000 -0.00383 -0.00405 1.89732 D1 -3.02837 -0.00372 0.00000 0.05284 0.05357 -2.97480 D2 0.08929 -0.00116 0.00000 0.03805 0.03873 0.12802 D3 0.92190 -0.00162 0.00000 -0.05642 -0.05766 0.86424 D4 -2.24362 0.00093 0.00000 -0.07121 -0.07250 -2.31612 D5 -1.03425 -0.00262 0.00000 -0.01271 -0.01229 -1.04654 D6 2.08341 -0.00006 0.00000 -0.02751 -0.02713 2.05629 D7 -1.47691 -0.00511 0.00000 -0.00109 -0.00118 -1.47809 D8 1.64075 -0.00255 0.00000 -0.01588 -0.01602 1.62473 D9 1.22764 0.00208 0.00000 0.06657 0.06747 1.29510 D10 -3.01716 0.00180 0.00000 0.06037 0.06156 -2.95560 D11 -0.88088 0.00278 0.00000 0.06627 0.06729 -0.81359 D12 -1.11966 0.00456 0.00000 -0.04060 -0.04117 -1.16083 D13 0.91873 0.00428 0.00000 -0.04680 -0.04708 0.87165 D14 3.05501 0.00526 0.00000 -0.04090 -0.04135 3.01366 D15 -3.01958 -0.00467 0.00000 -0.00501 -0.00483 -3.02440 D16 -0.98119 -0.00496 0.00000 -0.01120 -0.01074 -0.99193 D17 1.15509 -0.00398 0.00000 -0.00530 -0.00500 1.15009 D18 -2.93521 -0.00278 0.00000 -0.00542 -0.00532 -2.94054 D19 -0.89683 -0.00307 0.00000 -0.01161 -0.01123 -0.90806 D20 1.23945 -0.00209 0.00000 -0.00571 -0.00550 1.23395 D21 0.94834 0.00212 0.00000 0.01760 0.01745 0.96579 D22 2.91586 0.00147 0.00000 0.00539 0.00555 2.92140 D23 -1.10600 0.00146 0.00000 0.01000 0.00945 -1.09655 D24 0.86152 0.00081 0.00000 -0.00221 -0.00245 0.85906 D25 3.02811 0.00372 0.00000 0.01756 0.01783 3.04594 D26 -0.08923 0.00115 0.00000 0.02554 0.02562 -0.06361 D27 -0.92229 0.00163 0.00000 0.04810 0.04853 -0.87376 D28 2.24356 -0.00093 0.00000 0.05607 0.05632 2.29988 D29 1.03395 0.00262 0.00000 0.05009 0.04994 1.08389 D30 -2.08338 0.00006 0.00000 0.05806 0.05773 -2.02565 D31 1.47645 0.00511 0.00000 0.05058 0.05077 1.52722 D32 -1.64089 0.00255 0.00000 0.05855 0.05856 -1.58233 D33 0.88073 -0.00279 0.00000 -0.03342 -0.03381 0.84693 D34 3.01701 -0.00181 0.00000 -0.02648 -0.02672 2.99029 D35 -1.22776 -0.00209 0.00000 -0.03370 -0.03384 -1.26160 D36 -3.05524 -0.00526 0.00000 -0.00332 -0.00355 -3.05879 D37 -0.91896 -0.00428 0.00000 0.00362 0.00354 -0.91542 D38 1.11945 -0.00457 0.00000 -0.00360 -0.00358 1.11587 D39 -1.15536 0.00398 0.00000 -0.00597 -0.00622 -1.16158 D40 0.98092 0.00496 0.00000 0.00096 0.00087 0.98178 D41 3.01933 0.00467 0.00000 -0.00626 -0.00626 3.01308 D42 -1.23931 0.00209 0.00000 -0.01433 -0.01448 -1.25379 D43 0.89697 0.00307 0.00000 -0.00739 -0.00739 0.88957 D44 2.93538 0.00278 0.00000 -0.01461 -0.01451 2.92087 D45 -2.91634 -0.00147 0.00000 -0.01348 -0.01240 -2.92875 D46 -0.94887 -0.00212 0.00000 -0.02039 -0.01923 -0.96810 D47 -0.86198 -0.00081 0.00000 0.00337 0.00344 -0.85855 D48 1.10549 -0.00146 0.00000 -0.00354 -0.00339 1.10209 D49 0.00034 -0.00001 0.00000 0.00275 0.00253 0.00287 D50 -3.11597 -0.00271 0.00000 0.01817 0.01787 -3.09810 D51 3.11631 0.00270 0.00000 -0.00550 -0.00547 3.11084 D52 0.00000 0.00000 0.00000 0.00992 0.00987 0.00987 D53 0.67790 -0.00132 0.00000 0.03525 0.03521 0.71311 D54 2.73665 -0.00096 0.00000 0.02914 0.02938 2.76602 D55 -1.46488 -0.00111 0.00000 0.02358 0.02370 -1.44118 D56 0.00020 0.00000 0.00000 -0.02518 -0.02490 -0.02470 D57 -2.13490 -0.00066 0.00000 -0.02966 -0.02938 -2.16428 D58 2.09796 -0.00032 0.00000 -0.02292 -0.02284 2.07511 D59 -2.09754 0.00031 0.00000 -0.02518 -0.02498 -2.12252 D60 2.05055 -0.00035 0.00000 -0.02966 -0.02945 2.02109 D61 0.00022 0.00000 0.00000 -0.02292 -0.02292 -0.02270 D62 2.13527 0.00066 0.00000 -0.01908 -0.01897 2.11630 D63 0.00017 0.00000 0.00000 -0.02356 -0.02344 -0.02328 D64 -2.05016 0.00035 0.00000 -0.01682 -0.01691 -2.06707 D65 -0.09926 -0.00184 0.00000 -0.00309 -0.00349 -0.10276 D66 1.82107 -0.00040 0.00000 -0.00403 -0.00438 1.81668 D67 -2.44166 -0.00073 0.00000 -0.00721 -0.00727 -2.44894 D68 -0.67733 0.00132 0.00000 0.00363 0.00386 -0.67346 D69 1.46554 0.00110 0.00000 0.01505 0.01499 1.48053 D70 -2.73609 0.00096 0.00000 0.00857 0.00866 -2.72743 D71 0.09851 0.00184 0.00000 -0.00432 -0.00436 0.09415 D72 -1.82183 0.00040 0.00000 -0.00541 -0.00513 -1.82697 D73 2.44089 0.00073 0.00000 -0.00543 -0.00545 2.43544 D74 0.39635 0.00095 0.00000 -0.00231 -0.00243 0.39392 D75 0.83938 0.00315 0.00000 -0.00115 -0.00106 0.83832 D76 -1.59012 -0.00066 0.00000 -0.00730 -0.00729 -1.59741 D77 2.38497 0.00333 0.00000 -0.03321 -0.03323 2.35174 D78 1.98295 0.00086 0.00000 -0.00846 -0.00862 1.97433 D79 2.42598 0.00307 0.00000 -0.00729 -0.00725 2.41873 D80 -0.00352 -0.00074 0.00000 -0.01344 -0.01349 -0.01700 D81 -2.31161 0.00325 0.00000 -0.03935 -0.03943 -2.35104 D82 -1.15790 -0.00026 0.00000 -0.00318 -0.00332 -1.16122 D83 -0.71486 0.00194 0.00000 -0.00202 -0.00195 -0.71681 D84 3.13882 -0.00187 0.00000 -0.00816 -0.00818 3.13064 D85 0.83073 0.00212 0.00000 -0.03408 -0.03412 0.79660 D86 1.52750 0.00182 0.00000 0.02185 0.02190 1.54939 D87 0.00570 0.00123 0.00000 0.00679 0.00672 0.01241 D88 -3.13649 0.00212 0.00000 0.00260 0.00249 -3.13400 D89 0.00030 0.00001 0.00000 -0.00365 -0.00332 -0.00302 D90 0.02346 0.00066 0.00000 -0.00515 -0.00513 0.01833 D91 -1.98874 0.00025 0.00000 0.03553 0.03589 -1.95285 D92 2.01259 0.00640 0.00000 -0.04407 -0.04441 1.96818 D93 -0.02249 -0.00066 0.00000 -0.00293 -0.00273 -0.02523 D94 0.00067 0.00000 0.00000 -0.00443 -0.00455 -0.00388 D95 -2.01153 -0.00041 0.00000 0.03624 0.03647 -1.97506 D96 1.98980 0.00574 0.00000 -0.04336 -0.04383 1.94597 D97 1.98917 -0.00024 0.00000 -0.02488 -0.02475 1.96442 D98 2.01233 0.00042 0.00000 -0.02639 -0.02656 1.98577 D99 0.00013 0.00000 0.00000 0.01429 0.01446 0.01459 D100 -2.28173 0.00616 0.00000 -0.06531 -0.06584 -2.34757 D101 -2.01188 -0.00641 0.00000 -0.00188 -0.00158 -2.01346 D102 -1.98872 -0.00575 0.00000 -0.00338 -0.00339 -1.99211 D103 2.28227 -0.00616 0.00000 0.03729 0.03763 2.31990 D104 0.00041 -0.00001 0.00000 -0.04231 -0.04267 -0.04226 D105 -0.39587 -0.00095 0.00000 0.00931 0.00946 -0.38641 D106 -1.98336 -0.00086 0.00000 0.01529 0.01531 -1.96805 D107 1.15756 0.00027 0.00000 0.00634 0.00640 1.16396 D108 -0.83901 -0.00315 0.00000 0.01907 0.01921 -0.81979 D109 -2.42649 -0.00306 0.00000 0.02505 0.02506 -2.40143 D110 0.71442 -0.00194 0.00000 0.01610 0.01615 0.73057 D111 1.59079 0.00065 0.00000 -0.01699 -0.01707 1.57371 D112 0.00330 0.00074 0.00000 -0.01100 -0.01123 -0.00793 D113 -3.13897 0.00186 0.00000 -0.01995 -0.02014 3.12407 D114 -2.38435 -0.00334 0.00000 0.06581 0.06620 -2.31815 D115 2.31135 -0.00325 0.00000 0.07179 0.07205 2.38340 D116 -0.83092 -0.00213 0.00000 0.06284 0.06314 -0.76779 D117 -1.52778 -0.00182 0.00000 -0.01753 -0.01762 -1.54540 D118 -0.00561 -0.00122 0.00000 0.00278 0.00291 -0.00270 D119 3.13652 -0.00212 0.00000 0.00990 0.00997 -3.13670 Item Value Threshold Converged? Maximum Force 0.030005 0.000450 NO RMS Force 0.004532 0.000300 NO Maximum Displacement 0.132918 0.001800 NO RMS Displacement 0.021982 0.001200 NO Predicted change in Energy= 9.101970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317453 1.326575 0.039468 2 6 0 1.269849 -1.300178 0.008071 3 6 0 2.448652 -0.673348 -0.583590 4 6 0 2.471041 0.679909 -0.568498 5 1 0 1.223992 2.421057 -0.073447 6 1 0 1.197179 -2.402759 -0.082814 7 1 0 3.231228 -1.297812 -1.031072 8 1 0 3.269680 1.288256 -1.010070 9 6 0 0.967603 0.769451 1.390652 10 1 0 1.724062 1.137076 2.135653 11 1 0 -0.029084 1.161350 1.724097 12 6 0 0.958762 -0.756395 1.380155 13 1 0 -0.033314 -1.144030 1.730986 14 1 0 1.727498 -1.141445 2.102646 15 6 0 -1.442462 -1.149468 -0.216924 16 6 0 -0.242736 -0.748196 -1.013062 17 6 0 -0.262521 0.734201 -1.030726 18 6 0 -1.452718 1.134637 -0.232442 19 8 0 -2.125544 -0.008778 0.234883 20 1 0 -0.087855 -1.291616 -1.961782 21 1 0 -0.085056 1.278434 -1.969545 22 8 0 -1.925664 -2.221692 0.111077 23 8 0 -1.941600 2.204662 0.094937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.627372 0.000000 3 C 2.380653 1.460327 0.000000 4 C 1.455529 2.386638 1.353527 0.000000 5 H 1.104253 3.722410 3.366806 2.198136 0.000000 6 H 3.733276 1.108704 2.192674 3.370675 4.823899 7 H 3.419941 2.219646 1.096640 2.168695 4.333131 8 H 2.216797 3.425774 2.168839 1.096766 2.518996 9 C 1.502824 2.507239 2.858812 2.471156 2.221964 10 H 2.143650 3.266975 3.346185 2.842431 2.603614 11 H 2.162969 3.269724 3.851067 3.426135 2.527494 12 C 2.502972 1.508341 2.466367 2.854332 3.504213 13 H 3.284767 2.165884 3.426217 3.858260 4.188871 14 H 3.242833 2.149857 2.820469 3.317409 4.204798 15 C 3.716673 2.725796 3.937246 4.334250 4.458611 16 C 2.801193 1.906648 2.726466 3.098661 3.616397 17 C 1.998134 2.750627 3.087326 2.772897 2.443683 18 C 2.790094 3.660402 4.314256 3.964290 2.974043 19 O 3.698051 3.639759 4.694126 4.716810 4.149524 20 H 3.582571 2.392437 2.952208 3.517968 4.367000 21 H 2.450608 3.520791 3.485685 2.975700 2.571843 22 O 4.807613 3.327327 4.691969 5.311509 5.613333 23 O 3.375728 4.754456 5.293171 4.715551 3.177444 6 7 8 9 10 6 H 0.000000 7 H 2.501490 0.000000 8 H 4.333434 2.586439 0.000000 9 C 3.505241 3.906701 3.366331 0.000000 10 H 4.210657 4.269470 3.508185 1.123568 0.000000 11 H 4.179895 4.926263 4.286446 1.121675 1.800969 12 C 2.215318 3.357268 3.903091 1.525907 2.177543 13 H 2.527525 4.279000 4.933474 2.186108 2.907846 14 H 2.578446 3.479345 4.239195 2.176212 2.278763 15 C 2.925138 4.746390 5.364313 3.474905 4.559581 16 C 2.382498 3.517218 4.060075 3.089662 4.163767 17 C 3.587447 4.041702 3.575450 2.716158 3.759624 18 C 4.422388 5.337974 4.788460 2.936963 3.962299 19 O 4.107623 5.653251 5.686883 3.392491 4.443577 20 H 2.533076 3.447110 4.339877 4.074408 5.096133 21 H 4.330711 4.302965 3.489261 3.557819 4.488379 22 O 3.134092 5.362051 6.369326 4.353762 5.357307 23 O 5.577801 6.347706 5.405394 3.493161 4.329127 11 12 13 14 15 11 H 0.000000 12 C 2.184463 0.000000 13 H 2.305394 1.121408 0.000000 14 H 2.920915 1.123038 1.799610 0.000000 15 C 3.332429 2.910506 2.404181 3.927992 0.000000 16 C 3.344257 2.677901 2.780350 3.707305 1.494723 17 C 2.797499 3.086382 3.347736 4.158875 2.367011 18 C 2.419813 3.462904 3.325971 4.554884 2.284180 19 O 2.825262 3.373947 2.811503 4.429154 1.404245 20 H 4.427890 3.542657 3.696119 4.453946 2.213526 21 H 3.695921 4.055931 4.423227 5.071874 3.287695 22 O 4.200455 3.475280 2.714121 4.298707 1.220957 23 O 2.720364 4.339556 4.187117 5.356269 3.405376 16 17 18 19 20 16 C 0.000000 17 C 1.482634 0.000000 18 C 2.370334 1.488011 0.000000 19 O 2.376778 2.371632 1.406586 0.000000 20 H 1.104248 2.236361 3.277220 3.259323 0.000000 21 H 2.246542 1.099575 2.215559 3.268028 2.570063 22 O 2.503424 3.578696 3.406850 2.225369 2.922214 23 O 3.582342 2.499736 1.221121 2.225475 4.459869 21 22 23 21 H 0.000000 22 O 4.468525 0.000000 23 O 2.926900 4.426413 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 1.328133 1.312770 0.036042 2 6 0 1.250938 -1.313335 0.009659 3 6 0 2.436947 -0.700967 -0.582748 4 6 0 2.474580 0.651978 -0.570240 5 1 0 1.247054 2.408017 -0.079006 6 1 0 1.165880 -2.415199 -0.079140 7 1 0 3.212597 -1.335069 -1.028730 8 1 0 3.280186 1.250437 -1.012668 9 6 0 0.971535 0.762219 1.388156 10 1 0 1.731819 1.122726 2.132743 11 1 0 -0.020793 1.165966 1.720466 12 6 0 0.945501 -0.763447 1.380580 13 1 0 -0.051007 -1.139202 1.731771 14 1 0 1.709587 -1.155748 2.104103 15 6 0 -1.459419 -1.132500 -0.216668 16 6 0 -0.254958 -0.746303 -1.013111 17 6 0 -0.258027 0.736185 -1.033623 18 6 0 -1.443927 1.151541 -0.236567 19 8 0 -2.129766 0.016681 0.232690 20 1 0 -0.105866 -1.293255 -1.960729 21 1 0 -0.074099 1.276580 -1.973415 22 8 0 -1.954795 -2.198579 0.113201 23 8 0 -1.920837 2.227635 0.088574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705976 0.8602711 0.6544665 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 470.2494158760 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) = -0.756092923615E-01 A.U. after 13 cycles Convg = 0.7636D-08 -V/T = 0.9984 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=2.26D-01 Max=3.41D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=2.02D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.32D-03 Max=5.72D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.42D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.45D-04 Max=1.70D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.09D-05 Max=3.26D-04 LinEq1: Iter= 6 NonCon= 72 RMS=6.58D-06 Max=4.44D-05 LinEq1: Iter= 7 NonCon= 64 RMS=1.22D-06 Max=8.87D-06 LinEq1: Iter= 8 NonCon= 24 RMS=2.21D-07 Max=2.19D-06 LinEq1: Iter= 9 NonCon= 3 RMS=4.40D-08 Max=4.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.04D-09 Max=5.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.03 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 -0.044375738 -0.007625324 -0.021255611 2 6 -0.047297967 0.006949266 -0.022074307 3 6 -0.004181443 0.003315364 -0.005927864 4 6 -0.004822515 -0.003358866 -0.005947251 5 1 0.000083086 -0.000648893 0.000580863 6 1 0.000274357 0.001535339 0.000599592 7 1 -0.000271714 0.000005004 -0.000317244 8 1 -0.000181972 0.000026744 -0.000139146 9 6 0.001000984 -0.000439984 0.000777429 10 1 -0.000007099 -0.000083326 0.000030251 11 1 -0.000471238 0.000097987 0.000147589 12 6 0.001355531 0.000371252 0.000466644 13 1 -0.000518677 0.000252252 0.000304097 14 1 0.000161699 -0.000029016 -0.000210505 15 6 -0.000559503 -0.000531645 -0.000657447 16 6 0.051733499 -0.014038341 0.026306486 17 6 0.049336447 0.013582972 0.026363702 18 6 -0.000477387 0.000398807 -0.000794626 19 8 0.000259380 -0.000040398 0.000045374 20 1 -0.000726260 0.001272909 0.001264516 21 1 -0.000270715 -0.001064558 0.000555990 22 8 0.000016966 -0.000025047 -0.000087520 23 8 -0.000059723 0.000077501 -0.000031014 ------------------------------------------------------------------- Cartesian Forces: Max 0.051733499 RMS 0.013340776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026884450 RMS 0.003951370 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 --- -0.01707 -0.00400 0.00033 0.00308 0.00544 Eigenvalues --- 0.00767 0.00951 0.00959 0.01117 0.01305 Eigenvalues --- 0.01436 0.01561 0.01678 0.01875 0.01955 Eigenvalues --- 0.02026 0.02232 0.02338 0.02510 0.02814 Eigenvalues --- 0.03149 0.03248 0.03482 0.03752 0.03829 Eigenvalues --- 0.04907 0.05237 0.05359 0.05895 0.06344 Eigenvalues --- 0.06735 0.07585 0.08286 0.10050 0.10621 Eigenvalues --- 0.10838 0.11434 0.11852 0.15243 0.18895 Eigenvalues --- 0.23511 0.24981 0.25278 0.26894 0.27535 Eigenvalues --- 0.27961 0.28635 0.28916 0.30823 0.31496 Eigenvalues --- 0.33304 0.34881 0.34925 0.36152 0.36716 Eigenvalues --- 0.38318 0.38937 0.41624 0.49338 0.56064 Eigenvalues --- 0.67926 1.17518 1.18407 Eigenvectors required to have negative eigenvalues: R9 R4 R10 R15 R5 1 0.45213 0.40886 0.25141 0.24475 0.22663 R14 D103 D100 D77 D81 1 0.22035 0.13592 -0.13354 -0.11994 -0.11567 RFO step: Lambda0=4.118381991D-02 Lambda=-1.64163068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.02297715 RMS(Int)= 0.00085931 Iteration 2 RMS(Cart)= 0.00085208 RMS(Int)= 0.00050698 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00050698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75055 -0.00146 0.00000 -0.01080 -0.01089 2.73966 R2 2.08674 0.00444 0.00000 0.00421 0.00439 2.09113 R3 2.83993 0.00218 0.00000 -0.00368 -0.00430 2.83562 R4 3.77593 -0.02604 0.00000 -0.00683 -0.00690 3.76902 R5 4.63098 -0.01449 0.00000 -0.03333 -0.03327 4.59771 R6 2.75962 -0.00125 0.00000 -0.02162 -0.02084 2.73878 R7 2.09515 0.00418 0.00000 -0.00560 -0.00543 2.08971 R8 2.85035 0.00220 0.00000 -0.01587 -0.01585 2.83450 R9 3.60304 -0.02688 0.00000 0.18748 0.18652 3.78957 R10 4.52105 -0.01482 0.00000 0.09079 0.09090 4.61195 R11 2.55779 -0.00358 0.00000 0.00397 0.00475 2.56254 R12 2.07235 -0.00007 0.00000 0.00169 0.00169 2.07404 R13 2.07259 -0.00006 0.00000 0.00144 0.00144 2.07402 R14 4.61789 -0.01131 0.00000 -0.00883 -0.00911 4.60879 R15 4.50227 -0.01186 0.00000 0.11986 0.11980 4.62207 R16 2.12324 -0.00001 0.00000 0.00103 0.00103 2.12426 R17 2.11966 -0.00195 0.00000 -0.00005 -0.00005 2.11961 R18 2.88355 0.00253 0.00000 -0.00065 -0.00088 2.88267 R19 4.57278 -0.00417 0.00000 -0.02981 -0.02947 4.54331 R20 2.11915 -0.00197 0.00000 0.00056 0.00054 2.11969 R21 2.12223 -0.00001 0.00000 0.00216 0.00216 2.12439 R22 4.54324 -0.00431 0.00000 0.00150 0.00194 4.54518 R23 2.82462 0.00198 0.00000 -0.01087 -0.01060 2.81402 R24 2.65364 -0.00069 0.00000 0.00369 0.00377 2.65741 R25 2.30727 -0.00001 0.00000 0.00064 0.00064 2.30791 R26 2.80177 0.00274 0.00000 -0.01876 -0.01929 2.78248 R27 2.08673 0.00557 0.00000 -0.00744 -0.00741 2.07932 R28 2.81193 0.00193 0.00000 0.00378 0.00374 2.81567 R29 2.07790 0.00579 0.00000 0.00297 0.00285 2.08074 R30 2.65806 -0.00062 0.00000 -0.00099 -0.00109 2.65697 R31 2.30758 0.00008 0.00000 0.00028 0.00028 2.30787 A1 2.05411 -0.00179 0.00000 0.00112 0.00138 2.05549 A2 1.97724 0.00140 0.00000 0.02159 0.02069 1.99793 A3 1.84550 -0.00645 0.00000 -0.03424 -0.03423 1.81127 A4 1.67341 -0.00674 0.00000 -0.03586 -0.03552 1.63789 A5 2.02603 -0.00123 0.00000 -0.00415 -0.00403 2.02200 A6 1.45776 0.00275 0.00000 -0.00914 -0.00922 1.44854 A7 1.75949 0.00326 0.00000 0.01046 0.01090 1.77038 A8 2.21001 0.00573 0.00000 0.01535 0.01570 2.22572 A9 2.03372 -0.00192 0.00000 0.02720 0.02404 2.05776 A10 1.96091 0.00127 0.00000 0.04104 0.03872 1.99963 A11 1.87458 -0.00641 0.00000 -0.06827 -0.06732 1.80726 A12 1.69407 -0.00664 0.00000 -0.06046 -0.05989 1.63418 A13 2.00378 -0.00145 0.00000 0.02301 0.02078 2.02455 A14 1.46949 0.00275 0.00000 -0.02265 -0.02158 1.44791 A15 1.79179 0.00347 0.00000 -0.02514 -0.02480 1.76699 A16 2.25319 0.00595 0.00000 -0.03220 -0.03230 2.22090 A17 2.02416 0.00083 0.00000 0.00772 0.00776 2.03191 A18 2.09087 -0.00050 0.00000 0.00203 0.00191 2.09278 A19 2.16768 -0.00028 0.00000 -0.01034 -0.01043 2.15725 A20 2.02166 0.00091 0.00000 0.01139 0.01064 2.03229 A21 2.09308 -0.00055 0.00000 -0.00098 -0.00063 2.09245 A22 2.16774 -0.00029 0.00000 -0.01084 -0.01050 2.15725 A23 1.89455 0.00041 0.00000 -0.00130 -0.00125 1.89330 A24 1.92262 0.00024 0.00000 -0.00262 -0.00260 1.92002 A25 1.94536 -0.00091 0.00000 0.00850 0.00811 1.95347 A26 1.86169 -0.00053 0.00000 -0.00395 -0.00393 1.85777 A27 1.91308 -0.00015 0.00000 -0.00353 -0.00355 1.90953 A28 1.92439 0.00095 0.00000 0.00225 0.00255 1.92694 A29 1.85308 -0.00519 0.00000 -0.00183 -0.00204 1.85104 A30 1.94504 -0.00082 0.00000 0.00885 0.00888 1.95392 A31 1.92029 0.00028 0.00000 0.00068 0.00055 1.92084 A32 1.89698 0.00039 0.00000 -0.00448 -0.00431 1.89267 A33 1.92690 0.00084 0.00000 -0.00106 -0.00117 1.92573 A34 1.91183 -0.00017 0.00000 -0.00201 -0.00219 1.90964 A35 1.86062 -0.00052 0.00000 -0.00258 -0.00239 1.85823 A36 1.83986 -0.00520 0.00000 0.01260 0.01232 1.85218 A37 1.53128 0.00037 0.00000 0.02447 0.02460 1.55588 A38 1.59339 -0.00029 0.00000 -0.01402 -0.01388 1.57951 A39 1.58709 0.00056 0.00000 -0.01811 -0.01835 1.56874 A40 1.92169 0.00106 0.00000 -0.00297 -0.00267 1.91901 A41 2.34130 -0.00091 0.00000 0.00415 0.00397 2.34526 A42 2.02019 -0.00015 0.00000 -0.00121 -0.00135 2.01884 A43 1.84811 -0.00018 0.00000 -0.03284 -0.03269 1.81542 A44 1.88223 0.00179 0.00000 -0.01483 -0.01513 1.86710 A45 1.66161 -0.00057 0.00000 -0.02191 -0.02246 1.63915 A46 2.35614 0.00358 0.00000 -0.02709 -0.02720 2.32894 A47 1.47960 0.00115 0.00000 -0.03589 -0.03466 1.44494 A48 1.83802 -0.00099 0.00000 0.00939 0.00888 1.84690 A49 2.02426 -0.00305 0.00000 0.02954 0.02731 2.05157 A50 2.07565 -0.00044 0.00000 0.03790 0.03625 2.11190 A51 1.85405 0.00170 0.00000 0.01653 0.01626 1.87031 A52 1.83936 -0.00016 0.00000 -0.02042 -0.02060 1.81877 A53 2.31502 0.00348 0.00000 0.01884 0.01865 2.33367 A54 1.66156 -0.00062 0.00000 -0.01941 -0.01949 1.64207 A55 1.46523 0.00107 0.00000 -0.02028 -0.02009 1.44514 A56 1.84767 -0.00091 0.00000 -0.00259 -0.00212 1.84555 A57 2.09773 -0.00016 0.00000 0.01190 0.01156 2.10930 A58 2.04198 -0.00285 0.00000 0.00744 0.00719 2.04918 A59 1.53695 0.00043 0.00000 0.01668 0.01682 1.55378 A60 1.59256 -0.00028 0.00000 -0.01114 -0.01125 1.58131 A61 1.57989 0.00051 0.00000 -0.01009 -0.01015 1.56975 A62 1.91993 0.00102 0.00000 -0.00048 -0.00068 1.91925 A63 2.34601 -0.00083 0.00000 -0.00124 -0.00114 2.34486 A64 2.01721 -0.00018 0.00000 0.00170 0.00179 2.01900 A65 1.89732 -0.00019 0.00000 -0.00307 -0.00330 1.89402 D1 -2.97480 -0.00351 0.00000 -0.02451 -0.02472 -2.99952 D2 0.12802 -0.00155 0.00000 -0.03655 -0.03660 0.09142 D3 0.86424 -0.00093 0.00000 -0.04755 -0.04786 0.81638 D4 -2.31612 0.00103 0.00000 -0.05959 -0.05975 -2.37587 D5 -1.04654 -0.00182 0.00000 -0.05057 -0.05045 -1.09699 D6 2.05629 0.00015 0.00000 -0.06261 -0.06233 1.99395 D7 -1.47809 -0.00401 0.00000 -0.05337 -0.05357 -1.53166 D8 1.62473 -0.00205 0.00000 -0.06541 -0.06546 1.55928 D9 1.29510 0.00126 0.00000 0.03158 0.03165 1.32675 D10 -2.95560 0.00099 0.00000 0.02462 0.02478 -2.93083 D11 -0.81359 0.00174 0.00000 0.03151 0.03182 -0.78177 D12 -1.16083 0.00405 0.00000 0.00694 0.00695 -1.15388 D13 0.87165 0.00378 0.00000 -0.00002 0.00007 0.87172 D14 3.01366 0.00454 0.00000 0.00687 0.00711 3.02078 D15 -3.02440 -0.00388 0.00000 0.00605 0.00601 -3.01840 D16 -0.99193 -0.00415 0.00000 -0.00091 -0.00086 -0.99279 D17 1.15009 -0.00339 0.00000 0.00598 0.00618 1.15626 D18 -2.94054 -0.00253 0.00000 0.01330 0.01322 -2.92732 D19 -0.90806 -0.00280 0.00000 0.00634 0.00635 -0.90171 D20 1.23395 -0.00204 0.00000 0.01323 0.01339 1.24734 D21 0.96579 0.00172 0.00000 0.01805 0.01685 0.98264 D22 2.92140 0.00134 0.00000 0.01332 0.01222 2.93362 D23 -1.09655 0.00118 0.00000 0.00244 0.00228 -1.09427 D24 0.85906 0.00079 0.00000 -0.00230 -0.00235 0.85671 D25 3.04594 0.00378 0.00000 -0.05445 -0.05531 2.99063 D26 -0.06361 0.00183 0.00000 -0.03477 -0.03553 -0.09914 D27 -0.87376 0.00084 0.00000 0.05752 0.05871 -0.81505 D28 2.29988 -0.00110 0.00000 0.07721 0.07848 2.37837 D29 1.08389 0.00196 0.00000 0.00925 0.00885 1.09274 D30 -2.02565 0.00001 0.00000 0.02894 0.02863 -1.99702 D31 1.52722 0.00416 0.00000 -0.00188 -0.00181 1.52540 D32 -1.58233 0.00221 0.00000 0.01781 0.01796 -1.56437 D33 0.84693 -0.00157 0.00000 -0.06851 -0.06948 0.77745 D34 2.99029 -0.00086 0.00000 -0.06331 -0.06444 2.92585 D35 -1.26160 -0.00110 0.00000 -0.06861 -0.06947 -1.33107 D36 -3.05879 -0.00470 0.00000 0.04319 0.04359 -3.01520 D37 -0.91542 -0.00400 0.00000 0.04839 0.04863 -0.86679 D38 1.11587 -0.00424 0.00000 0.04309 0.04360 1.15947 D39 -1.16158 0.00342 0.00000 0.00717 0.00693 -1.15466 D40 0.98178 0.00413 0.00000 0.01237 0.01196 0.99375 D41 3.01308 0.00389 0.00000 0.00707 0.00693 3.02001 D42 -1.25379 0.00190 0.00000 0.01051 0.01025 -1.24355 D43 0.88957 0.00261 0.00000 0.01572 0.01528 0.90486 D44 2.92087 0.00237 0.00000 0.01041 0.01025 2.93112 D45 -2.92875 -0.00122 0.00000 -0.00581 -0.00608 -2.93483 D46 -0.96810 -0.00164 0.00000 -0.01691 -0.01694 -0.98504 D47 -0.85855 -0.00085 0.00000 -0.00057 -0.00029 -0.85884 D48 1.10209 -0.00127 0.00000 -0.01167 -0.01115 1.09095 D49 0.00287 0.00005 0.00000 -0.00332 -0.00309 -0.00022 D50 -3.09810 -0.00200 0.00000 0.00902 0.00901 -3.08909 D51 3.11084 0.00209 0.00000 -0.02370 -0.02341 3.08743 D52 0.00987 0.00004 0.00000 -0.01136 -0.01130 -0.00143 D53 0.71311 -0.00129 0.00000 -0.00730 -0.00753 0.70558 D54 2.76602 -0.00099 0.00000 -0.01249 -0.01261 2.75342 D55 -1.44118 -0.00096 0.00000 -0.01781 -0.01778 -1.45895 D56 -0.02470 -0.00011 0.00000 0.02814 0.02779 0.00309 D57 -2.16428 -0.00049 0.00000 0.02188 0.02173 -2.14255 D58 2.07511 -0.00026 0.00000 0.02686 0.02663 2.10174 D59 -2.12252 0.00006 0.00000 0.02665 0.02653 -2.09599 D60 2.02109 -0.00032 0.00000 0.02040 0.02046 2.04156 D61 -0.02270 -0.00008 0.00000 0.02538 0.02537 0.00266 D62 2.11630 0.00024 0.00000 0.03224 0.03193 2.14823 D63 -0.02328 -0.00014 0.00000 0.02599 0.02587 0.00259 D64 -2.06707 0.00009 0.00000 0.03097 0.03077 -2.03630 D65 -0.10276 -0.00145 0.00000 0.00461 0.00467 -0.09809 D66 1.81668 -0.00042 0.00000 0.00462 0.00437 1.82105 D67 -2.44894 -0.00059 0.00000 0.00581 0.00582 -2.44312 D68 -0.67346 0.00143 0.00000 -0.03436 -0.03436 -0.70782 D69 1.48053 0.00116 0.00000 -0.02341 -0.02352 1.45701 D70 -2.72743 0.00112 0.00000 -0.02793 -0.02818 -2.75561 D71 0.09415 0.00150 0.00000 0.00076 0.00116 0.09531 D72 -1.82697 0.00043 0.00000 0.00303 0.00334 -1.82362 D73 2.43544 0.00057 0.00000 0.00524 0.00529 2.44073 D74 0.39392 0.00093 0.00000 -0.00685 -0.00705 0.38687 D75 0.83832 0.00273 0.00000 -0.01823 -0.01834 0.81998 D76 -1.59741 -0.00057 0.00000 0.01978 0.01988 -1.57753 D77 2.35174 0.00354 0.00000 -0.06693 -0.06736 2.28438 D78 1.97433 0.00072 0.00000 -0.01273 -0.01279 1.96153 D79 2.41873 0.00252 0.00000 -0.02411 -0.02409 2.39464 D80 -0.01700 -0.00078 0.00000 0.01389 0.01414 -0.00287 D81 -2.35104 0.00333 0.00000 -0.07281 -0.07310 -2.42414 D82 -1.16122 -0.00025 0.00000 -0.00513 -0.00523 -1.16645 D83 -0.71681 0.00154 0.00000 -0.01651 -0.01652 -0.73334 D84 3.13064 -0.00176 0.00000 0.02149 0.02170 -3.13085 D85 0.79660 0.00236 0.00000 -0.06522 -0.06554 0.73106 D86 1.54939 0.00154 0.00000 0.01628 0.01637 1.56577 D87 0.01241 0.00125 0.00000 -0.00462 -0.00474 0.00767 D88 -3.13400 0.00202 0.00000 -0.01065 -0.01071 3.13847 D89 -0.00302 0.00008 0.00000 0.00513 0.00480 0.00178 D90 0.01833 0.00039 0.00000 0.00280 0.00264 0.02097 D91 -1.95285 -0.00007 0.00000 0.02220 0.02207 -1.93078 D92 1.96818 0.00545 0.00000 0.00192 0.00163 1.96982 D93 -0.02523 -0.00038 0.00000 0.00957 0.00948 -0.01574 D94 -0.00388 -0.00006 0.00000 0.00724 0.00732 0.00345 D95 -1.97506 -0.00053 0.00000 0.02664 0.02675 -1.94831 D96 1.94597 0.00500 0.00000 0.00636 0.00632 1.95229 D97 1.96442 0.00018 0.00000 -0.03421 -0.03459 1.92983 D98 1.98577 0.00050 0.00000 -0.03654 -0.03675 1.94902 D99 0.01459 0.00003 0.00000 -0.01714 -0.01733 -0.00274 D100 -2.34757 0.00556 0.00000 -0.03742 -0.03776 -2.38533 D101 -2.01346 -0.00555 0.00000 0.05039 0.05076 -1.96270 D102 -1.99211 -0.00524 0.00000 0.04806 0.04860 -1.94351 D103 2.31990 -0.00570 0.00000 0.06746 0.06802 2.38792 D104 -0.04226 -0.00018 0.00000 0.04718 0.04759 0.00533 D105 -0.38641 -0.00093 0.00000 0.00081 0.00093 -0.38548 D106 -1.96805 -0.00076 0.00000 0.00659 0.00677 -1.96127 D107 1.16396 0.00024 0.00000 0.00310 0.00325 1.16721 D108 -0.81979 -0.00268 0.00000 -0.00046 -0.00055 -0.82035 D109 -2.40143 -0.00251 0.00000 0.00532 0.00529 -2.39614 D110 0.73057 -0.00151 0.00000 0.00183 0.00177 0.73234 D111 1.57371 0.00052 0.00000 0.00966 0.00963 1.58334 D112 -0.00793 0.00070 0.00000 0.01544 0.01547 0.00754 D113 3.12407 0.00169 0.00000 0.01195 0.01195 3.13602 D114 -2.31815 -0.00342 0.00000 0.03171 0.03171 -2.28644 D115 2.38340 -0.00325 0.00000 0.03749 0.03755 2.42095 D116 -0.76779 -0.00225 0.00000 0.03400 0.03404 -0.73375 D117 -1.54540 -0.00157 0.00000 -0.02056 -0.02059 -1.56599 D118 -0.00270 -0.00120 0.00000 -0.00687 -0.00678 -0.00948 D119 -3.13670 -0.00199 0.00000 -0.00409 -0.00398 -3.14067 Item Value Threshold Converged? Maximum Force 0.026884 0.000450 NO RMS Force 0.003951 0.000300 NO Maximum Displacement 0.138254 0.001800 NO RMS Displacement 0.022983 0.001200 NO Predicted change in Energy= 8.057666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310558 1.321484 0.051499 2 6 0 1.314635 -1.324977 0.056479 3 6 0 2.441837 -0.679669 -0.586532 4 6 0 2.439897 0.676366 -0.588999 5 1 0 1.214327 2.418599 -0.056154 6 1 0 1.214385 -2.420828 -0.052693 7 1 0 3.211734 -1.286850 -1.079660 8 1 0 3.208756 1.283948 -1.083231 9 6 0 0.957389 0.762738 1.398612 10 1 0 1.707505 1.137189 2.147438 11 1 0 -0.041249 1.154150 1.726655 12 6 0 0.957460 -0.762705 1.400404 13 1 0 -0.042478 -1.152186 1.726935 14 1 0 1.705628 -1.135462 2.152119 15 6 0 -1.436270 -1.140670 -0.233227 16 6 0 -0.254743 -0.735036 -1.043731 17 6 0 -0.252503 0.737383 -1.041029 18 6 0 -1.436160 1.141948 -0.231491 19 8 0 -2.109923 0.000457 0.237440 20 1 0 -0.051688 -1.300412 -1.965597 21 1 0 -0.052190 1.303463 -1.963963 22 8 0 -1.913772 -2.213256 0.103089 23 8 0 -1.914690 2.214217 0.104290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.646468 0.000000 3 C 2.385684 1.449300 0.000000 4 C 1.449766 2.385001 1.356039 0.000000 5 H 1.106577 3.746614 3.374514 2.195751 0.000000 6 H 3.744996 1.105829 2.196191 3.373739 4.839428 7 H 3.420145 2.211617 1.097536 2.165802 4.332153 8 H 2.211826 3.419521 2.165794 1.097526 2.513974 9 C 1.500547 2.507489 2.867912 2.481106 2.219063 10 H 2.141142 3.254031 3.363749 2.869990 2.596354 11 H 2.159058 3.282374 3.857388 3.427334 2.520657 12 C 2.507601 1.499953 2.481569 2.868147 3.508310 13 H 3.279761 2.159175 3.427422 3.856078 4.184432 14 H 3.256573 2.140211 2.872275 3.366838 4.212980 15 C 3.699775 2.772251 3.921360 4.295680 4.441331 16 C 2.806950 2.005353 2.735625 3.075699 3.616475 17 C 1.994480 2.813143 3.077999 2.730765 2.438864 18 C 2.767088 3.706146 4.299210 3.920255 2.947145 19 O 3.671427 3.676564 4.675471 4.673406 4.121195 20 H 3.577531 2.440539 2.916301 3.465642 4.368044 21 H 2.433001 3.585958 3.471354 2.914495 2.547024 22 O 4.784700 3.348704 4.668918 5.270990 5.591462 23 O 3.346937 4.791317 5.275523 4.669911 3.139787 6 7 8 9 10 6 H 0.000000 7 H 2.515943 0.000000 8 H 4.331845 2.570802 0.000000 9 C 3.508194 3.927431 3.391144 0.000000 10 H 4.212271 4.307300 3.565461 1.124111 0.000000 11 H 4.186068 4.941233 4.298236 1.121648 1.798745 12 C 2.219656 3.392226 3.927539 1.525443 2.174907 13 H 2.521158 4.299419 4.939868 2.185054 2.912129 14 H 2.598978 3.568707 4.310502 2.175039 2.272656 15 C 2.949130 4.726707 5.308252 3.466334 4.554067 16 C 2.445892 3.510306 4.009200 3.110890 4.187983 17 C 3.619788 4.012474 3.504402 2.723295 3.764013 18 C 4.444179 5.312378 4.724496 2.920636 3.942328 19 O 4.122842 5.631336 5.628487 3.367165 4.417353 20 H 2.552934 3.381566 4.252996 4.073417 5.094478 21 H 4.373500 4.259684 3.377846 3.552260 4.475242 22 O 3.138904 5.341154 6.314909 4.333415 5.340270 23 O 5.594586 6.319765 5.340909 3.468559 4.295898 11 12 13 14 15 11 H 0.000000 12 C 2.185907 0.000000 13 H 2.306336 1.121692 0.000000 14 H 2.911172 1.124180 1.799149 0.000000 15 C 3.324669 2.922593 2.405208 3.944798 0.000000 16 C 3.360007 2.728369 2.809922 3.770525 1.489114 17 C 2.806849 3.110445 3.358006 4.187842 2.362400 18 C 2.404218 3.467016 3.322775 4.554013 2.282619 19 O 2.797889 3.368047 2.796696 4.417549 1.406239 20 H 4.433702 3.554922 3.695518 4.480062 2.223441 21 H 3.693654 4.075219 4.433174 5.097099 3.299229 22 O 4.181117 3.468587 2.695271 4.296536 1.221293 23 O 2.695477 4.334884 4.179812 5.340474 3.405595 16 17 18 19 20 16 C 0.000000 17 C 1.472423 0.000000 18 C 2.361895 1.489989 0.000000 19 O 2.371507 2.372246 1.406007 0.000000 20 H 1.100326 2.246722 3.299850 3.283590 0.000000 21 H 2.245736 1.101081 2.223267 3.283027 2.603875 22 O 2.500541 3.574226 3.405504 2.226444 2.929181 23 O 3.573720 2.501132 1.221270 2.226338 4.484175 21 22 23 21 H 0.000000 22 O 4.483916 0.000000 23 O 2.928489 4.427474 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 -1.299474 -1.323857 0.049579 2 6 0 -1.308284 1.322594 0.053717 3 6 0 -2.434237 0.675066 -0.589252 4 6 0 -2.429872 -0.680964 -0.591287 5 1 0 -1.201265 -2.420833 -0.057712 6 1 0 -1.209979 2.418587 -0.055789 7 1 0 -3.205147 1.280713 -1.082684 8 1 0 -3.197571 -1.290076 -1.085437 9 6 0 -0.947500 -0.764052 1.396566 10 1 0 -1.697053 -1.139606 2.145402 11 1 0 0.051789 -1.153574 1.724877 12 6 0 -0.950299 0.761388 1.397872 13 1 0 0.048893 1.152761 1.724424 14 1 0 -1.699242 1.133045 2.149361 15 6 0 1.442988 1.143116 -0.235533 16 6 0 0.262306 0.735111 -1.046079 17 6 0 0.262699 -0.737308 -1.042909 18 6 0 1.446960 -1.139499 -0.233072 19 8 0 2.118613 0.003345 0.235594 20 1 0 0.058373 1.299830 -1.968154 21 1 0 0.063533 -1.304039 -1.965692 22 8 0 1.918522 2.216661 0.100511 23 8 0 1.927359 -2.210803 0.103119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592319 0.8649448 0.6591358 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 470.2443161795 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) = -0.676248378445E-01 A.U. after 18 cycles Convg = 0.4081D-08 -V/T = 0.9986 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=2.31D-01 Max=3.94D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.13D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.22D-03 Max=6.71D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.52D-03 Max=1.57D-02 LinEq1: Iter= 4 NonCon= 72 RMS=2.55D-04 Max=2.18D-03 LinEq1: Iter= 5 NonCon= 72 RMS=4.36D-05 Max=4.56D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.08D-06 Max=5.58D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.11D-06 Max=1.04D-05 LinEq1: Iter= 8 NonCon= 27 RMS=1.63D-07 Max=1.34D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.99D-08 Max=3.37D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=5.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.09 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 -0.040935584 -0.006799592 -0.022423716 2 6 -0.040536385 0.007162895 -0.022467708 3 6 -0.002675310 0.001532802 -0.003700083 4 6 -0.002521403 -0.001546838 -0.003697465 5 1 0.000423224 -0.001770142 0.000886882 6 1 0.000402092 0.001490324 0.000887998 7 1 -0.000385649 -0.000034140 -0.000319012 8 1 -0.000398979 0.000024702 -0.000351327 9 6 0.001994394 -0.000451187 0.001036784 10 1 0.000142561 -0.000032808 -0.000154627 11 1 -0.000764801 -0.000232966 0.000367509 12 6 0.001870190 0.000516612 0.001152825 13 1 -0.000726198 0.000107220 0.000329883 14 1 0.000100612 0.000038623 -0.000115216 15 6 -0.000976263 -0.000697586 -0.001273170 16 6 0.043588972 -0.013247544 0.024540516 17 6 0.043792396 0.013321423 0.024221140 18 6 -0.000902383 0.000719775 -0.001128720 19 8 0.000421147 0.000026451 0.000108890 20 1 -0.000848913 0.001721360 0.001081686 21 1 -0.000956205 -0.001833170 0.001248768 22 8 -0.000074444 -0.000081716 -0.000102240 23 8 -0.000033069 0.000065501 -0.000129601 ------------------------------------------------------------------- Cartesian Forces: Max 0.043792396 RMS 0.011957394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022732945 RMS 0.003371123 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 --- -0.02139 -0.00321 0.00044 0.00301 0.00553 Eigenvalues --- 0.00765 0.00955 0.00966 0.01113 0.01264 Eigenvalues --- 0.01384 0.01477 0.01629 0.01818 0.01866 Eigenvalues --- 0.02037 0.02131 0.02313 0.02416 0.02795 Eigenvalues --- 0.03134 0.03149 0.03409 0.03665 0.03811 Eigenvalues --- 0.04922 0.05226 0.05258 0.05901 0.06435 Eigenvalues --- 0.06813 0.07545 0.08303 0.10010 0.10714 Eigenvalues --- 0.10939 0.11486 0.11882 0.15174 0.19071 Eigenvalues --- 0.23944 0.25364 0.25446 0.27232 0.27888 Eigenvalues --- 0.28249 0.28876 0.28959 0.31217 0.31550 Eigenvalues --- 0.33552 0.34857 0.34953 0.36341 0.36660 Eigenvalues --- 0.38103 0.39110 0.42869 0.49396 0.56038 Eigenvalues --- 0.67685 1.17350 1.18227 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R5 R15 1 -0.43041 -0.42142 -0.23404 -0.23132 -0.22845 R10 D100 D103 D114 D77 1 -0.22623 0.13895 -0.13800 -0.12244 0.12081 RFO step: Lambda0=3.341159613D-02 Lambda=-1.24082540D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.02391186 RMS(Int)= 0.00090790 Iteration 2 RMS(Cart)= 0.00091192 RMS(Int)= 0.00051986 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00051986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73966 -0.00083 0.00000 -0.02447 -0.02370 2.71596 R2 2.09113 0.00305 0.00000 -0.00496 -0.00477 2.08636 R3 2.83562 0.00200 0.00000 -0.01330 -0.01327 2.82235 R4 3.76902 -0.02273 0.00000 0.18972 0.18870 3.95772 R5 4.59771 -0.01305 0.00000 0.08095 0.08109 4.67880 R6 2.73878 -0.00092 0.00000 -0.01363 -0.01366 2.72512 R7 2.08971 0.00322 0.00000 0.00257 0.00274 2.09245 R8 2.83450 0.00203 0.00000 -0.00263 -0.00325 2.83125 R9 3.78957 -0.02269 0.00000 -0.00652 -0.00660 3.78297 R10 4.61195 -0.01300 0.00000 -0.03937 -0.03928 4.57267 R11 2.56254 -0.00226 0.00000 0.00793 0.00875 2.57129 R12 2.07404 -0.00011 0.00000 0.00119 0.00119 2.07523 R13 2.07402 -0.00011 0.00000 0.00159 0.00159 2.07561 R14 4.60879 -0.01040 0.00000 0.12491 0.12476 4.73355 R15 4.62207 -0.01031 0.00000 -0.01023 -0.01046 4.61160 R16 2.12426 -0.00002 0.00000 0.00208 0.00208 2.12634 R17 2.11961 -0.00128 0.00000 0.00110 0.00110 2.12071 R18 2.88267 0.00177 0.00000 -0.00138 -0.00162 2.88105 R19 4.54331 -0.00348 0.00000 0.00761 0.00808 4.55140 R20 2.11969 -0.00127 0.00000 0.00044 0.00043 2.12012 R21 2.12439 -0.00002 0.00000 0.00093 0.00093 2.12532 R22 4.54518 -0.00345 0.00000 -0.02188 -0.02155 4.52363 R23 2.81402 0.00158 0.00000 0.00416 0.00414 2.81816 R24 2.65741 -0.00043 0.00000 -0.00115 -0.00126 2.65615 R25 2.30791 0.00007 0.00000 0.00011 0.00011 2.30802 R26 2.78248 0.00240 0.00000 -0.02195 -0.02249 2.75999 R27 2.07932 0.00421 0.00000 0.00107 0.00094 2.08025 R28 2.81567 0.00158 0.00000 -0.01087 -0.01060 2.80507 R29 2.08074 0.00408 0.00000 -0.00799 -0.00791 2.07283 R30 2.65697 -0.00045 0.00000 0.00447 0.00453 2.66149 R31 2.30787 0.00003 0.00000 0.00061 0.00061 2.30847 A1 2.05549 -0.00153 0.00000 0.02403 0.02099 2.07648 A2 1.99793 0.00082 0.00000 0.03855 0.03600 2.03394 A3 1.81127 -0.00477 0.00000 -0.06870 -0.06771 1.74356 A4 1.63789 -0.00505 0.00000 -0.06329 -0.06259 1.57530 A5 2.02200 -0.00121 0.00000 0.01672 0.01438 2.03638 A6 1.44854 0.00255 0.00000 -0.01891 -0.01785 1.43068 A7 1.77038 0.00288 0.00000 -0.02654 -0.02614 1.74424 A8 2.22572 0.00492 0.00000 -0.03260 -0.03277 2.19294 A9 2.05776 -0.00151 0.00000 0.00352 0.00383 2.06159 A10 1.99963 0.00085 0.00000 0.01952 0.01859 2.01822 A11 1.80726 -0.00476 0.00000 -0.03360 -0.03353 1.77374 A12 1.63418 -0.00507 0.00000 -0.03496 -0.03454 1.59965 A13 2.02455 -0.00121 0.00000 -0.00602 -0.00590 2.01866 A14 1.44791 0.00254 0.00000 -0.00864 -0.00868 1.43924 A15 1.76699 0.00285 0.00000 0.01106 0.01149 1.77848 A16 2.22090 0.00492 0.00000 0.01632 0.01665 2.23754 A17 2.03191 0.00049 0.00000 0.01010 0.00938 2.04129 A18 2.09278 -0.00040 0.00000 0.00036 0.00065 2.09343 A19 2.15725 -0.00002 0.00000 -0.01136 -0.01108 2.14617 A20 2.03229 0.00046 0.00000 0.00839 0.00841 2.04070 A21 2.09245 -0.00038 0.00000 0.00220 0.00205 2.09450 A22 2.15725 -0.00001 0.00000 -0.01172 -0.01184 2.14541 A23 1.89330 0.00038 0.00000 -0.00537 -0.00519 1.88811 A24 1.92002 0.00013 0.00000 0.00069 0.00057 1.92059 A25 1.95347 -0.00074 0.00000 0.00848 0.00851 1.96198 A26 1.85777 -0.00042 0.00000 -0.00208 -0.00188 1.85589 A27 1.90953 -0.00006 0.00000 -0.00164 -0.00181 1.90772 A28 1.92694 0.00073 0.00000 -0.00074 -0.00088 1.92605 A29 1.85104 -0.00438 0.00000 0.01249 0.01219 1.86323 A30 1.95392 -0.00078 0.00000 0.00817 0.00780 1.96172 A31 1.92084 0.00012 0.00000 -0.00116 -0.00112 1.91972 A32 1.89267 0.00038 0.00000 -0.00278 -0.00276 1.88991 A33 1.92573 0.00077 0.00000 0.00081 0.00109 1.92682 A34 1.90964 -0.00006 0.00000 -0.00295 -0.00296 1.90668 A35 1.85823 -0.00043 0.00000 -0.00274 -0.00271 1.85552 A36 1.85218 -0.00438 0.00000 -0.00288 -0.00310 1.84908 A37 1.55588 0.00020 0.00000 0.01542 0.01555 1.57144 A38 1.57951 -0.00031 0.00000 -0.00980 -0.00990 1.56962 A39 1.56874 0.00063 0.00000 -0.00842 -0.00848 1.56025 A40 1.91901 0.00073 0.00000 -0.00166 -0.00185 1.91717 A41 2.34526 -0.00067 0.00000 -0.00101 -0.00092 2.34435 A42 2.01884 -0.00006 0.00000 0.00266 0.00275 2.02159 A43 1.81542 0.00012 0.00000 -0.01859 -0.01878 1.79664 A44 1.86710 0.00141 0.00000 0.01521 0.01496 1.88206 A45 1.63915 -0.00034 0.00000 -0.01844 -0.01854 1.62061 A46 2.32894 0.00288 0.00000 0.01730 0.01713 2.34607 A47 1.44494 0.00118 0.00000 -0.02174 -0.02150 1.42344 A48 1.84690 -0.00073 0.00000 -0.00151 -0.00104 1.84585 A49 2.05157 -0.00232 0.00000 0.00763 0.00735 2.05892 A50 2.11190 -0.00045 0.00000 0.01194 0.01158 2.12348 A51 1.87031 0.00141 0.00000 -0.01385 -0.01416 1.85615 A52 1.81877 0.00009 0.00000 -0.03100 -0.03086 1.78791 A53 2.33367 0.00285 0.00000 -0.02628 -0.02636 2.30730 A54 1.64207 -0.00034 0.00000 -0.02348 -0.02397 1.61809 A55 1.44514 0.00120 0.00000 -0.03864 -0.03740 1.40774 A56 1.84555 -0.00074 0.00000 0.00969 0.00919 1.85474 A57 2.10930 -0.00045 0.00000 0.03540 0.03349 2.14278 A58 2.04918 -0.00235 0.00000 0.02796 0.02545 2.07463 A59 1.55378 0.00021 0.00000 0.02298 0.02309 1.57687 A60 1.58131 -0.00029 0.00000 -0.01343 -0.01327 1.56804 A61 1.56975 0.00062 0.00000 -0.01611 -0.01635 1.55340 A62 1.91925 0.00075 0.00000 -0.00366 -0.00335 1.91590 A63 2.34486 -0.00069 0.00000 0.00483 0.00463 2.34950 A64 2.01900 -0.00005 0.00000 -0.00123 -0.00135 2.01765 A65 1.89402 -0.00002 0.00000 -0.00281 -0.00305 1.89097 D1 -2.99952 -0.00338 0.00000 0.05439 0.05519 -2.94433 D2 0.09142 -0.00197 0.00000 0.03030 0.03098 0.12240 D3 0.81638 -0.00025 0.00000 -0.06336 -0.06450 0.75187 D4 -2.37587 0.00116 0.00000 -0.08744 -0.08871 -2.46458 D5 -1.09699 -0.00127 0.00000 -0.00920 -0.00881 -1.10579 D6 1.99395 0.00014 0.00000 -0.03329 -0.03302 1.96094 D7 -1.53166 -0.00316 0.00000 0.00027 0.00033 -1.53133 D8 1.55928 -0.00175 0.00000 -0.02382 -0.02388 1.53540 D9 1.32675 0.00047 0.00000 0.07348 0.07430 1.40105 D10 -2.93083 0.00025 0.00000 0.06832 0.06943 -2.86140 D11 -0.78177 0.00076 0.00000 0.07378 0.07470 -0.70708 D12 -1.15388 0.00368 0.00000 -0.04461 -0.04497 -1.19885 D13 0.87172 0.00347 0.00000 -0.04978 -0.04984 0.82188 D14 3.02078 0.00398 0.00000 -0.04432 -0.04457 2.97621 D15 -3.01840 -0.00315 0.00000 -0.00656 -0.00647 -3.02487 D16 -0.99279 -0.00336 0.00000 -0.01172 -0.01134 -1.00413 D17 1.15626 -0.00285 0.00000 -0.00626 -0.00608 1.15019 D18 -2.92732 -0.00208 0.00000 -0.01128 -0.01112 -2.93844 D19 -0.90171 -0.00229 0.00000 -0.01645 -0.01599 -0.91770 D20 1.24734 -0.00178 0.00000 -0.01099 -0.01072 1.23662 D21 0.98264 0.00128 0.00000 0.01735 0.01751 1.00014 D22 2.93362 0.00105 0.00000 0.00926 0.00954 2.94316 D23 -1.09427 0.00100 0.00000 0.01085 0.01039 -1.08388 D24 0.85671 0.00077 0.00000 0.00276 0.00242 0.85913 D25 2.99063 0.00337 0.00000 0.02510 0.02524 3.01587 D26 -0.09914 0.00195 0.00000 0.04413 0.04414 -0.05500 D27 -0.81505 0.00026 0.00000 0.04734 0.04758 -0.76747 D28 2.37837 -0.00116 0.00000 0.06637 0.06649 2.44485 D29 1.09274 0.00126 0.00000 0.04934 0.04927 1.14201 D30 -1.99702 -0.00016 0.00000 0.06837 0.06817 -1.92886 D31 1.52540 0.00317 0.00000 0.05324 0.05345 1.57885 D32 -1.56437 0.00175 0.00000 0.07227 0.07235 -1.49201 D33 0.77745 -0.00078 0.00000 -0.03168 -0.03194 0.74551 D34 2.92585 -0.00025 0.00000 -0.02577 -0.02587 2.89999 D35 -1.33107 -0.00048 0.00000 -0.03127 -0.03129 -1.36236 D36 -3.01520 -0.00397 0.00000 -0.00638 -0.00663 -3.02182 D37 -0.86679 -0.00344 0.00000 -0.00046 -0.00055 -0.86735 D38 1.15947 -0.00366 0.00000 -0.00597 -0.00598 1.15349 D39 -1.15466 0.00282 0.00000 -0.00629 -0.00649 -1.16115 D40 0.99375 0.00336 0.00000 -0.00038 -0.00042 0.99333 D41 3.02001 0.00313 0.00000 -0.00588 -0.00584 3.01416 D42 -1.24355 0.00178 0.00000 -0.01323 -0.01339 -1.25693 D43 0.90486 0.00231 0.00000 -0.00731 -0.00731 0.89754 D44 2.93112 0.00208 0.00000 -0.01282 -0.01274 2.91838 D45 -2.93483 -0.00106 0.00000 -0.01110 -0.01001 -2.94483 D46 -0.98504 -0.00128 0.00000 -0.01480 -0.01357 -0.99861 D47 -0.85884 -0.00075 0.00000 0.00232 0.00237 -0.85647 D48 1.09095 -0.00097 0.00000 -0.00138 -0.00120 1.08975 D49 -0.00022 0.00000 0.00000 0.00557 0.00533 0.00511 D50 -3.08909 -0.00146 0.00000 0.03017 0.02984 -3.05924 D51 3.08743 0.00146 0.00000 -0.01382 -0.01378 3.07365 D52 -0.00143 0.00001 0.00000 0.01078 0.01073 0.00930 D53 0.70558 -0.00133 0.00000 0.03424 0.03424 0.73982 D54 2.75342 -0.00105 0.00000 0.02707 0.02735 2.78076 D55 -1.45895 -0.00098 0.00000 0.02349 0.02362 -1.43534 D56 0.00309 0.00002 0.00000 -0.02972 -0.02935 -0.02626 D57 -2.14255 -0.00015 0.00000 -0.03455 -0.03422 -2.17677 D58 2.10174 -0.00004 0.00000 -0.02994 -0.02980 2.07194 D59 -2.09599 0.00007 0.00000 -0.02733 -0.02708 -2.12307 D60 2.04156 -0.00010 0.00000 -0.03217 -0.03195 2.00960 D61 0.00266 0.00001 0.00000 -0.02756 -0.02753 -0.02487 D62 2.14823 0.00019 0.00000 -0.02339 -0.02321 2.12502 D63 0.00259 0.00002 0.00000 -0.02823 -0.02809 -0.02550 D64 -2.03630 0.00013 0.00000 -0.02362 -0.02367 -2.05997 D65 -0.09809 -0.00115 0.00000 0.00055 0.00013 -0.09795 D66 1.82105 -0.00039 0.00000 -0.00281 -0.00311 1.81794 D67 -2.44312 -0.00043 0.00000 -0.00427 -0.00435 -2.44747 D68 -0.70782 0.00131 0.00000 0.00919 0.00940 -0.69842 D69 1.45701 0.00094 0.00000 0.01933 0.01930 1.47632 D70 -2.75561 0.00103 0.00000 0.01464 0.01477 -2.74084 D71 0.09531 0.00117 0.00000 -0.00601 -0.00608 0.08923 D72 -1.82362 0.00043 0.00000 -0.00453 -0.00431 -1.82794 D73 2.44073 0.00048 0.00000 -0.00710 -0.00710 2.43362 D74 0.38687 0.00086 0.00000 -0.00032 -0.00044 0.38643 D75 0.81998 0.00228 0.00000 0.00065 0.00071 0.82070 D76 -1.57753 -0.00047 0.00000 -0.00898 -0.00894 -1.58647 D77 2.28438 0.00340 0.00000 -0.03331 -0.03332 2.25106 D78 1.96153 0.00060 0.00000 -0.00513 -0.00533 1.95620 D79 2.39464 0.00202 0.00000 -0.00416 -0.00417 2.39047 D80 -0.00287 -0.00073 0.00000 -0.01379 -0.01383 -0.01670 D81 -2.42414 0.00314 0.00000 -0.03812 -0.03821 -2.46235 D82 -1.16645 -0.00023 0.00000 -0.00366 -0.00381 -1.17026 D83 -0.73334 0.00119 0.00000 -0.00269 -0.00265 -0.73599 D84 -3.13085 -0.00157 0.00000 -0.01231 -0.01231 3.14003 D85 0.73106 0.00230 0.00000 -0.03664 -0.03668 0.69438 D86 1.56577 0.00129 0.00000 0.01828 0.01831 1.58408 D87 0.00767 0.00119 0.00000 0.00545 0.00535 0.01303 D88 3.13847 0.00184 0.00000 0.00425 0.00412 -3.14060 D89 0.00178 -0.00001 0.00000 -0.00525 -0.00498 -0.00319 D90 0.02097 0.00020 0.00000 -0.01198 -0.01187 0.00910 D91 -1.93078 -0.00038 0.00000 0.03125 0.03163 -1.89915 D92 1.96982 0.00462 0.00000 -0.06050 -0.06090 1.90892 D93 -0.01574 -0.00021 0.00000 -0.00221 -0.00210 -0.01785 D94 0.00345 0.00001 0.00000 -0.00894 -0.00899 -0.00555 D95 -1.94831 -0.00057 0.00000 0.03429 0.03450 -1.91380 D96 1.95229 0.00442 0.00000 -0.05745 -0.05803 1.89426 D97 1.92983 0.00039 0.00000 -0.02049 -0.02039 1.90944 D98 1.94902 0.00061 0.00000 -0.02722 -0.02728 1.92174 D99 -0.00274 0.00002 0.00000 0.01601 0.01622 0.01348 D100 -2.38533 0.00502 0.00000 -0.07573 -0.07631 -2.46164 D101 -1.96270 -0.00460 0.00000 0.00240 0.00267 -1.96003 D102 -1.94351 -0.00439 0.00000 -0.00433 -0.00422 -1.94773 D103 2.38792 -0.00497 0.00000 0.03890 0.03928 2.42720 D104 0.00533 0.00003 0.00000 -0.05284 -0.05325 -0.04792 D105 -0.38548 -0.00087 0.00000 0.00491 0.00520 -0.38028 D106 -1.96127 -0.00062 0.00000 0.01080 0.01095 -1.95033 D107 1.16721 0.00023 0.00000 0.00468 0.00486 1.17207 D108 -0.82035 -0.00227 0.00000 0.01761 0.01768 -0.80266 D109 -2.39614 -0.00202 0.00000 0.02350 0.02343 -2.37271 D110 0.73234 -0.00117 0.00000 0.01739 0.01734 0.74968 D111 1.58334 0.00045 0.00000 -0.01945 -0.01955 1.56379 D112 0.00754 0.00070 0.00000 -0.01356 -0.01380 -0.00626 D113 3.13602 0.00155 0.00000 -0.01967 -0.01989 3.11613 D114 -2.28644 -0.00341 0.00000 0.07273 0.07314 -2.21330 D115 2.42095 -0.00316 0.00000 0.07861 0.07889 2.49984 D116 -0.73375 -0.00231 0.00000 0.07250 0.07280 -0.66095 D117 -1.56599 -0.00129 0.00000 -0.01440 -0.01448 -1.58047 D118 -0.00948 -0.00117 0.00000 0.00515 0.00527 -0.00421 D119 -3.14067 -0.00184 0.00000 0.00995 0.01002 -3.13065 Item Value Threshold Converged? Maximum Force 0.022733 0.000450 NO RMS Force 0.003371 0.000300 NO Maximum Displacement 0.142517 0.001800 NO RMS Displacement 0.023949 0.001200 NO Predicted change in Energy= 7.368557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356894 1.344806 0.100908 2 6 0 1.308197 -1.319729 0.067621 3 6 0 2.409155 -0.675653 -0.605153 4 6 0 2.430536 0.684762 -0.589928 5 1 0 1.232449 2.434979 -0.021443 6 1 0 1.204103 -2.417331 -0.034850 7 1 0 3.143906 -1.278718 -1.155077 8 1 0 3.179475 1.276162 -1.133752 9 6 0 0.957641 0.768168 1.419507 10 1 0 1.686570 1.130516 2.196337 11 1 0 -0.048501 1.162039 1.722724 12 6 0 0.949051 -0.756355 1.408636 13 1 0 -0.052952 -1.144070 1.731708 14 1 0 1.692740 -1.136624 2.161770 15 6 0 -1.421062 -1.148034 -0.232613 16 6 0 -0.245201 -0.738919 -1.053566 17 6 0 -0.262697 0.721388 -1.071487 18 6 0 -1.428889 1.133394 -0.250740 19 8 0 -2.095354 -0.007564 0.236739 20 1 0 -0.017136 -1.325257 -1.956894 21 1 0 -0.009440 1.307319 -1.963523 22 8 0 -1.889363 -2.222297 0.111409 23 8 0 -1.901679 2.206910 0.090319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.665187 0.000000 3 C 2.384959 1.442070 0.000000 4 C 1.437226 2.389561 1.360669 0.000000 5 H 1.104054 3.756528 3.376594 2.195870 0.000000 6 H 3.767684 1.107279 2.193362 3.381602 4.852411 7 H 3.413764 2.206014 1.098163 2.164150 4.327856 8 H 2.202476 3.418132 2.163883 1.098366 2.524084 9 C 1.493525 2.511931 2.879368 2.492831 2.220387 10 H 2.132000 3.267766 3.410677 2.918125 2.612737 11 H 2.153793 3.277068 3.851779 3.423708 2.510643 12 C 2.508259 1.498232 2.488728 2.875044 3.508569 13 H 3.292670 2.157028 3.426705 3.860354 4.187527 14 H 3.243060 2.137022 2.895101 3.381366 4.211252 15 C 3.747336 2.751086 3.877176 4.280376 4.463597 16 C 2.870789 2.001861 2.692710 3.066170 3.649981 17 C 2.094334 2.816280 3.050899 2.736191 2.504885 18 C 2.815838 3.689283 4.257798 3.900190 2.971434 19 O 3.710171 3.651649 4.630953 4.652566 4.136055 20 H 3.640295 2.419752 2.852381 3.449619 4.409854 21 H 2.475914 3.572547 3.409831 2.868418 2.566239 22 O 4.823123 3.322791 4.624157 5.253988 5.608350 23 O 3.370703 4.768753 5.232221 4.641956 3.144402 6 7 8 9 10 6 H 0.000000 7 H 2.512804 0.000000 8 H 4.330308 2.555216 0.000000 9 C 3.510456 3.949428 3.422533 0.000000 10 H 4.218790 4.377238 3.652324 1.125210 0.000000 11 H 4.179710 4.942722 4.311880 1.122229 1.798825 12 C 2.215298 3.415096 3.945840 1.524586 2.173635 13 H 2.514380 4.309473 4.951461 2.185274 2.900958 14 H 2.589231 3.623196 4.346537 2.172454 2.267412 15 C 2.922621 4.659072 5.277662 3.472688 4.555103 16 C 2.440355 3.433327 3.974341 3.135958 4.217629 17 C 3.616307 3.951247 3.487148 2.774250 3.826970 18 C 4.425710 5.248482 4.694370 2.935753 3.961600 19 O 4.094772 5.568018 5.599109 3.364741 4.408877 20 H 2.525530 3.261481 4.202768 4.090563 5.116909 21 H 4.366404 4.157494 3.295249 3.559610 4.495791 22 O 3.103057 5.275237 6.283531 4.331217 5.326873 23 O 5.571818 6.257678 5.308745 3.465896 4.297611 11 12 13 14 15 11 H 0.000000 12 C 2.184948 0.000000 13 H 2.306131 1.121921 0.000000 14 H 2.916940 1.124673 1.797901 0.000000 15 C 3.323207 2.909389 2.393804 3.927972 0.000000 16 C 3.370478 2.736600 2.821145 3.775205 1.491304 17 C 2.836841 3.130985 3.373696 4.210688 2.353776 18 C 2.408496 3.461110 3.318154 4.551677 2.281514 19 O 2.786706 3.347004 2.774524 4.396610 1.405573 20 H 4.441533 3.547388 3.693223 4.463480 2.230597 21 H 3.689316 4.068035 4.434629 5.088057 3.319260 22 O 4.175985 3.447953 2.675883 4.267801 1.221351 23 O 2.681561 4.318050 4.164254 5.328225 3.404545 16 17 18 19 20 16 C 0.000000 17 C 1.460522 0.000000 18 C 2.356100 1.484378 0.000000 19 O 2.371251 2.366740 1.408402 0.000000 20 H 1.100822 2.243436 3.308924 3.296564 0.000000 21 H 2.251821 1.096897 2.231303 3.304710 2.632596 22 O 2.502168 3.565188 3.406443 2.227821 2.930493 23 O 3.567955 2.498566 1.221592 2.227744 4.496531 21 22 23 21 H 0.000000 22 O 4.505290 0.000000 23 O 2.933957 4.429275 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 1.361672 1.327954 0.093404 2 6 0 1.277534 -1.335741 0.063848 3 6 0 2.385221 -0.707224 -0.612587 4 6 0 2.424693 0.652806 -0.599258 5 1 0 1.251394 2.419522 -0.030107 6 1 0 1.158622 -2.431998 -0.036873 7 1 0 3.110498 -1.320715 -1.163555 8 1 0 3.180023 1.233493 -1.145779 9 6 0 0.958170 0.758409 1.413790 10 1 0 1.693824 1.112074 2.188278 11 1 0 -0.041879 1.166001 1.719024 12 6 0 0.929321 -0.765879 1.405006 13 1 0 -0.076911 -1.139832 1.731141 14 1 0 1.669818 -1.154992 2.156766 15 6 0 -1.449964 -1.128229 -0.229697 16 6 0 -0.270877 -0.735843 -1.054182 17 6 0 -0.269038 0.724544 -1.074036 18 6 0 -1.427560 1.153077 -0.250894 19 8 0 -2.107861 0.021711 0.239818 20 1 0 -0.052920 -1.326348 -1.957291 21 1 0 -0.010305 1.305882 -1.967504 22 8 0 -1.931600 -2.195726 0.116965 23 8 0 -1.885189 2.233223 0.089909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2481858 0.8694003 0.6638084 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 470.2773707269 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) = -0.602872705157E-01 A.U. after 17 cycles Convg = 0.9579D-08 -V/T = 0.9987 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=2.38D-01 Max=4.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.37D-02 Max=2.07D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.52D-03 Max=8.64D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.89D-03 Max=2.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=3.61D-04 Max=4.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=5.98D-05 Max=6.30D-04 LinEq1: Iter= 6 NonCon= 72 RMS=9.97D-06 Max=7.62D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.65D-06 Max=1.77D-05 LinEq1: Iter= 8 NonCon= 39 RMS=2.84D-07 Max=4.64D-06 LinEq1: Iter= 9 NonCon= 3 RMS=6.45D-08 Max=1.16D-06 LinEq1: Iter= 10 NonCon= 1 RMS=1.28D-08 Max=1.84D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033608294 -0.006905669 -0.021384475 2 6 -0.034632453 0.006079599 -0.021319420 3 6 -0.001057930 -0.000058889 -0.001706159 4 6 -0.001638823 0.000028845 -0.001911616 5 1 0.000610356 -0.001381619 0.000990660 6 1 0.000671231 0.002062867 0.000903721 7 1 -0.000536604 -0.000023849 -0.000430330 8 1 -0.000463433 0.000062885 -0.000310153 9 6 0.002078460 -0.000402359 0.001462009 10 1 0.000049078 -0.000061563 -0.000062989 11 1 -0.000797378 -0.000123867 0.000330141 12 6 0.002345282 0.000371523 0.001234257 13 1 -0.000797810 0.000332382 0.000436573 14 1 0.000189662 -0.000012790 -0.000222802 15 6 -0.001245885 -0.000809974 -0.001352303 16 6 0.036335205 -0.011649134 0.021174067 17 6 0.035397650 0.011498323 0.021687235 18 6 -0.001099927 0.000766400 -0.001373438 19 8 0.000504310 -0.000028623 0.000189361 20 1 -0.001299232 0.001951110 0.001231361 21 1 -0.000812231 -0.001738100 0.000786540 22 8 -0.000064992 -0.000044133 -0.000195606 23 8 -0.000126241 0.000086635 -0.000156634 ------------------------------------------------------------------- Cartesian Forces: Max 0.036335205 RMS 0.010172538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018687383 RMS 0.002751961 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 --- -0.02767 -0.00134 0.00059 0.00289 0.00560 Eigenvalues --- 0.00753 0.00939 0.00974 0.01109 0.01164 Eigenvalues --- 0.01341 0.01470 0.01545 0.01743 0.01810 Eigenvalues --- 0.02043 0.02078 0.02271 0.02365 0.02778 Eigenvalues --- 0.03026 0.03116 0.03374 0.03589 0.03793 Eigenvalues --- 0.04926 0.05164 0.05282 0.05911 0.06499 Eigenvalues --- 0.06906 0.07543 0.08325 0.09944 0.10796 Eigenvalues --- 0.11031 0.11552 0.11899 0.15112 0.19236 Eigenvalues --- 0.24323 0.25501 0.25852 0.27522 0.28251 Eigenvalues --- 0.28430 0.29003 0.29424 0.31574 0.31680 Eigenvalues --- 0.33761 0.34834 0.35005 0.36457 0.36647 Eigenvalues --- 0.37810 0.39183 0.44456 0.49207 0.55963 Eigenvalues --- 0.67228 1.17155 1.18045 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R10 R14 1 -0.44955 -0.38797 -0.24624 -0.23382 -0.21022 R5 D103 D100 D77 D81 1 -0.19786 -0.14330 0.13799 0.13134 0.12210 RFO step: Lambda0=2.404429056D-02 Lambda=-9.26627330D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02354005 RMS(Int)= 0.00087622 Iteration 2 RMS(Cart)= 0.00086517 RMS(Int)= 0.00049810 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00049810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71596 -0.00096 0.00000 -0.01455 -0.01460 2.70137 R2 2.08636 0.00232 0.00000 0.00217 0.00227 2.08863 R3 2.82235 0.00177 0.00000 0.00038 -0.00017 2.82218 R4 3.95772 -0.01844 0.00000 -0.03828 -0.03839 3.91932 R5 4.67880 -0.01093 0.00000 -0.06443 -0.06430 4.61450 R6 2.72512 -0.00081 0.00000 -0.02690 -0.02614 2.69898 R7 2.09245 0.00205 0.00000 -0.00602 -0.00588 2.08658 R8 2.83125 0.00176 0.00000 -0.01150 -0.01141 2.81984 R9 3.78297 -0.01869 0.00000 0.18698 0.18591 3.96888 R10 4.57267 -0.01092 0.00000 0.07404 0.07421 4.64688 R11 2.57129 -0.00106 0.00000 0.01150 0.01228 2.58357 R12 2.07523 -0.00013 0.00000 0.00122 0.00122 2.07644 R13 2.07561 -0.00013 0.00000 0.00071 0.00071 2.07632 R14 4.73355 -0.00858 0.00000 -0.03171 -0.03182 4.70172 R15 4.61160 -0.00880 0.00000 0.12383 0.12377 4.73537 R16 2.12634 -0.00003 0.00000 0.00044 0.00044 2.12678 R17 2.12071 -0.00080 0.00000 0.00052 0.00052 2.12122 R18 2.88105 0.00122 0.00000 -0.00132 -0.00156 2.87949 R19 4.55140 -0.00273 0.00000 -0.01739 -0.01713 4.53427 R20 2.12012 -0.00079 0.00000 0.00130 0.00129 2.12141 R21 2.12532 -0.00002 0.00000 0.00176 0.00176 2.12709 R22 4.52363 -0.00272 0.00000 0.01591 0.01628 4.53991 R23 2.81816 0.00128 0.00000 -0.01069 -0.01043 2.80772 R24 2.65615 -0.00031 0.00000 0.00492 0.00496 2.66111 R25 2.30802 0.00001 0.00000 0.00026 0.00026 2.30828 R26 2.75999 0.00190 0.00000 -0.02393 -0.02441 2.73558 R27 2.08025 0.00286 0.00000 -0.00895 -0.00887 2.07138 R28 2.80507 0.00126 0.00000 0.00675 0.00671 2.81178 R29 2.07283 0.00308 0.00000 0.00116 0.00097 2.07381 R30 2.66149 -0.00026 0.00000 -0.00170 -0.00184 2.65966 R31 2.30847 0.00008 0.00000 -0.00036 -0.00036 2.30812 A1 2.07648 -0.00113 0.00000 0.00192 0.00240 2.07889 A2 2.03394 0.00053 0.00000 0.01296 0.01216 2.04610 A3 1.74356 -0.00335 0.00000 -0.02490 -0.02494 1.71862 A4 1.57530 -0.00370 0.00000 -0.02671 -0.02638 1.54892 A5 2.03638 -0.00091 0.00000 -0.01009 -0.00990 2.02648 A6 1.43068 0.00221 0.00000 -0.00496 -0.00503 1.42566 A7 1.74424 0.00227 0.00000 0.01548 0.01586 1.76010 A8 2.19294 0.00395 0.00000 0.02259 0.02293 2.21587 A9 2.06159 -0.00123 0.00000 0.02386 0.02107 2.08266 A10 2.01822 0.00046 0.00000 0.03466 0.03216 2.05038 A11 1.77374 -0.00334 0.00000 -0.06607 -0.06520 1.70853 A12 1.59965 -0.00361 0.00000 -0.06194 -0.06132 1.53833 A13 2.01866 -0.00106 0.00000 0.01484 0.01254 2.03120 A14 1.43924 0.00219 0.00000 -0.01523 -0.01417 1.42506 A15 1.77848 0.00234 0.00000 -0.02745 -0.02708 1.75140 A16 2.23754 0.00398 0.00000 -0.03305 -0.03334 2.20421 A17 2.04129 0.00016 0.00000 0.00650 0.00671 2.04800 A18 2.09343 -0.00028 0.00000 0.00330 0.00303 2.09645 A19 2.14617 0.00018 0.00000 -0.01148 -0.01172 2.13445 A20 2.04070 0.00027 0.00000 0.00790 0.00737 2.04808 A21 2.09450 -0.00034 0.00000 0.00155 0.00173 2.09622 A22 2.14541 0.00014 0.00000 -0.01081 -0.01063 2.13478 A23 1.88811 0.00037 0.00000 -0.00283 -0.00288 1.88523 A24 1.92059 0.00003 0.00000 -0.00048 -0.00042 1.92018 A25 1.96198 -0.00069 0.00000 0.00635 0.00610 1.96809 A26 1.85589 -0.00036 0.00000 -0.00171 -0.00168 1.85421 A27 1.90772 0.00000 0.00000 -0.00239 -0.00238 1.90535 A28 1.92605 0.00066 0.00000 0.00052 0.00069 1.92674 A29 1.86323 -0.00352 0.00000 -0.00689 -0.00711 1.85612 A30 1.96172 -0.00060 0.00000 0.00682 0.00697 1.96869 A31 1.91972 0.00009 0.00000 0.00176 0.00162 1.92135 A32 1.88991 0.00030 0.00000 -0.00604 -0.00588 1.88403 A33 1.92682 0.00052 0.00000 -0.00150 -0.00169 1.92512 A34 1.90668 0.00002 0.00000 -0.00074 -0.00091 1.90577 A35 1.85552 -0.00032 0.00000 -0.00087 -0.00067 1.85485 A36 1.84908 -0.00351 0.00000 0.01121 0.01093 1.86001 A37 1.57144 0.00003 0.00000 0.02045 0.02049 1.59192 A38 1.56962 -0.00028 0.00000 -0.01351 -0.01331 1.55631 A39 1.56025 0.00066 0.00000 -0.01136 -0.01157 1.54868 A40 1.91717 0.00053 0.00000 -0.00438 -0.00407 1.91310 A41 2.34435 -0.00053 0.00000 0.00541 0.00521 2.34956 A42 2.02159 0.00001 0.00000 -0.00107 -0.00118 2.02041 A43 1.79664 0.00027 0.00000 -0.02869 -0.02854 1.76810 A44 1.88206 0.00110 0.00000 -0.01497 -0.01526 1.86680 A45 1.62061 -0.00010 0.00000 -0.02386 -0.02426 1.59635 A46 2.34607 0.00222 0.00000 -0.02771 -0.02781 2.31826 A47 1.42344 0.00114 0.00000 -0.03750 -0.03633 1.38711 A48 1.84585 -0.00057 0.00000 0.01094 0.01040 1.85626 A49 2.05892 -0.00181 0.00000 0.02568 0.02309 2.08201 A50 2.12348 -0.00055 0.00000 0.03407 0.03210 2.15558 A51 1.85615 0.00111 0.00000 0.01813 0.01792 1.87407 A52 1.78791 0.00026 0.00000 -0.01269 -0.01292 1.77499 A53 2.30730 0.00225 0.00000 0.02187 0.02172 2.32903 A54 1.61809 -0.00017 0.00000 -0.01458 -0.01467 1.60342 A55 1.40774 0.00108 0.00000 -0.01958 -0.01943 1.38832 A56 1.85474 -0.00052 0.00000 -0.00187 -0.00141 1.85333 A57 2.14278 -0.00041 0.00000 0.00747 0.00716 2.14995 A58 2.07463 -0.00164 0.00000 0.00302 0.00287 2.07750 A59 1.57687 0.00008 0.00000 0.01132 0.01142 1.58829 A60 1.56804 -0.00028 0.00000 -0.00479 -0.00488 1.56315 A61 1.55340 0.00063 0.00000 -0.00519 -0.00523 1.54817 A62 1.91590 0.00049 0.00000 -0.00218 -0.00237 1.91353 A63 2.34950 -0.00048 0.00000 -0.00129 -0.00120 2.34829 A64 2.01765 -0.00001 0.00000 0.00351 0.00361 2.02126 A65 1.89097 0.00006 0.00000 -0.00222 -0.00244 1.88852 D1 -2.94433 -0.00291 0.00000 -0.03344 -0.03356 -2.97789 D2 0.12240 -0.00193 0.00000 -0.05370 -0.05372 0.06868 D3 0.75187 0.00016 0.00000 -0.03918 -0.03924 0.71263 D4 -2.46458 0.00114 0.00000 -0.05945 -0.05941 -2.52399 D5 -1.10579 -0.00074 0.00000 -0.04724 -0.04723 -1.15303 D6 1.96094 0.00024 0.00000 -0.06751 -0.06740 1.89354 D7 -1.53133 -0.00235 0.00000 -0.05423 -0.05448 -1.58581 D8 1.53540 -0.00137 0.00000 -0.07450 -0.07465 1.46075 D9 1.40105 0.00001 0.00000 0.02053 0.02047 1.42152 D10 -2.86140 -0.00019 0.00000 0.01662 0.01662 -2.84478 D11 -0.70708 0.00020 0.00000 0.02144 0.02156 -0.68551 D12 -1.19885 0.00309 0.00000 0.01126 0.01125 -1.18761 D13 0.82188 0.00289 0.00000 0.00735 0.00740 0.82928 D14 2.97621 0.00328 0.00000 0.01217 0.01235 2.98855 D15 -3.02487 -0.00242 0.00000 0.00464 0.00456 -3.02031 D16 -1.00413 -0.00263 0.00000 0.00074 0.00071 -1.00342 D17 1.15019 -0.00223 0.00000 0.00555 0.00566 1.15585 D18 -2.93844 -0.00172 0.00000 0.01205 0.01205 -2.92639 D19 -0.91770 -0.00193 0.00000 0.00814 0.00820 -0.90950 D20 1.23662 -0.00153 0.00000 0.01296 0.01315 1.24976 D21 1.00014 0.00095 0.00000 0.00927 0.00811 1.00825 D22 2.94316 0.00087 0.00000 0.00849 0.00751 2.95066 D23 -1.08388 0.00072 0.00000 -0.00163 -0.00180 -1.08568 D24 0.85913 0.00063 0.00000 -0.00241 -0.00240 0.85673 D25 3.01587 0.00294 0.00000 -0.05844 -0.05927 2.95660 D26 -0.05500 0.00203 0.00000 -0.03228 -0.03296 -0.08796 D27 -0.76747 -0.00023 0.00000 0.05905 0.06004 -0.70743 D28 2.44485 -0.00114 0.00000 0.08522 0.08635 2.53120 D29 1.14201 0.00076 0.00000 0.00182 0.00150 1.14351 D30 -1.92886 -0.00015 0.00000 0.02798 0.02781 -1.90105 D31 1.57885 0.00234 0.00000 -0.00698 -0.00708 1.57177 D32 -1.49201 0.00143 0.00000 0.01918 0.01923 -1.47278 D33 0.74551 -0.00010 0.00000 -0.07227 -0.07304 0.67247 D34 2.89999 0.00021 0.00000 -0.06808 -0.06905 2.83093 D35 -1.36236 0.00005 0.00000 -0.07157 -0.07228 -1.43464 D36 -3.02182 -0.00328 0.00000 0.04541 0.04566 -2.97617 D37 -0.86735 -0.00296 0.00000 0.04960 0.04964 -0.81770 D38 1.15349 -0.00312 0.00000 0.04611 0.04641 1.19990 D39 -1.16115 0.00228 0.00000 0.00786 0.00779 -1.15336 D40 0.99333 0.00259 0.00000 0.01205 0.01178 1.00510 D41 3.01416 0.00243 0.00000 0.00856 0.00855 3.02271 D42 -1.25693 0.00146 0.00000 0.01570 0.01539 -1.24155 D43 0.89754 0.00177 0.00000 0.01989 0.01937 0.91692 D44 2.91838 0.00161 0.00000 0.01641 0.01614 2.93452 D45 -2.94483 -0.00078 0.00000 -0.01100 -0.01139 -2.95623 D46 -0.99861 -0.00089 0.00000 -0.01692 -0.01727 -1.01588 D47 -0.85647 -0.00065 0.00000 -0.00704 -0.00671 -0.86318 D48 1.08975 -0.00076 0.00000 -0.01295 -0.01259 1.07716 D49 0.00511 0.00005 0.00000 -0.00660 -0.00639 -0.00128 D50 -3.05924 -0.00094 0.00000 0.01370 0.01365 -3.04559 D51 3.07365 0.00097 0.00000 -0.03294 -0.03264 3.04101 D52 0.00930 -0.00002 0.00000 -0.01264 -0.01260 -0.00330 D53 0.73982 -0.00116 0.00000 -0.01436 -0.01449 0.72533 D54 2.78076 -0.00091 0.00000 -0.01891 -0.01905 2.76172 D55 -1.43534 -0.00077 0.00000 -0.02248 -0.02248 -1.45782 D56 -0.02626 -0.00004 0.00000 0.03531 0.03490 0.00864 D57 -2.17677 -0.00011 0.00000 0.02926 0.02903 -2.14773 D58 2.07194 -0.00004 0.00000 0.03161 0.03135 2.10329 D59 -2.12307 -0.00006 0.00000 0.03641 0.03622 -2.08685 D60 2.00960 -0.00013 0.00000 0.03036 0.03036 2.03996 D61 -0.02487 -0.00006 0.00000 0.03271 0.03267 0.00780 D62 2.12502 0.00000 0.00000 0.03960 0.03925 2.16427 D63 -0.02550 -0.00008 0.00000 0.03355 0.03339 0.00790 D64 -2.05997 0.00000 0.00000 0.03590 0.03571 -2.02426 D65 -0.09795 -0.00084 0.00000 0.00544 0.00552 -0.09244 D66 1.81794 -0.00035 0.00000 0.00323 0.00307 1.82101 D67 -2.44747 -0.00036 0.00000 0.00690 0.00689 -2.44058 D68 -0.69842 0.00119 0.00000 -0.03192 -0.03199 -0.73042 D69 1.47632 0.00085 0.00000 -0.02303 -0.02313 1.45318 D70 -2.74084 0.00097 0.00000 -0.02521 -0.02550 -2.76634 D71 0.08923 0.00089 0.00000 -0.00474 -0.00440 0.08483 D72 -1.82794 0.00036 0.00000 -0.00034 -0.00012 -1.82805 D73 2.43362 0.00035 0.00000 0.00049 0.00058 2.43420 D74 0.38643 0.00074 0.00000 -0.00099 -0.00134 0.38509 D75 0.82070 0.00181 0.00000 -0.01479 -0.01488 0.80581 D76 -1.58647 -0.00038 0.00000 0.02307 0.02317 -1.56330 D77 2.25106 0.00309 0.00000 -0.07052 -0.07087 2.18019 D78 1.95620 0.00045 0.00000 -0.00797 -0.00817 1.94803 D79 2.39047 0.00153 0.00000 -0.02177 -0.02172 2.36876 D80 -0.01670 -0.00067 0.00000 0.01609 0.01634 -0.00036 D81 -2.46235 0.00280 0.00000 -0.07750 -0.07770 -2.54005 D82 -1.17026 -0.00022 0.00000 -0.00501 -0.00523 -1.17548 D83 -0.73599 0.00085 0.00000 -0.01880 -0.01877 -0.75476 D84 3.14003 -0.00134 0.00000 0.01906 0.01928 -3.12387 D85 0.69438 0.00213 0.00000 -0.07453 -0.07476 0.61962 D86 1.58408 0.00101 0.00000 0.00953 0.00959 1.59366 D87 0.01303 0.00108 0.00000 -0.00734 -0.00743 0.00560 D88 -3.14060 0.00161 0.00000 -0.00963 -0.00968 3.13291 D89 -0.00319 0.00003 0.00000 0.00821 0.00797 0.00478 D90 0.00910 0.00010 0.00000 0.00583 0.00583 0.01493 D91 -1.89915 -0.00050 0.00000 0.01580 0.01574 -1.88342 D92 1.90892 0.00365 0.00000 0.00351 0.00329 1.91221 D93 -0.01785 -0.00012 0.00000 0.01732 0.01712 -0.00072 D94 -0.00555 -0.00005 0.00000 0.01494 0.01498 0.00943 D95 -1.91380 -0.00065 0.00000 0.02491 0.02489 -1.88892 D96 1.89426 0.00350 0.00000 0.01262 0.01245 1.90671 D97 1.90944 0.00054 0.00000 -0.02555 -0.02594 1.88350 D98 1.92174 0.00060 0.00000 -0.02792 -0.02808 1.89366 D99 0.01348 0.00001 0.00000 -0.01796 -0.01817 -0.00469 D100 -2.46164 0.00416 0.00000 -0.03025 -0.03061 -2.49225 D101 -1.96003 -0.00372 0.00000 0.06771 0.06812 -1.89191 D102 -1.94773 -0.00365 0.00000 0.06533 0.06598 -1.88176 D103 2.42720 -0.00425 0.00000 0.07530 0.07588 2.50308 D104 -0.04792 -0.00010 0.00000 0.06300 0.06344 0.01552 D105 -0.38028 -0.00076 0.00000 -0.00068 -0.00056 -0.38084 D106 -1.95033 -0.00050 0.00000 0.00035 0.00056 -1.94977 D107 1.17207 0.00021 0.00000 0.00321 0.00336 1.17543 D108 -0.80266 -0.00184 0.00000 -0.00316 -0.00319 -0.80586 D109 -2.37271 -0.00158 0.00000 -0.00213 -0.00207 -2.37478 D110 0.74968 -0.00087 0.00000 0.00073 0.00073 0.75041 D111 1.56379 0.00038 0.00000 0.01352 0.01347 1.57725 D112 -0.00626 0.00064 0.00000 0.01456 0.01459 0.00833 D113 3.11613 0.00135 0.00000 0.01741 0.01739 3.13352 D114 -2.21330 -0.00304 0.00000 0.02737 0.02734 -2.18596 D115 2.49984 -0.00278 0.00000 0.02840 0.02846 2.52830 D116 -0.66095 -0.00207 0.00000 0.03126 0.03126 -0.62969 D117 -1.58047 -0.00105 0.00000 -0.01482 -0.01481 -1.59528 D118 -0.00421 -0.00106 0.00000 -0.00451 -0.00443 -0.00863 D119 -3.13065 -0.00162 0.00000 -0.00672 -0.00660 -3.13725 Item Value Threshold Converged? Maximum Force 0.018687 0.000450 NO RMS Force 0.002752 0.000300 NO Maximum Displacement 0.136820 0.001800 NO RMS Displacement 0.023615 0.001200 NO Predicted change in Energy= 4.988815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343947 1.336363 0.103914 2 6 0 1.354561 -1.343411 0.116025 3 6 0 2.400255 -0.687021 -0.601985 4 6 0 2.395760 0.680129 -0.607787 5 1 0 1.218753 2.428754 -0.008322 6 1 0 1.220488 -2.433274 0.000218 7 1 0 3.113652 -1.274274 -1.196605 8 1 0 3.107073 1.267283 -1.204880 9 6 0 0.951036 0.762140 1.425365 10 1 0 1.680985 1.133668 2.197221 11 1 0 -0.055436 1.154264 1.730762 12 6 0 0.950844 -0.761615 1.429485 13 1 0 -0.058812 -1.150178 1.729240 14 1 0 1.674645 -1.129634 2.209011 15 6 0 -1.413662 -1.139684 -0.254667 16 6 0 -0.253480 -0.720428 -1.082769 17 6 0 -0.249475 0.727153 -1.075669 18 6 0 -1.413909 1.141141 -0.247027 19 8 0 -2.082632 -0.000489 0.232917 20 1 0 0.028385 -1.322026 -1.954623 21 1 0 0.023527 1.331322 -1.950174 22 8 0 -1.877943 -2.215830 0.089415 23 8 0 -1.880117 2.215541 0.099587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.679822 0.000000 3 C 2.389176 1.428238 0.000000 4 C 1.429501 2.388035 1.367169 0.000000 5 H 1.105255 3.776656 3.384735 2.191437 0.000000 6 H 3.773083 1.104169 2.191780 3.382929 4.862036 7 H 3.411544 2.195947 1.098806 2.163738 4.326092 8 H 2.196891 3.410544 2.163880 1.098743 2.519230 9 C 1.493433 2.512080 2.882785 2.495528 2.214663 10 H 2.129932 3.251745 3.415817 2.929961 2.599101 11 H 2.153617 3.291480 3.855185 3.420816 2.504456 12 C 2.512604 1.492196 2.496643 2.883901 3.509632 13 H 3.285164 2.153468 3.419961 3.851836 4.178522 14 H 3.259131 2.128084 2.936683 3.424850 4.217408 15 C 3.723411 2.800352 3.856357 4.236520 4.441176 16 C 2.861884 2.100240 2.697142 3.034080 3.638579 17 C 2.074017 2.877551 3.040614 2.686707 2.488045 18 C 2.786941 3.737544 4.244528 3.854382 2.940380 19 O 3.680388 3.692072 4.611362 4.607171 4.105918 20 H 3.610444 2.459020 2.803324 3.380392 4.390149 21 H 2.441887 3.632496 3.397080 2.802417 2.530555 22 O 4.795712 3.348268 4.595461 5.209338 5.583120 23 O 3.341790 4.809319 5.219066 4.597933 3.108070 6 7 8 9 10 6 H 0.000000 7 H 2.521852 0.000000 8 H 4.324995 2.541578 0.000000 9 C 3.509176 3.962148 3.438292 0.000000 10 H 4.214493 4.400996 3.691323 1.125442 0.000000 11 H 4.182486 4.950797 4.316507 1.122503 1.798101 12 C 2.215842 3.440481 3.963033 1.523761 2.171318 13 H 2.504489 4.317465 4.947323 2.183825 2.908926 14 H 2.604708 3.699983 4.410409 2.171755 2.263342 15 C 2.945689 4.626222 5.208976 3.468607 4.555955 16 C 2.505849 3.414276 3.906306 3.152713 4.235347 17 C 3.647824 3.915477 3.402183 2.774459 3.821484 18 C 4.447204 5.218692 4.623059 2.921216 3.943701 19 O 4.108916 5.537818 5.532409 3.347637 4.394271 20 H 2.545070 3.177380 4.092059 4.076683 5.098953 21 H 4.405556 4.111674 3.172983 3.546619 4.470695 22 O 3.107331 5.239885 6.217528 4.319281 5.322401 23 O 5.588837 6.228696 5.241459 3.447533 4.272232 11 12 13 14 15 11 H 0.000000 12 C 2.184939 0.000000 13 H 2.304444 1.122604 0.000000 14 H 2.904839 1.125606 1.798743 0.000000 15 C 3.323989 2.927488 2.402419 3.950627 0.000000 16 C 3.386687 2.786307 2.851311 3.836786 1.485782 17 C 2.845370 3.151664 3.380567 4.235447 2.348287 18 C 2.399432 3.467453 3.315428 4.552770 2.280838 19 O 2.772457 3.348591 2.767058 4.392841 1.408200 20 H 4.440844 3.552066 3.688900 4.481409 2.236648 21 H 3.686038 4.081959 4.438773 5.106987 3.323571 22 O 4.168103 3.451457 2.670932 4.277077 1.221490 23 O 2.667677 4.318150 4.159444 5.317537 3.405967 16 17 18 19 20 16 C 0.000000 17 C 1.447604 0.000000 18 C 2.347446 1.487932 0.000000 19 O 2.365405 2.366923 1.407429 0.000000 20 H 1.096128 2.246975 3.326152 3.314843 0.000000 21 H 2.244728 1.097411 2.236761 3.312932 2.653356 22 O 2.499824 3.559561 3.405551 2.229400 2.934461 23 O 3.558627 2.501103 1.221403 2.229255 4.514038 21 22 23 21 H 0.000000 22 O 4.511961 0.000000 23 O 2.933807 4.431383 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 -1.322422 -1.341583 0.093063 2 6 0 -1.342829 1.338123 0.107325 3 6 0 -2.381746 0.678560 -0.617582 4 6 0 -2.372257 -0.688559 -0.624488 5 1 0 -1.192585 -2.433418 -0.019313 6 1 0 -1.212007 2.428563 -0.006763 7 1 0 -3.093636 1.263729 -1.216050 8 1 0 -3.077788 -1.277779 -1.226386 9 6 0 -0.939647 -0.767063 1.417356 10 1 0 -1.672928 -1.141888 2.184445 11 1 0 0.066363 -1.155798 1.728553 12 6 0 -0.945006 0.756679 1.422737 13 1 0 0.061390 1.148641 1.728957 14 1 0 -1.674870 1.121412 2.198145 15 6 0 1.428319 1.144739 -0.246671 16 6 0 0.274728 0.721987 -1.082169 17 6 0 0.275930 -0.725604 -1.076291 18 6 0 1.436793 -1.136076 -0.240916 19 8 0 2.098437 0.007561 0.244036 20 1 0 -0.004006 1.323300 -1.955226 21 1 0 0.010449 -1.330016 -1.952941 22 8 0 1.886591 2.222267 0.101122 23 8 0 1.904776 -2.209074 0.107643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386508 0.8743938 0.6684545 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 470.4152672215 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) = -0.553014896588E-01 A.U. after 18 cycles Convg = 0.9607D-08 -V/T = 0.9988 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=2.46D-01 Max=4.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.56D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.21D-03 Max=9.90D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.17D-03 Max=3.18D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.52D-04 Max=6.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.27D-05 Max=9.20D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.32D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.94D-06 Max=1.91D-05 LinEq1: Iter= 8 NonCon= 48 RMS=2.87D-07 Max=3.43D-06 LinEq1: Iter= 9 NonCon= 7 RMS=5.30D-08 Max=9.46D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.70D-09 Max=1.07D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.56D-09 Max=1.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.20 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 -0.026141106 -0.005214342 -0.017786058 2 6 -0.026047376 0.005811587 -0.018231839 3 6 -0.000725996 -0.001108729 -0.000526319 4 6 -0.000446951 0.001088558 -0.000416009 5 1 0.000733873 -0.001628127 0.000775762 6 1 0.000762538 0.001237554 0.000845394 7 1 -0.000509897 -0.000058040 -0.000334494 8 1 -0.000547553 0.000042015 -0.000394529 9 6 0.002136865 -0.000222375 0.001256188 10 1 0.000131317 0.000012244 -0.000148585 11 1 -0.000727987 -0.000325243 0.000379509 12 6 0.001979212 0.000311128 0.001410238 13 1 -0.000677365 0.000135686 0.000318586 14 1 0.000048570 0.000019439 -0.000077389 15 6 -0.001217278 -0.000720261 -0.001258939 16 6 0.026962054 -0.009032979 0.017430064 17 6 0.026960003 0.009027309 0.016755527 18 6 -0.001122102 0.000723397 -0.001159058 19 8 0.000504781 0.000029295 0.000287084 20 1 -0.000781214 0.001405584 0.000564187 21 1 -0.001006767 -0.001534945 0.000750918 22 8 -0.000165184 -0.000051089 -0.000207925 23 8 -0.000102436 0.000052337 -0.000232314 ------------------------------------------------------------------- Cartesian Forces: Max 0.026962054 RMS 0.007904906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014004089 RMS 0.002073143 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 --- -0.03641 0.00015 0.00098 0.00277 0.00564 Eigenvalues --- 0.00750 0.00916 0.00981 0.01116 0.01150 Eigenvalues --- 0.01244 0.01460 0.01494 0.01654 0.01767 Eigenvalues --- 0.02000 0.02089 0.02263 0.02302 0.02764 Eigenvalues --- 0.02921 0.03097 0.03363 0.03540 0.03761 Eigenvalues --- 0.04964 0.05079 0.05304 0.05918 0.06555 Eigenvalues --- 0.06933 0.07561 0.08336 0.09862 0.10857 Eigenvalues --- 0.11098 0.11600 0.11897 0.15070 0.19379 Eigenvalues --- 0.24677 0.25817 0.26119 0.27763 0.28556 Eigenvalues --- 0.28599 0.29408 0.29571 0.31717 0.31947 Eigenvalues --- 0.33913 0.34853 0.35060 0.36567 0.36629 Eigenvalues --- 0.37515 0.39064 0.46301 0.48917 0.55901 Eigenvalues --- 0.66772 1.17062 1.17940 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 0.42314 0.40764 0.23195 0.22321 0.21112 R10 D100 D103 D114 D77 1 0.20304 -0.14255 0.14067 0.13003 -0.12690 RFO step: Lambda0=1.412612785D-02 Lambda=-5.25623407D-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)= 0.03228702 RMS(Int)= 0.00145520 Iteration 2 RMS(Cart)= 0.00149407 RMS(Int)= 0.00062226 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00062226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70137 -0.00093 0.00000 -0.04265 -0.04195 2.65942 R2 2.08863 0.00133 0.00000 -0.00429 -0.00387 2.08476 R3 2.82218 0.00141 0.00000 -0.00766 -0.00797 2.81421 R4 3.91932 -0.01392 0.00000 0.14571 0.14494 4.06426 R5 4.61450 -0.00833 0.00000 0.00792 0.00787 4.62237 R6 2.69898 -0.00104 0.00000 -0.03987 -0.03948 2.65950 R7 2.08658 0.00158 0.00000 -0.00173 -0.00134 2.08524 R8 2.81984 0.00149 0.00000 -0.00473 -0.00532 2.81452 R9 3.96888 -0.01400 0.00000 0.09148 0.09108 4.05995 R10 4.64688 -0.00839 0.00000 -0.02663 -0.02673 4.62015 R11 2.58357 -0.00012 0.00000 0.02883 0.02999 2.61356 R12 2.07644 -0.00012 0.00000 0.00126 0.00126 2.07770 R13 2.07632 -0.00012 0.00000 0.00137 0.00137 2.07769 R14 4.70172 -0.00665 0.00000 0.09695 0.09650 4.79823 R15 4.73537 -0.00659 0.00000 0.06176 0.06133 4.79669 R16 2.12678 -0.00001 0.00000 0.00161 0.00161 2.12839 R17 2.12122 -0.00046 0.00000 0.00183 0.00182 2.12304 R18 2.87949 0.00082 0.00000 -0.00234 -0.00264 2.87685 R19 4.53427 -0.00198 0.00000 0.01299 0.01360 4.54787 R20 2.12141 -0.00046 0.00000 0.00166 0.00165 2.12307 R21 2.12709 -0.00003 0.00000 0.00122 0.00122 2.12831 R22 4.53991 -0.00198 0.00000 0.00475 0.00534 4.54525 R23 2.80772 0.00103 0.00000 0.00102 0.00121 2.80893 R24 2.66111 -0.00016 0.00000 0.00197 0.00180 2.66292 R25 2.30828 0.00005 0.00000 -0.00058 -0.00058 2.30770 R26 2.73558 0.00145 0.00000 -0.04553 -0.04623 2.68935 R27 2.07138 0.00218 0.00000 -0.00501 -0.00477 2.06661 R28 2.81178 0.00099 0.00000 -0.00334 -0.00304 2.80874 R29 2.07381 0.00198 0.00000 -0.00779 -0.00744 2.06637 R30 2.65966 -0.00017 0.00000 0.00347 0.00337 2.66303 R31 2.30812 0.00002 0.00000 -0.00041 -0.00041 2.30771 A1 2.07889 -0.00086 0.00000 0.02066 0.01846 2.09735 A2 2.04610 0.00028 0.00000 0.03610 0.03340 2.07950 A3 1.71862 -0.00221 0.00000 -0.07378 -0.07278 1.64585 A4 1.54892 -0.00247 0.00000 -0.07214 -0.07094 1.47798 A5 2.02648 -0.00071 0.00000 0.00146 -0.00030 2.02618 A6 1.42566 0.00170 0.00000 -0.01428 -0.01318 1.41248 A7 1.76010 0.00171 0.00000 -0.01612 -0.01547 1.74464 A8 2.21587 0.00295 0.00000 -0.01531 -0.01571 2.20016 A9 2.08266 -0.00083 0.00000 0.01562 0.01465 2.09731 A10 2.05038 0.00030 0.00000 0.03127 0.02922 2.07959 A11 1.70853 -0.00219 0.00000 -0.06430 -0.06360 1.64493 A12 1.53833 -0.00250 0.00000 -0.06491 -0.06385 1.47448 A13 2.03120 -0.00071 0.00000 -0.00499 -0.00581 2.02539 A14 1.42506 0.00172 0.00000 -0.01020 -0.00947 1.41560 A15 1.75140 0.00170 0.00000 -0.00588 -0.00523 1.74616 A16 2.20421 0.00299 0.00000 -0.00157 -0.00171 2.20249 A17 2.04800 0.00010 0.00000 0.01102 0.01003 2.05803 A18 2.09645 -0.00027 0.00000 0.00589 0.00593 2.10238 A19 2.13445 0.00022 0.00000 -0.02077 -0.02066 2.11379 A20 2.04808 0.00005 0.00000 0.01059 0.00987 2.05794 A21 2.09622 -0.00023 0.00000 0.00637 0.00620 2.10242 A22 2.13478 0.00023 0.00000 -0.02098 -0.02105 2.11373 A23 1.88523 0.00024 0.00000 -0.00926 -0.00897 1.87626 A24 1.92018 0.00005 0.00000 0.00322 0.00315 1.92333 A25 1.96809 -0.00048 0.00000 0.00976 0.00936 1.97745 A26 1.85421 -0.00024 0.00000 -0.00033 -0.00019 1.85402 A27 1.90535 0.00006 0.00000 -0.00118 -0.00130 1.90405 A28 1.92674 0.00038 0.00000 -0.00301 -0.00284 1.92390 A29 1.85612 -0.00260 0.00000 0.00577 0.00548 1.86160 A30 1.96869 -0.00053 0.00000 0.00946 0.00890 1.97759 A31 1.92135 0.00002 0.00000 0.00153 0.00153 1.92287 A32 1.88403 0.00029 0.00000 -0.00754 -0.00733 1.87670 A33 1.92512 0.00047 0.00000 -0.00126 -0.00094 1.92419 A34 1.90577 0.00003 0.00000 -0.00190 -0.00194 1.90382 A35 1.85485 -0.00028 0.00000 -0.00111 -0.00103 1.85382 A36 1.86001 -0.00260 0.00000 0.00271 0.00245 1.86246 A37 1.59192 -0.00004 0.00000 0.01897 0.01922 1.61114 A38 1.55631 -0.00024 0.00000 -0.01265 -0.01265 1.54366 A39 1.54868 0.00059 0.00000 -0.00396 -0.00421 1.54448 A40 1.91310 0.00033 0.00000 -0.00623 -0.00617 1.90693 A41 2.34956 -0.00034 0.00000 0.00298 0.00289 2.35245 A42 2.02041 0.00001 0.00000 0.00334 0.00335 2.02375 A43 1.76810 0.00032 0.00000 -0.02591 -0.02600 1.74210 A44 1.86680 0.00082 0.00000 0.00648 0.00611 1.87291 A45 1.59635 -0.00001 0.00000 -0.02711 -0.02734 1.56901 A46 2.31826 0.00166 0.00000 0.00061 0.00037 2.31863 A47 1.38711 0.00087 0.00000 -0.04967 -0.04858 1.33853 A48 1.85626 -0.00039 0.00000 0.00674 0.00690 1.86316 A49 2.08201 -0.00111 0.00000 0.01718 0.01479 2.09680 A50 2.15558 -0.00042 0.00000 0.02877 0.02728 2.18286 A51 1.87407 0.00080 0.00000 -0.00155 -0.00195 1.87212 A52 1.77499 0.00029 0.00000 -0.03022 -0.03017 1.74482 A53 2.32903 0.00159 0.00000 -0.01117 -0.01136 2.31766 A54 1.60342 0.00000 0.00000 -0.02937 -0.02967 1.57375 A55 1.38832 0.00089 0.00000 -0.05402 -0.05261 1.33571 A56 1.85333 -0.00040 0.00000 0.00991 0.00972 1.86305 A57 2.14995 -0.00039 0.00000 0.03551 0.03336 2.18330 A58 2.07750 -0.00118 0.00000 0.02190 0.01849 2.09599 A59 1.58829 -0.00002 0.00000 0.02218 0.02241 1.61070 A60 1.56315 -0.00023 0.00000 -0.01304 -0.01292 1.55023 A61 1.54817 0.00057 0.00000 -0.00754 -0.00784 1.54033 A62 1.91353 0.00036 0.00000 -0.00672 -0.00647 1.90705 A63 2.34829 -0.00038 0.00000 0.00434 0.00414 2.35244 A64 2.02126 0.00003 0.00000 0.00245 0.00238 2.02365 A65 1.88852 0.00010 0.00000 -0.00366 -0.00396 1.88456 D1 -2.97789 -0.00227 0.00000 0.02996 0.03095 -2.94694 D2 0.06868 -0.00172 0.00000 -0.01757 -0.01687 0.05181 D3 0.71263 0.00041 0.00000 -0.08138 -0.08241 0.63022 D4 -2.52399 0.00095 0.00000 -0.12892 -0.13023 -2.65422 D5 -1.15303 -0.00038 0.00000 -0.03081 -0.03046 -1.18349 D6 1.89354 0.00016 0.00000 -0.07835 -0.07828 1.81525 D7 -1.58581 -0.00161 0.00000 -0.03012 -0.02987 -1.61568 D8 1.46075 -0.00107 0.00000 -0.07766 -0.07769 1.38306 D9 1.42152 -0.00025 0.00000 0.07949 0.08010 1.50162 D10 -2.84478 -0.00038 0.00000 0.07565 0.07655 -2.76823 D11 -0.68551 -0.00018 0.00000 0.08115 0.08202 -0.60349 D12 -1.18761 0.00241 0.00000 -0.03413 -0.03411 -1.22172 D13 0.82928 0.00228 0.00000 -0.03798 -0.03767 0.79161 D14 2.98855 0.00247 0.00000 -0.03247 -0.03220 2.95635 D15 -3.02031 -0.00175 0.00000 -0.00436 -0.00429 -3.02460 D16 -1.00342 -0.00188 0.00000 -0.00820 -0.00785 -1.01127 D17 1.15585 -0.00169 0.00000 -0.00270 -0.00237 1.15347 D18 -2.92639 -0.00121 0.00000 -0.00582 -0.00601 -2.93241 D19 -0.90950 -0.00134 0.00000 -0.00967 -0.00957 -0.91907 D20 1.24976 -0.00115 0.00000 -0.00416 -0.00410 1.24567 D21 1.00825 0.00063 0.00000 0.01890 0.01851 1.02676 D22 2.95066 0.00059 0.00000 0.01671 0.01620 2.96686 D23 -1.08568 0.00053 0.00000 0.00796 0.00751 -1.07817 D24 0.85673 0.00049 0.00000 0.00577 0.00520 0.86193 D25 2.95660 0.00233 0.00000 -0.00627 -0.00694 2.94965 D26 -0.08796 0.00174 0.00000 0.03853 0.03804 -0.04992 D27 -0.70743 -0.00039 0.00000 0.07712 0.07783 -0.62959 D28 2.53120 -0.00098 0.00000 0.12192 0.12281 2.65402 D29 1.14351 0.00041 0.00000 0.04210 0.04186 1.18537 D30 -1.90105 -0.00018 0.00000 0.08690 0.08684 -1.81420 D31 1.57177 0.00167 0.00000 0.04519 0.04511 1.61688 D32 -1.47278 0.00108 0.00000 0.08999 0.09009 -1.38270 D33 0.67247 0.00017 0.00000 -0.07016 -0.07081 0.60166 D34 2.83093 0.00041 0.00000 -0.06385 -0.06441 2.76652 D35 -1.43464 0.00026 0.00000 -0.06858 -0.06892 -1.50356 D36 -2.97617 -0.00252 0.00000 0.01654 0.01615 -2.96001 D37 -0.81770 -0.00227 0.00000 0.02286 0.02255 -0.79515 D38 1.19990 -0.00243 0.00000 0.01813 0.01805 1.21795 D39 -1.15336 0.00164 0.00000 -0.00145 -0.00181 -1.15517 D40 1.00510 0.00189 0.00000 0.00487 0.00460 1.00970 D41 3.02271 0.00173 0.00000 0.00014 0.00009 3.02280 D42 -1.24155 0.00114 0.00000 -0.00273 -0.00274 -1.24429 D43 0.91692 0.00139 0.00000 0.00358 0.00366 0.92058 D44 2.93452 0.00123 0.00000 -0.00114 -0.00085 2.93368 D45 -2.95623 -0.00060 0.00000 -0.01714 -0.01615 -2.97238 D46 -1.01588 -0.00062 0.00000 -0.01807 -0.01712 -1.03301 D47 -0.86318 -0.00047 0.00000 -0.00453 -0.00410 -0.86729 D48 1.07716 -0.00049 0.00000 -0.00546 -0.00507 1.07209 D49 -0.00128 -0.00001 0.00000 0.00140 0.00133 0.00005 D50 -3.04559 -0.00054 0.00000 0.04841 0.04786 -2.99773 D51 3.04101 0.00057 0.00000 -0.04281 -0.04236 2.99865 D52 -0.00330 0.00004 0.00000 0.00421 0.00418 0.00087 D53 0.72533 -0.00095 0.00000 0.01807 0.01780 0.74313 D54 2.76172 -0.00077 0.00000 0.00861 0.00872 2.77044 D55 -1.45782 -0.00064 0.00000 0.00542 0.00557 -1.45225 D56 0.00864 0.00001 0.00000 -0.00769 -0.00753 0.00111 D57 -2.14773 0.00001 0.00000 -0.01558 -0.01530 -2.16304 D58 2.10329 0.00006 0.00000 -0.01241 -0.01239 2.09090 D59 -2.08685 -0.00002 0.00000 -0.00149 -0.00134 -2.08819 D60 2.03996 -0.00002 0.00000 -0.00938 -0.00911 2.03085 D61 0.00780 0.00002 0.00000 -0.00621 -0.00620 0.00161 D62 2.16427 0.00002 0.00000 0.00132 0.00127 2.16554 D63 0.00790 0.00002 0.00000 -0.00657 -0.00650 0.00139 D64 -2.02426 0.00007 0.00000 -0.00339 -0.00359 -2.02785 D65 -0.09244 -0.00060 0.00000 0.01011 0.00982 -0.08262 D66 1.82101 -0.00025 0.00000 0.00314 0.00291 1.82392 D67 -2.44058 -0.00022 0.00000 0.00611 0.00598 -2.43459 D68 -0.73042 0.00094 0.00000 -0.00680 -0.00645 -0.73687 D69 1.45318 0.00061 0.00000 0.00550 0.00539 1.45857 D70 -2.76634 0.00074 0.00000 0.00193 0.00199 -2.76435 D71 0.08483 0.00063 0.00000 -0.01065 -0.01054 0.07429 D72 -1.82805 0.00031 0.00000 -0.00405 -0.00383 -1.83189 D73 2.43420 0.00030 0.00000 -0.00789 -0.00780 2.42640 D74 0.38509 0.00059 0.00000 0.00194 0.00159 0.38668 D75 0.80581 0.00138 0.00000 -0.00632 -0.00635 0.79946 D76 -1.56330 -0.00030 0.00000 0.00285 0.00296 -1.56034 D77 2.18019 0.00247 0.00000 -0.08027 -0.08042 2.09977 D78 1.94803 0.00033 0.00000 -0.00485 -0.00522 1.94281 D79 2.36876 0.00112 0.00000 -0.01310 -0.01316 2.35559 D80 -0.00036 -0.00057 0.00000 -0.00394 -0.00385 -0.00421 D81 -2.54005 0.00220 0.00000 -0.08706 -0.08723 -2.62728 D82 -1.17548 -0.00019 0.00000 -0.01126 -0.01159 -1.18707 D83 -0.75476 0.00060 0.00000 -0.01951 -0.01953 -0.77429 D84 -3.12387 -0.00109 0.00000 -0.01034 -0.01022 -3.13410 D85 0.61962 0.00169 0.00000 -0.09346 -0.09360 0.52602 D86 1.59366 0.00076 0.00000 0.01627 0.01636 1.61002 D87 0.00560 0.00090 0.00000 0.00058 0.00036 0.00596 D88 3.13291 0.00130 0.00000 0.00566 0.00541 3.13831 D89 0.00478 -0.00001 0.00000 -0.00132 -0.00124 0.00353 D90 0.01493 0.00006 0.00000 -0.01149 -0.01152 0.00341 D91 -1.88342 -0.00050 0.00000 0.02910 0.02939 -1.85403 D92 1.91221 0.00272 0.00000 -0.07171 -0.07234 1.83987 D93 -0.00072 -0.00006 0.00000 0.00795 0.00804 0.00731 D94 0.00943 0.00001 0.00000 -0.00222 -0.00224 0.00719 D95 -1.88892 -0.00055 0.00000 0.03836 0.03866 -1.85025 D96 1.90671 0.00267 0.00000 -0.06244 -0.06306 1.84365 D97 1.88350 0.00052 0.00000 -0.02496 -0.02509 1.85841 D98 1.89366 0.00060 0.00000 -0.03513 -0.03537 1.85829 D99 -0.00469 0.00004 0.00000 0.00546 0.00554 0.00084 D100 -2.49225 0.00325 0.00000 -0.09535 -0.09619 -2.58844 D101 -1.89191 -0.00270 0.00000 0.05707 0.05758 -1.83433 D102 -1.88176 -0.00262 0.00000 0.04689 0.04730 -1.83445 D103 2.50308 -0.00318 0.00000 0.08748 0.08821 2.59129 D104 0.01552 0.00003 0.00000 -0.01333 -0.01352 0.00200 D105 -0.38084 -0.00059 0.00000 -0.00107 -0.00063 -0.38147 D106 -1.94977 -0.00035 0.00000 0.00497 0.00535 -1.94442 D107 1.17543 0.00018 0.00000 0.01019 0.01057 1.18600 D108 -0.80586 -0.00134 0.00000 0.01077 0.01085 -0.79501 D109 -2.37478 -0.00110 0.00000 0.01681 0.01682 -2.35796 D110 0.75041 -0.00057 0.00000 0.02204 0.02205 0.77246 D111 1.57725 0.00027 0.00000 -0.01141 -0.01153 1.56573 D112 0.00833 0.00051 0.00000 -0.00537 -0.00555 0.00278 D113 3.13352 0.00104 0.00000 -0.00015 -0.00033 3.13320 D114 -2.18596 -0.00245 0.00000 0.09072 0.09094 -2.09501 D115 2.52830 -0.00220 0.00000 0.09676 0.09692 2.62522 D116 -0.62969 -0.00167 0.00000 0.10198 0.10214 -0.52754 D117 -1.59528 -0.00077 0.00000 -0.01590 -0.01603 -1.61131 D118 -0.00863 -0.00088 0.00000 0.00302 0.00321 -0.00542 D119 -3.13725 -0.00129 0.00000 -0.00116 -0.00095 -3.13820 Item Value Threshold Converged? Maximum Force 0.014004 0.000450 NO RMS Force 0.002073 0.000300 NO Maximum Displacement 0.185861 0.001800 NO RMS Displacement 0.032371 0.001200 NO Predicted change in Energy= 5.132683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380305 1.350743 0.147738 2 6 0 1.376426 -1.349960 0.149497 3 6 0 2.361116 -0.692980 -0.611676 4 6 0 2.363093 0.690057 -0.612606 5 1 0 1.227950 2.437317 0.032816 6 1 0 1.222779 -2.436946 0.037781 7 1 0 3.015299 -1.262469 -1.287374 8 1 0 3.018330 1.256707 -1.289661 9 6 0 0.952276 0.763198 1.447483 10 1 0 1.666654 1.130610 2.236919 11 1 0 -0.061137 1.153858 1.734800 12 6 0 0.949262 -0.759164 1.448246 13 1 0 -0.065996 -1.145825 1.734512 14 1 0 1.660942 -1.128358 2.239229 15 6 0 -1.397722 -1.141499 -0.268409 16 6 0 -0.246718 -0.711223 -1.104773 17 6 0 -0.248126 0.711918 -1.103536 18 6 0 -1.399229 1.138280 -0.265485 19 8 0 -2.065763 -0.002716 0.224148 20 1 0 0.095218 -1.338506 -1.932761 21 1 0 0.090762 1.341632 -1.930761 22 8 0 -1.857149 -2.220124 0.073325 23 8 0 -1.860124 2.215342 0.079200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.700706 0.000000 3 C 2.390711 1.407345 0.000000 4 C 1.407303 2.390812 1.383038 0.000000 5 H 1.103205 3.791981 3.390898 2.181292 0.000000 6 H 3.792557 1.103461 2.181519 3.391381 4.874268 7 H 3.400239 2.181320 1.099473 2.166343 4.315777 8 H 2.181303 3.400255 2.166304 1.099468 2.519573 9 C 1.489213 2.515970 2.888843 2.497943 2.209062 10 H 2.120172 3.254964 3.452861 2.966295 2.599618 11 H 2.152971 3.293763 3.845005 3.406217 2.491136 12 C 2.515716 1.489382 2.498197 2.888992 3.506936 13 H 3.292794 2.152795 3.405956 3.844464 4.172406 14 H 3.255615 2.120622 2.967735 3.454361 4.215421 15 C 3.755247 2.813183 3.801034 4.197237 4.448911 16 C 2.909930 2.148435 2.654105 3.002820 3.658149 17 C 2.150714 2.908711 3.003966 2.657058 2.539113 18 C 2.818102 3.750707 4.196850 3.804794 2.945937 19 O 3.703117 3.697202 4.557666 4.560138 4.103524 20 H 3.634830 2.444877 2.701160 3.316797 4.404931 21 H 2.446051 3.636629 3.321767 2.706580 2.519794 22 O 4.820553 3.349477 4.538188 5.172050 5.586701 23 O 3.354491 4.815763 5.172476 4.543199 3.096389 6 7 8 9 10 6 H 0.000000 7 H 2.519635 0.000000 8 H 4.316153 2.519178 0.000000 9 C 3.507328 3.979803 3.464692 0.000000 10 H 4.214343 4.468368 3.778848 1.126293 0.000000 11 H 4.173989 4.943342 4.317529 1.123465 1.799424 12 C 2.208885 3.464887 3.980065 1.522365 2.169771 13 H 2.491351 4.317381 4.942757 2.182575 2.904591 14 H 2.598223 3.780105 4.470358 2.169573 2.258976 15 C 2.939212 4.530748 5.127949 3.477736 4.563940 16 C 2.538302 3.313302 3.816736 3.182062 4.268518 17 C 3.658075 3.818631 3.316802 2.819804 3.873025 18 C 4.444000 5.127953 4.536274 2.933347 3.957489 19 O 4.095695 5.448749 5.452134 3.345405 4.389375 20 H 2.522103 2.991518 3.961476 4.071580 5.094328 21 H 4.408432 3.968401 2.998146 3.534025 4.460664 22 O 3.087756 5.148724 6.141366 4.322197 5.322194 23 O 5.581200 6.142674 5.156751 3.448263 4.274407 11 12 13 14 15 11 H 0.000000 12 C 2.182355 0.000000 13 H 2.299688 1.123478 0.000000 14 H 2.903190 1.126253 1.799267 0.000000 15 C 3.326855 2.932817 2.405245 3.955230 0.000000 16 C 3.402373 2.819676 2.878034 3.872405 1.486423 17 C 2.878615 3.179531 3.396895 4.266759 2.335415 18 C 2.406630 3.471682 3.315815 4.558057 2.279781 19 O 2.763740 3.340809 2.754444 4.383600 1.409154 20 H 4.437041 3.535002 3.675868 4.461071 2.244493 21 H 3.673510 4.070388 4.432408 5.094618 3.338403 22 O 4.167722 3.449747 2.668686 4.273179 1.221183 23 O 2.665354 4.314467 4.154082 5.314505 3.406322 16 17 18 19 20 16 C 0.000000 17 C 1.423142 0.000000 18 C 2.335240 1.486321 0.000000 19 O 2.361554 2.361620 1.409213 0.000000 20 H 1.093604 2.238245 3.338810 3.332631 0.000000 21 H 2.238383 1.093474 2.243785 3.331892 2.680142 22 O 2.501636 3.545536 3.406370 2.232300 2.934854 23 O 3.545371 2.501537 1.221186 2.232282 4.527824 21 22 23 21 H 0.000000 22 O 4.527341 0.000000 23 O 2.934156 4.435471 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 1.361637 1.349454 0.124994 2 6 0 1.353611 -1.351232 0.131548 3 6 0 2.327470 -0.697118 -0.645854 4 6 0 2.331570 0.685910 -0.649240 5 1 0 1.209208 2.436066 0.010528 6 1 0 1.196582 -2.438167 0.024120 7 1 0 2.970284 -1.268802 -1.330551 8 1 0 2.977172 1.250358 -1.337302 9 6 0 0.952778 0.764832 1.432208 10 1 0 1.679802 1.132486 2.209899 11 1 0 -0.055483 1.157581 1.734417 12 6 0 0.947423 -0.757520 1.435687 13 1 0 -0.063900 -1.142089 1.738236 14 1 0 1.670635 -1.126463 2.216258 15 6 0 -1.426321 -1.139132 -0.243935 16 6 0 -0.287677 -0.712114 -1.098685 17 6 0 -0.286867 0.711028 -1.099922 18 6 0 -1.424259 1.140648 -0.244986 19 8 0 -2.084932 0.001549 0.256857 20 1 0 0.040491 -1.341365 -1.930742 21 1 0 0.040208 1.338776 -1.933373 22 8 0 -1.882094 -2.216441 0.106727 23 8 0 -1.878124 2.219028 0.104869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250082 0.8806795 0.6747475 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 470.6148085543 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) = -0.506225658395E-01 A.U. after 19 cycles Convg = 0.5016D-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=2.60D-01 Max=5.00D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.00D-02 Max=3.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.89D-03 Max=1.24D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-03 Max=5.07D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.96D-04 Max=6.09D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.26D-05 Max=1.11D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.61D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.18D-06 Max=2.20D-05 LinEq1: Iter= 8 NonCon= 55 RMS=3.00D-07 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.07D-08 Max=5.83D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.10D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=3.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.62 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 -0.008006108 -0.002258751 -0.008443755 2 6 -0.007904347 0.002120309 -0.008324464 3 6 -0.001052417 -0.004549367 0.001337774 4 6 -0.001206499 0.004574567 0.001228308 5 1 0.000600874 -0.000654919 0.000388576 6 1 0.000589461 0.000800723 0.000342688 7 1 -0.000393285 -0.000022646 -0.000214283 8 1 -0.000376971 0.000027249 -0.000195432 9 6 0.000945149 -0.000091888 0.000918245 10 1 -0.000014583 0.000026191 -0.000053319 11 1 -0.000334338 -0.000155398 0.000191258 12 6 0.000975343 0.000062289 0.000874064 13 1 -0.000339631 0.000193933 0.000213388 14 1 0.000014645 -0.000049777 -0.000076335 15 6 -0.000843974 -0.000822031 0.000158669 16 6 0.008912698 -0.001555625 0.005650334 17 6 0.008962451 0.001487039 0.005666549 18 6 -0.000838690 0.000855653 0.000180716 19 8 0.000303093 -0.000004053 0.000177393 20 1 0.000040375 0.000341309 0.000411352 21 1 0.000170374 -0.000325331 0.000385056 22 8 -0.000098495 0.000235683 -0.000417003 23 8 -0.000105125 -0.000235162 -0.000399781 ------------------------------------------------------------------- Cartesian Forces: Max 0.008962451 RMS 0.002856467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004650145 RMS 0.000775035 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 --- -0.04847 0.00078 0.00250 0.00395 0.00563 Eigenvalues --- 0.00743 0.00856 0.00985 0.01080 0.01113 Eigenvalues --- 0.01140 0.01375 0.01441 0.01553 0.01703 Eigenvalues --- 0.01933 0.02128 0.02249 0.02262 0.02732 Eigenvalues --- 0.02744 0.03074 0.03406 0.03485 0.03690 Eigenvalues --- 0.05018 0.05033 0.05340 0.05915 0.06624 Eigenvalues --- 0.06982 0.07625 0.08351 0.09694 0.10935 Eigenvalues --- 0.11161 0.11687 0.11866 0.14981 0.19602 Eigenvalues --- 0.25122 0.26205 0.26677 0.27991 0.28711 Eigenvalues --- 0.28992 0.29951 0.30130 0.31965 0.32389 Eigenvalues --- 0.34175 0.35030 0.35152 0.36604 0.36656 Eigenvalues --- 0.37073 0.38757 0.48781 0.50277 0.56196 Eigenvalues --- 0.66435 1.16966 1.17854 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 0.40961 0.40886 0.22918 0.22868 0.19550 R5 D100 D103 D77 D114 1 0.19503 -0.14189 0.14157 -0.13066 0.13036 RFO step: Lambda0=1.292858608D-03 Lambda=-8.92589529D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01600538 RMS(Int)= 0.00031509 Iteration 2 RMS(Cart)= 0.00030394 RMS(Int)= 0.00011209 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65942 -0.00241 0.00000 -0.02425 -0.02417 2.63525 R2 2.08476 0.00014 0.00000 -0.00176 -0.00168 2.08308 R3 2.81421 0.00095 0.00000 0.00092 0.00084 2.81505 R4 4.06426 -0.00465 0.00000 0.03458 0.03452 4.09878 R5 4.62237 -0.00307 0.00000 -0.03958 -0.03966 4.58270 R6 2.65950 -0.00237 0.00000 -0.02437 -0.02427 2.63522 R7 2.08524 0.00004 0.00000 -0.00226 -0.00220 2.08304 R8 2.81452 0.00090 0.00000 0.00057 0.00051 2.81503 R9 4.05995 -0.00459 0.00000 0.03986 0.03981 4.09976 R10 4.62015 -0.00303 0.00000 -0.03550 -0.03559 4.58456 R11 2.61356 0.00299 0.00000 0.02441 0.02460 2.63816 R12 2.07770 -0.00009 0.00000 0.00007 0.00007 2.07778 R13 2.07769 -0.00009 0.00000 0.00007 0.00007 2.07777 R14 4.79823 -0.00213 0.00000 0.03519 0.03512 4.83335 R15 4.79669 -0.00215 0.00000 0.03753 0.03747 4.83417 R16 2.12839 -0.00004 0.00000 -0.00018 -0.00018 2.12821 R17 2.12304 -0.00002 0.00000 0.00100 0.00099 2.12403 R18 2.87685 0.00051 0.00000 -0.00058 -0.00063 2.87623 R19 4.54787 -0.00060 0.00000 0.01649 0.01658 4.56445 R20 2.12307 -0.00002 0.00000 0.00099 0.00098 2.12405 R21 2.12831 -0.00003 0.00000 -0.00011 -0.00011 2.12820 R22 4.54525 -0.00058 0.00000 0.01807 0.01816 4.56342 R23 2.80893 0.00089 0.00000 0.00295 0.00301 2.81194 R24 2.66292 -0.00012 0.00000 0.00094 0.00090 2.66382 R25 2.30770 -0.00029 0.00000 -0.00114 -0.00114 2.30656 R26 2.68935 -0.00015 0.00000 -0.02436 -0.02446 2.66489 R27 2.06661 0.00072 0.00000 -0.00219 -0.00207 2.06454 R28 2.80874 0.00092 0.00000 0.00325 0.00331 2.81205 R29 2.06637 0.00079 0.00000 -0.00191 -0.00179 2.06458 R30 2.66303 -0.00012 0.00000 0.00082 0.00078 2.66381 R31 2.30771 -0.00028 0.00000 -0.00115 -0.00115 2.30656 A1 2.09735 -0.00034 0.00000 0.00577 0.00569 2.10304 A2 2.07950 0.00014 0.00000 0.00984 0.00956 2.08906 A3 1.64585 -0.00068 0.00000 -0.02689 -0.02682 1.61903 A4 1.47798 -0.00084 0.00000 -0.02902 -0.02882 1.44916 A5 2.02618 -0.00019 0.00000 -0.00405 -0.00412 2.02206 A6 1.41248 0.00067 0.00000 0.00286 0.00303 1.41551 A7 1.74464 0.00050 0.00000 -0.00259 -0.00246 1.74217 A8 2.20016 0.00101 0.00000 0.00218 0.00202 2.20219 A9 2.09731 -0.00034 0.00000 0.00592 0.00580 2.10311 A10 2.07959 0.00013 0.00000 0.00997 0.00967 2.08927 A11 1.64493 -0.00069 0.00000 -0.02667 -0.02660 1.61833 A12 1.47448 -0.00082 0.00000 -0.02715 -0.02693 1.44755 A13 2.02539 -0.00018 0.00000 -0.00324 -0.00333 2.02206 A14 1.41560 0.00066 0.00000 0.00073 0.00088 1.41648 A15 1.74616 0.00049 0.00000 -0.00407 -0.00394 1.74223 A16 2.20249 0.00097 0.00000 -0.00007 -0.00025 2.20225 A17 2.05803 -0.00010 0.00000 0.00352 0.00341 2.06144 A18 2.10238 -0.00010 0.00000 0.00519 0.00508 2.10746 A19 2.11379 0.00020 0.00000 -0.01200 -0.01207 2.10172 A20 2.05794 -0.00007 0.00000 0.00358 0.00346 2.06140 A21 2.10242 -0.00012 0.00000 0.00517 0.00509 2.10751 A22 2.11373 0.00019 0.00000 -0.01194 -0.01200 2.10173 A23 1.87626 0.00009 0.00000 -0.00339 -0.00335 1.87291 A24 1.92333 0.00001 0.00000 0.00094 0.00095 1.92428 A25 1.97745 -0.00018 0.00000 0.00358 0.00351 1.98096 A26 1.85402 -0.00010 0.00000 0.00095 0.00097 1.85499 A27 1.90405 0.00010 0.00000 0.00090 0.00090 1.90495 A28 1.92390 0.00009 0.00000 -0.00313 -0.00311 1.92079 A29 1.86160 -0.00082 0.00000 0.00163 0.00158 1.86319 A30 1.97759 -0.00016 0.00000 0.00351 0.00345 1.98104 A31 1.92287 0.00002 0.00000 0.00143 0.00143 1.92431 A32 1.87670 0.00006 0.00000 -0.00381 -0.00378 1.87293 A33 1.92419 0.00006 0.00000 -0.00355 -0.00353 1.92065 A34 1.90382 0.00011 0.00000 0.00115 0.00114 1.90496 A35 1.85382 -0.00009 0.00000 0.00114 0.00116 1.85498 A36 1.86246 -0.00082 0.00000 0.00155 0.00151 1.86397 A37 1.61114 -0.00006 0.00000 0.00162 0.00167 1.61282 A38 1.54366 -0.00007 0.00000 -0.00545 -0.00546 1.53820 A39 1.54448 0.00029 0.00000 0.01178 0.01172 1.55620 A40 1.90693 0.00009 0.00000 -0.00361 -0.00359 1.90334 A41 2.35245 -0.00010 0.00000 0.00128 0.00120 2.35365 A42 2.02375 0.00001 0.00000 0.00245 0.00244 2.02619 A43 1.74210 0.00008 0.00000 -0.00518 -0.00522 1.73688 A44 1.87291 0.00041 0.00000 0.00213 0.00206 1.87498 A45 1.56901 0.00001 0.00000 -0.00648 -0.00650 1.56251 A46 2.31863 0.00057 0.00000 -0.00225 -0.00226 2.31637 A47 1.33853 0.00020 0.00000 -0.03201 -0.03181 1.30672 A48 1.86316 -0.00010 0.00000 0.00417 0.00415 1.86731 A49 2.09680 -0.00036 0.00000 0.00509 0.00440 2.10120 A50 2.18286 -0.00007 0.00000 0.01540 0.01499 2.19785 A51 1.87212 0.00043 0.00000 0.00319 0.00312 1.87524 A52 1.74482 0.00008 0.00000 -0.00665 -0.00670 1.73812 A53 2.31766 0.00060 0.00000 -0.00089 -0.00092 2.31674 A54 1.57375 -0.00001 0.00000 -0.00924 -0.00925 1.56450 A55 1.33571 0.00019 0.00000 -0.03061 -0.03039 1.30532 A56 1.86305 -0.00010 0.00000 0.00414 0.00412 1.86717 A57 2.18330 -0.00010 0.00000 0.01482 0.01442 2.19772 A58 2.09599 -0.00033 0.00000 0.00576 0.00506 2.10104 A59 1.61070 -0.00006 0.00000 0.00185 0.00189 1.61259 A60 1.55023 -0.00007 0.00000 -0.00886 -0.00886 1.54137 A61 1.54033 0.00029 0.00000 0.01379 0.01373 1.55406 A62 1.90705 0.00008 0.00000 -0.00369 -0.00367 1.90339 A63 2.35244 -0.00008 0.00000 0.00127 0.00119 2.35363 A64 2.02365 0.00000 0.00000 0.00252 0.00252 2.02617 A65 1.88456 0.00002 0.00000 -0.00105 -0.00111 1.88346 D1 -2.94694 -0.00081 0.00000 -0.00105 -0.00091 -2.94785 D2 0.05181 -0.00076 0.00000 -0.02694 -0.02688 0.02492 D3 0.63022 0.00025 0.00000 -0.02980 -0.02988 0.60034 D4 -2.65422 0.00030 0.00000 -0.05570 -0.05585 -2.71007 D5 -1.18349 0.00004 0.00000 -0.01296 -0.01296 -1.19645 D6 1.81525 0.00010 0.00000 -0.03885 -0.03893 1.77632 D7 -1.61568 -0.00046 0.00000 -0.01706 -0.01697 -1.63265 D8 1.38306 -0.00040 0.00000 -0.04295 -0.04294 1.34012 D9 1.50162 -0.00015 0.00000 0.02930 0.02935 1.53097 D10 -2.76823 -0.00022 0.00000 0.02903 0.02912 -2.73911 D11 -0.60349 -0.00022 0.00000 0.02827 0.02835 -0.57514 D12 -1.22172 0.00091 0.00000 -0.00054 -0.00053 -1.22225 D13 0.79161 0.00084 0.00000 -0.00081 -0.00075 0.79086 D14 2.95635 0.00084 0.00000 -0.00156 -0.00153 2.95483 D15 -3.02460 -0.00061 0.00000 -0.00118 -0.00117 -3.02577 D16 -1.01127 -0.00068 0.00000 -0.00145 -0.00139 -1.01266 D17 1.15347 -0.00069 0.00000 -0.00221 -0.00217 1.15131 D18 -2.93241 -0.00046 0.00000 -0.00252 -0.00257 -2.93498 D19 -0.91907 -0.00053 0.00000 -0.00278 -0.00279 -0.92187 D20 1.24567 -0.00053 0.00000 -0.00354 -0.00357 1.24210 D21 1.02676 0.00026 0.00000 0.00810 0.00807 1.03483 D22 2.96686 0.00032 0.00000 0.01093 0.01083 2.97769 D23 -1.07817 0.00019 0.00000 0.00510 0.00507 -1.07311 D24 0.86193 0.00025 0.00000 0.00794 0.00783 0.86976 D25 2.94965 0.00077 0.00000 -0.00220 -0.00233 2.94732 D26 -0.04992 0.00075 0.00000 0.02465 0.02459 -0.02533 D27 -0.62959 -0.00027 0.00000 0.02940 0.02950 -0.60010 D28 2.65402 -0.00029 0.00000 0.05626 0.05642 2.71044 D29 1.18537 -0.00007 0.00000 0.01099 0.01100 1.19637 D30 -1.81420 -0.00009 0.00000 0.03784 0.03793 -1.77628 D31 1.61688 0.00042 0.00000 0.01523 0.01514 1.63201 D32 -1.38270 0.00039 0.00000 0.04208 0.04206 -1.34063 D33 0.60166 0.00022 0.00000 -0.02809 -0.02817 0.57350 D34 2.76652 0.00020 0.00000 -0.02907 -0.02917 2.73736 D35 -1.50356 0.00014 0.00000 -0.02909 -0.02914 -1.53270 D36 -2.96001 -0.00081 0.00000 0.00432 0.00429 -2.95572 D37 -0.79515 -0.00084 0.00000 0.00334 0.00329 -0.79186 D38 1.21795 -0.00090 0.00000 0.00333 0.00332 1.22127 D39 -1.15517 0.00070 0.00000 0.00298 0.00296 -1.15221 D40 1.00970 0.00067 0.00000 0.00200 0.00196 1.01165 D41 3.02280 0.00061 0.00000 0.00199 0.00198 3.02478 D42 -1.24429 0.00053 0.00000 0.00266 0.00266 -1.24163 D43 0.92058 0.00051 0.00000 0.00168 0.00166 0.92223 D44 2.93368 0.00045 0.00000 0.00166 0.00169 2.93536 D45 -2.97238 -0.00030 0.00000 -0.00773 -0.00765 -2.98003 D46 -1.03301 -0.00025 0.00000 -0.00460 -0.00459 -1.03759 D47 -0.86729 -0.00024 0.00000 -0.00486 -0.00475 -0.87204 D48 1.07209 -0.00019 0.00000 -0.00174 -0.00169 1.07040 D49 0.00005 0.00001 0.00000 0.00018 0.00018 0.00023 D50 -2.99773 -0.00002 0.00000 0.02477 0.02459 -2.97313 D51 2.99865 0.00001 0.00000 -0.02538 -0.02519 2.97345 D52 0.00087 -0.00002 0.00000 -0.00079 -0.00078 0.00009 D53 0.74313 -0.00035 0.00000 -0.00099 -0.00106 0.74207 D54 2.77044 -0.00029 0.00000 -0.00399 -0.00400 2.76644 D55 -1.45225 -0.00019 0.00000 -0.00403 -0.00402 -1.45627 D56 0.00111 0.00000 0.00000 0.00000 -0.00001 0.00110 D57 -2.16304 0.00005 0.00000 -0.00174 -0.00171 -2.16475 D58 2.09090 0.00006 0.00000 -0.00177 -0.00177 2.08913 D59 -2.08819 -0.00007 0.00000 0.00135 0.00134 -2.08685 D60 2.03085 -0.00002 0.00000 -0.00039 -0.00036 2.03049 D61 0.00161 -0.00001 0.00000 -0.00042 -0.00042 0.00119 D62 2.16554 -0.00005 0.00000 0.00146 0.00142 2.16696 D63 0.00139 -0.00001 0.00000 -0.00028 -0.00028 0.00111 D64 -2.02785 0.00001 0.00000 -0.00031 -0.00034 -2.02819 D65 -0.08262 -0.00012 0.00000 0.01020 0.01018 -0.07244 D66 1.82392 -0.00004 0.00000 0.00618 0.00618 1.83010 D67 -2.43459 -0.00004 0.00000 0.00858 0.00850 -2.42609 D68 -0.73687 0.00034 0.00000 -0.00277 -0.00272 -0.73958 D69 1.45857 0.00019 0.00000 0.00022 0.00021 1.45878 D70 -2.76435 0.00030 0.00000 0.00037 0.00037 -2.76398 D71 0.07429 0.00012 0.00000 -0.00582 -0.00578 0.06851 D72 -1.83189 0.00003 0.00000 -0.00200 -0.00198 -1.83387 D73 2.42640 0.00003 0.00000 -0.00418 -0.00411 2.42229 D74 0.38668 0.00032 0.00000 0.00258 0.00248 0.38916 D75 0.79946 0.00046 0.00000 -0.00292 -0.00296 0.79651 D76 -1.56034 -0.00013 0.00000 0.00103 0.00103 -1.55931 D77 2.09977 0.00076 0.00000 -0.04504 -0.04499 2.05478 D78 1.94281 0.00023 0.00000 -0.00276 -0.00285 1.93996 D79 2.35559 0.00037 0.00000 -0.00826 -0.00828 2.34731 D80 -0.00421 -0.00022 0.00000 -0.00431 -0.00430 -0.00851 D81 -2.62728 0.00067 0.00000 -0.05038 -0.05032 -2.67760 D82 -1.18707 -0.00003 0.00000 -0.01569 -0.01579 -1.20286 D83 -0.77429 0.00011 0.00000 -0.02119 -0.02122 -0.79551 D84 -3.13410 -0.00048 0.00000 -0.01724 -0.01724 3.13185 D85 0.52602 0.00041 0.00000 -0.06331 -0.06326 0.46276 D86 1.61002 0.00027 0.00000 0.00763 0.00766 1.61768 D87 0.00596 0.00036 0.00000 0.00775 0.00772 0.01368 D88 3.13831 0.00056 0.00000 0.01796 0.01793 -3.12694 D89 0.00353 0.00000 0.00000 -0.00193 -0.00194 0.00160 D90 0.00341 0.00002 0.00000 -0.00733 -0.00730 -0.00388 D91 -1.85403 -0.00022 0.00000 0.00254 0.00261 -1.85142 D92 1.83987 0.00082 0.00000 -0.04254 -0.04266 1.79721 D93 0.00731 -0.00003 0.00000 0.00136 0.00133 0.00864 D94 0.00719 -0.00001 0.00000 -0.00404 -0.00403 0.00316 D95 -1.85025 -0.00025 0.00000 0.00583 0.00588 -1.84437 D96 1.84365 0.00079 0.00000 -0.03925 -0.03939 1.80426 D97 1.85841 0.00022 0.00000 -0.00517 -0.00525 1.85316 D98 1.85829 0.00024 0.00000 -0.01057 -0.01061 1.84768 D99 0.00084 0.00000 0.00000 -0.00070 -0.00070 0.00014 D100 -2.58844 0.00104 0.00000 -0.04578 -0.04597 -2.63441 D101 -1.83433 -0.00084 0.00000 0.03963 0.03975 -1.79458 D102 -1.83445 -0.00082 0.00000 0.03423 0.03439 -1.80006 D103 2.59129 -0.00106 0.00000 0.04409 0.04430 2.63559 D104 0.00200 -0.00002 0.00000 -0.00099 -0.00097 0.00103 D105 -0.38147 -0.00033 0.00000 -0.00551 -0.00540 -0.38686 D106 -1.94442 -0.00025 0.00000 0.00337 0.00347 -1.94095 D107 1.18600 0.00002 0.00000 0.01580 0.01590 1.20190 D108 -0.79501 -0.00049 0.00000 0.00030 0.00034 -0.79468 D109 -2.35796 -0.00040 0.00000 0.00917 0.00920 -2.34876 D110 0.77246 -0.00013 0.00000 0.02161 0.02163 0.79409 D111 1.56573 0.00013 0.00000 -0.00338 -0.00338 1.56235 D112 0.00278 0.00022 0.00000 0.00550 0.00548 0.00826 D113 3.13320 0.00049 0.00000 0.01794 0.01792 -3.13207 D114 -2.09501 -0.00076 0.00000 0.04246 0.04245 -2.05256 D115 2.62522 -0.00068 0.00000 0.05134 0.05131 2.67654 D116 -0.52754 -0.00041 0.00000 0.06378 0.06375 -0.46380 D117 -1.61131 -0.00028 0.00000 -0.00710 -0.00713 -1.61844 D118 -0.00542 -0.00036 0.00000 -0.00821 -0.00816 -0.01359 D119 -3.13820 -0.00057 0.00000 -0.01802 -0.01797 3.12701 Item Value Threshold Converged? Maximum Force 0.004650 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.092496 0.001800 NO RMS Displacement 0.016017 0.001200 NO Predicted change in Energy= 1.960639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389860 1.355036 0.160706 2 6 0 1.388715 -1.355140 0.162653 3 6 0 2.343511 -0.699035 -0.613569 4 6 0 2.344026 0.697020 -0.614696 5 1 0 1.232800 2.440693 0.052162 6 1 0 1.230513 -2.440750 0.055496 7 1 0 2.968532 -1.256554 -1.325922 8 1 0 2.969383 1.252938 -1.327997 9 6 0 0.955387 0.762103 1.456369 10 1 0 1.665553 1.131206 2.248677 11 1 0 -0.061325 1.148616 1.739660 12 6 0 0.953954 -0.759929 1.457166 13 1 0 -0.063860 -1.144087 1.739747 14 1 0 1.662478 -1.129555 2.250696 15 6 0 -1.395295 -1.140327 -0.274899 16 6 0 -0.243395 -0.705063 -1.110277 17 6 0 -0.243581 0.705137 -1.109721 18 6 0 -1.395569 1.139257 -0.273766 19 8 0 -2.060172 -0.000858 0.221700 20 1 0 0.131202 -1.345739 -1.912018 21 1 0 0.130061 1.346441 -1.911433 22 8 0 -1.861916 -2.219529 0.052821 23 8 0 -1.862418 2.218011 0.055097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710177 0.000000 3 C 2.393357 1.394500 0.000000 4 C 1.394512 2.393376 1.396055 0.000000 5 H 1.102316 3.800640 3.396287 2.172537 0.000000 6 H 3.800585 1.102297 2.172552 3.396272 4.881444 7 H 3.394506 2.172878 1.099512 2.170784 4.310629 8 H 2.172913 3.394499 2.170788 1.099507 2.516212 9 C 1.489658 2.518768 2.889023 2.494366 2.205996 10 H 2.117954 3.257307 3.464369 2.974515 2.593590 11 H 2.154447 3.295202 3.838584 3.395974 2.488347 12 C 2.518710 1.489650 2.494498 2.889223 3.506533 13 H 3.294282 2.154470 3.395822 3.838097 4.168923 14 H 3.258155 2.117960 2.975427 3.465740 4.214836 15 C 3.764795 2.826360 3.779962 4.180171 4.453937 16 C 2.920090 2.169500 2.634168 2.984323 3.664178 17 C 2.168982 2.920285 2.985115 2.634544 2.557699 18 C 2.827356 3.763603 4.180371 3.781055 2.950981 19 O 3.707410 3.705724 4.536249 4.536910 4.102874 20 H 3.629682 2.426044 2.645470 3.279100 4.405518 21 H 2.425062 3.631058 3.281430 2.646680 2.503823 22 O 4.833550 3.365387 4.521238 5.161568 5.594188 23 O 3.366481 4.832063 5.161987 4.522853 3.103219 6 7 8 9 10 6 H 0.000000 7 H 2.516216 0.000000 8 H 4.310574 2.509493 0.000000 9 C 3.506623 3.983575 3.471281 0.000000 10 H 4.214044 4.491871 3.808856 1.126199 0.000000 11 H 4.169988 4.935855 4.313536 1.123987 1.800419 12 C 2.205974 3.471418 3.983808 1.522033 2.170081 13 H 2.488662 4.313511 4.935317 2.180076 2.902902 14 H 2.593208 3.809737 4.493475 2.170093 2.260764 15 C 2.948751 4.490117 5.087942 3.484571 4.571333 16 C 2.558132 3.266056 3.768702 3.190192 4.277679 17 C 3.664327 3.769966 3.266629 2.832946 3.886536 18 C 4.452097 5.088450 4.491896 2.943230 3.966516 19 O 4.099916 5.409230 5.410175 3.346657 4.389901 20 H 2.505723 2.898604 3.892232 4.058117 5.079456 21 H 4.407110 3.895552 2.900154 3.516348 4.439659 22 O 3.100333 5.114829 6.107875 4.335582 5.337813 23 O 5.591983 6.108837 5.117677 3.467456 4.294126 11 12 13 14 15 11 H 0.000000 12 C 2.180168 0.000000 13 H 2.292705 1.123999 0.000000 14 H 2.902191 1.126197 1.800423 0.000000 15 C 3.328240 2.943420 2.414857 3.965945 0.000000 16 C 3.404616 2.833446 2.889223 3.886988 1.488014 17 C 2.889439 3.188952 3.401676 4.276863 2.330045 18 C 2.415404 3.481851 3.322851 4.568595 2.279584 19 O 2.760595 3.344775 2.756212 4.387358 1.409631 20 H 4.426468 3.517314 3.662527 4.440690 2.247787 21 H 3.661453 4.057469 4.423963 5.079584 3.344991 22 O 4.175159 3.468680 2.689851 4.294187 1.220579 23 O 2.687991 4.331959 4.168520 5.334017 3.406689 16 17 18 19 20 16 C 0.000000 17 C 1.410201 0.000000 18 C 2.329973 1.488071 0.000000 19 O 2.360243 2.360320 1.409625 0.000000 20 H 1.092509 2.233884 3.345161 3.341194 0.000000 21 H 2.233828 1.092529 2.247760 3.341046 2.692180 22 O 2.503201 3.538953 3.406697 2.233905 2.932000 23 O 3.538883 2.503242 1.220577 2.233885 4.532590 21 22 23 21 H 0.000000 22 O 4.532373 0.000000 23 O 2.932038 4.437541 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 1.370721 1.354664 0.132630 2 6 0 1.368269 -1.355509 0.136295 3 6 0 2.305814 -0.700369 -0.661471 4 6 0 2.306999 0.695685 -0.663481 5 1 0 1.211816 2.440335 0.026945 6 1 0 1.207172 -2.441103 0.033376 7 1 0 2.914488 -1.258645 -1.387260 8 1 0 2.916543 1.250845 -1.390921 9 6 0 0.965004 0.762749 1.438046 10 1 0 1.692876 1.131973 2.214061 11 1 0 -0.044932 1.149955 1.743736 12 6 0 0.962831 -0.759282 1.439825 13 1 0 -0.048608 -1.142746 1.745312 14 1 0 1.688720 -1.128785 2.217560 15 6 0 -1.424714 -1.139538 -0.239092 16 6 0 -0.291545 -0.705377 -1.100264 17 6 0 -0.291016 0.704824 -1.100584 18 6 0 -1.423826 1.140045 -0.239375 19 8 0 -2.077763 0.000575 0.271524 20 1 0 0.064729 -1.346736 -1.909773 21 1 0 0.064943 1.345444 -1.910843 22 8 0 -1.884434 -2.218301 0.099644 23 8 0 -1.882674 2.219240 0.099160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202142 0.8816605 0.6759360 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 470.6291070944 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) = -0.504186041591E-01 A.U. after 14 cycles Convg = 0.7213D-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=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.48D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.55D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.47D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.10D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.64D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.81D-08 Max=5.35D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.10D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.78D-09 Max=1.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000604075 0.000199633 -0.000219046 2 6 -0.000612237 -0.000167387 -0.000254474 3 6 0.000249492 -0.000323890 -0.000142400 4 6 0.000258438 0.000316903 -0.000140621 5 1 0.000094663 -0.000009147 0.000038826 6 1 0.000097859 -0.000002861 0.000038057 7 1 0.000013908 0.000000515 0.000001036 8 1 0.000013332 -0.000000460 0.000000983 9 6 0.000095867 0.000013922 0.000122433 10 1 -0.000015525 0.000007364 0.000009961 11 1 -0.000013467 -0.000024411 0.000007674 12 6 0.000089196 -0.000011421 0.000128343 13 1 -0.000006397 0.000012169 0.000008544 14 1 -0.000014847 -0.000005252 0.000009092 15 6 -0.000127038 -0.000096403 0.000091277 16 6 0.000215081 -0.000423517 0.000165848 17 6 0.000205477 0.000407930 0.000117484 18 6 -0.000114570 0.000101361 0.000101050 19 8 0.000034138 0.000003852 0.000054370 20 1 0.000098780 -0.000072098 0.000002683 21 1 0.000096855 0.000072562 -0.000000496 22 8 -0.000027189 0.000026655 -0.000068403 23 8 -0.000027740 -0.000026020 -0.000072221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612237 RMS 0.000168409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452868 RMS 0.000063094 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 --- -0.04386 0.00089 0.00234 0.00512 0.00560 Eigenvalues --- 0.00741 0.00817 0.00980 0.01028 0.01117 Eigenvalues --- 0.01120 0.01340 0.01429 0.01521 0.01692 Eigenvalues --- 0.01899 0.02153 0.02240 0.02295 0.02670 Eigenvalues --- 0.02738 0.03075 0.03470 0.03493 0.03690 Eigenvalues --- 0.05049 0.05058 0.05358 0.05913 0.06657 Eigenvalues --- 0.06998 0.07663 0.08356 0.09599 0.10952 Eigenvalues --- 0.11152 0.11702 0.11825 0.14918 0.19750 Eigenvalues --- 0.25203 0.26333 0.26925 0.27962 0.28757 Eigenvalues --- 0.29115 0.30096 0.30417 0.32117 0.32626 Eigenvalues --- 0.34191 0.35183 0.35293 0.36515 0.36670 Eigenvalues --- 0.36936 0.38917 0.48990 0.52899 0.56823 Eigenvalues --- 0.66495 1.17133 1.18038 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R15 R5 1 0.40606 0.40567 0.23282 0.23262 0.18680 R10 D100 D103 D114 D77 1 0.18677 -0.14579 0.14555 0.13404 -0.13392 RFO step: Lambda0=2.679176042D-06 Lambda=-5.16713446D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131820 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63525 0.00031 0.00000 -0.00026 -0.00026 2.63499 R2 2.08308 -0.00001 0.00000 -0.00013 -0.00013 2.08295 R3 2.81505 0.00015 0.00000 0.00020 0.00020 2.81524 R4 4.09878 -0.00013 0.00000 0.00268 0.00268 4.10146 R5 4.58270 -0.00010 0.00000 -0.00300 -0.00300 4.57970 R6 2.63522 0.00030 0.00000 -0.00023 -0.00023 2.63499 R7 2.08304 0.00000 0.00000 -0.00009 -0.00009 2.08295 R8 2.81503 0.00015 0.00000 0.00021 0.00021 2.81524 R9 4.09976 -0.00014 0.00000 0.00168 0.00168 4.10144 R10 4.58456 -0.00011 0.00000 -0.00486 -0.00486 4.57970 R11 2.63816 0.00041 0.00000 0.00133 0.00133 2.63949 R12 2.07778 0.00001 0.00000 -0.00005 -0.00005 2.07773 R13 2.07777 0.00001 0.00000 -0.00004 -0.00004 2.07773 R14 4.83335 -0.00003 0.00000 0.00469 0.00469 4.83805 R15 4.83417 -0.00003 0.00000 0.00386 0.00386 4.83803 R16 2.12821 0.00000 0.00000 -0.00006 -0.00006 2.12815 R17 2.12403 0.00002 0.00000 0.00006 0.00006 2.12409 R18 2.87623 0.00014 0.00000 0.00009 0.00009 2.87632 R19 4.56445 0.00000 0.00000 0.00157 0.00157 4.56602 R20 2.12405 0.00002 0.00000 0.00004 0.00004 2.12409 R21 2.12820 0.00000 0.00000 -0.00006 -0.00006 2.12815 R22 4.56342 0.00000 0.00000 0.00259 0.00259 4.56601 R23 2.81194 0.00012 0.00000 0.00033 0.00033 2.81227 R24 2.66382 0.00005 0.00000 0.00000 0.00000 2.66382 R25 2.30656 -0.00003 0.00000 -0.00008 -0.00008 2.30648 R26 2.66489 0.00045 0.00000 -0.00017 -0.00017 2.66472 R27 2.06454 0.00012 0.00000 0.00013 0.00013 2.06467 R28 2.81205 0.00012 0.00000 0.00022 0.00022 2.81227 R29 2.06458 0.00012 0.00000 0.00009 0.00009 2.06467 R30 2.66381 0.00005 0.00000 0.00002 0.00002 2.66382 R31 2.30656 -0.00003 0.00000 -0.00008 -0.00008 2.30648 A1 2.10304 -0.00002 0.00000 -0.00023 -0.00023 2.10281 A2 2.08906 -0.00003 0.00000 0.00001 0.00001 2.08907 A3 1.61903 0.00002 0.00000 -0.00051 -0.00051 1.61852 A4 1.44916 0.00000 0.00000 -0.00116 -0.00116 1.44800 A5 2.02206 0.00002 0.00000 0.00003 0.00003 2.02209 A6 1.41551 0.00002 0.00000 0.00147 0.00147 1.41698 A7 1.74217 -0.00001 0.00000 -0.00033 -0.00033 1.74184 A8 2.20219 0.00003 0.00000 0.00014 0.00014 2.20233 A9 2.10311 -0.00002 0.00000 -0.00029 -0.00030 2.10281 A10 2.08927 -0.00002 0.00000 -0.00020 -0.00020 2.08907 A11 1.61833 0.00002 0.00000 0.00019 0.00019 1.61852 A12 1.44755 0.00001 0.00000 0.00044 0.00044 1.44799 A13 2.02206 0.00002 0.00000 0.00003 0.00003 2.02209 A14 1.41648 0.00002 0.00000 0.00051 0.00051 1.41699 A15 1.74223 -0.00001 0.00000 -0.00038 -0.00038 1.74184 A16 2.20225 0.00003 0.00000 0.00009 0.00009 2.20234 A17 2.06144 -0.00004 0.00000 0.00008 0.00008 2.06152 A18 2.10746 0.00003 0.00000 0.00033 0.00033 2.10780 A19 2.10172 0.00002 0.00000 -0.00043 -0.00043 2.10129 A20 2.06140 -0.00004 0.00000 0.00012 0.00012 2.06152 A21 2.10751 0.00003 0.00000 0.00029 0.00029 2.10780 A22 2.10173 0.00001 0.00000 -0.00044 -0.00044 2.10129 A23 1.87291 0.00000 0.00000 0.00009 0.00009 1.87300 A24 1.92428 -0.00001 0.00000 -0.00012 -0.00012 1.92416 A25 1.98096 0.00005 0.00000 0.00029 0.00029 1.98125 A26 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 A27 1.90495 0.00000 0.00000 0.00019 0.00019 1.90514 A28 1.92079 -0.00003 0.00000 -0.00048 -0.00048 1.92031 A29 1.86319 0.00001 0.00000 0.00119 0.00119 1.86437 A30 1.98104 0.00005 0.00000 0.00021 0.00021 1.98125 A31 1.92431 -0.00001 0.00000 -0.00015 -0.00015 1.92416 A32 1.87293 0.00000 0.00000 0.00007 0.00007 1.87300 A33 1.92065 -0.00003 0.00000 -0.00035 -0.00035 1.92031 A34 1.90496 0.00000 0.00000 0.00017 0.00017 1.90514 A35 1.85498 0.00000 0.00000 0.00005 0.00005 1.85503 A36 1.86397 0.00001 0.00000 0.00041 0.00041 1.86438 A37 1.61282 -0.00003 0.00000 -0.00103 -0.00103 1.61179 A38 1.53820 -0.00001 0.00000 0.00051 0.00051 1.53871 A39 1.55620 0.00004 0.00000 0.00179 0.00179 1.55799 A40 1.90334 0.00001 0.00000 -0.00005 -0.00005 1.90330 A41 2.35365 -0.00002 0.00000 -0.00008 -0.00008 2.35357 A42 2.02619 0.00000 0.00000 0.00013 0.00013 2.02631 A43 1.73688 0.00003 0.00000 0.00126 0.00126 1.73814 A44 1.87498 0.00002 0.00000 0.00019 0.00019 1.87516 A45 1.56251 0.00004 0.00000 0.00174 0.00174 1.56425 A46 2.31637 0.00002 0.00000 -0.00028 -0.00029 2.31608 A47 1.30672 -0.00002 0.00000 -0.00339 -0.00339 1.30333 A48 1.86731 -0.00006 0.00000 -0.00005 -0.00005 1.86726 A49 2.10120 0.00002 0.00000 0.00036 0.00036 2.10155 A50 2.19785 0.00003 0.00000 0.00093 0.00093 2.19878 A51 1.87524 0.00002 0.00000 -0.00008 -0.00008 1.87516 A52 1.73812 0.00003 0.00000 0.00003 0.00003 1.73815 A53 2.31674 0.00001 0.00000 -0.00066 -0.00066 2.31608 A54 1.56450 0.00004 0.00000 -0.00024 -0.00024 1.56427 A55 1.30532 -0.00002 0.00000 -0.00201 -0.00201 1.30331 A56 1.86717 -0.00006 0.00000 0.00009 0.00009 1.86726 A57 2.19772 0.00004 0.00000 0.00106 0.00106 2.19878 A58 2.10104 0.00001 0.00000 0.00051 0.00051 2.10155 A59 1.61259 -0.00003 0.00000 -0.00080 -0.00080 1.61179 A60 1.54137 -0.00001 0.00000 -0.00264 -0.00264 1.53874 A61 1.55406 0.00004 0.00000 0.00391 0.00391 1.55797 A62 1.90339 0.00001 0.00000 -0.00009 -0.00009 1.90330 A63 2.35363 -0.00001 0.00000 -0.00006 -0.00006 2.35357 A64 2.02617 0.00000 0.00000 0.00015 0.00015 2.02631 A65 1.88346 0.00009 0.00000 0.00006 0.00005 1.88351 D1 -2.94785 -0.00005 0.00000 -0.00118 -0.00118 -2.94903 D2 0.02492 -0.00004 0.00000 -0.00150 -0.00150 0.02343 D3 0.60034 0.00002 0.00000 -0.00066 -0.00066 0.59968 D4 -2.71007 0.00002 0.00000 -0.00097 -0.00098 -2.71105 D5 -1.19645 0.00002 0.00000 0.00003 0.00003 -1.19642 D6 1.77632 0.00003 0.00000 -0.00028 -0.00028 1.77604 D7 -1.63265 -0.00001 0.00000 -0.00010 -0.00010 -1.63276 D8 1.34012 -0.00001 0.00000 -0.00042 -0.00042 1.33971 D9 1.53097 -0.00002 0.00000 0.00177 0.00177 1.53274 D10 -2.73911 -0.00003 0.00000 0.00181 0.00181 -2.73730 D11 -0.57514 -0.00004 0.00000 0.00129 0.00129 -0.57385 D12 -1.22225 0.00005 0.00000 0.00233 0.00233 -1.21992 D13 0.79086 0.00004 0.00000 0.00236 0.00236 0.79322 D14 2.95483 0.00003 0.00000 0.00185 0.00185 2.95667 D15 -3.02577 -0.00001 0.00000 0.00097 0.00097 -3.02480 D16 -1.01266 -0.00002 0.00000 0.00100 0.00100 -1.01165 D17 1.15131 -0.00003 0.00000 0.00049 0.00049 1.15179 D18 -2.93498 -0.00001 0.00000 0.00020 0.00020 -2.93478 D19 -0.92187 -0.00002 0.00000 0.00024 0.00024 -0.92163 D20 1.24210 -0.00004 0.00000 -0.00028 -0.00028 1.24182 D21 1.03483 0.00003 0.00000 0.00132 0.00132 1.03614 D22 2.97769 -0.00001 0.00000 0.00140 0.00140 2.97909 D23 -1.07311 0.00006 0.00000 0.00148 0.00148 -1.07163 D24 0.86976 0.00001 0.00000 0.00156 0.00156 0.87132 D25 2.94732 0.00005 0.00000 0.00172 0.00172 2.94904 D26 -0.02533 0.00004 0.00000 0.00191 0.00191 -0.02342 D27 -0.60010 -0.00002 0.00000 0.00042 0.00042 -0.59968 D28 2.71044 -0.00003 0.00000 0.00060 0.00060 2.71104 D29 1.19637 -0.00002 0.00000 0.00005 0.00005 1.19642 D30 -1.77628 -0.00003 0.00000 0.00024 0.00024 -1.77604 D31 1.63201 0.00002 0.00000 0.00074 0.00074 1.63276 D32 -1.34063 0.00001 0.00000 0.00093 0.00093 -1.33970 D33 0.57350 0.00004 0.00000 0.00035 0.00035 0.57385 D34 2.73736 0.00003 0.00000 -0.00006 -0.00006 2.73729 D35 -1.53270 0.00002 0.00000 -0.00005 -0.00005 -1.53275 D36 -2.95572 -0.00003 0.00000 -0.00097 -0.00097 -2.95669 D37 -0.79186 -0.00004 0.00000 -0.00138 -0.00138 -0.79324 D38 1.22127 -0.00005 0.00000 -0.00136 -0.00136 1.21990 D39 -1.15221 0.00003 0.00000 0.00040 0.00040 -1.15180 D40 1.01165 0.00002 0.00000 -0.00001 -0.00001 1.01164 D41 3.02478 0.00001 0.00000 0.00001 0.00001 3.02479 D42 -1.24163 0.00003 0.00000 -0.00019 -0.00019 -1.24182 D43 0.92223 0.00002 0.00000 -0.00060 -0.00060 0.92163 D44 2.93536 0.00001 0.00000 -0.00059 -0.00059 2.93478 D45 -2.98003 0.00002 0.00000 0.00091 0.00091 -2.97911 D46 -1.03759 -0.00003 0.00000 0.00142 0.00142 -1.03617 D47 -0.87204 -0.00001 0.00000 0.00069 0.00069 -0.87134 D48 1.07040 -0.00005 0.00000 0.00120 0.00120 1.07160 D49 0.00023 0.00000 0.00000 -0.00022 -0.00022 0.00000 D50 -2.97313 -0.00001 0.00000 0.00002 0.00002 -2.97311 D51 2.97345 0.00001 0.00000 -0.00033 -0.00033 2.97312 D52 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D53 0.74207 0.00000 0.00000 -0.00133 -0.00133 0.74075 D54 2.76644 -0.00001 0.00000 -0.00126 -0.00126 2.76518 D55 -1.45627 -0.00003 0.00000 -0.00126 -0.00126 -1.45753 D56 0.00110 0.00000 0.00000 -0.00109 -0.00109 0.00000 D57 -2.16475 0.00001 0.00000 -0.00079 -0.00078 -2.16553 D58 2.08913 0.00002 0.00000 -0.00075 -0.00075 2.08839 D59 -2.08685 -0.00002 0.00000 -0.00153 -0.00153 -2.08837 D60 2.03049 -0.00002 0.00000 -0.00122 -0.00122 2.02927 D61 0.00119 0.00000 0.00000 -0.00118 -0.00118 0.00001 D62 2.16696 -0.00001 0.00000 -0.00141 -0.00142 2.16554 D63 0.00111 0.00000 0.00000 -0.00111 -0.00111 0.00001 D64 -2.02819 0.00002 0.00000 -0.00107 -0.00107 -2.02926 D65 -0.07244 -0.00002 0.00000 0.00236 0.00236 -0.07008 D66 1.83010 0.00000 0.00000 0.00219 0.00220 1.83229 D67 -2.42609 0.00000 0.00000 0.00227 0.00226 -2.42383 D68 -0.73958 0.00000 0.00000 -0.00113 -0.00113 -0.74071 D69 1.45878 0.00003 0.00000 -0.00122 -0.00122 1.45756 D70 -2.76398 0.00001 0.00000 -0.00116 -0.00117 -2.76515 D71 0.06851 0.00002 0.00000 0.00153 0.00153 0.07004 D72 -1.83387 0.00001 0.00000 0.00154 0.00154 -1.83233 D73 2.42229 0.00001 0.00000 0.00150 0.00150 2.42379 D74 0.38916 0.00002 0.00000 -0.00091 -0.00091 0.38825 D75 0.79651 0.00002 0.00000 -0.00118 -0.00118 0.79532 D76 -1.55931 0.00001 0.00000 -0.00160 -0.00160 -1.56091 D77 2.05478 0.00002 0.00000 -0.00417 -0.00416 2.05062 D78 1.93996 0.00000 0.00000 -0.00073 -0.00073 1.93924 D79 2.34731 0.00000 0.00000 -0.00100 -0.00100 2.34631 D80 -0.00851 -0.00002 0.00000 -0.00142 -0.00142 -0.00992 D81 -2.67760 0.00000 0.00000 -0.00398 -0.00398 -2.68158 D82 -1.20286 -0.00001 0.00000 -0.00241 -0.00241 -1.20527 D83 -0.79551 -0.00001 0.00000 -0.00269 -0.00269 -0.79820 D84 3.13185 -0.00003 0.00000 -0.00310 -0.00310 3.12875 D85 0.46276 -0.00001 0.00000 -0.00567 -0.00567 0.45709 D86 1.61768 -0.00001 0.00000 0.00154 0.00154 1.61922 D87 0.01368 0.00002 0.00000 0.00245 0.00245 0.01613 D88 -3.12694 0.00003 0.00000 0.00378 0.00378 -3.12316 D89 0.00160 0.00000 0.00000 -0.00158 -0.00158 0.00001 D90 -0.00388 -0.00002 0.00000 -0.00225 -0.00225 -0.00614 D91 -1.85142 -0.00002 0.00000 -0.00162 -0.00162 -1.85304 D92 1.79721 0.00000 0.00000 -0.00504 -0.00504 1.79217 D93 0.00864 0.00001 0.00000 -0.00246 -0.00246 0.00618 D94 0.00316 0.00000 0.00000 -0.00314 -0.00314 0.00003 D95 -1.84437 0.00000 0.00000 -0.00250 -0.00250 -1.84687 D96 1.80426 0.00001 0.00000 -0.00592 -0.00592 1.79834 D97 1.85316 0.00002 0.00000 -0.00010 -0.00010 1.85305 D98 1.84768 0.00000 0.00000 -0.00078 -0.00078 1.84690 D99 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D100 -2.63441 0.00002 0.00000 -0.00356 -0.00356 -2.63797 D101 -1.79458 0.00000 0.00000 0.00242 0.00242 -1.79216 D102 -1.80006 -0.00002 0.00000 0.00175 0.00175 -1.79831 D103 2.63559 -0.00002 0.00000 0.00239 0.00239 2.63797 D104 0.00103 0.00000 0.00000 -0.00104 -0.00104 0.00000 D105 -0.38686 -0.00002 0.00000 -0.00137 -0.00137 -0.38823 D106 -1.94095 0.00000 0.00000 0.00170 0.00170 -1.93925 D107 1.20190 0.00001 0.00000 0.00336 0.00336 1.20526 D108 -0.79468 -0.00002 0.00000 -0.00063 -0.00063 -0.79530 D109 -2.34876 0.00000 0.00000 0.00244 0.00244 -2.34632 D110 0.79409 0.00001 0.00000 0.00410 0.00410 0.79819 D111 1.56235 -0.00001 0.00000 -0.00142 -0.00142 1.56093 D112 0.00826 0.00001 0.00000 0.00165 0.00165 0.00992 D113 -3.13207 0.00002 0.00000 0.00331 0.00331 -3.12876 D114 -2.05256 -0.00002 0.00000 0.00198 0.00198 -2.05058 D115 2.67654 0.00001 0.00000 0.00505 0.00505 2.68158 D116 -0.46380 0.00002 0.00000 0.00670 0.00670 -0.45709 D117 -1.61844 0.00001 0.00000 -0.00079 -0.00079 -1.61923 D118 -0.01359 -0.00002 0.00000 -0.00254 -0.00254 -0.01612 D119 3.12701 -0.00003 0.00000 -0.00384 -0.00384 3.12317 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008600 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-1.243895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390074 1.355377 0.161269 2 6 0 1.389555 -1.355619 0.162279 3 6 0 2.343596 -0.698972 -0.614192 4 6 0 2.343861 0.697787 -0.614714 5 1 0 1.233831 2.441191 0.053806 6 1 0 1.232905 -2.441454 0.055631 7 1 0 2.968309 -1.255651 -1.327434 8 1 0 2.968783 1.253695 -1.328375 9 6 0 0.955565 0.761486 1.456602 10 1 0 1.664736 1.131192 2.249473 11 1 0 -0.061843 1.146696 1.739287 12 6 0 0.955270 -0.760595 1.457168 13 1 0 -0.062289 -1.145199 1.740134 14 1 0 1.664293 -1.129985 2.250318 15 6 0 -1.396884 -1.139595 -0.274062 16 6 0 -0.244483 -0.705346 -1.109592 17 6 0 -0.244228 0.704764 -1.110109 18 6 0 -1.396469 1.140042 -0.274894 19 8 0 -2.060329 0.000526 0.222961 20 1 0 0.131909 -1.347612 -1.909312 21 1 0 0.132397 1.346308 -1.910297 22 8 0 -1.865462 -2.218353 0.052162 23 8 0 -1.864650 2.219209 0.050546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710996 0.000000 3 C 2.393928 1.394377 0.000000 4 C 1.394376 2.393929 1.396760 0.000000 5 H 1.102249 3.801550 3.396826 2.172221 0.000000 6 H 3.801551 1.102249 2.172220 3.396826 4.882646 7 H 3.394780 2.172948 1.099487 2.171135 4.310787 8 H 2.172948 3.394780 2.171135 1.099487 2.516075 9 C 1.489763 2.519077 2.889248 2.494349 2.206055 10 H 2.118088 3.258271 3.465679 2.975336 2.592823 11 H 2.154473 3.294706 3.838162 3.395623 2.489042 12 C 2.519076 1.489763 2.494349 2.889249 3.506915 13 H 3.294701 2.154473 3.395622 3.838160 4.169631 14 H 3.258274 2.118089 2.975339 3.465686 4.214649 15 C 3.765838 2.828657 3.781670 4.181530 4.455355 16 C 2.921206 2.170389 2.635074 2.985501 3.666007 17 C 2.170402 2.921198 2.985506 2.635085 2.560183 18 C 2.828679 3.765816 4.181528 3.781684 2.952881 19 O 3.707386 3.707359 4.537034 4.537044 4.103286 20 H 3.629936 2.423474 2.643791 3.279082 4.407164 21 H 2.423473 3.629935 3.279095 2.643802 2.503923 22 O 4.835490 3.369209 4.524236 5.164010 5.596157 23 O 3.369228 4.835465 5.164009 4.524253 3.106424 6 7 8 9 10 6 H 0.000000 7 H 2.516073 0.000000 8 H 4.310786 2.509346 0.000000 9 C 3.506916 3.983822 3.471515 0.000000 10 H 4.214644 4.493394 3.810059 1.126167 0.000000 11 H 4.169640 4.935369 4.313548 1.124018 1.800446 12 C 2.206054 3.471515 3.983824 1.522081 2.170241 13 H 2.489047 4.313548 4.935367 2.179877 2.902412 14 H 2.592817 3.810061 4.493404 2.170241 2.261177 15 C 2.952851 4.491990 5.089053 3.484727 4.571457 16 C 2.560174 3.266852 3.769720 3.190150 4.278003 17 C 3.666001 3.769728 3.266865 2.833853 3.887516 18 C 4.455331 5.089054 4.492011 2.945071 3.967805 19 O 4.103250 5.410074 5.410088 3.346124 4.388766 20 H 2.503934 2.896930 3.892575 4.056609 5.078338 21 H 4.407169 3.892598 2.896946 3.515058 4.438246 22 O 3.106391 5.118146 6.109904 4.337059 5.339468 23 O 5.596129 6.109908 5.118175 3.472112 4.298328 11 12 13 14 15 11 H 0.000000 12 C 2.179878 0.000000 13 H 2.291896 1.124018 0.000000 14 H 2.902409 1.126166 1.800446 0.000000 15 C 3.326114 2.945068 2.416229 3.967794 0.000000 16 C 3.402871 2.833851 2.889222 3.887511 1.488190 17 C 2.889226 3.190138 3.402845 4.277994 2.330075 18 C 2.416235 3.484700 3.326063 4.571431 2.279637 19 O 2.758061 3.346104 2.758018 4.388741 1.409633 20 H 4.423956 3.515067 3.660210 4.438252 2.248226 21 H 3.660196 4.056597 4.423930 5.078332 3.345995 22 O 4.174085 3.472122 2.693017 4.298326 1.220535 23 O 2.692999 4.337022 4.174021 5.339432 3.406719 16 17 18 19 20 16 C 0.000000 17 C 1.410110 0.000000 18 C 2.330075 1.488190 0.000000 19 O 2.360349 2.360349 1.409634 0.000000 20 H 1.092579 2.234379 3.345995 3.342150 0.000000 21 H 2.234380 1.092578 2.248226 3.342150 2.693921 22 O 2.503284 3.538910 3.406719 2.233958 2.931733 23 O 3.538910 2.503284 1.220535 2.233959 4.533156 21 22 23 21 H 0.000000 22 O 4.533155 0.000000 23 O 2.931733 4.437562 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 1.370644 1.355492 0.134233 2 6 0 1.370604 -1.355504 0.134263 3 6 0 2.306607 -0.698408 -0.663489 4 6 0 2.306626 0.698352 -0.663507 5 1 0 1.211812 2.441318 0.030754 6 1 0 1.211749 -2.441329 0.030812 7 1 0 2.915011 -1.254719 -1.390975 8 1 0 2.915043 1.254628 -1.391008 9 6 0 0.965842 0.761055 1.438906 10 1 0 1.692820 1.130599 2.215560 11 1 0 -0.044930 1.145984 1.744825 12 6 0 0.965815 -0.761025 1.438922 13 1 0 -0.044972 -1.145912 1.744843 14 1 0 1.692776 -1.130578 2.215588 15 6 0 -1.425085 -1.139813 -0.238440 16 6 0 -0.292080 -0.705059 -1.099834 17 6 0 -0.292074 0.705052 -1.099841 18 6 0 -1.425071 1.139824 -0.238447 19 8 0 -2.077232 0.000011 0.273977 20 1 0 0.066113 -1.346969 -1.908152 21 1 0 0.066126 1.346952 -1.908162 22 8 0 -1.885932 -2.218772 0.097973 23 8 0 -1.885902 2.218790 0.097964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200784 0.8808688 0.6754218 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 470.5608782729 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) = -0.504198513510E-01 A.U. after 13 cycles Convg = 0.3643D-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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000678 0.000000553 -0.000000601 2 6 0.000000213 -0.000000486 -0.000000457 3 6 0.000000367 -0.000000924 -0.000000154 4 6 0.000000350 0.000001002 -0.000000157 5 1 0.000000348 -0.000000103 0.000000202 6 1 0.000000124 -0.000000142 0.000000183 7 1 0.000000054 -0.000000005 0.000000040 8 1 0.000000078 0.000000008 0.000000072 9 6 0.000000171 0.000000034 0.000000175 10 1 -0.000000052 0.000000029 0.000000013 11 1 0.000000011 -0.000000110 0.000000110 12 6 -0.000000031 0.000000092 0.000000226 13 1 0.000000082 0.000000008 0.000000156 14 1 -0.000000017 -0.000000056 -0.000000004 15 6 -0.000000429 -0.000000280 -0.000000313 16 6 -0.000000167 -0.000000491 -0.000000255 17 6 0.000000336 0.000000451 0.000000107 18 6 -0.000000215 0.000000179 -0.000000046 19 8 -0.000000498 0.000000424 0.000000546 20 1 0.000000120 0.000000100 0.000000292 21 1 0.000000168 -0.000000041 0.000000085 22 8 -0.000000112 -0.000000137 -0.000000071 23 8 -0.000000223 -0.000000105 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001002 RMS 0.000000303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001041 RMS 0.000000141 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 --- -0.04362 0.00089 0.00232 0.00514 0.00560 Eigenvalues --- 0.00739 0.00814 0.00979 0.01024 0.01115 Eigenvalues --- 0.01119 0.01340 0.01427 0.01519 0.01691 Eigenvalues --- 0.01896 0.02152 0.02239 0.02297 0.02666 Eigenvalues --- 0.02737 0.03073 0.03468 0.03491 0.03686 Eigenvalues --- 0.05052 0.05057 0.05359 0.05913 0.06657 Eigenvalues --- 0.06997 0.07661 0.08356 0.09594 0.10949 Eigenvalues --- 0.11150 0.11699 0.11823 0.14908 0.19746 Eigenvalues --- 0.25197 0.26334 0.26931 0.27947 0.28755 Eigenvalues --- 0.29113 0.30097 0.30423 0.32120 0.32618 Eigenvalues --- 0.34182 0.35184 0.35295 0.36510 0.36667 Eigenvalues --- 0.36926 0.38894 0.48935 0.52918 0.56819 Eigenvalues --- 0.66433 1.17149 1.18055 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R14 R10 1 -0.40577 -0.40577 -0.23316 -0.23316 -0.18605 R5 D100 D103 D77 D114 1 -0.18605 0.14581 -0.14581 0.13416 -0.13415 RFO step: Lambda0=7.552986014D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000932 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 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R4 4.10146 0.00000 0.00000 -0.00001 -0.00001 4.10145 R5 4.57970 0.00000 0.00000 -0.00001 -0.00001 4.57969 R6 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R7 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R8 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R9 4.10144 0.00000 0.00000 0.00001 0.00001 4.10145 R10 4.57970 0.00000 0.00000 -0.00001 -0.00001 4.57969 R11 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R12 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 4.83805 0.00000 0.00000 0.00000 0.00000 4.83805 R15 4.83803 0.00000 0.00000 0.00002 0.00002 4.83805 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R18 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R19 4.56602 0.00000 0.00000 0.00001 0.00001 4.56603 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R22 4.56601 0.00000 0.00000 0.00002 0.00002 4.56603 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R29 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R30 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R31 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A3 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A4 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A5 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A6 1.41698 0.00000 0.00000 0.00001 0.00001 1.41699 A7 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A8 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A9 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A10 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A11 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A12 1.44799 0.00000 0.00000 0.00001 0.00001 1.44800 A13 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A14 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A15 1.74184 0.00000 0.00000 -0.00001 -0.00001 1.74184 A16 2.20234 0.00000 0.00000 -0.00001 -0.00001 2.20233 A17 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A18 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A19 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A20 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A21 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A22 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A23 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A24 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A27 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.86437 0.00000 0.00000 0.00001 0.00001 1.86438 A30 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A31 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A32 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A33 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A34 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A35 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A36 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A37 1.61179 0.00000 0.00000 -0.00001 -0.00001 1.61178 A38 1.53871 0.00000 0.00000 0.00002 0.00002 1.53872 A39 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A40 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A41 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A42 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A43 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A44 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A45 1.56425 0.00000 0.00000 0.00002 0.00002 1.56427 A46 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A47 1.30333 0.00000 0.00000 -0.00001 -0.00001 1.30331 A48 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A49 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A50 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A51 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A52 1.73815 0.00000 0.00000 0.00001 0.00001 1.73816 A53 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A54 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A55 1.30331 0.00000 0.00000 0.00000 0.00000 1.30331 A56 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A57 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A58 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A59 1.61179 0.00000 0.00000 -0.00001 -0.00001 1.61178 A60 1.53874 0.00000 0.00000 -0.00001 -0.00001 1.53872 A61 1.55797 0.00000 0.00000 0.00002 0.00002 1.55799 A62 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A63 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A64 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A65 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -2.94903 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D2 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D3 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D4 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71104 D5 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D6 1.77604 0.00000 0.00000 0.00000 0.00000 1.77605 D7 -1.63276 0.00000 0.00000 0.00000 0.00000 -1.63276 D8 1.33971 0.00000 0.00000 0.00000 0.00000 1.33971 D9 1.53274 0.00000 0.00000 0.00000 0.00000 1.53274 D10 -2.73730 0.00000 0.00000 0.00000 0.00000 -2.73730 D11 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D12 -1.21992 0.00000 0.00000 0.00002 0.00002 -1.21990 D13 0.79322 0.00000 0.00000 0.00002 0.00002 0.79324 D14 2.95667 0.00000 0.00000 0.00001 0.00001 2.95669 D15 -3.02480 0.00000 0.00000 0.00001 0.00001 -3.02479 D16 -1.01165 0.00000 0.00000 0.00001 0.00001 -1.01165 D17 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D18 -2.93478 0.00000 0.00000 0.00000 0.00000 -2.93477 D19 -0.92163 0.00000 0.00000 0.00000 0.00000 -0.92163 D20 1.24182 0.00000 0.00000 0.00000 0.00000 1.24182 D21 1.03614 0.00000 0.00000 0.00001 0.00001 1.03615 D22 2.97909 0.00000 0.00000 0.00001 0.00001 2.97911 D23 -1.07163 0.00000 0.00000 0.00001 0.00001 -1.07162 D24 0.87132 0.00000 0.00000 0.00001 0.00001 0.87134 D25 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D26 -0.02342 0.00000 0.00000 0.00000 0.00000 -0.02342 D27 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D28 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D29 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D30 -1.77604 0.00000 0.00000 -0.00001 -0.00001 -1.77605 D31 1.63276 0.00000 0.00000 0.00000 0.00000 1.63276 D32 -1.33970 0.00000 0.00000 -0.00001 -0.00001 -1.33971 D33 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D34 2.73729 0.00000 0.00000 0.00000 0.00000 2.73730 D35 -1.53275 0.00000 0.00000 0.00000 0.00000 -1.53274 D36 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D37 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D38 1.21990 0.00000 0.00000 0.00000 0.00000 1.21990 D39 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D40 1.01164 0.00000 0.00000 0.00000 0.00000 1.01165 D41 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D42 -1.24182 0.00000 0.00000 0.00000 0.00000 -1.24182 D43 0.92163 0.00000 0.00000 0.00000 0.00000 0.92163 D44 2.93478 0.00000 0.00000 0.00000 0.00000 2.93477 D45 -2.97911 0.00000 0.00000 0.00001 0.00001 -2.97911 D46 -1.03617 0.00000 0.00000 0.00001 0.00001 -1.03615 D47 -0.87134 0.00000 0.00000 0.00001 0.00001 -0.87134 D48 1.07160 0.00000 0.00000 0.00001 0.00001 1.07162 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -2.97311 0.00000 0.00000 -0.00001 -0.00001 -2.97312 D51 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.74075 0.00000 0.00000 -0.00001 -0.00001 0.74073 D54 2.76518 0.00000 0.00000 -0.00001 -0.00001 2.76516 D55 -1.45753 0.00000 0.00000 -0.00001 -0.00001 -1.45755 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.16553 0.00000 0.00000 0.00000 0.00000 -2.16554 D58 2.08839 0.00000 0.00000 0.00000 0.00000 2.08838 D59 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D60 2.02927 0.00000 0.00000 -0.00001 -0.00001 2.02927 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 2.16554 0.00000 0.00000 -0.00001 -0.00001 2.16554 D63 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D64 -2.02926 0.00000 0.00000 -0.00001 -0.00001 -2.02927 D65 -0.07008 0.00000 0.00000 0.00002 0.00002 -0.07006 D66 1.83229 0.00000 0.00000 0.00002 0.00002 1.83231 D67 -2.42383 0.00000 0.00000 0.00002 0.00002 -2.42381 D68 -0.74071 0.00000 0.00000 -0.00002 -0.00002 -0.74073 D69 1.45756 0.00000 0.00000 -0.00002 -0.00002 1.45755 D70 -2.76515 0.00000 0.00000 -0.00002 -0.00002 -2.76516 D71 0.07004 0.00000 0.00000 0.00002 0.00002 0.07006 D72 -1.83233 0.00000 0.00000 0.00002 0.00002 -1.83231 D73 2.42379 0.00000 0.00000 0.00002 0.00002 2.42381 D74 0.38825 0.00000 0.00000 -0.00001 -0.00001 0.38824 D75 0.79532 0.00000 0.00000 -0.00001 -0.00001 0.79531 D76 -1.56091 0.00000 0.00000 -0.00001 -0.00001 -1.56092 D77 2.05062 0.00000 0.00000 -0.00002 -0.00002 2.05060 D78 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D79 2.34631 0.00000 0.00000 0.00000 0.00000 2.34632 D80 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D81 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68159 D82 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D83 -0.79820 0.00000 0.00000 0.00000 0.00000 -0.79820 D84 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D85 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D86 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D87 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D88 -3.12316 0.00000 0.00000 0.00001 0.00001 -3.12316 D89 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D90 -0.00614 0.00000 0.00000 -0.00002 -0.00002 -0.00616 D91 -1.85304 0.00000 0.00000 -0.00002 -0.00002 -1.85306 D92 1.79217 0.00000 0.00000 -0.00002 -0.00002 1.79216 D93 0.00618 0.00000 0.00000 -0.00002 -0.00002 0.00616 D94 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D95 -1.84687 0.00000 0.00000 -0.00003 -0.00003 -1.84690 D96 1.79834 0.00000 0.00000 -0.00002 -0.00002 1.79831 D97 1.85305 0.00000 0.00000 0.00000 0.00000 1.85306 D98 1.84690 0.00000 0.00000 0.00000 0.00000 1.84690 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D101 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D102 -1.79831 0.00000 0.00000 0.00000 0.00000 -1.79831 D103 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D104 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D105 -0.38823 0.00000 0.00000 -0.00001 -0.00001 -0.38824 D106 -1.93925 0.00000 0.00000 0.00000 0.00000 -1.93924 D107 1.20526 0.00000 0.00000 0.00001 0.00001 1.20527 D108 -0.79530 0.00000 0.00000 -0.00001 -0.00001 -0.79531 D109 -2.34632 0.00000 0.00000 0.00001 0.00001 -2.34632 D110 0.79819 0.00000 0.00000 0.00001 0.00001 0.79820 D111 1.56093 0.00000 0.00000 -0.00001 -0.00001 1.56092 D112 0.00992 0.00000 0.00000 0.00001 0.00001 0.00992 D113 -3.12876 0.00000 0.00000 0.00001 0.00001 -3.12875 D114 -2.05058 0.00000 0.00000 -0.00001 -0.00001 -2.05060 D115 2.68158 0.00000 0.00000 0.00000 0.00000 2.68159 D116 -0.45709 0.00000 0.00000 0.00001 0.00001 -0.45709 D117 -1.61923 0.00000 0.00000 0.00001 0.00001 -1.61922 D118 -0.01612 0.00000 0.00000 -0.00001 -0.00001 -0.01613 D119 3.12317 0.00000 0.00000 -0.00001 -0.00001 3.12316 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.872496D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1022 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1704 -DE/DX = 0.0 ! ! R5 R(1,21) 2.4235 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1022 -DE/DX = 0.0 ! ! R8 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R9 R(2,16) 2.1704 -DE/DX = 0.0 ! ! R10 R(2,20) 2.4235 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,17) 2.5602 -DE/DX = 0.0 ! ! R15 R(6,16) 2.5602 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R17 R(9,11) 1.124 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R19 R(11,18) 2.4162 -DE/DX = 0.0 ! ! R20 R(12,13) 1.124 -DE/DX = 0.0 ! ! R21 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R22 R(13,15) 2.4162 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R24 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R25 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R27 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R29 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R30 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R31 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.4824 -DE/DX = 0.0 ! ! A2 A(4,1,9) 119.6949 -DE/DX = 0.0 ! ! A3 A(4,1,17) 92.7343 -DE/DX = 0.0 ! ! A4 A(4,1,21) 82.9644 -DE/DX = 0.0 ! ! A5 A(5,1,9) 115.8573 -DE/DX = 0.0 ! ! A6 A(5,1,21) 81.1869 -DE/DX = 0.0 ! ! A7 A(9,1,17) 99.7999 -DE/DX = 0.0 ! ! A8 A(9,1,21) 126.184 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.4823 -DE/DX = 0.0 ! ! A10 A(3,2,12) 119.6948 -DE/DX = 0.0 ! ! A11 A(3,2,16) 92.7343 -DE/DX = 0.0 ! ! A12 A(3,2,20) 82.9639 -DE/DX = 0.0 ! ! A13 A(6,2,12) 115.8572 -DE/DX = 0.0 ! ! A14 A(6,2,20) 81.1874 -DE/DX = 0.0 ! ! A15 A(12,2,16) 99.8003 -DE/DX = 0.0 ! ! A16 A(12,2,20) 126.1846 -DE/DX = 0.0 ! ! A17 A(2,3,4) 118.1163 -DE/DX = 0.0 ! ! A18 A(2,3,7) 120.7678 -DE/DX = 0.0 ! ! A19 A(4,3,7) 120.3949 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.1163 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.7678 -DE/DX = 0.0 ! ! A22 A(3,4,8) 120.3949 -DE/DX = 0.0 ! ! A23 A(1,9,10) 107.3148 -DE/DX = 0.0 ! ! A24 A(1,9,11) 110.246 -DE/DX = 0.0 ! ! A25 A(1,9,12) 113.5174 -DE/DX = 0.0 ! ! A26 A(10,9,11) 106.2855 -DE/DX = 0.0 ! ! A27 A(10,9,12) 109.1564 -DE/DX = 0.0 ! ! A28 A(11,9,12) 110.0256 -DE/DX = 0.0 ! ! A29 A(9,11,18) 106.8206 -DE/DX = 0.0 ! ! A30 A(2,12,9) 113.5175 -DE/DX = 0.0 ! ! A31 A(2,12,13) 110.246 -DE/DX = 0.0 ! ! A32 A(2,12,14) 107.3149 -DE/DX = 0.0 ! ! A33 A(9,12,13) 110.0255 -DE/DX = 0.0 ! ! A34 A(9,12,14) 109.1564 -DE/DX = 0.0 ! ! A35 A(13,12,14) 106.2855 -DE/DX = 0.0 ! ! A36 A(12,13,15) 106.8209 -DE/DX = 0.0 ! ! A37 A(13,15,16) 92.3488 -DE/DX = 0.0 ! ! A38 A(13,15,19) 88.1614 -DE/DX = 0.0 ! ! A39 A(13,15,22) 89.2663 -DE/DX = 0.0 ! ! A40 A(16,15,19) 109.0508 -DE/DX = 0.0 ! ! A41 A(16,15,22) 134.8497 -DE/DX = 0.0 ! ! A42 A(19,15,22) 116.0993 -DE/DX = 0.0 ! ! A43 A(2,16,15) 99.5882 -DE/DX = 0.0 ! ! A44 A(2,16,17) 107.439 -DE/DX = 0.0 ! ! A45 A(6,16,15) 89.625 -DE/DX = 0.0 ! ! A46 A(6,16,17) 132.7019 -DE/DX = 0.0 ! ! A47 A(6,16,20) 74.6753 -DE/DX = 0.0 ! ! A48 A(15,16,17) 106.9862 -DE/DX = 0.0 ! ! A49 A(15,16,20) 120.4101 -DE/DX = 0.0 ! ! A50 A(17,16,20) 125.9807 -DE/DX = 0.0 ! ! A51 A(1,17,16) 107.4388 -DE/DX = 0.0 ! ! A52 A(1,17,18) 99.5888 -DE/DX = 0.0 ! ! A53 A(5,17,16) 132.7016 -DE/DX = 0.0 ! ! A54 A(5,17,18) 89.626 -DE/DX = 0.0 ! ! A55 A(5,17,21) 74.6743 -DE/DX = 0.0 ! ! A56 A(16,17,18) 106.9863 -DE/DX = 0.0 ! ! A57 A(16,17,21) 125.9809 -DE/DX = 0.0 ! ! A58 A(18,17,21) 120.4102 -DE/DX = 0.0 ! ! A59 A(11,18,17) 92.3487 -DE/DX = 0.0 ! ! A60 A(11,18,19) 88.1631 -DE/DX = 0.0 ! ! A61 A(11,18,23) 89.265 -DE/DX = 0.0 ! ! A62 A(17,18,19) 109.0508 -DE/DX = 0.0 ! ! A63 A(17,18,23) 134.8497 -DE/DX = 0.0 ! ! A64 A(19,18,23) 116.0993 -DE/DX = 0.0 ! ! A65 A(15,19,18) 107.9172 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -168.9672 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 1.3423 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 34.3589 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -155.3315 -DE/DX = 0.0 ! ! D5 D(17,1,4,3) -68.5497 -DE/DX = 0.0 ! ! D6 D(17,1,4,8) 101.7598 -DE/DX = 0.0 ! ! D7 D(21,1,4,3) -93.5501 -DE/DX = 0.0 ! ! D8 D(21,1,4,8) 76.7595 -DE/DX = 0.0 ! ! D9 D(4,1,9,10) 87.8195 -DE/DX = 0.0 ! ! D10 D(4,1,9,11) -156.8358 -DE/DX = 0.0 ! ! D11 D(4,1,9,12) -32.8793 -DE/DX = 0.0 ! ! D12 D(5,1,9,10) -69.8963 -DE/DX = 0.0 ! ! D13 D(5,1,9,11) 45.4484 -DE/DX = 0.0 ! ! D14 D(5,1,9,12) 169.4049 -DE/DX = 0.0 ! ! D15 D(17,1,9,10) -173.3082 -DE/DX = 0.0 ! ! D16 D(17,1,9,11) -57.9635 -DE/DX = 0.0 ! ! D17 D(17,1,9,12) 65.993 -DE/DX = 0.0 ! ! D18 D(21,1,9,10) -168.1502 -DE/DX = 0.0 ! ! D19 D(21,1,9,11) -52.8055 -DE/DX = 0.0 ! ! D20 D(21,1,9,12) 71.151 -DE/DX = 0.0 ! ! D21 D(4,1,17,16) 59.3666 -DE/DX = 0.0 ! ! D22 D(4,1,17,18) 170.6894 -DE/DX = 0.0 ! ! D23 D(9,1,17,16) -61.3998 -DE/DX = 0.0 ! ! D24 D(9,1,17,18) 49.9231 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 168.9676 -DE/DX = 0.0 ! ! D26 D(6,2,3,7) -1.3419 -DE/DX = 0.0 ! ! D27 D(12,2,3,4) -34.3592 -DE/DX = 0.0 ! ! D28 D(12,2,3,7) 155.3314 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 68.55 -DE/DX = 0.0 ! ! D30 D(16,2,3,7) -101.7595 -DE/DX = 0.0 ! ! D31 D(20,2,3,4) 93.5501 -DE/DX = 0.0 ! ! D32 D(20,2,3,7) -76.7593 -DE/DX = 0.0 ! ! D33 D(3,2,12,9) 32.8789 -DE/DX = 0.0 ! ! D34 D(3,2,12,13) 156.8353 -DE/DX = 0.0 ! ! D35 D(3,2,12,14) -87.8199 -DE/DX = 0.0 ! ! D36 D(6,2,12,9) -169.4058 -DE/DX = 0.0 ! ! D37 D(6,2,12,13) -45.4494 -DE/DX = 0.0 ! ! D38 D(6,2,12,14) 69.8953 -DE/DX = 0.0 ! ! D39 D(16,2,12,9) -65.9935 -DE/DX = 0.0 ! ! D40 D(16,2,12,13) 57.9629 -DE/DX = 0.0 ! ! D41 D(16,2,12,14) 173.3076 -DE/DX = 0.0 ! ! D42 D(20,2,12,9) -71.1509 -DE/DX = 0.0 ! ! D43 D(20,2,12,13) 52.8056 -DE/DX = 0.0 ! ! D44 D(20,2,12,14) 168.1503 -DE/DX = 0.0 ! ! D45 D(3,2,16,15) -170.6907 -DE/DX = 0.0 ! ! D46 D(3,2,16,17) -59.368 -DE/DX = 0.0 ! ! D47 D(12,2,16,15) -49.9243 -DE/DX = 0.0 ! ! D48 D(12,2,16,17) 61.3984 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0003 -DE/DX = 0.0 ! ! D50 D(2,3,4,8) -170.3468 -DE/DX = 0.0 ! ! D51 D(7,3,4,1) 170.3472 -DE/DX = 0.0 ! ! D52 D(7,3,4,8) 0.0002 -DE/DX = 0.0 ! ! D53 D(1,9,11,18) 42.4416 -DE/DX = 0.0 ! ! D54 D(10,9,11,18) 158.433 -DE/DX = 0.0 ! ! D55 D(12,9,11,18) -83.5105 -DE/DX = 0.0 ! ! D56 D(1,9,12,2) 0.0003 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -124.076 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 119.6556 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) -119.655 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.2687 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.0003 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) 124.0765 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0003 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.2681 -DE/DX = 0.0 ! ! D65 D(9,11,18,17) -4.0152 -DE/DX = 0.0 ! ! D66 D(9,11,18,19) 104.9827 -DE/DX = 0.0 ! ! D67 D(9,11,18,23) -138.8751 -DE/DX = 0.0 ! ! D68 D(2,12,13,15) -42.4398 -DE/DX = 0.0 ! ! D69 D(9,12,13,15) 83.5122 -DE/DX = 0.0 ! ! D70 D(14,12,13,15) -158.4312 -DE/DX = 0.0 ! ! D71 D(12,13,15,16) 4.013 -DE/DX = 0.0 ! ! D72 D(12,13,15,19) -104.9848 -DE/DX = 0.0 ! ! D73 D(12,13,15,22) 138.8729 -DE/DX = 0.0 ! ! D74 D(13,15,16,2) 22.2452 -DE/DX = 0.0 ! ! D75 D(13,15,16,6) 45.5687 -DE/DX = 0.0 ! ! D76 D(13,15,16,17) -89.4335 -DE/DX = 0.0 ! ! D77 D(13,15,16,20) 117.4916 -DE/DX = 0.0 ! ! D78 D(19,15,16,2) 111.1102 -DE/DX = 0.0 ! ! D79 D(19,15,16,6) 134.4337 -DE/DX = 0.0 ! ! D80 D(19,15,16,17) -0.5685 -DE/DX = 0.0 ! ! D81 D(19,15,16,20) -153.6434 -DE/DX = 0.0 ! ! D82 D(22,15,16,2) -69.057 -DE/DX = 0.0 ! ! D83 D(22,15,16,6) -45.7335 -DE/DX = 0.0 ! ! D84 D(22,15,16,17) 179.2642 -DE/DX = 0.0 ! ! D85 D(22,15,16,20) 26.1894 -DE/DX = 0.0 ! ! D86 D(13,15,19,18) 92.7746 -DE/DX = 0.0 ! ! D87 D(16,15,19,18) 0.9239 -DE/DX = 0.0 ! ! D88 D(22,15,19,18) -178.9441 -DE/DX = 0.0 ! ! D89 D(2,16,17,1) 0.0008 -DE/DX = 0.0 ! ! D90 D(2,16,17,5) -0.3517 -DE/DX = 0.0 ! ! D91 D(2,16,17,18) -106.1711 -DE/DX = 0.0 ! ! D92 D(2,16,17,21) 102.6839 -DE/DX = 0.0 ! ! D93 D(6,16,17,1) 0.3541 -DE/DX = 0.0 ! ! D94 D(6,16,17,5) 0.0016 -DE/DX = 0.0 ! ! D95 D(6,16,17,18) -105.8179 -DE/DX = 0.0 ! ! D96 D(6,16,17,21) 103.0372 -DE/DX = 0.0 ! ! D97 D(15,16,17,1) 106.1722 -DE/DX = 0.0 ! ! D98 D(15,16,17,5) 105.8197 -DE/DX = 0.0 ! ! D99 D(15,16,17,18) 0.0002 -DE/DX = 0.0 ! ! D100 D(15,16,17,21) -151.1447 -DE/DX = 0.0 ! ! D101 D(20,16,17,1) -102.6832 -DE/DX = 0.0 ! ! D102 D(20,16,17,5) -103.0357 -DE/DX = 0.0 ! ! D103 D(20,16,17,18) 151.1448 -DE/DX = 0.0 ! ! D104 D(20,16,17,21) -0.0002 -DE/DX = 0.0 ! ! D105 D(1,17,18,11) -22.2439 -DE/DX = 0.0 ! ! D106 D(1,17,18,19) -111.1106 -DE/DX = 0.0 ! ! D107 D(1,17,18,23) 69.0564 -DE/DX = 0.0 ! ! D108 D(5,17,18,11) -45.5676 -DE/DX = 0.0 ! ! D109 D(5,17,18,19) -134.4343 -DE/DX = 0.0 ! ! D110 D(5,17,18,23) 45.7328 -DE/DX = 0.0 ! ! D111 D(16,17,18,11) 89.4349 -DE/DX = 0.0 ! ! D112 D(16,17,18,19) 0.5682 -DE/DX = 0.0 ! ! D113 D(16,17,18,23) -179.2648 -DE/DX = 0.0 ! ! D114 D(21,17,18,11) -117.4898 -DE/DX = 0.0 ! ! D115 D(21,17,18,19) 153.6434 -DE/DX = 0.0 ! ! D116 D(21,17,18,23) -26.1895 -DE/DX = 0.0 ! ! D117 D(11,18,19,15) -92.775 -DE/DX = 0.0 ! ! D118 D(17,18,19,15) -0.9238 -DE/DX = 0.0 ! ! D119 D(23,18,19,15) 178.9443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390074 1.355377 0.161269 2 6 0 1.389555 -1.355619 0.162279 3 6 0 2.343596 -0.698972 -0.614192 4 6 0 2.343861 0.697787 -0.614714 5 1 0 1.233831 2.441191 0.053806 6 1 0 1.232905 -2.441454 0.055631 7 1 0 2.968309 -1.255651 -1.327434 8 1 0 2.968783 1.253695 -1.328375 9 6 0 0.955565 0.761486 1.456602 10 1 0 1.664736 1.131192 2.249473 11 1 0 -0.061843 1.146696 1.739287 12 6 0 0.955270 -0.760595 1.457168 13 1 0 -0.062289 -1.145199 1.740134 14 1 0 1.664293 -1.129985 2.250318 15 6 0 -1.396884 -1.139595 -0.274062 16 6 0 -0.244483 -0.705346 -1.109592 17 6 0 -0.244228 0.704764 -1.110109 18 6 0 -1.396469 1.140042 -0.274894 19 8 0 -2.060329 0.000526 0.222961 20 1 0 0.131909 -1.347612 -1.909312 21 1 0 0.132397 1.346308 -1.910297 22 8 0 -1.865462 -2.218353 0.052162 23 8 0 -1.864650 2.219209 0.050546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710996 0.000000 3 C 2.393928 1.394377 0.000000 4 C 1.394376 2.393929 1.396760 0.000000 5 H 1.102249 3.801550 3.396826 2.172221 0.000000 6 H 3.801551 1.102249 2.172220 3.396826 4.882646 7 H 3.394780 2.172948 1.099487 2.171135 4.310787 8 H 2.172948 3.394780 2.171135 1.099487 2.516075 9 C 1.489763 2.519077 2.889248 2.494349 2.206055 10 H 2.118088 3.258271 3.465679 2.975336 2.592823 11 H 2.154473 3.294706 3.838162 3.395623 2.489042 12 C 2.519076 1.489763 2.494349 2.889249 3.506915 13 H 3.294701 2.154473 3.395622 3.838160 4.169631 14 H 3.258274 2.118089 2.975339 3.465686 4.214649 15 C 3.765838 2.828657 3.781670 4.181530 4.455355 16 C 2.921206 2.170389 2.635074 2.985501 3.666007 17 C 2.170402 2.921198 2.985506 2.635085 2.560183 18 C 2.828679 3.765816 4.181528 3.781684 2.952881 19 O 3.707386 3.707359 4.537034 4.537044 4.103286 20 H 3.629936 2.423474 2.643791 3.279082 4.407164 21 H 2.423473 3.629935 3.279095 2.643802 2.503923 22 O 4.835490 3.369209 4.524236 5.164010 5.596157 23 O 3.369228 4.835465 5.164009 4.524253 3.106424 6 7 8 9 10 6 H 0.000000 7 H 2.516073 0.000000 8 H 4.310786 2.509346 0.000000 9 C 3.506916 3.983822 3.471515 0.000000 10 H 4.214644 4.493394 3.810059 1.126167 0.000000 11 H 4.169640 4.935369 4.313548 1.124018 1.800446 12 C 2.206054 3.471515 3.983824 1.522081 2.170241 13 H 2.489047 4.313548 4.935367 2.179877 2.902412 14 H 2.592817 3.810061 4.493404 2.170241 2.261177 15 C 2.952851 4.491990 5.089053 3.484727 4.571457 16 C 2.560174 3.266852 3.769720 3.190150 4.278003 17 C 3.666001 3.769728 3.266865 2.833853 3.887516 18 C 4.455331 5.089054 4.492011 2.945071 3.967805 19 O 4.103250 5.410074 5.410088 3.346124 4.388766 20 H 2.503934 2.896930 3.892575 4.056609 5.078338 21 H 4.407169 3.892598 2.896946 3.515058 4.438246 22 O 3.106391 5.118146 6.109904 4.337059 5.339468 23 O 5.596129 6.109908 5.118175 3.472112 4.298328 11 12 13 14 15 11 H 0.000000 12 C 2.179878 0.000000 13 H 2.291896 1.124018 0.000000 14 H 2.902409 1.126166 1.800446 0.000000 15 C 3.326114 2.945068 2.416229 3.967794 0.000000 16 C 3.402871 2.833851 2.889222 3.887511 1.488190 17 C 2.889226 3.190138 3.402845 4.277994 2.330075 18 C 2.416235 3.484700 3.326063 4.571431 2.279637 19 O 2.758061 3.346104 2.758018 4.388741 1.409633 20 H 4.423956 3.515067 3.660210 4.438252 2.248226 21 H 3.660196 4.056597 4.423930 5.078332 3.345995 22 O 4.174085 3.472122 2.693017 4.298326 1.220535 23 O 2.692999 4.337022 4.174021 5.339432 3.406719 16 17 18 19 20 16 C 0.000000 17 C 1.410110 0.000000 18 C 2.330075 1.488190 0.000000 19 O 2.360349 2.360349 1.409634 0.000000 20 H 1.092579 2.234379 3.345995 3.342150 0.000000 21 H 2.234380 1.092578 2.248226 3.342150 2.693921 22 O 2.503284 3.538910 3.406719 2.233958 2.931733 23 O 3.538910 2.503284 1.220535 2.233959 4.533156 21 22 23 21 H 0.000000 22 O 4.533155 0.000000 23 O 2.931733 4.437562 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 1.370644 1.355492 0.134233 2 6 0 1.370604 -1.355504 0.134263 3 6 0 2.306607 -0.698408 -0.663489 4 6 0 2.306626 0.698352 -0.663507 5 1 0 1.211812 2.441318 0.030754 6 1 0 1.211749 -2.441329 0.030812 7 1 0 2.915011 -1.254719 -1.390975 8 1 0 2.915043 1.254628 -1.391008 9 6 0 0.965842 0.761055 1.438906 10 1 0 1.692820 1.130599 2.215560 11 1 0 -0.044930 1.145984 1.744825 12 6 0 0.965815 -0.761025 1.438922 13 1 0 -0.044972 -1.145912 1.744843 14 1 0 1.692776 -1.130578 2.215588 15 6 0 -1.425085 -1.139813 -0.238440 16 6 0 -0.292080 -0.705059 -1.099834 17 6 0 -0.292074 0.705052 -1.099841 18 6 0 -1.425071 1.139824 -0.238447 19 8 0 -2.077232 0.000011 0.273977 20 1 0 0.066113 -1.346969 -1.908152 21 1 0 0.066126 1.346952 -1.908162 22 8 0 -1.885932 -2.218772 0.097973 23 8 0 -1.885902 2.218790 0.097964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200784 0.8808688 0.6754218 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080714 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080716 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148964 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148967 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861887 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892503 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892504 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677298 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205186 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205192 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677297 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 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 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829378 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829378 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263259 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263259 Mulliken atomic charges: 1 1 C -0.080714 2 C -0.080716 3 C -0.148964 4 C -0.148967 5 H 0.138113 6 H 0.138113 7 H 0.140077 8 H 0.140077 9 C -0.151514 10 H 0.102900 11 H 0.107497 12 C -0.151514 13 H 0.107496 14 H 0.102900 15 C 0.322702 16 C -0.205186 17 C -0.205192 18 C 0.322703 19 O -0.264536 20 H 0.170622 21 H 0.170622 22 O -0.263259 23 O -0.263259 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057400 2 C 0.057397 3 C -0.008888 4 C -0.008891 9 C 0.058882 12 C 0.058882 15 C 0.322702 16 C -0.034564 17 C -0.034570 18 C 0.322703 19 O -0.264536 22 O -0.263259 23 O -0.263259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.119434 2 C -0.119451 3 C -0.157079 4 C -0.157091 5 H 0.098364 6 H 0.098366 7 H 0.140652 8 H 0.140652 9 C -0.063178 10 H 0.058142 11 H 0.057114 12 C -0.063176 13 H 0.057113 14 H 0.058142 15 C 1.154988 16 C -0.136058 17 C -0.136078 18 C 1.154994 19 O -0.819596 20 H 0.094450 21 H 0.094451 22 O -0.718153 23 O -0.718154 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021070 2 C -0.021085 3 C -0.016427 4 C -0.016439 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.052078 10 H 0.000000 11 H 0.000000 12 C 0.052080 13 H 0.000000 14 H 0.000000 15 C 1.154988 16 C -0.041608 17 C -0.041627 18 C 1.154994 19 O -0.819596 20 H 0.000000 21 H 0.000000 22 O -0.718153 23 O -0.718154 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0000 Z= -1.7788 Tot= 5.5639 N-N= 4.705608782729D+02 E-N=-8.432732120664D+02 KE=-4.715049330506D+01 Exact polarizability: 112.808 0.000 122.737 -7.070 0.000 70.265 Approx polarizability: 87.612 0.000 117.866 -8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1896 -1.4479 -1.3455 -0.0047 0.2158 1.0344 Low frequencies --- 2.1381 60.8538 123.8673 ****** 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 -- -812.1896 60.8538 123.8673 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8948 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 6 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 7 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 8 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 9 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 10 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 13 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 14 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 15 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 21 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2160 167.4988 218.9250 Red. masses -- 8.3668 14.3973 4.4336 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1510 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 5 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 6 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 7 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 8 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 9 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 10 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 11 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 12 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 13 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 14 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 19 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 21 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 7 8 9 A A A Frequencies -- 234.7620 257.8378 359.4515 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3485 0.1318 2.8087 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 2 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 3 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 4 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 5 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 6 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 7 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 8 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 9 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 10 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 0.33 0.01 -0.12 11 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 12 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 13 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 0.20 0.00 0.24 14 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 15 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.06 16 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 18 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.06 19 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 20 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 21 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 22 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 23 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6282 446.5995 500.8201 Red. masses -- 11.0338 7.0440 2.1241 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 0.10 0.01 0.05 0.08 0.03 0.07 2 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 3 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 -0.02 0.13 4 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 5 1 0.12 0.03 0.10 0.02 -0.01 0.05 0.10 0.03 0.08 6 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 7 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 8 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 9 6 -0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 10 1 -0.10 0.01 0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 11 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 12 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 13 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 14 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 15 6 0.13 -0.01 -0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 16 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 19 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 20 1 0.20 0.02 -0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 21 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 22 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9203 581.9279 601.5123 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4597 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 2 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 3 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 4 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 5 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 6 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 7 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 8 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 9 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 10 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 11 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 12 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 13 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 14 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 15 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 16 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 17 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 18 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 20 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 21 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 22 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 23 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2420 698.0952 734.5352 Red. masses -- 6.7830 12.1762 6.0655 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2674 0.8737 4.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 2 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 4 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 6 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 7 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 8 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 9 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 10 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 11 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 13 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 15 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 16 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 17 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 18 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 19 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 20 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 21 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 22 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 23 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5549 802.3424 819.7746 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5756 72.0890 0.3779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 5 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 6 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 7 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 8 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 9 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 10 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 11 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 12 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 13 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 14 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 15 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 21 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5853 891.9303 971.0805 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6384 1.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 2 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 3 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 0.03 0.09 4 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 5 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 0.18 -0.01 0.15 6 1 0.51 -0.18 0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 7 1 0.05 0.01 0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 8 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 9 6 0.03 0.02 0.06 -0.02 0.01 0.00 0.02 0.02 0.07 10 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 11 1 -0.03 0.03 -0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 12 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 13 1 0.03 0.03 0.11 0.04 -0.08 0.07 0.02 0.02 0.05 14 1 0.14 0.03 -0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 15 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 16 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 21 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7599 984.8493 996.8596 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 2 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 4 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 5 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 6 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 7 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 8 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 9 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 10 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 11 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 12 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 13 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 14 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 15 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 17 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 18 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 21 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1433 1063.8565 1068.9956 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0559 1.9138 19.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 2 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 3 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 4 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 5 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 6 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 7 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 8 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 9 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 10 1 -0.21 0.04 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 11 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 12 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 13 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 14 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 15 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 16 6 0.00 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 17 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 18 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 19 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 20 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 21 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9813 1099.5872 1101.8410 Red. masses -- 1.1732 5.1438 1.6994 Frc consts -- 0.8303 3.6643 1.2156 IR Inten -- 3.2130 2.8589 9.3836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 2 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 3 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 6 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 7 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 8 1 -0.01 0.00 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 9 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 10 1 0.01 0.11 -0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 11 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 12 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 13 1 -0.02 0.03 0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 14 1 0.01 -0.11 -0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 17 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 18 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 19 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 20 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 21 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 22 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 23 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6182 1167.4999 1182.3580 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 2 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 4 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 5 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 6 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 7 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 8 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 9 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 10 1 0.09 0.38 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 11 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 12 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 13 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 14 1 0.09 -0.38 -0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 15 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 21 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7002 1203.0928 1208.2674 Red. masses -- 1.4778 1.5013 2.0269 Frc consts -- 1.2511 1.2803 1.7434 IR Inten -- 92.0814 0.8587 162.6656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 2 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 3 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 4 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 5 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 6 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 7 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 8 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 9 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 10 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 11 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 12 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 13 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 14 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 15 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 16 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 17 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 18 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 21 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7587 1303.9953 1335.8899 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 2 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 3 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 4 6 -0.02 0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 5 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 6 1 -0.12 0.01 0.23 0.03 0.00 0.00 0.20 0.02 -0.31 7 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 8 1 -0.03 0.04 0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 9 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 10 1 0.07 0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 11 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 13 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 14 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 15 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 17 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 21 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5407 1401.5419 1409.4239 Red. masses -- 8.1497 1.1166 3.5020 Frc consts -- 9.2979 1.2923 4.0987 IR Inten -- 220.4125 5.3845 1.5324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 2 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 5 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 6 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 7 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 8 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 9 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 10 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.07 -0.19 0.19 11 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 12 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 13 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 14 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.07 0.19 0.19 15 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 21 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1985 1442.3971 1470.7334 Red. masses -- 1.1212 2.2877 6.0533 Frc consts -- 1.3230 2.8042 7.7145 IR Inten -- 3.2351 2.8754 95.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 2 6 0.00 0.01 0.00 -0.02 0.08 0.08 0.02 0.06 -0.18 3 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 4 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 5 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 6 1 0.00 0.01 -0.01 0.05 0.07 -0.02 0.13 0.01 0.11 7 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 8 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 9 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 10 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 11 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 12 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 13 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 14 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 21 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 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 -- 1544.1352 1665.6983 1691.7649 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4321 15.6717 14.1495 IR Inten -- 1.9071 14.3372 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 3 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 4 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 5 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 6 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 7 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 8 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 9 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 10 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 13 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 14 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 21 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7303 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3484 202.3286 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 11 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 13 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 14 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 15 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 23 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4052 3071.9410 3073.1779 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0993 11.7116 4.7068 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 10 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 -0.31 -0.14 -0.31 11 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 0.49 -0.18 -0.13 12 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 13 1 0.38 0.16 -0.14 0.50 0.18 -0.14 -0.49 -0.18 0.13 14 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 0.31 -0.14 0.31 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3165.2077 3166.3751 3186.6599 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6940 4.6756 32.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 5 1 -0.10 0.69 -0.07 -0.10 0.68 -0.07 -0.02 0.11 -0.01 6 1 0.10 0.68 0.07 -0.10 -0.68 -0.07 0.02 0.11 0.01 7 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 8 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.01 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 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 -- 3196.8602 3224.5026 3230.5986 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2444 46.3276 82.8261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 6 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 7 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 0.23 -0.41 -0.52 21 1 0.01 0.02 -0.02 0.24 0.41 -0.52 0.23 0.41 -0.52 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 1479.201072048.819612672.02105 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.8 (Joules/Mol) 116.27791 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.55 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.43 1788.05 1876.16 1922.05 2002.11 2016.50 2027.84 2036.15 2075.29 2116.05 2221.66 2396.57 2434.07 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.33 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165076D-68 -68.782315 -158.377134 Total V=0 0.281761D+17 16.449881 37.877252 Vib (Bot) 0.173515D-82 -82.760663 -190.563468 Vib (Bot) 1 0.339309D+01 0.530595 1.221740 Vib (Bot) 2 0.164831D+01 0.217039 0.499751 Vib (Bot) 3 0.146089D+01 0.164616 0.379043 Vib (Bot) 4 0.120412D+01 0.080671 0.185753 Vib (Bot) 5 0.903929D+00 -0.043866 -0.101004 Vib (Bot) 6 0.837208D+00 -0.077167 -0.177683 Vib (Bot) 7 0.754108D+00 -0.122566 -0.282220 Vib (Bot) 8 0.510104D+00 -0.292342 -0.673141 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385042D+00 -0.414492 -0.954402 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114958 Vib (Bot) 12 0.281465D+00 -0.550576 -1.267748 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394914 Vib (V=0) 0.296165D+03 2.471534 5.690917 Vib (V=0) 1 0.392973D+01 0.594363 1.368571 Vib (V=0) 2 0.222248D+01 0.346837 0.798622 Vib (V=0) 3 0.204408D+01 0.310498 0.714948 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153300D+01 0.185542 0.427226 Vib (V=0) 6 0.147515D+01 0.168836 0.388759 Vib (V=0) 7 0.140481D+01 0.147617 0.339901 Vib (V=0) 8 0.121429D+01 0.084321 0.194157 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008032 13.834005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000678 0.000000553 -0.000000601 2 6 0.000000213 -0.000000486 -0.000000457 3 6 0.000000367 -0.000000924 -0.000000154 4 6 0.000000350 0.000001002 -0.000000157 5 1 0.000000348 -0.000000103 0.000000202 6 1 0.000000124 -0.000000142 0.000000183 7 1 0.000000054 -0.000000005 0.000000040 8 1 0.000000078 0.000000008 0.000000072 9 6 0.000000171 0.000000034 0.000000175 10 1 -0.000000052 0.000000029 0.000000013 11 1 0.000000011 -0.000000110 0.000000110 12 6 -0.000000031 0.000000092 0.000000226 13 1 0.000000082 0.000000008 0.000000156 14 1 -0.000000017 -0.000000056 -0.000000004 15 6 -0.000000429 -0.000000280 -0.000000313 16 6 -0.000000167 -0.000000491 -0.000000255 17 6 0.000000336 0.000000451 0.000000107 18 6 -0.000000215 0.000000179 -0.000000046 19 8 -0.000000498 0.000000424 0.000000546 20 1 0.000000120 0.000000100 0.000000292 21 1 0.000000168 -0.000000041 0.000000085 22 8 -0.000000112 -0.000000137 -0.000000071 23 8 -0.000000223 -0.000000105 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001002 RMS 0.000000303 1\1\GINC-CX1-7-36-1\Freq\RAM1\ZDO\C10H10O3\SCAN-USER-1\11-Nov-2011\0\\ # opt=(calcall,ts,modredundant,noeigen) am1 geom=connectivity\\Title C ard Required\\0,1\C,1.3900740645,1.35537709,0.1612685523\C,1.389554840 1,-1.3556186723,0.1622789896\C,2.3435959759,-0.6989721842,-0.614191737 5\C,2.3438612966,0.6977874687,-0.6147144813\H,1.233830785,2.4411912975 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 11 10:39:52 2011.