Entering Link 1 = C:\G09W\l1.exe PID= 1691. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %chk=D:\mod3\pt3\iii\azr07_ts_exo_opt.chk ------------------------------------------------------- # opt=(calcall,qst3,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=203,38=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=20,27=203/3(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=20,27=203/3(-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 0.08887 -2.18346 -0.07632 C 1.24311 -1.49763 -0.09617 C 1.24288 -0.05282 0.02006 C 0.08844 0.63265 0. C -1.22815 -0.02778 -0.17511 C -1.2279 -1.52342 0.09896 H 0.06747 -3.28061 -0.15649 H 2.21667 -1.99832 -0.20071 H 2.21627 0.44818 0.12464 H 0.06671 1.72982 0.07979 H -1.56556 0.15761 -1.23331 H -1.98364 0.46412 0.49524 H -1.98338 -2.01557 -0.57118 H -1.56501 -1.70884 1.15728 C -0.13199 -0.45859 5.30649 C -1.59296 -0.13223 5.27098 O -2.31011 -1.33427 5.10733 C -1.37087 -2.38273 5.04007 C -0.00021 -1.79384 5.16937 O -2.24274 0.89317 5.34985 O -1.8083 -3.50894 4.89793 H 0.89474 -2.41654 5.14565 H 0.62494 0.31726 5.42636 --------------------- exo transition series --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.61519 1.00765 -0.00322 C -0.24544 -0.24599 -0.00322 C 0.45373 -1.39502 0.00849 C 1.96257 -1.20666 0.01928 C 2.30919 -0.39586 -1.2514 C 1.50604 0.92404 -1.26485 H 0.03236 1.95576 -0.01613 H -1.34499 -0.21579 -0.01203 H -0.02473 -2.38551 0.01012 H 2.53679 -2.16008 0.02567 H 2.05057 -0.99456 -2.15332 H 3.39777 -0.16404 -1.25421 H 0.86362 0.95604 -2.17316 H 2.21226 1.78423 -1.27408 C 2.28611 -0.38386 1.29744 C 3.73559 0.05891 1.41476 O 3.77834 1.42537 0.99008 C 2.54138 2.02144 1.3948 C 1.483 0.93591 1.28396 O 4.66774 -0.61044 1.79203 O 2.37196 3.16238 1.75372 H 0.7506 1.04055 2.11546 H 2.03497 -1.06994 2.13708 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5.1265 4.6592 0.05994 C 6.36476 3.93135 0.08205 C 6.36633 2.52244 -0.03687 C 5.12516 1.79264 -0.01488 C 4.03119 2.48622 0.90898 C 4.03543 4.04511 1.03132 H 5.10478 5.75637 0.13973 H 7.33815 4.43235 0.18663 H 7.33989 2.02176 -0.14142 H 5.10376 0.69549 -0.09505 H 4.03496 2.305 2.02037 H 3.10551 1.9943 0.50502 H 3.68315 4.5483 1.97195 H 3.25959 4.25455 0.24251 C 4.52433 2.41931 -2.48056 C 3.08381 2.08876 -2.34743 O 2.32598 3.27295 -2.2507 C 3.22349 4.35744 -2.31634 C 4.61283 3.85646 -2.46075 O 2.47376 1.03697 -2.30912 O 2.74702 5.47467 -2.24807 H 5.48167 4.51167 -2.532 H 5.30636 1.66467 -2.57122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4365 1.3428 1.5206 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.5847 1.4833 1.5467 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.1003 1.1003 1.113 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4139 1.4495 1.3451 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0997 1.0997 1.1 calculate D2E/DX2 analyti! ! R6 R(3,4) 1.44 1.3428 1.5206 calculate D2E/DX2 analyti! ! R7 R(3,9) 1.0997 1.0997 1.1 calculate D2E/DX2 analyti! ! R8 R(4,5) 1.591 1.4833 1.5467 calculate D2E/DX2 analyti! ! R9 R(4,10) 1.1003 1.1003 1.113 calculate D2E/DX2 analyti! ! R10 R(5,6) 1.5637 1.5206 1.5451 calculate D2E/DX2 analyti! ! R11 R(5,11) 1.1261 1.1261 1.113 calculate D2E/DX2 analyti! ! R12 R(5,12) 1.1234 1.1234 1.113 calculate D2E/DX2 analyti! ! R13 R(6,13) 1.1234 1.1234 1.113 calculate D2E/DX2 analyti! ! R14 R(6,14) 1.1261 1.1261 1.113 calculate D2E/DX2 analyti! ! R15 R(12,16) 2.8541 4.8287 2.6995 calculate D2E/DX2 analyti! ! R16 R(12,17) 3.1363 4.9611 2.7763 calculate D2E/DX2 analyti! ! R17 R(12,20) 3.0389 4.8804 3.3304 calculate D2E/DX2 analyti! ! R18 R(14,15) 3.5189 4.5643 3.3643 calculate D2E/DX2 analyti! ! R19 R(14,16) 3.3807 4.4056 3.5394 calculate D2E/DX2 analyti! ! R20 R(14,17) 2.8375 4.0371 2.7763 calculate D2E/DX2 analyti! ! R21 R(14,18) 2.5612 3.9456 2.6995 calculate D2E/DX2 analyti! ! R22 R(14,19) 3.0492 4.3073 2.792 calculate D2E/DX2 analyti! ! R23 R(14,20) 4.1811 4.9807 4.6005 calculate D2E/DX2 analyti! ! R24 R(14,21) 2.8204 4.1584 3.3305 calculate D2E/DX2 analyti! ! R25 R(15,16) 1.4839 1.4974 1.5201 calculate D2E/DX2 analyti! ! R26 R(15,19) 1.44 1.3487 1.545 calculate D2E/DX2 analyti! ! R27 R(15,23) 1.0905 1.0905 1.113 calculate D2E/DX2 analyti! ! R28 R(16,17) 1.4092 1.4092 1.4316 calculate D2E/DX2 analyti! ! R29 R(16,20) 1.2165 1.2165 1.208 calculate D2E/DX2 analyti! ! R30 R(17,18) 1.4092 1.4092 1.4315 calculate D2E/DX2 analyti! ! R31 R(18,19) 1.4839 1.4974 1.5201 calculate D2E/DX2 analyti! ! R32 R(18,21) 1.2165 1.2165 1.208 calculate D2E/DX2 analyti! ! R33 R(19,22) 1.0905 1.0905 1.113 calculate D2E/DX2 analyti! ! R34 R(1,19) 2.6948 5.2609 1.554 calculate D2E/DX2 analyti! ! R35 R(4,15) 2.614 5.422 1.5542 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 112.8129 122.517 106.3448 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 121.4093 121.6645 113.9479 calculate D2E/DX2 analyti! ! A3 A(6,1,7) 109.1707 115.7885 109.7669 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 120.3014 120.5168 114.2089 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 122.2493 121.9948 122.8956 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.449 117.4883 122.8955 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 120.1832 120.5165 114.2067 calculate D2E/DX2 analyti! ! A8 A(2,3,9) 117.5576 117.489 122.8966 calculate D2E/DX2 analyti! ! A9 A(4,3,9) 122.259 121.9944 122.8967 calculate D2E/DX2 analyti! ! A10 A(3,4,5) 112.3699 122.5195 106.3486 calculate D2E/DX2 analyti! ! A11 A(3,4,10) 121.4003 121.6642 113.9455 calculate D2E/DX2 analyti! ! A12 A(5,4,10) 117.6214 115.7863 109.7648 calculate D2E/DX2 analyti! ! A13 A(4,5,6) 118.5657 114.615 109.7839 calculate D2E/DX2 analyti! ! A14 A(4,5,11) 120.043 107.6735 109.3709 calculate D2E/DX2 analyti! ! A15 A(4,5,12) 99.6069 109.3604 109.2962 calculate D2E/DX2 analyti! ! A16 A(6,5,11) 94.7732 109.3517 109.3709 calculate D2E/DX2 analyti! ! A17 A(6,5,12) 117.8332 108.8589 109.2962 calculate D2E/DX2 analyti! ! A18 A(11,5,12) 106.6886 106.6881 109.7098 calculate D2E/DX2 analyti! ! A19 A(1,6,5) 109.8914 114.6158 109.7834 calculate D2E/DX2 analyti! ! A20 A(1,6,13) 123.7502 109.3631 109.371 calculate D2E/DX2 analyti! ! A21 A(1,6,14) 88.4474 107.6709 109.2965 calculate D2E/DX2 analyti! ! A22 A(5,6,13) 120.7436 108.8611 109.371 calculate D2E/DX2 analyti! ! A23 A(5,6,14) 97.398 109.348 109.2965 calculate D2E/DX2 analyti! ! A24 A(13,6,14) 106.6881 106.6886 109.7095 calculate D2E/DX2 analyti! ! A25 A(5,12,16) 110.5571 118.7948 97.8801 calculate D2E/DX2 analyti! ! A26 A(5,12,17) 110.0123 116.1203 104.5527 calculate D2E/DX2 analyti! ! A27 A(5,12,20) 129.9576 131.8927 110.0435 calculate D2E/DX2 analyti! ! A28 A(17,12,20) 42.5325 26.3155 44.3624 calculate D2E/DX2 analyti! ! A29 A(6,14,15) 101.3871 135.6647 60.6284 calculate D2E/DX2 analyti! ! A30 A(6,14,16) 116.9563 145.1384 83.6873 calculate D2E/DX2 analyti! ! A31 A(6,14,17) 141.0651 163.6434 104.552 calculate D2E/DX2 analyti! ! A32 A(6,14,18) 135.8114 159.7596 97.8779 calculate D2E/DX2 analyti! ! A33 A(6,14,19) 106.9163 140.3453 65.9099 calculate D2E/DX2 analyti! ! A34 A(6,14,20) 114.4475 138.2299 86.0347 calculate D2E/DX2 analyti! ! A35 A(6,14,21) 145.5153 159.1004 110.0403 calculate D2E/DX2 analyti! ! A36 A(15,14,17) 42.0884 31.0271 44.0254 calculate D2E/DX2 analyti! ! A37 A(15,14,18) 41.6586 30.3164 45.4352 calculate D2E/DX2 analyti! ! A38 A(15,14,20) 36.287 30.0494 31.0664 calculate D2E/DX2 analyti! ! A39 A(15,14,21) 66.8953 47.0939 64.5791 calculate D2E/DX2 analyti! ! A40 A(16,14,18) 42.2353 30.9687 40.4735 calculate D2E/DX2 analyti! ! A41 A(16,14,19) 42.2901 30.6395 42.9675 calculate D2E/DX2 analyti! ! A42 A(16,14,21) 65.8694 46.7323 59.3647 calculate D2E/DX2 analyti! ! A43 A(17,14,19) 47.3019 32.5954 50.2724 calculate D2E/DX2 analyti! ! A44 A(17,14,20) 30.1965 26.2087 24.2326 calculate D2E/DX2 analyti! ! A45 A(17,14,21) 46.6802 31.7034 44.3594 calculate D2E/DX2 analyti! ! A46 A(18,14,20) 54.4464 42.9089 47.2943 calculate D2E/DX2 analyti! ! A47 A(19,14,20) 56.0746 43.5868 50.9959 calculate D2E/DX2 analyti! ! A48 A(19,14,21) 49.7775 34.3925 45.9978 calculate D2E/DX2 analyti! ! A49 A(20,14,21) 76.1039 57.3832 65.4116 calculate D2E/DX2 analyti! ! A50 A(14,15,23) 133.0759 120.8455 165.6747 calculate D2E/DX2 analyti! ! A51 A(16,15,19) 106.3041 107.9803 104.331 calculate D2E/DX2 analyti! ! A52 A(16,15,23) 123.328 121.6517 109.6627 calculate D2E/DX2 analyti! ! A53 A(19,15,23) 130.368 130.368 114.5734 calculate D2E/DX2 analyti! ! A54 A(12,16,14) 41.8548 28.5013 40.119 calculate D2E/DX2 analyti! ! A55 A(12,16,15) 95.1438 97.4299 77.3096 calculate D2E/DX2 analyti! ! A56 A(15,16,17) 109.9378 108.2616 106.4756 calculate D2E/DX2 analyti! ! A57 A(15,16,20) 133.0174 134.6935 126.7621 calculate D2E/DX2 analyti! ! A58 A(17,16,20) 117.0447 117.0449 126.7622 calculate D2E/DX2 analyti! ! A59 A(12,17,14) 44.5384 27.3623 48.5032 calculate D2E/DX2 analyti! ! A60 A(12,17,18) 101.325 100.4553 110.3944 calculate D2E/DX2 analyti! ! A61 A(16,17,18) 107.5162 107.5162 106.7251 calculate D2E/DX2 analyti! ! A62 A(17,18,19) 109.9379 108.2616 106.4786 calculate D2E/DX2 analyti! ! A63 A(17,18,21) 117.0449 117.0447 126.7606 calculate D2E/DX2 analyti! ! A64 A(19,18,21) 133.0172 134.6937 126.7607 calculate D2E/DX2 analyti! ! A65 A(14,19,22) 109.4548 106.8068 145.874 calculate D2E/DX2 analyti! ! A66 A(15,19,18) 106.304 107.9803 104.3267 calculate D2E/DX2 analyti! ! A67 A(15,19,22) 130.368 130.368 114.5736 calculate D2E/DX2 analyti! ! A68 A(18,19,22) 123.328 121.6517 109.6661 calculate D2E/DX2 analyti! ! A69 A(12,20,14) 32.1511 27.0685 28.0061 calculate D2E/DX2 analyti! ! A70 A(2,1,19) 91.5915 89.5111 106.1404 calculate D2E/DX2 analyti! ! A71 A(6,1,19) 109.0685 80.4553 110.5784 calculate D2E/DX2 analyti! ! A72 A(7,1,19) 111.1681 98.4049 109.9592 calculate D2E/DX2 analyti! ! A73 A(3,4,15) 93.5665 85.2729 106.1401 calculate D2E/DX2 analyti! ! A74 A(5,4,15) 106.5689 89.418 110.5777 calculate D2E/DX2 analyti! ! A75 A(10,4,15) 99.5469 97.4072 109.961 calculate D2E/DX2 analyti! ! A76 A(4,15,16) 94.8815 88.4293 114.5938 calculate D2E/DX2 analyti! ! A77 A(4,15,19) 102.2488 95.4965 109.6851 calculate D2E/DX2 analyti! ! A78 A(4,15,23) 75.3863 86.3406 104.3063 calculate D2E/DX2 analyti! ! A79 A(1,19,15) 108.7761 100.1567 109.6907 calculate D2E/DX2 analyti! ! A80 A(1,19,18) 89.2477 84.2763 114.596 calculate D2E/DX2 analyti! ! A81 A(1,19,22) 74.352 85.5337 104.2995 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 48.297 -1.6691 58.7628 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -131.9152 178.392 -121.2372 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -179.3061 -179.5927 179.8197 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 0.4818 0.4684 -0.1804 calculate D2E/DX2 analyti! ! D5 D(2,1,6,5) -43.0405 18.0627 -55.9701 calculate D2E/DX2 analyti! ! D6 D(2,1,6,13) 110.5433 140.6052 64.0368 calculate D2E/DX2 analyti! ! D7 D(2,1,6,14) -140.3467 -103.8371 -175.8396 calculate D2E/DX2 analyti! ! D8 D(7,1,6,5) 178.8172 -163.9 -179.6725 calculate D2E/DX2 analyti! ! D9 D(7,1,6,13) -27.5991 -41.3575 -59.6656 calculate D2E/DX2 analyti! ! D10 D(7,1,6,14) 81.5109 74.2002 60.458 calculate D2E/DX2 analyti! ! D11 D(1,2,3,4) -7.6856 -7.4217 -0.0027 calculate D2E/DX2 analyti! ! D12 D(1,2,3,9) 172.5018 172.5281 179.9973 calculate D2E/DX2 analyti! ! D13 D(8,2,3,4) 172.5166 172.5199 179.9974 calculate D2E/DX2 analyti! ! D14 D(8,2,3,9) -7.296 -7.5303 -0.0026 calculate D2E/DX2 analyti! ! D15 D(2,3,4,5) -32.3455 -1.6497 -58.7602 calculate D2E/DX2 analyti! ! D16 D(2,3,4,10) -179.3376 -179.5697 -179.8156 calculate D2E/DX2 analyti! ! D17 D(9,3,4,5) 147.4581 178.4027 121.2398 calculate D2E/DX2 analyti! ! D18 D(9,3,4,10) 0.4659 0.4828 0.1844 calculate D2E/DX2 analyti! ! D19 D(3,4,5,6) 32.0524 18.044 55.9699 calculate D2E/DX2 analyti! ! D20 D(3,4,5,11) -83.0556 -103.8619 -64.0371 calculate D2E/DX2 analyti! ! D21 D(3,4,5,12) 161.2005 140.581 175.8392 calculate D2E/DX2 analyti! ! D22 D(10,4,5,6) -179.6012 -163.9222 179.6705 calculate D2E/DX2 analyti! ! D23 D(10,4,5,11) 65.2907 74.1719 59.6635 calculate D2E/DX2 analyti! ! D24 D(10,4,5,12) -50.4532 -41.3852 -60.4603 calculate D2E/DX2 analyti! ! D25 D(4,5,6,1) 4.6722 -24.9528 0.0014 calculate D2E/DX2 analyti! ! D26 D(4,5,6,13) -149.835 -147.7665 -120.0054 calculate D2E/DX2 analyti! ! D27 D(4,5,6,14) 95.6993 96.0286 119.8709 calculate D2E/DX2 analyti! ! D28 D(11,5,6,1) 132.805 96.0341 120.0084 calculate D2E/DX2 analyti! ! D29 D(11,5,6,13) -21.7023 -26.7795 0.0016 calculate D2E/DX2 analyti! ! D30 D(11,5,6,14) -136.168 -142.9845 -120.1221 calculate D2E/DX2 analyti! ! D31 D(12,5,6,1) -115.4822 -147.7608 -119.8679 calculate D2E/DX2 analyti! ! D32 D(12,5,6,13) 90.0106 89.4256 120.1253 calculate D2E/DX2 analyti! ! D33 D(12,5,6,14) -24.4551 -26.7794 0.0016 calculate D2E/DX2 analyti! ! D34 D(4,5,12,16) -47.8706 -69.225 -32.7564 calculate D2E/DX2 analyti! ! D35 D(4,5,12,17) -76.3461 -87.5718 -62.8883 calculate D2E/DX2 analyti! ! D36 D(4,5,12,20) -32.2337 -61.8985 -16.6405 calculate D2E/DX2 analyti! ! D37 D(6,5,12,16) 81.7558 56.6876 87.4125 calculate D2E/DX2 analyti! ! D38 D(6,5,12,17) 53.2803 38.3408 57.2806 calculate D2E/DX2 analyti! ! D39 D(6,5,12,20) 97.3927 64.0142 103.5284 calculate D2E/DX2 analyti! ! D40 D(11,5,12,16) -173.3804 174.5895 -152.672 calculate D2E/DX2 analyti! ! D41 D(11,5,12,17) 158.1441 156.2427 177.1961 calculate D2E/DX2 analyti! ! D42 D(11,5,12,20) -157.7435 -178.0839 -136.5561 calculate D2E/DX2 analyti! ! D43 D(1,6,14,15) 58.3396 66.4064 59.7858 calculate D2E/DX2 analyti! ! D44 D(1,6,14,16) 78.7872 92.7514 70.762 calculate D2E/DX2 analyti! ! D45 D(1,6,14,17) 75.5336 96.308 62.8854 calculate D2E/DX2 analyti! ! D46 D(1,6,14,18) 30.7399 29.04 32.7559 calculate D2E/DX2 analyti! ! D47 D(1,6,14,19) 34.2486 41.5698 29.9606 calculate D2E/DX2 analyti! ! D48 D(1,6,14,20) 94.0802 110.8909 78.6545 calculate D2E/DX2 analyti! ! D49 D(1,6,14,21) -7.2173 -20.6975 16.641 calculate D2E/DX2 analyti! ! D50 D(5,6,14,15) -51.5191 -58.7066 -60.3828 calculate D2E/DX2 analyti! ! D51 D(5,6,14,16) -31.0714 -32.3617 -49.4066 calculate D2E/DX2 analyti! ! D52 D(5,6,14,17) -34.3251 -28.805 -57.2832 calculate D2E/DX2 analyti! ! D53 D(5,6,14,18) -79.1188 -96.073 -87.4127 calculate D2E/DX2 analyti! ! D54 D(5,6,14,19) -75.6101 -83.5433 -90.2079 calculate D2E/DX2 analyti! ! D55 D(5,6,14,20) -15.7785 -14.2222 -41.5141 calculate D2E/DX2 analyti! ! D56 D(5,6,14,21) -117.076 -145.8106 -103.5276 calculate D2E/DX2 analyti! ! D57 D(13,6,14,15) -176.7644 -176.285 179.7015 calculate D2E/DX2 analyti! ! D58 D(13,6,14,16) -156.3167 -149.94 -169.3223 calculate D2E/DX2 analyti! ! D59 D(13,6,14,17) -159.5704 -146.3834 -177.1989 calculate D2E/DX2 analyti! ! D60 D(13,6,14,18) 155.6359 146.3486 152.6715 calculate D2E/DX2 analyti! ! D61 D(13,6,14,19) 159.1446 158.8783 149.8763 calculate D2E/DX2 analyti! ! D62 D(13,6,14,20) -141.0238 -131.8005 -161.4298 calculate D2E/DX2 analyti! ! D63 D(13,6,14,21) 117.6787 96.6111 136.5567 calculate D2E/DX2 analyti! ! D64 D(5,12,16,14) -57.3254 -45.1676 -70.5384 calculate D2E/DX2 analyti! ! D65 D(5,12,16,15) 15.9515 23.0371 4.8067 calculate D2E/DX2 analyti! ! D66 D(5,12,17,14) -41.3647 -29.95 -60.5671 calculate D2E/DX2 analyti! ! D67 D(5,12,17,18) -8.0654 -2.1724 -21.0501 calculate D2E/DX2 analyti! ! D68 D(20,12,17,14) -169.2477 -163.2744 -164.512 calculate D2E/DX2 analyti! ! D69 D(20,12,17,18) -135.9484 -135.4969 -124.995 calculate D2E/DX2 analyti! ! D70 D(5,12,20,14) -65.7468 -47.7112 -75.6495 calculate D2E/DX2 analyti! ! D71 D(17,12,20,14) 9.6063 13.6273 14.8948 calculate D2E/DX2 analyti! ! D72 D(6,14,15,23) 12.3909 11.3064 -45.6882 calculate D2E/DX2 analyti! ! D73 D(17,14,15,23) -151.5186 -152.8885 138.6307 calculate D2E/DX2 analyti! ! D74 D(18,14,15,23) 163.3242 166.7266 95.1249 calculate D2E/DX2 analyti! ! D75 D(20,14,15,23) -103.6508 -99.9194 173.0093 calculate D2E/DX2 analyti! ! D76 D(21,14,15,23) 158.3081 162.2019 88.9703 calculate D2E/DX2 analyti! ! D77 D(6,14,16,12) 51.0545 41.4162 69.9947 calculate D2E/DX2 analyti! ! D78 D(18,14,16,12) -179.4061 -175.6539 179.9991 calculate D2E/DX2 analyti! ! D79 D(19,14,16,12) 136.8129 144.0922 131.0642 calculate D2E/DX2 analyti! ! D80 D(21,14,16,12) -167.1807 -165.2923 -172.2166 calculate D2E/DX2 analyti! ! D81 D(6,14,17,12) 45.6495 38.7622 60.5677 calculate D2E/DX2 analyti! ! D82 D(15,14,17,12) 71.2658 81.2863 64.4554 calculate D2E/DX2 analyti! ! D83 D(19,14,17,12) 104.8455 114.0633 100.7464 calculate D2E/DX2 analyti! ! D84 D(20,14,17,12) 10.501 16.4429 19.227 calculate D2E/DX2 analyti! ! D85 D(21,14,17,12) 175.1152 -178.4521 164.5087 calculate D2E/DX2 analyti! ! D86 D(6,14,19,22) -57.2276 -49.7498 -88.5243 calculate D2E/DX2 analyti! ! D87 D(16,14,19,22) -168.9306 -168.839 163.8194 calculate D2E/DX2 analyti! ! D88 D(17,14,19,22) 157.1186 155.5181 134.637 calculate D2E/DX2 analyti! ! D89 D(20,14,19,22) -165.6947 -165.0685 166.1301 calculate D2E/DX2 analyti! ! D90 D(21,14,19,22) 93.3648 96.2639 73.9646 calculate D2E/DX2 analyti! ! D91 D(6,14,20,12) 37.7711 26.1339 65.8263 calculate D2E/DX2 analyti! ! D92 D(15,14,20,12) 113.1322 128.1917 98.9295 calculate D2E/DX2 analyti! ! D93 D(17,14,20,12) -165.6459 -163.1049 -154.0311 calculate D2E/DX2 analyti! ! D94 D(18,14,20,12) 167.8053 175.9346 170.3596 calculate D2E/DX2 analyti! ! D95 D(19,14,20,12) 132.3265 146.1402 127.7679 calculate D2E/DX2 analyti! ! D96 D(21,14,20,12) -177.1155 -172.3337 179.9983 calculate D2E/DX2 analyti! ! D97 D(19,15,16,12) -89.6193 -89.3749 -93.1078 calculate D2E/DX2 analyti! ! D98 D(19,15,16,17) 0.0059 0.0069 -20.0769 calculate D2E/DX2 analyti! ! D99 D(19,15,16,20) 179.9958 179.9943 159.9231 calculate D2E/DX2 analyti! ! D100 D(23,15,16,12) 90.3767 90.6212 143.7255 calculate D2E/DX2 analyti! ! D101 D(23,15,16,17) -179.9981 -179.9971 -143.2435 calculate D2E/DX2 analyti! ! D102 D(23,15,16,20) -0.0082 -0.0096 36.7564 calculate D2E/DX2 analyti! ! D103 D(16,15,19,18) -0.0075 -0.0075 -0.0035 calculate D2E/DX2 analyti! ! D104 D(16,15,19,22) 179.9969 179.9969 -119.9187 calculate D2E/DX2 analyti! ! D105 D(23,15,19,18) 179.9969 179.9969 119.9103 calculate D2E/DX2 analyti! ! D106 D(23,15,19,22) 0.0013 0.0013 -0.0049 calculate D2E/DX2 analyti! ! D107 D(15,16,17,18) -0.0016 -0.003 33.8781 calculate D2E/DX2 analyti! ! D108 D(20,16,17,18) -179.9933 -179.993 -146.1218 calculate D2E/DX2 analyti! ! D109 D(12,17,18,19) 67.5633 78.9255 42.5596 calculate D2E/DX2 analyti! ! D110 D(12,17,18,21) -112.4265 -101.0664 -137.4404 calculate D2E/DX2 analyti! ! D111 D(16,17,18,19) -0.0032 -0.0014 -33.8815 calculate D2E/DX2 analyti! ! D112 D(16,17,18,21) -179.993 -179.9933 146.1185 calculate D2E/DX2 analyti! ! D113 D(17,18,19,15) 0.0069 0.0059 20.0842 calculate D2E/DX2 analyti! ! D114 D(17,18,19,22) -179.9971 -179.9981 143.2504 calculate D2E/DX2 analyti! ! D115 D(21,18,19,15) 179.9945 179.9957 -159.9158 calculate D2E/DX2 analyti! ! D116 D(21,18,19,22) -0.0095 -0.0083 -36.7496 calculate D2E/DX2 analyti! ! D117 D(19,1,2,3) -63.1873 -80.0098 -59.0247 calculate D2E/DX2 analyti! ! D118 D(19,1,2,8) 116.6005 100.0513 120.9752 calculate D2E/DX2 analyti! ! D119 D(19,1,6,5) 57.1707 101.3176 58.8362 calculate D2E/DX2 analyti! ! D120 D(19,1,6,13) -149.2456 -136.1399 178.8431 calculate D2E/DX2 analyti! ! D121 D(19,1,6,14) -40.1356 -20.5822 -61.0333 calculate D2E/DX2 analyti! ! D122 D(2,1,19,15) 60.8203 64.8277 56.1554 calculate D2E/DX2 analyti! ! D123 D(2,1,19,18) 167.8025 172.1184 173.0827 calculate D2E/DX2 analyti! ! D124 D(2,1,19,22) -67.1465 -65.4142 -67.0079 calculate D2E/DX2 analyti! ! D125 D(6,1,19,15) -54.0141 -58.303 -58.7794 calculate D2E/DX2 analyti! ! D126 D(6,1,19,18) 52.9682 48.9877 58.1479 calculate D2E/DX2 analyti! ! D127 D(6,1,19,22) 178.0192 171.4551 178.0573 calculate D2E/DX2 analyti! ! D128 D(7,1,19,15) -174.4412 -173.2073 179.8429 calculate D2E/DX2 analyti! ! D129 D(7,1,19,18) -67.459 -65.9165 -63.2297 calculate D2E/DX2 analyti! ! D130 D(7,1,19,22) 57.592 56.5508 56.6796 calculate D2E/DX2 analyti! ! D131 D(2,3,4,15) 77.2042 84.6344 59.0282 calculate D2E/DX2 analyti! ! D132 D(9,3,4,15) -102.9923 -95.3131 -120.9718 calculate D2E/DX2 analyti! ! D133 D(15,4,5,6) -69.054 -65.9741 -58.8378 calculate D2E/DX2 analyti! ! D134 D(15,4,5,11) 175.838 172.1201 -178.8448 calculate D2E/DX2 analyti! ! D135 D(15,4,5,12) 60.0941 56.563 61.0315 calculate D2E/DX2 analyti! ! D136 D(3,4,15,16) -161.9815 -162.136 -173.0851 calculate D2E/DX2 analyti! ! D137 D(3,4,15,19) -54.1113 -54.2217 -56.1576 calculate D2E/DX2 analyti! ! D138 D(3,4,15,23) 74.8161 76.0085 67.0064 calculate D2E/DX2 analyti! ! D139 D(5,4,15,16) -47.3748 -39.4327 -58.1463 calculate D2E/DX2 analyti! ! D140 D(5,4,15,19) 60.4954 68.4816 58.7811 calculate D2E/DX2 analyti! ! D141 D(5,4,15,23) -170.5772 -161.2882 -178.0548 calculate D2E/DX2 analyti! ! D142 D(10,4,15,16) 75.3458 76.504 63.2295 calculate D2E/DX2 analyti! ! D143 D(10,4,15,19) -176.784 -175.5817 -179.8431 calculate D2E/DX2 analyti! ! D144 D(10,4,15,23) -47.8566 -45.3515 -56.679 calculate D2E/DX2 analyti! ! D145 D(4,15,16,17) 104.296 95.2764 99.8759 calculate D2E/DX2 analyti! ! D146 D(4,15,16,20) -75.7141 -84.7361 -80.1241 calculate D2E/DX2 analyti! ! D147 D(4,15,19,1) -4.0041 -2.9112 -0.0003 calculate D2E/DX2 analyti! ! D148 D(4,15,19,18) -98.8795 -90.1381 -123.2065 calculate D2E/DX2 analyti! ! D149 D(4,15,19,22) 81.1249 89.8664 116.8783 calculate D2E/DX2 analyti! ! D150 D(16,15,19,1) 94.8679 87.2194 123.2027 calculate D2E/DX2 analyti! ! D151 D(23,15,19,1) -85.1277 -92.7762 -116.8835 calculate D2E/DX2 analyti! ! D152 D(17,18,19,1) -109.3556 -98.841 -99.8739 calculate D2E/DX2 analyti! ! D153 D(21,18,19,1) 70.6319 81.1488 80.1261 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 5.126502 4.659197 0.059941 2 6 0 6.364758 3.931353 0.082050 3 6 0 6.366332 2.522444 -0.036874 4 6 0 5.125161 1.792642 -0.014884 5 6 0 4.031195 2.486218 0.908976 6 6 0 4.035426 4.045106 1.031315 7 1 0 5.104780 5.756368 0.139728 8 1 0 7.338150 4.432351 0.186629 9 1 0 7.339894 2.021762 -0.141415 10 1 0 5.103762 0.695493 -0.095051 11 1 0 4.034956 2.304995 2.020372 12 1 0 3.105510 1.994297 0.505024 13 1 0 3.683149 4.548304 1.971948 14 1 0 3.259588 4.254554 0.242510 15 6 0 4.524335 2.419314 -2.480558 16 6 0 3.083810 2.088759 -2.347425 17 8 0 2.325976 3.272949 -2.250699 18 6 0 3.223492 4.357442 -2.316345 19 6 0 4.612831 3.856455 -2.460751 20 8 0 2.473758 1.036970 -2.309120 21 8 0 2.747015 5.474670 -2.248068 22 1 0 5.481666 4.511672 -2.531999 23 1 0 5.306356 1.664672 -2.571217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436496 0.000000 3 C 2.472300 1.413921 0.000000 4 C 2.867531 2.473880 1.440000 0.000000 5 C 2.577284 2.866660 2.519685 1.591014 0.000000 6 C 1.584652 2.517902 2.982055 2.712130 1.563687 7 H 1.100283 2.218457 3.475769 3.966793 3.526785 8 H 2.226858 1.099740 2.154560 3.450506 3.904506 9 H 3.449016 2.155775 1.099743 2.230145 3.502361 10 H 3.966798 3.477393 2.221535 1.100282 2.316282 11 H 3.252234 3.439493 3.116867 2.365021 1.126081 12 H 3.374048 3.814943 3.347470 2.095223 1.123412 13 H 2.398194 3.338168 3.916497 3.690606 2.345899 14 H 1.918967 3.126066 3.567930 3.099617 2.041217 15 C 3.440031 3.498625 3.061892 2.614049 3.425872 16 C 4.071259 4.479076 4.037534 3.113767 3.414624 17 O 3.886346 4.710305 4.667843 3.876288 3.675631 18 C 3.059287 3.975097 4.294258 3.935894 3.815305 19 C 2.694836 3.088801 3.275597 3.240998 3.683871 20 O 5.076418 5.406942 4.745721 3.586710 3.857728 21 O 3.413775 4.571579 5.167638 4.919351 4.532867 22 H 2.620316 2.819551 3.311392 3.722376 4.248133 23 H 3.990303 3.646627 2.877884 2.565939 3.796408 6 7 8 9 10 6 C 0.000000 7 H 2.206097 0.000000 8 H 3.430953 2.596760 0.000000 9 H 4.048299 4.361429 2.432808 0.000000 10 H 3.691876 5.066318 4.363019 2.600274 0.000000 11 H 2.001554 4.073490 4.335821 3.959313 2.864936 12 H 2.312475 4.275944 4.894969 4.283532 2.457640 13 H 1.123431 2.614858 4.069378 4.921535 4.597257 14 H 1.126058 2.381332 4.082818 4.667083 4.022666 15 C 3.900703 4.282376 4.368496 3.681984 2.999656 16 C 4.018551 4.870483 5.478436 4.794290 3.330854 17 O 3.780220 4.427558 5.692686 5.581570 4.359609 18 C 3.458846 3.395369 4.816731 5.208693 4.677545 19 C 3.544505 3.257940 3.842869 4.022722 3.978597 20 O 4.758802 5.932272 6.435812 5.417383 3.454798 21 O 3.802369 3.367489 5.300255 6.120057 5.747197 22 H 3.873823 2.971436 3.292987 3.920147 4.543649 23 H 4.501107 4.912416 4.403856 3.188531 2.666787 11 12 13 14 15 11 H 0.000000 12 H 1.804628 0.000000 13 H 2.271243 3.001413 0.000000 14 H 2.750049 2.280661 1.804619 0.000000 15 C 4.528899 3.332777 5.006496 3.518919 0.000000 16 C 4.475387 2.854096 5.006551 3.380729 1.483948 17 O 4.701021 3.136341 4.615106 2.837476 2.369453 18 C 4.866017 3.682186 4.317079 2.561176 2.339978 19 C 4.777178 3.812542 4.581679 3.049158 1.440000 20 O 4.773859 3.038913 5.667419 4.181051 2.478937 21 O 5.470394 4.452082 4.420751 2.820353 3.542332 22 H 5.261794 4.605085 4.849901 3.563936 2.301542 23 H 4.807199 3.796793 5.620541 4.337489 1.090532 16 17 18 19 20 16 C 0.000000 17 O 1.409246 0.000000 18 C 2.273191 1.409244 0.000000 19 C 2.339978 2.369453 1.483949 0.000000 20 O 1.216508 2.241618 3.404069 3.542333 0.000000 21 O 3.404071 2.241620 1.216508 2.478936 4.446524 22 H 3.413838 3.401756 2.273685 1.090532 4.601167 23 H 2.273685 3.401757 3.413838 2.301542 2.913128 21 22 23 21 O 0.000000 22 H 2.913125 0.000000 23 H 4.601167 2.852663 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 1.588340 1.329358 0.025416 2 6 0 2.402650 0.527610 -0.844999 3 6 0 2.223495 -0.873873 -0.899039 4 6 0 1.342171 -1.527575 0.033453 5 6 0 1.311613 -0.801366 1.448732 6 6 0 1.507208 0.749262 1.497838 7 1 0 1.704523 2.422429 0.073604 8 1 0 3.177601 0.964898 -1.491263 9 1 0 2.779907 -1.428630 -1.668509 10 1 0 1.196228 -2.618001 0.016360 11 1 0 2.109693 -1.020708 2.212287 12 1 0 0.352356 -1.222161 1.854702 13 1 0 1.983323 1.240107 2.389175 14 1 0 0.417471 1.032342 1.516483 15 6 0 -0.818574 -0.781038 -1.234268 16 6 0 -1.728869 -1.028236 -0.088686 17 8 0 -2.097933 0.195588 0.504626 18 6 0 -1.459702 1.225417 -0.215154 19 6 0 -0.647971 0.646578 -1.314309 20 8 0 -2.188223 -2.041887 0.402634 21 8 0 -1.661506 2.366403 0.155408 22 1 0 -0.062007 1.250101 -2.008332 23 1 0 -0.399960 -1.578030 -1.849756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1299325 0.7537738 0.6122020 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.8556616219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.417436832532E-01 A.U. after 16 cycles Convg = 0.4726D-08 -V/T = 1.0003 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.88D-01 Max=4.90D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.78D-02 Max=6.25D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.03D-02 Max=1.65D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.16D-03 Max=2.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.40D-04 Max=4.42D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.99D-05 Max=1.09D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.46D-05 Max=1.35D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.70D-06 Max=2.35D-05 LinEq1: Iter= 8 NonCon= 36 RMS=5.94D-07 Max=4.19D-06 LinEq1: Iter= 9 NonCon= 4 RMS=1.10D-07 Max=1.07D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.84D-08 Max=1.80D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54393 -1.45275 -1.38730 -1.37681 -1.23799 Alpha occ. eigenvalues -- -1.15869 -1.12678 -0.98154 -0.86354 -0.85601 Alpha occ. eigenvalues -- -0.84021 -0.81463 -0.67986 -0.64869 -0.64639 Alpha occ. eigenvalues -- -0.64072 -0.63701 -0.59611 -0.57956 -0.56093 Alpha occ. eigenvalues -- -0.55474 -0.55326 -0.53044 -0.51352 -0.51235 Alpha occ. eigenvalues -- -0.46976 -0.46328 -0.44544 -0.43721 -0.43250 Alpha occ. eigenvalues -- -0.42347 -0.41984 -0.38610 -0.31621 Alpha virt. eigenvalues -- -0.05243 -0.03670 0.04053 0.04867 0.04909 Alpha virt. eigenvalues -- 0.06031 0.07922 0.10236 0.10871 0.11600 Alpha virt. eigenvalues -- 0.12347 0.13470 0.13528 0.13963 0.14128 Alpha virt. eigenvalues -- 0.15019 0.15073 0.15742 0.16288 0.16473 Alpha virt. eigenvalues -- 0.16971 0.17437 0.17706 0.18829 0.19069 Alpha virt. eigenvalues -- 0.19909 0.22101 0.22367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130009 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143558 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143569 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164293 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869185 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866482 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867408 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854375 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908326 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851527 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.936930 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.162709 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.680137 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.255710 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.679290 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.155665 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.247148 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.245773 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.806644 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.808734 Mulliken atomic charges: 1 1 C -0.163348 2 C -0.130009 3 C -0.156633 4 C -0.143558 5 C -0.143569 6 C -0.164293 7 H 0.130815 8 H 0.133518 9 H 0.132592 10 H 0.145625 11 H 0.097450 12 H 0.091674 13 H 0.148473 14 H 0.063070 15 C -0.162709 16 C 0.319863 17 O -0.255710 18 C 0.320710 19 C -0.155665 20 O -0.247148 21 O -0.245773 22 H 0.193356 23 H 0.191266 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032533 2 C 0.003509 3 C -0.024040 4 C 0.002068 5 C 0.045555 6 C 0.047251 15 C 0.028556 16 C 0.319863 17 O -0.255710 18 C 0.320710 19 C 0.037692 20 O -0.247148 21 O -0.245773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.211388 2 C -0.099311 3 C -0.172808 4 C -0.182456 5 C -0.038331 6 C -0.103575 7 H 0.108783 8 H 0.142433 9 H 0.133979 10 H 0.129117 11 H 0.043146 12 H 0.034804 13 H 0.116970 14 H 0.029667 15 C -0.160345 16 C 1.100421 17 O -0.781088 18 C 1.088436 19 C -0.160557 20 O -0.683247 21 O -0.671633 22 H 0.168379 23 H 0.168605 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.102605 2 C 0.043122 3 C -0.038829 4 C -0.053338 5 C 0.039618 6 C 0.043062 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.008260 16 C 1.100421 17 O -0.781088 18 C 1.088436 19 C 0.007822 20 O -0.683247 21 O -0.671633 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2945 Y= -0.6136 Z= -2.6455 Tot= 5.0811 N-N= 4.558556616219D+02 E-N=-7.157910151486D+02 KE=-1.456616507889D+02 Exact polarizability: 85.926 6.872 136.019 -21.722 1.983 77.882 Approx polarizability: 62.950 8.271 132.217 -22.302 1.024 59.925 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 0.066988054 -0.047504373 0.108289743 2 6 -0.068402836 0.042715931 -0.005868893 3 6 -0.074827155 -0.050061458 0.002979254 4 6 0.057299130 0.076368525 0.078108015 5 6 0.027794716 -0.000515094 -0.013643622 6 6 -0.002540279 -0.020446911 -0.122679823 7 1 0.001227684 -0.001937164 -0.015793806 8 1 -0.002002007 0.004856863 -0.013887108 9 1 -0.004057593 -0.002638919 -0.007926578 10 1 -0.005499895 0.008681253 -0.006350695 11 1 0.014931277 -0.026143153 -0.007205231 12 1 -0.006104801 0.015510145 0.002652235 13 1 0.025098044 -0.009842626 -0.008097289 14 1 -0.028274397 0.008952439 0.006594222 15 6 0.007112298 0.089949082 0.006302631 16 6 0.004913042 0.002422048 -0.001159810 17 8 0.003060194 -0.000682213 -0.000249603 18 6 0.005409100 -0.001934027 -0.001579310 19 6 -0.005457643 -0.088605508 0.001044884 20 8 -0.006397624 -0.004977356 0.000588525 21 8 -0.006113989 0.005454434 0.000520672 22 1 -0.002331206 -0.004031583 -0.001032727 23 1 -0.001824115 0.004409664 -0.001605685 ------------------------------------------------------------------- Cartesian Forces: Max 0.122679823 RMS 0.035048654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090192207 RMS 0.011202426 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.00254 -0.00008 0.00028 0.00123 0.00138 Eigenvalues --- 0.00215 0.00279 0.00401 0.00710 0.00757 Eigenvalues --- 0.00841 0.00934 0.01093 0.01201 0.01244 Eigenvalues --- 0.01311 0.01581 0.01740 0.01838 0.02063 Eigenvalues --- 0.02190 0.02244 0.02345 0.02432 0.02521 Eigenvalues --- 0.02668 0.02854 0.03170 0.03348 0.03503 Eigenvalues --- 0.03898 0.04634 0.06693 0.07322 0.09746 Eigenvalues --- 0.10161 0.10438 0.10695 0.11318 0.14405 Eigenvalues --- 0.15688 0.16922 0.19120 0.20824 0.21957 Eigenvalues --- 0.25283 0.25948 0.27252 0.30674 0.32379 Eigenvalues --- 0.33158 0.34420 0.34841 0.35441 0.35793 Eigenvalues --- 0.36741 0.37177 0.41870 0.42605 0.43698 Eigenvalues --- 0.51432 0.77020 0.846441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R22 R18 R21 R19 D49 1 0.37170 0.35424 0.22524 0.22084 0.19285 D63 D56 A32 D52 D59 1 0.19186 0.18856 -0.16285 -0.14667 -0.14338 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01596 -0.01596 0.00667 -0.00008 2 R2 0.00102 -0.00102 0.00356 -0.00254 3 R3 0.00297 -0.00297 -0.00155 0.00028 4 R4 -0.02759 0.02759 -0.00235 0.00123 5 R5 0.00006 -0.00006 0.00050 0.00138 6 R6 0.02619 -0.02619 -0.00045 0.00215 7 R7 0.00006 -0.00006 0.00065 0.00279 8 R8 0.00991 -0.00991 0.00050 0.00401 9 R9 0.00297 -0.00297 0.00161 0.00710 10 R10 0.00451 -0.00451 0.00013 0.00757 11 R11 -0.00305 0.00305 0.00001 0.00841 12 R12 0.00193 -0.00193 0.00360 0.00934 13 R13 -0.00243 0.00243 0.00043 0.01093 14 R14 -0.02323 0.02323 -0.00231 0.01201 15 R15 -0.17106 0.17106 -0.00054 0.01244 16 R16 -0.19419 0.19419 0.00239 0.01311 17 R17 -0.04974 0.04974 -0.00893 0.01581 18 R18 -0.11565 0.11565 0.00329 0.01740 19 R19 -0.02773 0.02773 -0.00026 0.01838 20 R20 -0.10349 0.10349 -0.00601 0.02063 21 R21 -0.07911 0.07911 -0.00115 0.02190 22 R22 -0.16153 0.16153 -0.01093 0.02244 23 R23 0.05094 -0.05094 -0.01888 0.02345 24 R24 0.03322 -0.03322 -0.00457 0.02432 25 R25 0.00447 -0.00447 0.00745 0.02521 26 R26 0.03394 -0.03394 0.01492 0.02668 27 R27 0.00524 -0.00524 -0.00900 0.02854 28 R28 0.01876 -0.01876 -0.00750 0.03170 29 R29 -0.01971 0.01971 -0.00299 0.03348 30 R30 0.01787 -0.01787 -0.00168 0.03503 31 R31 -0.01034 0.01034 0.01589 0.03898 32 R32 0.00898 -0.00898 0.00764 0.04634 33 R33 0.00524 -0.00524 0.01536 0.06693 34 R34 -0.42445 0.42445 0.01248 0.07322 35 R35 -0.42814 0.42814 -0.00198 0.09746 36 A1 -0.02276 0.02276 -0.00431 0.10161 37 A2 -0.01946 0.01946 0.00366 0.10438 38 A3 -0.00501 0.00501 0.00477 0.10695 39 A4 -0.01739 0.01739 0.00446 0.11318 40 A5 0.00362 -0.00362 0.01024 0.14405 41 A6 0.01377 -0.01377 -0.01419 0.15688 42 A7 -0.00548 0.00548 -0.01168 0.16922 43 A8 0.00774 -0.00774 -0.00545 0.19120 44 A9 -0.00226 0.00226 0.00696 0.20824 45 A10 -0.01515 0.01515 0.00454 0.21957 46 A11 -0.01737 0.01737 0.00188 0.25283 47 A12 -0.00870 0.00870 0.01213 0.25948 48 A13 -0.02614 0.02614 -0.00602 0.27252 49 A14 -0.01287 0.01287 0.02206 0.30674 50 A15 0.02021 -0.02021 0.01092 0.32379 51 A16 0.02370 -0.02370 0.00169 0.33158 52 A17 -0.00855 0.00855 0.00019 0.34420 53 A18 0.00260 -0.00260 0.01456 0.34841 54 A19 -0.00096 0.00096 0.00452 0.35441 55 A20 -0.01238 0.01238 0.00216 0.35793 56 A21 0.02307 -0.02307 -0.00213 0.36741 57 A22 -0.00941 0.00941 -0.00107 0.37177 58 A23 0.02370 -0.02370 -0.01747 0.41870 59 A24 0.00410 -0.00410 -0.04862 0.42605 60 A25 -0.02787 0.02787 0.00011 0.43698 61 A26 -0.01527 0.01527 -0.04604 0.51432 62 A27 -0.03520 0.03520 0.01079 0.77020 63 A28 0.02057 -0.02057 0.00786 0.84644 64 A29 -0.10438 0.10438 0.000001000.00000 65 A30 -0.08142 0.08142 0.000001000.00000 66 A31 -0.08028 0.08028 0.000001000.00000 67 A32 -0.08580 0.08580 0.000001000.00000 68 A33 -0.10177 0.10177 0.000001000.00000 69 A34 -0.05860 0.05860 0.000001000.00000 70 A35 -0.06437 0.06437 0.000001000.00000 71 A36 0.01607 -0.01607 0.000001000.00000 72 A37 0.02252 -0.02252 0.000001000.00000 73 A38 -0.00610 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D142 -0.00991 0.00991 0.000001000.00000 259 D143 0.00290 -0.00290 0.000001000.00000 260 D144 -0.05968 0.05968 0.000001000.00000 261 D145 -0.01072 0.01072 0.000001000.00000 262 D146 -0.00873 0.00873 0.000001000.00000 263 D147 0.00450 -0.00450 0.000001000.00000 264 D148 -0.05760 0.05760 0.000001000.00000 265 D149 0.07817 -0.07817 0.000001000.00000 266 D150 0.06441 -0.06441 0.000001000.00000 267 D151 -0.07447 0.07447 0.000001000.00000 268 D152 0.01591 -0.01591 0.000001000.00000 269 D153 0.01236 -0.01236 0.000001000.00000 RFO step: Lambda0=6.632321965D-03 Lambda=-4.06392993D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.01175924 RMS(Int)= 0.00057580 Iteration 2 RMS(Cart)= 0.00028136 RMS(Int)= 0.00046104 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00046104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71458 -0.08505 0.00000 -0.01915 -0.01917 2.69541 R2 2.99456 -0.04542 0.00000 -0.02444 -0.02471 2.96985 R3 2.07923 -0.00310 0.00000 0.00132 0.00132 2.08055 R4 2.67192 0.00393 0.00000 0.00214 0.00198 2.67390 R5 2.07821 -0.00088 0.00000 -0.00002 -0.00002 2.07819 R6 2.72121 -0.09019 0.00000 -0.01790 -0.01803 2.70317 R7 2.07821 -0.00164 0.00000 0.00004 0.00004 2.07826 R8 3.00658 -0.05668 0.00000 -0.02580 -0.02606 2.98052 R9 2.07923 -0.00809 0.00000 0.00073 0.00073 2.07996 R10 2.95494 -0.01768 0.00000 -0.00634 -0.00646 2.94848 R11 2.12798 -0.00285 0.00000 -0.00038 -0.00038 2.12761 R12 2.12294 0.00298 0.00000 0.00227 0.00239 2.12533 R13 2.12298 -0.01906 0.00000 -0.00317 -0.00317 2.11980 R14 2.12794 -0.00898 0.00000 -0.00228 -0.00116 2.12678 R15 5.39346 -0.00175 0.00000 -0.03100 -0.03116 5.36230 R16 5.92683 0.00046 0.00000 -0.04015 -0.04034 5.88649 R17 5.74271 0.00271 0.00000 -0.00794 -0.00814 5.73457 R18 6.64979 -0.02694 0.00000 0.00901 0.00973 6.65952 R19 6.38865 -0.01017 0.00000 0.01641 0.01682 6.40547 R20 5.36205 0.00048 0.00000 -0.01107 -0.01058 5.35147 R21 4.83992 -0.00487 0.00000 0.00712 0.00811 4.84803 R22 5.76207 -0.00864 0.00000 0.00789 0.00885 5.77093 R23 7.90104 -0.00334 0.00000 0.02506 0.02526 7.92630 R24 5.32969 -0.00018 0.00000 0.01810 0.01824 5.34793 R25 2.80426 0.00668 0.00000 0.00359 0.00311 2.80736 R26 2.72121 -0.06528 0.00000 -0.01373 -0.01426 2.70695 R27 2.06081 -0.00423 0.00000 0.00103 0.00103 2.06184 R28 2.66309 -0.00545 0.00000 0.00414 0.00384 2.66693 R29 2.29887 0.00866 0.00000 -0.00410 -0.00420 2.29467 R30 2.66309 -0.00363 0.00000 0.00425 0.00288 2.66597 R31 2.80426 0.00758 0.00000 0.00087 0.00040 2.80466 R32 2.29887 0.01126 0.00000 0.00223 0.00076 2.29962 R33 2.06081 -0.00421 0.00000 0.00109 0.00109 2.06190 R34 5.09250 0.01570 0.00000 -0.06278 -0.06370 5.02880 R35 4.93984 0.01610 0.00000 -0.05804 -0.05857 4.88127 A1 1.96896 0.00875 0.00000 0.01205 0.01218 1.98114 A2 2.11899 -0.00319 0.00000 -0.00508 -0.00528 2.11371 A3 1.90539 0.00673 0.00000 0.00815 0.00801 1.91340 A4 2.09966 -0.00065 0.00000 -0.00555 -0.00559 2.09407 A5 2.13365 -0.00450 0.00000 0.00196 0.00197 2.13563 A6 2.04987 0.00515 0.00000 0.00359 0.00361 2.05348 A7 2.09759 0.00276 0.00000 -0.00174 -0.00188 2.09571 A8 2.05177 0.00334 0.00000 0.00149 0.00156 2.05332 A9 2.13382 -0.00610 0.00000 0.00026 0.00033 2.13415 A10 1.96122 0.01158 0.00000 0.01387 0.01391 1.97514 A11 2.11883 -0.00249 0.00000 -0.00476 -0.00481 2.11402 A12 2.05288 -0.00426 0.00000 -0.00404 -0.00405 2.04883 A13 2.06936 -0.00762 0.00000 -0.00980 -0.00964 2.05972 A14 2.09514 -0.01151 0.00000 -0.01985 -0.02001 2.07514 A15 1.73847 0.01011 0.00000 0.01739 0.01759 1.75606 A16 1.65410 0.01335 0.00000 0.01932 0.01931 1.67342 A17 2.05658 -0.00347 0.00000 -0.00830 -0.00852 2.04806 A18 1.86207 -0.00265 0.00000 -0.00195 -0.00183 1.86024 A19 1.91797 0.00050 0.00000 0.00675 0.00652 1.92449 A20 2.15985 -0.00582 0.00000 -0.01800 -0.01853 2.14132 A21 1.54370 0.01297 0.00000 0.03247 0.03289 1.57659 A22 2.10737 -0.00223 0.00000 -0.00940 -0.00984 2.09753 A23 1.69992 0.00882 0.00000 0.01979 0.01982 1.71974 A24 1.86206 -0.00409 0.00000 -0.00403 -0.00418 1.85788 A25 1.92958 -0.00207 0.00000 -0.00988 -0.01027 1.91932 A26 1.92008 -0.00007 0.00000 -0.00422 -0.00450 1.91558 A27 2.26819 -0.00092 0.00000 -0.01296 -0.01342 2.25477 A28 0.74233 -0.00052 0.00000 0.00421 0.00423 0.74656 A29 1.76954 -0.00699 0.00000 -0.04995 -0.05051 1.71903 A30 2.04127 -0.00577 0.00000 -0.04272 -0.04342 1.99785 A31 2.46205 -0.00571 0.00000 -0.04551 -0.04653 2.41552 A32 2.37036 -0.00619 0.00000 -0.05185 -0.05267 2.31768 A33 1.86604 -0.00853 0.00000 -0.05167 -0.05227 1.81377 A34 1.99749 -0.00513 0.00000 -0.03217 -0.03299 1.96450 A35 2.53972 -0.00281 0.00000 -0.03680 -0.03834 2.50138 A36 0.73458 0.00206 0.00000 -0.00087 -0.00110 0.73348 A37 0.72708 -0.00253 0.00000 -0.00155 -0.00187 0.72521 A38 0.63333 0.00372 0.00000 -0.00201 -0.00214 0.63119 A39 1.16754 -0.00061 0.00000 -0.00305 -0.00367 1.16388 A40 0.73715 -0.00218 0.00000 -0.00047 -0.00086 0.73629 A41 0.73810 -0.00492 0.00000 -0.00240 -0.00265 0.73545 A42 1.14964 0.00031 0.00000 -0.00063 -0.00137 1.14826 A43 0.82557 -0.00043 0.00000 -0.00068 -0.00101 0.82456 A44 0.52703 0.00019 0.00000 -0.00376 -0.00381 0.52322 A45 0.81472 0.00090 0.00000 0.00256 0.00185 0.81657 A46 0.95027 -0.00122 0.00000 -0.00284 -0.00322 0.94705 A47 0.97869 -0.00416 0.00000 -0.00489 -0.00515 0.97354 A48 0.86878 0.00577 0.00000 -0.00201 -0.00240 0.86638 A49 1.32826 0.00105 0.00000 -0.00216 -0.00291 1.32536 A50 2.32261 -0.00328 0.00000 0.01932 0.01921 2.34182 A51 1.85536 0.00722 0.00000 0.00259 0.00247 1.85783 A52 2.15248 -0.00311 0.00000 0.01208 0.01180 2.16428 A53 2.27535 -0.00411 0.00000 -0.01467 -0.01463 2.26072 A54 0.73050 -0.00044 0.00000 0.00050 0.00042 0.73093 A55 1.66057 -0.00404 0.00000 -0.00657 -0.00649 1.65408 A56 1.91878 -0.00393 0.00000 -0.00425 -0.00428 1.91450 A57 2.32159 0.00718 0.00000 0.00113 0.00094 2.32254 A58 2.04282 -0.00325 0.00000 0.00312 0.00333 2.04615 A59 0.77734 -0.00166 0.00000 0.00574 0.00574 0.78308 A60 1.76845 -0.00442 0.00000 0.00616 0.00620 1.77465 A61 1.87651 -0.00636 0.00000 0.00117 0.00103 1.87754 A62 1.91878 -0.00604 0.00000 -0.00475 -0.00445 1.91433 A63 2.04282 -0.00126 0.00000 0.00746 0.00689 2.04971 A64 2.32159 0.00729 0.00000 -0.00271 -0.00244 2.31914 A65 1.91035 -0.00321 0.00000 0.01725 0.01716 1.92751 A66 1.85536 0.00911 0.00000 0.00525 0.00508 1.86043 A67 2.27535 -0.00540 0.00000 -0.00222 -0.00239 2.27296 A68 2.15248 -0.00371 0.00000 -0.00303 -0.00306 2.14942 A69 0.56114 -0.00094 0.00000 -0.00219 -0.00225 0.55890 A70 1.59857 -0.00622 0.00000 -0.00888 -0.00889 1.58968 A71 1.90360 -0.00507 0.00000 -0.00482 -0.00477 1.89884 A72 1.94025 -0.00477 0.00000 -0.00593 -0.00592 1.93433 A73 1.63304 -0.00699 0.00000 -0.00894 -0.00901 1.62404 A74 1.85998 0.00353 0.00000 -0.00065 -0.00074 1.85924 A75 1.73742 -0.00457 0.00000 0.00058 0.00070 1.73812 A76 1.65599 -0.00166 0.00000 0.00809 0.00813 1.66412 A77 1.78458 -0.00448 0.00000 0.00190 0.00202 1.78660 A78 1.31574 0.00470 0.00000 0.01378 0.01370 1.32944 A79 1.89850 -0.00020 0.00000 0.00059 0.00059 1.89909 A80 1.55767 -0.00190 0.00000 0.00836 0.00846 1.56612 A81 1.29769 0.00073 0.00000 0.01320 0.01321 1.31090 D1 0.84294 -0.01391 0.00000 -0.01850 -0.01848 0.82447 D2 -2.30235 -0.01549 0.00000 -0.01998 -0.01997 -2.32233 D3 -3.12948 0.00402 0.00000 0.00362 0.00356 -3.12592 D4 0.00841 0.00245 0.00000 0.00213 0.00206 0.01047 D5 -0.75120 0.01511 0.00000 0.00959 0.00980 -0.74140 D6 1.92934 -0.00185 0.00000 -0.03741 -0.03727 1.89208 D7 -2.44951 0.00104 0.00000 -0.02332 -0.02370 -2.47322 D8 3.12095 0.00428 0.00000 -0.00318 -0.00306 3.11788 D9 -0.48169 -0.01267 0.00000 -0.05019 -0.05013 -0.53183 D10 1.42263 -0.00979 0.00000 -0.03609 -0.03657 1.38607 D11 -0.13414 0.00108 0.00000 0.00869 0.00867 -0.12547 D12 3.01072 -0.00099 0.00000 0.00430 0.00426 3.01498 D13 3.01098 0.00260 0.00000 0.01010 0.01010 3.02108 D14 -0.12734 0.00053 0.00000 0.00571 0.00569 -0.12165 D15 -0.56454 0.00371 0.00000 0.00141 0.00147 -0.56307 D16 -3.13003 -0.00360 0.00000 -0.00652 -0.00651 -3.13655 D17 2.57363 0.00589 0.00000 0.00602 0.00609 2.57972 D18 0.00813 -0.00142 0.00000 -0.00191 -0.00189 0.00624 D19 0.55942 -0.00334 0.00000 -0.00477 -0.00467 0.55475 D20 -1.44959 -0.00582 0.00000 -0.00667 -0.00672 -1.45631 D21 2.81348 -0.00446 0.00000 -0.00757 -0.00758 2.80590 D22 -3.13463 0.00403 0.00000 0.00228 0.00241 -3.13222 D23 1.13954 0.00155 0.00000 0.00038 0.00037 1.13990 D24 -0.88057 0.00291 0.00000 -0.00052 -0.00049 -0.88107 D25 0.08155 -0.00778 0.00000 -0.00217 -0.00230 0.07925 D26 -2.61511 0.00972 0.00000 0.04602 0.04624 -2.56887 D27 1.67027 0.00941 0.00000 0.04077 0.04147 1.71174 D28 2.31788 -0.01619 0.00000 -0.01771 -0.01802 2.29987 D29 -0.37878 0.00130 0.00000 0.03048 0.03052 -0.34826 D30 -2.37658 0.00100 0.00000 0.02523 0.02575 -2.35083 D31 -2.01554 -0.01230 0.00000 -0.01085 -0.01120 -2.02675 D32 1.57098 0.00519 0.00000 0.03734 0.03733 1.60831 D33 -0.42682 0.00489 0.00000 0.03209 0.03256 -0.39426 D34 -0.83550 0.00062 0.00000 0.00984 0.00977 -0.82573 D35 -1.33249 0.00189 0.00000 0.00668 0.00672 -1.32577 D36 -0.56258 0.00144 0.00000 0.01329 0.01314 -0.54945 D37 1.42691 -0.00327 0.00000 0.00593 0.00602 1.43293 D38 0.92992 -0.00201 0.00000 0.00277 0.00297 0.93288 D39 1.69982 -0.00246 0.00000 0.00938 0.00938 1.70921 D40 -3.02606 0.00975 0.00000 0.02450 0.02450 -3.00156 D41 2.76014 0.01102 0.00000 0.02134 0.02144 2.78158 D42 -2.75314 0.01057 0.00000 0.02795 0.02786 -2.72528 D43 1.01822 -0.00366 0.00000 -0.00225 -0.00163 1.01659 D44 1.37510 -0.00204 0.00000 -0.01460 -0.01365 1.36145 D45 1.31831 -0.00186 0.00000 -0.03106 -0.02913 1.28918 D46 0.53651 0.00499 0.00000 0.01317 0.01300 0.54951 D47 0.59775 0.00656 0.00000 0.00605 0.00620 0.60395 D48 1.64201 -0.00145 0.00000 -0.02020 -0.01931 1.62270 D49 -0.12597 0.00675 0.00000 0.06240 0.06039 -0.06557 D50 -0.89918 -0.00599 0.00000 -0.01358 -0.01379 -0.91297 D51 -0.54230 -0.00437 0.00000 -0.02593 -0.02581 -0.56811 D52 -0.59909 -0.00419 0.00000 -0.04239 -0.04130 -0.64038 D53 -1.38088 0.00266 0.00000 0.00184 0.00084 -1.38004 D54 -1.31964 0.00423 0.00000 -0.00529 -0.00596 -1.32561 D55 -0.27539 -0.00378 0.00000 -0.03153 -0.03148 -0.30686 D56 -2.04336 0.00442 0.00000 0.05106 0.04823 -1.99513 D57 -3.08512 -0.00605 0.00000 -0.01076 -0.01044 -3.09556 D58 -2.72824 -0.00443 0.00000 -0.02310 -0.02245 -2.75070 D59 -2.78503 -0.00425 0.00000 -0.03957 -0.03794 -2.82297 D60 2.71636 0.00260 0.00000 0.00466 0.00419 2.72055 D61 2.77760 0.00417 0.00000 -0.00246 -0.00261 2.77499 D62 -2.46133 -0.00384 0.00000 -0.02871 -0.02812 -2.48945 D63 2.05388 0.00436 0.00000 0.05389 0.05158 2.10546 D64 -1.00052 -0.00055 0.00000 -0.01967 -0.01979 -1.02031 D65 0.27841 -0.00743 0.00000 -0.01570 -0.01566 0.26275 D66 -0.72195 -0.00124 0.00000 -0.02446 -0.02488 -0.74683 D67 -0.14077 0.00059 0.00000 -0.01202 -0.01208 -0.15285 D68 -2.95393 -0.00012 0.00000 -0.00765 -0.00777 -2.96169 D69 -2.37275 0.00171 0.00000 0.00480 0.00503 -2.36772 D70 -1.14750 -0.00055 0.00000 -0.02051 -0.02049 -1.16799 D71 0.16766 -0.00005 0.00000 -0.00613 -0.00624 0.16142 D72 0.21626 -0.00148 0.00000 -0.01012 -0.01021 0.20605 D73 -2.64450 0.00158 0.00000 -0.02045 -0.02076 -2.66526 D74 2.85055 0.00260 0.00000 -0.02434 -0.02436 2.82619 D75 -1.80905 -0.00078 0.00000 -0.02563 -0.02581 -1.83485 D76 2.76300 -0.00122 0.00000 -0.02737 -0.02718 2.73582 D77 0.89107 0.00237 0.00000 0.02488 0.02467 0.91574 D78 -3.13123 -0.00061 0.00000 -0.01014 -0.01018 -3.14141 D79 2.38783 -0.00760 0.00000 -0.01048 -0.01049 2.37734 D80 -2.91785 -0.00025 0.00000 -0.01332 -0.01323 -2.93109 D81 0.79673 0.00215 0.00000 0.03139 0.02995 0.82669 D82 1.24382 0.00452 0.00000 -0.00797 -0.00808 1.23574 D83 1.82990 -0.00892 0.00000 -0.01209 -0.01220 1.81770 D84 0.18328 -0.00012 0.00000 -0.00626 -0.00641 0.17686 D85 3.05634 -0.00045 0.00000 -0.01632 -0.01635 3.03998 D86 -0.99881 -0.00017 0.00000 -0.01855 -0.01854 -1.01735 D87 -2.94840 -0.00117 0.00000 -0.01003 -0.01024 -2.95864 D88 2.74224 -0.00163 0.00000 -0.00850 -0.00875 2.73349 D89 -2.89192 0.00125 0.00000 -0.01057 -0.01077 -2.90269 D90 1.62952 0.00040 0.00000 -0.01376 -0.01339 1.61613 D91 0.65923 0.00313 0.00000 0.03358 0.03345 0.69268 D92 1.97453 0.00089 0.00000 -0.01290 -0.01290 1.96163 D93 -2.89107 -0.00032 0.00000 -0.00764 -0.00787 -2.89894 D94 2.92875 -0.00164 0.00000 -0.01239 -0.01250 2.91625 D95 2.30953 -0.00610 0.00000 -0.01349 -0.01350 2.29603 D96 -3.09125 -0.00068 0.00000 -0.01565 -0.01571 -3.10696 D97 -1.56415 -0.00085 0.00000 -0.00098 -0.00105 -1.56521 D98 0.00010 -0.00077 0.00000 -0.00998 -0.00995 -0.00985 D99 3.14152 0.00139 0.00000 -0.00889 -0.00906 3.13246 D100 1.57737 -0.00015 0.00000 0.02494 0.02521 1.60258 D101 -3.14156 -0.00006 0.00000 0.01595 0.01631 -3.12525 D102 -0.00014 0.00210 0.00000 0.01703 0.01721 0.01706 D103 -0.00013 0.00008 0.00000 0.00014 0.00013 0.00000 D104 3.14154 0.00061 0.00000 0.02907 0.02908 -3.11257 D105 3.14154 -0.00069 0.00000 -0.02829 -0.02810 3.11344 D106 0.00002 -0.00016 0.00000 0.00064 0.00085 0.00087 D107 -0.00003 0.00116 0.00000 0.01605 0.01601 0.01598 D108 -3.14148 -0.00062 0.00000 0.01516 0.01528 -3.12620 D109 1.17920 -0.00357 0.00000 -0.01240 -0.01237 1.16683 D110 -1.96221 -0.00215 0.00000 -0.01131 -0.01150 -1.97371 D111 -0.00006 -0.00110 0.00000 -0.01596 -0.01592 -0.01598 D112 -3.14147 0.00032 0.00000 -0.01487 -0.01504 3.12667 D113 0.00012 0.00062 0.00000 0.00974 0.00973 0.00985 D114 -3.14154 0.00014 0.00000 -0.01664 -0.01667 3.12497 D115 3.14150 -0.00111 0.00000 0.00841 0.00867 -3.13302 D116 -0.00017 -0.00159 0.00000 -0.01797 -0.01773 -0.01790 D117 -1.10283 -0.00715 0.00000 -0.01143 -0.01138 -1.11421 D118 2.03506 -0.00873 0.00000 -0.01292 -0.01288 2.02218 D119 0.99782 0.00911 0.00000 0.00203 0.00222 1.00004 D120 -2.60483 -0.00785 0.00000 -0.04498 -0.04485 -2.64967 D121 -0.70050 -0.00497 0.00000 -0.03088 -0.03128 -0.73178 D122 1.06151 0.00071 0.00000 0.00755 0.00758 1.06910 D123 2.92871 0.00968 0.00000 0.01610 0.01601 2.94472 D124 -1.17193 0.00626 0.00000 0.00714 0.00728 -1.16465 D125 -0.94272 -0.00528 0.00000 -0.00100 -0.00114 -0.94386 D126 0.92447 0.00369 0.00000 0.00755 0.00729 0.93176 D127 3.10702 0.00027 0.00000 -0.00140 -0.00145 3.10557 D128 -3.04457 -0.00735 0.00000 -0.00426 -0.00428 -3.04886 D129 -1.17738 0.00163 0.00000 0.00430 0.00415 -1.17323 D130 1.00517 -0.00179 0.00000 -0.00466 -0.00459 1.00058 D131 1.34747 0.00685 0.00000 -0.00046 -0.00063 1.34684 D132 -1.79755 0.00903 0.00000 0.00415 0.00400 -1.79356 D133 -1.20522 -0.00146 0.00000 0.00048 0.00071 -1.20451 D134 3.06895 -0.00393 0.00000 -0.00142 -0.00133 3.06762 D135 1.04884 -0.00258 0.00000 -0.00232 -0.00219 1.04665 D136 -2.82711 -0.00943 0.00000 -0.01197 -0.01200 -2.83911 D137 -0.94442 -0.00309 0.00000 -0.00692 -0.00700 -0.95142 D138 1.30579 -0.00631 0.00000 -0.02147 -0.02138 1.28440 D139 -0.82685 0.00112 0.00000 -0.00053 -0.00056 -0.82741 D140 1.05584 0.00745 0.00000 0.00452 0.00444 1.06028 D141 -2.97713 0.00424 0.00000 -0.01003 -0.00995 -2.98708 D142 1.31503 -0.00435 0.00000 -0.00503 -0.00504 1.31000 D143 -3.08546 0.00198 0.00000 0.00003 -0.00004 -3.08550 D144 -0.83526 -0.00123 0.00000 -0.01452 -0.01442 -0.84968 D145 1.82031 -0.00486 0.00000 -0.00493 -0.00475 1.81556 D146 -1.32146 -0.00270 0.00000 -0.00384 -0.00385 -1.32531 D147 -0.06988 0.00261 0.00000 0.00147 0.00146 -0.06842 D148 -1.72577 0.00143 0.00000 -0.00987 -0.00995 -1.73573 D149 1.41590 0.00196 0.00000 0.01906 0.01900 1.43489 D150 1.65576 0.00126 0.00000 0.01149 0.01155 1.66730 D151 -1.48576 0.00049 0.00000 -0.01694 -0.01668 -1.50244 D152 -1.90862 0.00061 0.00000 0.00610 0.00601 -1.90261 D153 1.23276 -0.00112 0.00000 0.00477 0.00494 1.23770 Item Value Threshold Converged? Maximum Force 0.090192 0.000450 NO RMS Force 0.011202 0.000300 NO Maximum Displacement 0.064661 0.001800 NO RMS Displacement 0.011877 0.001200 NO Predicted change in Energy=-1.648127D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.120276 4.650207 0.056761 2 6 0 6.353657 3.933875 0.067339 3 6 0 6.353050 2.523255 -0.043517 4 6 0 5.118033 1.802202 -0.011495 5 6 0 4.025133 2.483581 0.898958 6 6 0 4.032468 4.039680 1.012684 7 1 0 5.099898 5.748748 0.127119 8 1 0 7.326796 4.438595 0.154886 9 1 0 7.324463 2.019634 -0.154003 10 1 0 5.097794 0.704636 -0.091548 11 1 0 4.040725 2.286853 2.007411 12 1 0 3.091812 1.999132 0.500057 13 1 0 3.717366 4.536805 1.967620 14 1 0 3.230862 4.266223 0.255896 15 6 0 4.533586 2.422245 -2.449966 16 6 0 3.090899 2.086540 -2.336201 17 8 0 2.332756 3.272941 -2.239366 18 6 0 3.230564 4.358996 -2.307895 19 6 0 4.619904 3.851986 -2.432027 20 8 0 2.483465 1.035374 -2.312400 21 8 0 2.759659 5.479936 -2.256831 22 1 0 5.488657 4.506654 -2.516851 23 1 0 5.326578 1.679889 -2.552541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426350 0.000000 3 C 2.460429 1.414969 0.000000 4 C 2.848823 2.465159 1.430458 0.000000 5 C 2.569611 2.866525 2.511779 1.577223 0.000000 6 C 1.571578 2.508544 2.966514 2.689554 1.560267 7 H 1.100981 2.206639 3.464580 3.949021 3.523092 8 H 2.218815 1.099730 2.157793 3.443383 3.908542 9 H 3.438427 2.157725 1.099766 2.221693 3.494217 10 H 3.948421 3.468490 2.210283 1.100668 2.301380 11 H 3.248985 3.438927 3.099845 2.339115 1.125883 12 H 3.367399 3.817081 3.347515 2.099057 1.124678 13 H 2.373267 3.305242 3.878902 3.654697 2.335056 14 H 1.938293 3.146086 3.588265 3.115174 2.054801 15 C 3.404658 3.454635 3.018551 2.583055 3.387858 16 C 4.051793 4.453677 4.011079 3.097479 3.390677 17 O 3.865142 4.682453 4.641826 3.858011 3.651891 18 C 3.040956 3.946666 4.271683 3.920865 3.799004 19 C 2.661127 3.042932 3.236403 3.210720 3.649897 20 O 5.062875 5.389142 4.726025 3.580941 3.845369 21 O 3.407883 4.550702 5.152978 4.912147 4.531950 22 H 2.603803 2.784661 3.286096 3.705162 4.231132 23 H 3.959015 3.605428 2.839034 2.552521 3.775252 6 7 8 9 10 6 C 0.000000 7 H 2.201032 0.000000 8 H 3.427469 2.583863 0.000000 9 H 4.034722 4.351324 2.438605 0.000000 10 H 3.671072 5.048850 4.355644 2.586731 0.000000 11 H 2.015429 4.079468 4.342822 3.940312 2.833096 12 H 2.304660 4.269791 4.899512 4.282937 2.459610 13 H 1.121751 2.601470 4.040252 4.883501 4.564129 14 H 1.125442 2.389092 4.100804 4.687510 4.036218 15 C 3.854498 4.245904 4.318906 3.636280 2.971640 16 C 3.989529 4.849309 5.447982 4.763353 3.312968 17 O 3.748698 4.403061 5.659649 5.553076 4.342206 18 C 3.430926 3.369735 4.780245 5.183809 4.664021 19 C 3.499477 3.221387 3.789920 3.982656 3.951206 20 O 4.741460 5.917167 6.413055 5.390983 3.446199 21 O 3.792638 3.351446 5.268729 6.101886 5.740977 22 H 3.846578 2.946949 3.243696 3.890823 4.526611 23 H 4.467008 4.877251 4.352183 3.140056 2.657056 11 12 13 14 15 11 H 0.000000 12 H 1.804254 0.000000 13 H 2.273417 2.997473 0.000000 14 H 2.764342 2.284437 1.799972 0.000000 15 C 4.486585 3.310646 4.965143 3.524065 0.000000 16 C 4.450759 2.837605 4.991907 3.389628 1.485593 17 O 4.682375 3.114995 4.605782 2.831878 2.368901 18 C 4.855101 3.670533 4.306811 2.565469 2.338601 19 C 4.742752 3.790152 4.543176 3.053844 1.432456 20 O 4.759414 3.034606 5.665783 4.194417 2.478978 21 O 5.479112 4.452725 4.433135 2.830005 3.540282 22 H 5.243374 4.597203 4.821707 3.583793 2.293773 23 H 4.776503 3.796637 5.584208 4.355280 1.091077 16 17 18 19 20 16 C 0.000000 17 O 1.411278 0.000000 18 C 2.276920 1.410770 0.000000 19 C 2.337486 2.367163 1.484161 0.000000 20 O 1.214286 2.243826 3.406558 3.537228 0.000000 21 O 3.410449 2.247972 1.216909 2.478191 4.453482 22 H 3.411573 3.399818 2.272542 1.091108 4.595951 23 H 2.282636 3.405710 3.410386 2.287338 2.925125 21 22 23 21 O 0.000000 22 H 2.909007 0.000000 23 H 4.595310 2.831632 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 1.578136 1.322074 0.038448 2 6 0 2.383901 0.537962 -0.839268 3 6 0 2.210161 -0.865221 -0.894289 4 6 0 1.339479 -1.516733 0.035041 5 6 0 1.295656 -0.810127 1.444445 6 6 0 1.485673 0.737720 1.494414 7 1 0 1.687566 2.416594 0.085455 8 1 0 3.147573 0.983775 -1.493075 9 1 0 2.762601 -1.417878 -1.668153 10 1 0 1.195246 -2.607642 0.010846 11 1 0 2.097275 -1.049124 2.198036 12 1 0 0.334803 -1.226188 1.855000 13 1 0 1.995028 1.215292 2.372371 14 1 0 0.402374 1.037170 1.552843 15 6 0 -0.788693 -0.773346 -1.226082 16 6 0 -1.717030 -1.031855 -0.095441 17 8 0 -2.088229 0.190607 0.504146 18 6 0 -1.451081 1.226535 -0.210813 19 6 0 -0.622338 0.647627 -1.297452 20 8 0 -2.185314 -2.047533 0.377422 21 8 0 -1.662932 2.369340 0.149717 22 1 0 -0.045339 1.255393 -1.996171 23 1 0 -0.368521 -1.554508 -1.861449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1347793 0.7629917 0.6172459 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.9184984574 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.252834143589E-01 A.U. after 13 cycles Convg = 0.3926D-08 -V/T = 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.85D-01 Max=4.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.69D-02 Max=5.97D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.83D-03 Max=1.56D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.04D-03 Max=2.60D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.31D-04 Max=4.28D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.60D-05 Max=1.00D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.43D-05 Max=1.36D-04 LinEq1: Iter= 7 NonCon= 71 RMS=2.50D-06 Max=1.85D-05 LinEq1: Iter= 8 NonCon= 33 RMS=5.12D-07 Max=3.83D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.04D-07 Max=1.17D-06 LinEq1: Iter= 10 NonCon= 2 RMS=1.82D-08 Max=2.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=2.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.22 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 0.061977480 -0.040595136 0.102097006 2 6 -0.061073578 0.038320288 -0.005155089 3 6 -0.066925915 -0.046007259 0.003354645 4 6 0.052484760 0.067605558 0.073385890 5 6 0.025138780 0.000312104 -0.012788830 6 6 -0.005076863 -0.019575657 -0.115018284 7 1 0.000563412 -0.001810083 -0.015425557 8 1 -0.001934741 0.004343679 -0.013463919 9 1 -0.003766462 -0.002438397 -0.007740389 10 1 -0.005463653 0.007868642 -0.006452037 11 1 0.013674289 -0.024014330 -0.006990910 12 1 -0.004956312 0.014887141 0.002606673 13 1 0.023231818 -0.009163228 -0.007185310 14 1 -0.025967511 0.008077273 0.006630041 15 6 0.006678605 0.083218172 0.004557723 16 6 0.008085603 0.007466257 -0.000169398 17 8 0.003445754 -0.000136101 -0.001034724 18 6 0.004945684 -0.002881668 -0.000438462 19 6 -0.004628396 -0.080366194 -0.000298313 20 8 -0.008718732 -0.008183013 0.000564679 21 8 -0.006362096 0.003610667 0.000377542 22 1 -0.002417896 -0.003933371 -0.000425956 23 1 -0.002934030 0.003394655 -0.000987022 ------------------------------------------------------------------- Cartesian Forces: Max 0.115018284 RMS 0.032291730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080994497 RMS 0.010166226 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.00204 -0.00015 0.00036 0.00124 0.00152 Eigenvalues --- 0.00222 0.00298 0.00408 0.00733 0.00776 Eigenvalues --- 0.00865 0.00942 0.01152 0.01250 0.01265 Eigenvalues --- 0.01337 0.01659 0.01757 0.01883 0.02093 Eigenvalues --- 0.02236 0.02284 0.02423 0.02462 0.02588 Eigenvalues --- 0.02736 0.02879 0.03237 0.03414 0.03595 Eigenvalues --- 0.03982 0.04755 0.06798 0.07354 0.09799 Eigenvalues --- 0.10167 0.10502 0.10761 0.11481 0.14887 Eigenvalues --- 0.15849 0.17826 0.19967 0.21146 0.22252 Eigenvalues --- 0.25265 0.26124 0.27401 0.31080 0.32643 Eigenvalues --- 0.33484 0.34786 0.34963 0.35520 0.35853 Eigenvalues --- 0.36689 0.37126 0.43472 0.43717 0.44674 Eigenvalues --- 0.52599 0.77533 0.851521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R22 R18 R21 R19 D49 1 0.37630 0.35674 0.24771 0.23553 0.17264 D63 D56 R20 A32 R23 1 0.17031 0.16683 0.16414 -0.16002 0.15239 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01810 -0.01810 0.00798 -0.00015 2 R2 0.00165 -0.00165 0.00286 -0.00204 3 R3 0.00296 -0.00296 -0.00121 0.00036 4 R4 -0.02903 0.02903 -0.00231 0.00124 5 R5 0.00006 -0.00006 0.00001 0.00152 6 R6 0.02795 -0.02795 -0.00042 0.00222 7 R7 0.00006 -0.00006 0.00071 0.00298 8 R8 0.01118 -0.01118 0.00059 0.00408 9 R9 0.00302 -0.00302 0.00125 0.00733 10 R10 0.00466 -0.00466 -0.00041 0.00776 11 R11 -0.00313 0.00313 -0.00016 0.00865 12 R12 0.00216 -0.00216 0.00361 0.00942 13 R13 -0.00223 0.00223 0.00106 0.01152 14 R14 -0.01962 0.01962 -0.00118 0.01250 15 R15 -0.16502 0.16502 -0.00011 0.01265 16 R16 -0.18940 0.18940 -0.00178 0.01337 17 R17 -0.04179 0.04179 -0.00870 0.01659 18 R18 -0.11300 0.11300 0.00164 0.01757 19 R19 -0.02430 0.02430 -0.00026 0.01883 20 R20 -0.09942 0.09942 -0.00505 0.02093 21 R21 -0.07270 0.07270 -0.00067 0.02236 22 R22 -0.15860 0.15860 -0.00930 0.02284 23 R23 0.05525 -0.05525 0.01073 0.02423 24 R24 0.03980 -0.03980 -0.01596 0.02462 25 R25 0.00322 -0.00322 0.00488 0.02588 26 R26 0.03501 -0.03501 0.01229 0.02736 27 R27 0.00535 -0.00535 -0.00977 0.02879 28 R28 0.01794 -0.01794 -0.00712 0.03237 29 R29 -0.01966 0.01966 -0.00256 0.03414 30 R30 0.01496 -0.01496 0.00297 0.03595 31 R31 -0.01153 0.01153 0.01516 0.03982 32 R32 0.00480 -0.00480 0.00695 0.04755 33 R33 0.00535 -0.00535 0.01231 0.06798 34 R34 -0.42436 0.42436 0.01312 0.07354 35 R35 -0.42654 0.42654 0.00078 0.09799 36 A1 -0.02298 0.02298 -0.00148 0.10167 37 A2 -0.01909 0.01909 -0.00378 0.10502 38 A3 -0.00521 0.00521 0.00423 0.10761 39 A4 -0.01683 0.01683 0.00411 0.11481 40 A5 0.00321 -0.00321 0.00820 0.14887 41 A6 0.01362 -0.01362 -0.00910 0.15849 42 A7 -0.00553 0.00553 -0.01507 0.17826 43 A8 0.00791 -0.00791 -0.00459 0.19967 44 A9 -0.00238 0.00238 0.00756 0.21146 45 A10 -0.01605 0.01605 0.00265 0.22252 46 A11 -0.01710 0.01710 0.00398 0.25265 47 A12 -0.00849 0.00849 -0.00834 0.26124 48 A13 -0.02568 0.02568 -0.00632 0.27401 49 A14 -0.01278 0.01278 -0.01988 0.31080 50 A15 0.02017 -0.02017 0.01025 0.32643 51 A16 0.02358 -0.02358 0.00104 0.33484 52 A17 -0.00946 0.00946 -0.00048 0.34786 53 A18 0.00333 -0.00333 0.01050 0.34963 54 A19 -0.00108 0.00108 0.00498 0.35520 55 A20 -0.01342 0.01342 0.00170 0.35853 56 A21 0.02430 -0.02430 -0.00201 0.36689 57 A22 -0.01072 0.01072 -0.00077 0.37126 58 A23 0.02403 -0.02403 -0.01749 0.43472 59 A24 0.00310 -0.00310 -0.02844 0.43717 60 A25 -0.02918 0.02918 -0.02418 0.44674 61 A26 -0.01604 0.01604 -0.04724 0.52599 62 A27 -0.03741 0.03741 0.01181 0.77533 63 A28 0.01991 -0.01991 0.00671 0.85152 64 A29 -0.10498 0.10498 0.000001000.00000 65 A30 -0.08237 0.08237 0.000001000.00000 66 A31 -0.08226 0.08226 0.000001000.00000 67 A32 -0.08703 0.08703 0.000001000.00000 68 A33 -0.10242 0.10242 0.000001000.00000 69 A34 -0.06048 0.06048 0.000001000.00000 70 A35 -0.06858 0.06858 0.000001000.00000 71 A36 0.01536 -0.01536 0.000001000.00000 72 A37 0.02176 -0.02176 0.000001000.00000 73 A38 -0.00691 0.00691 0.000001000.00000 74 A39 0.01824 -0.01824 0.000001000.00000 75 A40 0.01230 -0.01230 0.000001000.00000 76 A41 0.01295 -0.01295 0.000001000.00000 77 A42 0.01280 -0.01280 0.000001000.00000 78 A43 0.01956 -0.01956 0.000001000.00000 79 A44 -0.01192 0.01192 0.000001000.00000 80 A45 0.01628 -0.01628 0.000001000.00000 81 A46 -0.00263 0.00263 0.000001000.00000 82 A47 -0.00059 0.00059 0.000001000.00000 83 A48 0.00683 -0.00683 0.000001000.00000 84 A49 0.00062 -0.00062 0.000001000.00000 85 A50 0.08723 -0.08723 0.000001000.00000 86 A51 -0.00363 0.00363 0.000001000.00000 87 A52 0.06204 -0.06204 0.000001000.00000 88 A53 -0.06196 0.06196 0.000001000.00000 89 A54 0.00978 -0.00978 0.000001000.00000 90 A55 -0.04027 0.04027 0.000001000.00000 91 A56 -0.00764 0.00764 0.000001000.00000 92 A57 -0.00744 0.00744 0.000001000.00000 93 A58 0.01509 -0.01509 0.000001000.00000 94 A59 0.02617 -0.02617 0.000001000.00000 95 A60 0.02430 -0.02430 0.000001000.00000 96 A61 0.00982 -0.00982 0.000001000.00000 97 A62 -0.00702 0.00702 0.000001000.00000 98 A63 0.03052 -0.03052 0.000001000.00000 99 A64 -0.02349 0.02349 0.000001000.00000 100 A65 0.07422 -0.07422 0.000001000.00000 101 A66 0.00712 -0.00712 0.000001000.00000 102 A67 -0.00656 0.00656 0.000001000.00000 103 A68 -0.00408 0.00408 0.000001000.00000 104 A69 -0.00592 0.00592 0.000001000.00000 105 A70 0.03464 -0.03464 0.000001000.00000 106 A71 0.01746 -0.01746 0.000001000.00000 107 A72 0.00897 -0.00897 0.000001000.00000 108 A73 0.03684 -0.03684 0.000001000.00000 109 A74 0.01598 -0.01598 0.000001000.00000 110 A75 0.02079 -0.02079 0.000001000.00000 111 A76 0.05175 -0.05175 0.000001000.00000 112 A77 0.01920 -0.01920 0.000001000.00000 113 A78 0.05388 -0.05388 0.000001000.00000 114 A79 0.00934 -0.00934 0.000001000.00000 115 A80 0.05250 -0.05250 0.000001000.00000 116 A81 0.05144 -0.05144 0.000001000.00000 117 D1 0.05609 -0.05609 0.000001000.00000 118 D2 0.05623 -0.05623 0.000001000.00000 119 D3 -0.00374 0.00374 0.000001000.00000 120 D4 -0.00360 0.00360 0.000001000.00000 121 D5 -0.06767 0.06767 0.000001000.00000 122 D6 -0.11958 0.11958 0.000001000.00000 123 D7 -0.10238 0.10238 0.000001000.00000 124 D8 -0.00940 0.00940 0.000001000.00000 125 D9 -0.06130 0.06130 0.000001000.00000 126 D10 -0.04411 0.04411 0.000001000.00000 127 D11 0.01826 -0.01826 0.000001000.00000 128 D12 0.01663 -0.01663 0.000001000.00000 129 D13 0.01815 -0.01815 0.000001000.00000 130 D14 0.01653 -0.01653 0.000001000.00000 131 D15 -0.07861 0.07861 0.000001000.00000 132 D16 -0.00226 0.00226 0.000001000.00000 133 D17 -0.07691 0.07691 0.000001000.00000 134 D18 -0.00057 0.00057 0.000001000.00000 135 D19 0.05871 -0.05871 0.000001000.00000 136 D20 0.05811 -0.05811 0.000001000.00000 137 D21 0.04586 -0.04586 0.000001000.00000 138 D22 -0.01746 0.01746 0.000001000.00000 139 D23 -0.01806 0.01806 0.000001000.00000 140 D24 -0.03030 0.03030 0.000001000.00000 141 D25 0.00922 -0.00922 0.000001000.00000 142 D26 0.06063 -0.06063 0.000001000.00000 143 D27 0.04439 -0.04439 0.000001000.00000 144 D28 -0.00288 0.00288 0.000001000.00000 145 D29 0.04853 -0.04853 0.000001000.00000 146 D30 0.03229 -0.03229 0.000001000.00000 147 D31 0.01213 -0.01213 0.000001000.00000 148 D32 0.06354 -0.06354 0.000001000.00000 149 D33 0.04730 -0.04730 0.000001000.00000 150 D34 0.04933 -0.04933 0.000001000.00000 151 D35 0.03279 -0.03279 0.000001000.00000 152 D36 0.05832 -0.05832 0.000001000.00000 153 D37 0.02601 -0.02601 0.000001000.00000 154 D38 0.00947 -0.00947 0.000001000.00000 155 D39 0.03500 -0.03500 0.000001000.00000 156 D40 0.05240 -0.05240 0.000001000.00000 157 D41 0.03586 -0.03586 0.000001000.00000 158 D42 0.06140 -0.06140 0.000001000.00000 159 D43 -0.00835 0.00835 0.000001000.00000 160 D44 -0.02936 0.02936 0.000001000.00000 161 D45 -0.04750 0.04750 0.000001000.00000 162 D46 0.00131 -0.00131 0.000001000.00000 163 D47 -0.01261 0.01261 0.000001000.00000 164 D48 -0.04972 0.04972 0.000001000.00000 165 D49 0.07347 -0.07347 0.000001000.00000 166 D50 -0.01271 0.01271 0.000001000.00000 167 D51 -0.03372 0.03372 0.000001000.00000 168 D52 -0.05185 0.05185 0.000001000.00000 169 D53 -0.00304 0.00304 0.000001000.00000 170 D54 -0.01697 0.01697 0.000001000.00000 171 D55 -0.05408 0.05408 0.000001000.00000 172 D56 0.06911 -0.06911 0.000001000.00000 173 D57 -0.01318 0.01318 0.000001000.00000 174 D58 -0.03420 0.03420 0.000001000.00000 175 D59 -0.05233 0.05233 0.000001000.00000 176 D60 -0.00352 0.00352 0.000001000.00000 177 D61 -0.01745 0.01745 0.000001000.00000 178 D62 -0.05455 0.05455 0.000001000.00000 179 D63 0.06863 -0.06863 0.000001000.00000 180 D64 -0.03238 0.03238 0.000001000.00000 181 D65 -0.03381 0.03381 0.000001000.00000 182 D66 -0.03938 0.03938 0.000001000.00000 183 D67 -0.03091 0.03091 0.000001000.00000 184 D68 0.00720 -0.00720 0.000001000.00000 185 D69 0.01568 -0.01568 0.000001000.00000 186 D70 -0.03351 0.03351 0.000001000.00000 187 D71 0.00811 -0.00811 0.000001000.00000 188 D72 -0.09484 0.09484 0.000001000.00000 189 D73 -0.11269 0.11269 0.000001000.00000 190 D74 -0.11602 0.11602 0.000001000.00000 191 D75 -0.14426 0.14426 0.000001000.00000 192 D76 -0.12340 0.12340 0.000001000.00000 193 D77 0.04900 -0.04900 0.000001000.00000 194 D78 -0.00033 0.00033 0.000001000.00000 195 D79 -0.01158 0.01158 0.000001000.00000 196 D80 -0.01181 0.01181 0.000001000.00000 197 D81 0.04199 -0.04199 0.000001000.00000 198 D82 -0.01931 0.01931 0.000001000.00000 199 D83 -0.01202 0.01202 0.000001000.00000 200 D84 0.01207 -0.01207 0.000001000.00000 201 D85 -0.02512 0.02512 0.000001000.00000 202 D86 -0.05964 0.05964 0.000001000.00000 203 D87 -0.04559 0.04559 0.000001000.00000 204 D88 -0.03739 0.03739 0.000001000.00000 205 D89 -0.05143 0.05143 0.000001000.00000 206 D90 -0.04711 0.04711 0.000001000.00000 207 D91 0.07105 -0.07105 0.000001000.00000 208 D92 -0.03995 0.03995 0.000001000.00000 209 D93 0.01941 -0.01941 0.000001000.00000 210 D94 -0.00056 0.00056 0.000001000.00000 211 D95 -0.01910 0.01910 0.000001000.00000 212 D96 -0.01124 0.01124 0.000001000.00000 213 D97 -0.00986 0.00986 0.000001000.00000 214 D98 -0.04662 0.04662 0.000001000.00000 215 D99 -0.04603 0.04603 0.000001000.00000 216 D100 0.12288 -0.12288 0.000001000.00000 217 D101 0.08612 -0.08612 0.000001000.00000 218 D102 0.08671 -0.08671 0.000001000.00000 219 D103 0.00209 -0.00209 0.000001000.00000 220 D104 0.14076 -0.14076 0.000001000.00000 221 D105 -0.13797 0.13797 0.000001000.00000 222 D106 0.00070 -0.00070 0.000001000.00000 223 D107 0.07359 -0.07359 0.000001000.00000 224 D108 0.07309 -0.07309 0.000001000.00000 225 D109 -0.06383 0.06383 0.000001000.00000 226 D110 -0.06150 0.06150 0.000001000.00000 227 D111 -0.07224 0.07224 0.000001000.00000 228 D112 -0.06991 0.06991 0.000001000.00000 229 D113 0.04310 -0.04310 0.000001000.00000 230 D114 -0.08342 0.08342 0.000001000.00000 231 D115 0.04034 -0.04034 0.000001000.00000 232 D116 -0.08618 0.08618 0.000001000.00000 233 D117 0.02468 -0.02468 0.000001000.00000 234 D118 0.02482 -0.02482 0.000001000.00000 235 D119 -0.02811 0.02811 0.000001000.00000 236 D120 -0.08002 0.08002 0.000001000.00000 237 D121 -0.06282 0.06282 0.000001000.00000 238 D122 -0.00913 0.00913 0.000001000.00000 239 D123 0.01805 -0.01805 0.000001000.00000 240 D124 -0.01307 0.01307 0.000001000.00000 241 D125 -0.00103 0.00103 0.000001000.00000 242 D126 0.02616 -0.02616 0.000001000.00000 243 D127 -0.00496 0.00496 0.000001000.00000 244 D128 -0.01139 0.01139 0.000001000.00000 245 D129 0.01580 -0.01580 0.000001000.00000 246 D130 -0.01532 0.01532 0.000001000.00000 247 D131 -0.04684 0.04684 0.000001000.00000 248 D132 -0.04514 0.04514 0.000001000.00000 249 D133 0.01452 -0.01452 0.000001000.00000 250 D134 0.01392 -0.01392 0.000001000.00000 251 D135 0.00167 -0.00167 0.000001000.00000 252 D136 -0.01570 0.01570 0.000001000.00000 253 D137 -0.00267 0.00267 0.000001000.00000 254 D138 -0.06479 0.06479 0.000001000.00000 255 D139 -0.01655 0.01655 0.000001000.00000 256 D140 -0.00352 0.00352 0.000001000.00000 257 D141 -0.06565 0.06565 0.000001000.00000 258 D142 -0.01025 0.01025 0.000001000.00000 259 D143 0.00278 -0.00278 0.000001000.00000 260 D144 -0.05934 0.05934 0.000001000.00000 261 D145 -0.00991 0.00991 0.000001000.00000 262 D146 -0.00931 0.00931 0.000001000.00000 263 D147 0.00475 -0.00475 0.000001000.00000 264 D148 -0.05913 0.05913 0.000001000.00000 265 D149 0.07954 -0.07954 0.000001000.00000 266 D150 0.06597 -0.06597 0.000001000.00000 267 D151 -0.07409 0.07409 0.000001000.00000 268 D152 0.01608 -0.01608 0.000001000.00000 269 D153 0.01331 -0.01331 0.000001000.00000 RFO step: Lambda0=7.907202157D-03 Lambda=-3.51328369D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.01180119 RMS(Int)= 0.00053737 Iteration 2 RMS(Cart)= 0.00027118 RMS(Int)= 0.00043773 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00043773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69541 -0.07551 0.00000 -0.01582 -0.01583 2.67958 R2 2.96985 -0.04068 0.00000 -0.02098 -0.02120 2.94865 R3 2.08055 -0.00280 0.00000 0.00114 0.00114 2.08170 R4 2.67390 0.00442 0.00000 0.00152 0.00136 2.67526 R5 2.07819 -0.00079 0.00000 -0.00005 -0.00005 2.07814 R6 2.70317 -0.08099 0.00000 -0.01481 -0.01495 2.68822 R7 2.07826 -0.00143 0.00000 0.00001 0.00001 2.07827 R8 2.98052 -0.05104 0.00000 -0.02151 -0.02175 2.95877 R9 2.07996 -0.00728 0.00000 0.00073 0.00073 2.08069 R10 2.94848 -0.01612 0.00000 -0.00596 -0.00603 2.94245 R11 2.12761 -0.00250 0.00000 -0.00032 -0.00032 2.12729 R12 2.12533 0.00283 0.00000 0.00189 0.00192 2.12726 R13 2.11980 -0.01670 0.00000 -0.00245 -0.00245 2.11735 R14 2.12678 -0.00701 0.00000 -0.00145 -0.00039 2.12639 R15 5.36230 -0.00167 0.00000 -0.03177 -0.03193 5.33037 R16 5.88649 0.00044 0.00000 -0.04120 -0.04143 5.84506 R17 5.73457 0.00273 0.00000 -0.00731 -0.00749 5.72709 R18 6.65952 -0.02451 0.00000 0.01260 0.01324 6.67275 R19 6.40547 -0.01026 0.00000 0.02018 0.02055 6.42602 R20 5.35147 0.00019 0.00000 -0.00601 -0.00550 5.34598 R21 4.84803 -0.00438 0.00000 0.01277 0.01370 4.86174 R22 5.77093 -0.00738 0.00000 0.01154 0.01241 5.78334 R23 7.92630 -0.00233 0.00000 0.02905 0.02923 7.95553 R24 5.34793 -0.00070 0.00000 0.02428 0.02442 5.37235 R25 2.80736 0.00471 0.00000 0.00273 0.00230 2.80966 R26 2.70695 -0.05985 0.00000 -0.01146 -0.01195 2.69500 R27 2.06184 -0.00435 0.00000 0.00095 0.00095 2.06279 R28 2.66693 -0.00560 0.00000 0.00375 0.00346 2.67039 R29 2.29467 0.01107 0.00000 -0.00367 -0.00376 2.29091 R30 2.66597 -0.00449 0.00000 0.00328 0.00200 2.66797 R31 2.80466 0.00691 0.00000 0.00026 -0.00015 2.80451 R32 2.29962 0.00973 0.00000 0.00120 -0.00017 2.29946 R33 2.06190 -0.00425 0.00000 0.00101 0.00101 2.06290 R34 5.02880 0.01452 0.00000 -0.06553 -0.06640 4.96240 R35 4.88127 0.01519 0.00000 -0.05998 -0.06045 4.82081 A1 1.98114 0.00844 0.00000 0.01120 0.01134 1.99248 A2 2.11371 -0.00298 0.00000 -0.00428 -0.00448 2.10923 A3 1.91340 0.00618 0.00000 0.00777 0.00761 1.92101 A4 2.09407 -0.00086 0.00000 -0.00496 -0.00499 2.08908 A5 2.13563 -0.00391 0.00000 0.00154 0.00156 2.13719 A6 2.05348 0.00476 0.00000 0.00341 0.00342 2.05690 A7 2.09571 0.00215 0.00000 -0.00169 -0.00184 2.09387 A8 2.05332 0.00328 0.00000 0.00162 0.00169 2.05501 A9 2.13415 -0.00543 0.00000 0.00006 0.00013 2.13428 A10 1.97514 0.01104 0.00000 0.01287 0.01291 1.98804 A11 2.11402 -0.00252 0.00000 -0.00416 -0.00421 2.10981 A12 2.04883 -0.00376 0.00000 -0.00380 -0.00381 2.04502 A13 2.05972 -0.00653 0.00000 -0.00920 -0.00902 2.05070 A14 2.07514 -0.01081 0.00000 -0.01966 -0.01981 2.05533 A15 1.75606 0.00932 0.00000 0.01700 0.01717 1.77323 A16 1.67342 0.01211 0.00000 0.01909 0.01908 1.69250 A17 2.04806 -0.00334 0.00000 -0.00866 -0.00889 2.03916 A18 1.86024 -0.00232 0.00000 -0.00147 -0.00135 1.85889 A19 1.92449 0.00030 0.00000 0.00637 0.00609 1.93058 A20 2.14132 -0.00588 0.00000 -0.01899 -0.01951 2.12181 A21 1.57659 0.01229 0.00000 0.03223 0.03255 1.60914 A22 2.09753 -0.00234 0.00000 -0.01044 -0.01087 2.08667 A23 1.71974 0.00801 0.00000 0.01936 0.01934 1.73908 A24 1.85788 -0.00353 0.00000 -0.00293 -0.00298 1.85490 A25 1.91932 -0.00224 0.00000 -0.00950 -0.00984 1.90948 A26 1.91558 -0.00009 0.00000 -0.00349 -0.00374 1.91184 A27 2.25477 -0.00073 0.00000 -0.01276 -0.01317 2.24160 A28 0.74656 -0.00027 0.00000 0.00424 0.00424 0.75080 A29 1.71903 -0.00677 0.00000 -0.05044 -0.05086 1.66817 A30 1.99785 -0.00567 0.00000 -0.04363 -0.04420 1.95365 A31 2.41552 -0.00561 0.00000 -0.04714 -0.04798 2.36754 A32 2.31768 -0.00616 0.00000 -0.05261 -0.05324 2.26444 A33 1.81377 -0.00824 0.00000 -0.05195 -0.05240 1.76137 A34 1.96450 -0.00501 0.00000 -0.03336 -0.03408 1.93041 A35 2.50138 -0.00280 0.00000 -0.03907 -0.04040 2.46098 A36 0.73348 0.00179 0.00000 -0.00148 -0.00168 0.73180 A37 0.72521 -0.00251 0.00000 -0.00199 -0.00227 0.72294 A38 0.63119 0.00353 0.00000 -0.00247 -0.00258 0.62861 A39 1.16388 -0.00081 0.00000 -0.00419 -0.00475 1.15913 A40 0.73629 -0.00233 0.00000 -0.00125 -0.00161 0.73468 A41 0.73545 -0.00472 0.00000 -0.00280 -0.00303 0.73242 A42 1.14826 -0.00019 0.00000 -0.00225 -0.00295 1.14531 A43 0.82456 -0.00049 0.00000 -0.00145 -0.00175 0.82281 A44 0.52322 0.00030 0.00000 -0.00411 -0.00415 0.51907 A45 0.81657 0.00036 0.00000 0.00107 0.00038 0.81695 A46 0.94705 -0.00114 0.00000 -0.00374 -0.00409 0.94296 A47 0.97354 -0.00364 0.00000 -0.00535 -0.00558 0.96796 A48 0.86638 0.00523 0.00000 -0.00304 -0.00338 0.86300 A49 1.32536 0.00068 0.00000 -0.00394 -0.00466 1.32070 A50 2.34182 -0.00289 0.00000 0.01921 0.01906 2.36089 A51 1.85783 0.00635 0.00000 0.00214 0.00202 1.85985 A52 2.16428 -0.00275 0.00000 0.01190 0.01159 2.17587 A53 2.26072 -0.00361 0.00000 -0.01478 -0.01473 2.24599 A54 0.73093 -0.00033 0.00000 -0.00015 -0.00025 0.73068 A55 1.65408 -0.00335 0.00000 -0.00661 -0.00654 1.64755 A56 1.91450 -0.00286 0.00000 -0.00392 -0.00392 1.91057 A57 2.32254 0.00648 0.00000 0.00086 0.00069 2.32322 A58 2.04615 -0.00363 0.00000 0.00306 0.00324 2.04939 A59 0.78308 -0.00155 0.00000 0.00539 0.00537 0.78845 A60 1.77465 -0.00406 0.00000 0.00623 0.00626 1.78091 A61 1.87754 -0.00634 0.00000 0.00112 0.00097 1.87851 A62 1.91433 -0.00510 0.00000 -0.00420 -0.00392 1.91041 A63 2.04971 -0.00202 0.00000 0.00671 0.00614 2.05585 A64 2.31914 0.00712 0.00000 -0.00251 -0.00222 2.31693 A65 1.92751 -0.00289 0.00000 0.01741 0.01731 1.94482 A66 1.86043 0.00793 0.00000 0.00456 0.00440 1.86484 A67 2.27296 -0.00476 0.00000 -0.00230 -0.00248 2.27047 A68 2.14942 -0.00318 0.00000 -0.00301 -0.00306 2.14636 A69 0.55890 -0.00098 0.00000 -0.00290 -0.00296 0.55593 A70 1.58968 -0.00603 0.00000 -0.00861 -0.00862 1.58106 A71 1.89884 -0.00490 0.00000 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1.60258 -0.00038 0.00000 0.02641 0.02669 1.62926 D101 -3.12525 0.00006 0.00000 0.01742 0.01777 -3.10748 D102 0.01706 0.00193 0.00000 0.01770 0.01788 0.03494 D103 0.00000 0.00001 0.00000 0.00013 0.00013 0.00013 D104 -3.11257 0.00040 0.00000 0.02995 0.02995 -3.08262 D105 3.11344 -0.00064 0.00000 -0.02881 -0.02859 3.08485 D106 0.00087 -0.00025 0.00000 0.00101 0.00122 0.00210 D107 0.01598 0.00082 0.00000 0.01615 0.01613 0.03211 D108 -3.12620 -0.00071 0.00000 0.01592 0.01604 -3.11016 D109 1.16683 -0.00315 0.00000 -0.01245 -0.01243 1.15440 D110 -1.97371 -0.00204 0.00000 -0.01202 -0.01219 -1.98590 D111 -0.01598 -0.00079 0.00000 -0.01606 -0.01603 -0.03201 D112 3.12667 0.00032 0.00000 -0.01563 -0.01580 3.11087 D113 0.00985 0.00054 0.00000 0.00982 0.00981 0.01966 D114 3.12497 0.00014 0.00000 -0.01737 -0.01738 3.10759 D115 -3.13302 -0.00081 0.00000 0.00930 0.00953 -3.12349 D116 -0.01790 -0.00121 0.00000 -0.01789 -0.01766 -0.03556 D117 -1.11421 -0.00673 0.00000 -0.01118 -0.01114 -1.12535 D118 2.02218 -0.00827 0.00000 -0.01331 -0.01329 2.00889 D119 1.00004 0.00854 0.00000 0.00153 0.00172 1.00176 D120 -2.64967 -0.00738 0.00000 -0.04563 -0.04547 -2.69514 D121 -0.73178 -0.00464 0.00000 -0.03164 -0.03200 -0.76378 D122 1.06910 0.00088 0.00000 0.00690 0.00694 1.07603 D123 2.94472 0.00874 0.00000 0.01504 0.01496 2.95968 D124 -1.16465 0.00579 0.00000 0.00634 0.00648 -1.15817 D125 -0.94386 -0.00495 0.00000 -0.00099 -0.00113 -0.94500 D126 0.93176 0.00291 0.00000 0.00715 0.00689 0.93865 D127 3.10557 -0.00004 0.00000 -0.00154 -0.00159 3.10398 D128 -3.04886 -0.00656 0.00000 -0.00371 -0.00374 -3.05259 D129 -1.17323 0.00130 0.00000 0.00443 0.00429 -1.16895 D130 1.00058 -0.00165 0.00000 -0.00427 -0.00419 0.99639 D131 1.34684 0.00616 0.00000 -0.00207 -0.00223 1.34461 D132 -1.79356 0.00837 0.00000 0.00310 0.00295 -1.79061 D133 -1.20451 -0.00112 0.00000 0.00069 0.00092 -1.20358 D134 3.06762 -0.00356 0.00000 -0.00188 -0.00180 3.06582 D135 1.04665 -0.00212 0.00000 -0.00268 -0.00257 1.04408 D136 -2.83911 -0.00886 0.00000 -0.01132 -0.01135 -2.85046 D137 -0.95142 -0.00332 0.00000 -0.00637 -0.00646 -0.95788 D138 1.28440 -0.00617 0.00000 -0.02088 -0.02078 1.26363 D139 -0.82741 0.00103 0.00000 -0.00094 -0.00096 -0.82837 D140 1.06028 0.00657 0.00000 0.00400 0.00393 1.06421 D141 -2.98708 0.00373 0.00000 -0.01050 -0.01039 -2.99747 D142 1.31000 -0.00399 0.00000 -0.00523 -0.00525 1.30475 D143 -3.08550 0.00155 0.00000 -0.00029 -0.00036 -3.08586 D144 -0.84968 -0.00130 0.00000 -0.01479 -0.01468 -0.86435 D145 1.81556 -0.00399 0.00000 -0.00392 -0.00376 1.81180 D146 -1.32531 -0.00212 0.00000 -0.00364 -0.00365 -1.32897 D147 -0.06842 0.00240 0.00000 0.00133 0.00131 -0.06712 D148 -1.73573 0.00122 0.00000 -0.01064 -0.01070 -1.74643 D149 1.43489 0.00161 0.00000 0.01917 0.01912 1.45401 D150 1.66730 0.00119 0.00000 0.01211 0.01214 1.67944 D151 -1.50244 0.00054 0.00000 -0.01684 -0.01659 -1.51903 D152 -1.90261 0.00042 0.00000 0.00596 0.00588 -1.89673 D153 1.23770 -0.00093 0.00000 0.00545 0.00560 1.24330 Item Value Threshold Converged? Maximum Force 0.080994 0.000450 NO RMS Force 0.010166 0.000300 NO Maximum Displacement 0.066498 0.001800 NO RMS Displacement 0.011912 0.001200 NO Predicted change in Energy=-1.378719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.113949 4.642034 0.052595 2 6 0 6.343528 3.935790 0.052392 3 6 0 6.341264 2.523800 -0.049832 4 6 0 5.111267 1.810314 -0.008865 5 6 0 4.018217 2.481170 0.889270 6 6 0 4.028718 4.034621 0.994958 7 1 0 5.094200 5.741791 0.112901 8 1 0 7.316095 4.444258 0.122565 9 1 0 7.310587 2.017325 -0.165582 10 1 0 5.091869 0.712343 -0.088867 11 1 0 4.044897 2.268819 1.994453 12 1 0 3.077583 2.005015 0.494712 13 1 0 3.752555 4.524556 1.964036 14 1 0 3.202066 4.278340 0.271494 15 6 0 4.542656 2.425029 -2.418581 16 6 0 3.098359 2.084720 -2.324794 17 8 0 2.339803 3.273065 -2.228303 18 6 0 3.237512 4.360392 -2.299674 19 6 0 4.626731 3.848593 -2.402783 20 8 0 2.493590 1.034082 -2.316169 21 8 0 2.771495 5.483960 -2.266876 22 1 0 5.495115 4.502658 -2.501713 23 1 0 5.346344 1.695310 -2.533246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417972 0.000000 3 C 2.450247 1.415687 0.000000 4 C 2.832388 2.457614 1.422545 0.000000 5 C 2.563199 2.867639 2.506048 1.565711 0.000000 6 C 1.560361 2.501308 2.953309 2.669665 1.557077 7 H 1.101587 2.196844 3.455014 3.933399 3.520247 8 H 2.212116 1.099706 2.160596 3.437470 3.913764 9 H 3.429565 2.159449 1.099773 2.214592 3.488203 10 H 3.932299 3.460811 2.200884 1.101053 2.288718 11 H 3.247435 3.440072 3.085032 2.315309 1.125715 12 H 3.360971 3.819677 3.349221 2.104131 1.125696 13 H 2.349638 3.273250 3.841888 3.620158 2.324032 14 H 1.958440 3.167669 3.610571 3.132858 2.068228 15 C 3.368709 3.410461 2.975856 2.551063 3.349637 16 C 4.031679 4.428159 3.985559 3.080685 3.366529 17 O 3.843496 4.655168 4.617232 3.840125 3.628145 18 C 3.022169 3.919162 4.250664 3.906618 3.782901 19 C 2.625987 2.997145 3.198606 3.181226 3.616317 20 O 5.049222 5.371406 4.707456 3.574691 3.833196 21 O 3.402333 4.531583 5.140144 4.905998 4.531260 22 H 2.586349 2.750381 3.262448 3.689220 4.215021 23 H 3.927310 3.563656 2.800644 2.537909 3.754345 6 7 8 9 10 6 C 0.000000 7 H 2.197205 0.000000 8 H 3.425744 2.573034 0.000000 9 H 4.023306 4.342991 2.443985 0.000000 10 H 3.652738 5.033495 4.349607 2.575184 0.000000 11 H 2.029115 4.086907 4.351694 3.923484 2.803390 12 H 2.296563 4.263335 4.904425 4.284210 2.463516 13 H 1.120453 2.590052 4.012017 4.845726 4.532234 14 H 1.125234 2.397293 4.120066 4.709900 4.051857 15 C 3.808828 4.208743 4.269271 3.592167 2.943212 16 C 3.960862 4.826998 5.417221 4.733878 3.294976 17 O 3.717770 4.377505 5.626878 5.526336 4.325315 18 C 3.403930 3.343064 4.744377 5.160838 4.651298 19 C 3.454977 3.182985 3.736961 3.944831 3.925127 20 O 4.724766 5.901363 6.390092 5.366120 3.437359 21 O 3.784277 3.335382 5.238682 6.085749 5.735519 22 H 3.820482 2.921026 3.194716 3.863978 4.511199 23 H 4.433591 4.841455 4.299996 3.093182 2.646879 11 12 13 14 15 11 H 0.000000 12 H 1.804027 0.000000 13 H 2.274805 2.993758 0.000000 14 H 2.777971 2.287647 1.796763 0.000000 15 C 4.443764 3.287876 4.923373 3.531069 0.000000 16 C 4.425576 2.820708 4.977432 3.400505 1.486809 17 O 4.663424 3.093070 4.597587 2.828968 2.368108 18 C 4.844180 3.658138 4.297842 2.572721 2.337343 19 C 4.708492 3.767508 4.504466 3.060410 1.426132 20 O 4.744743 3.030645 5.664676 4.209887 2.478688 21 O 5.487951 4.452316 4.447870 2.842926 3.537949 22 H 5.225770 4.589253 4.793736 3.605421 2.287057 23 H 4.745812 3.796277 5.547102 4.374532 1.091582 16 17 18 19 20 16 C 0.000000 17 O 1.413111 0.000000 18 C 2.280061 1.411827 0.000000 19 C 2.335220 2.364681 1.484082 0.000000 20 O 1.212296 2.245978 3.408524 3.532600 0.000000 21 O 3.415410 2.252976 1.216820 2.476852 4.458820 22 H 3.409129 3.397447 2.271085 1.091640 4.590708 23 H 2.290967 3.409045 3.406522 2.274091 2.936417 21 22 23 21 O 0.000000 22 H 2.904515 0.000000 23 H 4.588536 2.811464 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 1.566541 1.316428 0.050700 2 6 0 2.365461 0.548690 -0.834145 3 6 0 2.198660 -0.856034 -0.889805 4 6 0 1.337196 -1.506625 0.036611 5 6 0 1.279691 -0.817533 1.441352 6 6 0 1.463802 0.727787 1.492113 7 1 0 1.667701 2.412409 0.096341 8 1 0 3.117263 1.003396 -1.495499 9 1 0 2.748066 -1.406415 -1.667450 10 1 0 1.195002 -2.598022 0.005762 11 1 0 2.084208 -1.075522 2.185280 12 1 0 0.317132 -1.228504 1.855810 13 1 0 2.007147 1.191613 2.355279 14 1 0 0.388018 1.042623 1.590700 15 6 0 -0.757818 -0.766570 -1.216848 16 6 0 -1.704154 -1.035936 -0.102178 17 8 0 -2.078635 0.184839 0.503093 18 6 0 -1.443296 1.226732 -0.206879 19 6 0 -0.596617 0.649008 -1.280131 20 8 0 -2.181289 -2.053691 0.351891 21 8 0 -1.667090 2.370455 0.143072 22 1 0 -0.029373 1.261182 -1.983804 23 1 0 -0.335845 -1.531275 -1.871612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1394399 0.7721066 0.6222221 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.9534599686 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.115167463601E-01 A.U. after 13 cycles Convg = 0.6824D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.81D-01 Max=4.62D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.61D-02 Max=5.73D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.51D-03 Max=1.48D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.93D-03 Max=2.62D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.29D-04 Max=4.20D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.38D-05 Max=9.37D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.41D-05 Max=1.38D-04 LinEq1: Iter= 7 NonCon= 71 RMS=2.43D-06 Max=1.47D-05 LinEq1: Iter= 8 NonCon= 30 RMS=4.48D-07 Max=3.46D-06 LinEq1: Iter= 9 NonCon= 3 RMS=9.90D-08 Max=1.17D-06 LinEq1: Iter= 10 NonCon= 2 RMS=1.82D-08 Max=2.12D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 98.77 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 0.057223707 -0.034465175 0.095790547 2 6 -0.054466084 0.034299817 -0.004455790 3 6 -0.059792052 -0.042227441 0.003647138 4 6 0.048036491 0.059592173 0.068827737 5 6 0.022721765 0.001090762 -0.012036538 6 6 -0.007283033 -0.018614204 -0.107203642 7 1 -0.000013932 -0.001739796 -0.014997397 8 1 -0.001898113 0.003877431 -0.012983034 9 1 -0.003509070 -0.002274003 -0.007511797 10 1 -0.005380958 0.007158659 -0.006480592 11 1 0.012421468 -0.021927355 -0.006730883 12 1 -0.003826028 0.014148688 0.002484271 13 1 0.021363979 -0.008506396 -0.006445626 14 1 -0.023402703 0.007194551 0.006701648 15 6 0.006506275 0.077062608 0.002822123 16 6 0.010899754 0.011912809 0.000889584 17 8 0.003479043 0.000035467 -0.001804633 18 6 0.004932485 -0.004310676 0.000610025 19 6 -0.003705559 -0.072715685 -0.001579975 20 8 -0.010869988 -0.011114135 0.000461384 21 8 -0.007009663 0.003026235 0.000325324 22 1 -0.002469210 -0.003847598 0.000121856 23 1 -0.003958573 0.002343264 -0.000451728 ------------------------------------------------------------------- Cartesian Forces: Max 0.107203642 RMS 0.029734566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072707811 RMS 0.009227084 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.00153 -0.00020 0.00041 0.00121 0.00168 Eigenvalues --- 0.00229 0.00325 0.00412 0.00749 0.00798 Eigenvalues --- 0.00888 0.00948 0.01215 0.01287 0.01319 Eigenvalues --- 0.01363 0.01721 0.01796 0.01917 0.02117 Eigenvalues --- 0.02275 0.02315 0.02440 0.02542 0.02672 Eigenvalues --- 0.02803 0.02905 0.03296 0.03478 0.03677 Eigenvalues --- 0.04058 0.04852 0.06863 0.07395 0.09775 Eigenvalues --- 0.10103 0.10619 0.10824 0.11629 0.15227 Eigenvalues --- 0.15915 0.18646 0.20717 0.21123 0.22946 Eigenvalues --- 0.25209 0.26377 0.27573 0.31444 0.32867 Eigenvalues --- 0.33780 0.35015 0.35039 0.35594 0.35905 Eigenvalues --- 0.36651 0.37077 0.43669 0.45186 0.46059 Eigenvalues --- 0.53879 0.77971 0.858911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R22 R18 R21 R19 R20 1 0.37476 0.35529 0.26800 0.25165 0.19285 R23 D49 R24 A32 D63 1 0.17284 0.15467 0.15455 -0.15417 0.15116 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02027 -0.02027 0.00930 -0.00020 2 R2 0.00244 -0.00244 0.00225 -0.00153 3 R3 0.00296 -0.00296 -0.00090 0.00041 4 R4 -0.03048 0.03048 -0.00229 0.00121 5 R5 0.00007 -0.00007 -0.00003 0.00168 6 R6 0.02967 -0.02967 -0.00032 0.00229 7 R7 0.00006 -0.00006 0.00078 0.00325 8 R8 0.01235 -0.01235 0.00065 0.00412 9 R9 0.00307 -0.00307 0.00079 0.00749 10 R10 0.00508 -0.00508 -0.00085 0.00798 11 R11 -0.00323 0.00323 -0.00036 0.00888 12 R12 0.00205 -0.00205 0.00354 0.00948 13 R13 -0.00207 0.00207 0.00119 0.01215 14 R14 -0.01634 0.01634 0.00032 0.01287 15 R15 -0.15866 0.15866 0.00002 0.01319 16 R16 -0.18445 0.18445 -0.00152 0.01363 17 R17 -0.03346 0.03346 -0.00782 0.01721 18 R18 -0.11123 0.11123 -0.00227 0.01796 19 R19 -0.02146 0.02146 -0.00022 0.01917 20 R20 -0.09570 0.09570 -0.00439 0.02117 21 R21 -0.06700 0.06700 -0.00038 0.02275 22 R22 -0.15676 0.15676 -0.00827 0.02315 23 R23 0.05919 -0.05919 0.00345 0.02440 24 R24 0.04597 -0.04597 0.01904 0.02542 25 R25 0.00225 -0.00225 -0.00069 0.02672 26 R26 0.03624 -0.03624 0.00830 0.02803 27 R27 0.00547 -0.00547 -0.01030 0.02905 28 R28 0.01719 -0.01719 -0.00666 0.03296 29 R29 -0.01960 0.01960 -0.00193 0.03478 30 R30 0.01227 -0.01227 0.00398 0.03677 31 R31 -0.01236 0.01236 0.01423 0.04058 32 R32 0.00101 -0.00101 0.00615 0.04852 33 R33 0.00546 -0.00546 -0.00927 0.06863 34 R34 -0.42403 0.42403 0.01331 0.07395 35 R35 -0.42473 0.42473 0.00179 0.09775 36 A1 -0.02326 0.02326 -0.00003 0.10103 37 A2 -0.01877 0.01877 -0.00237 0.10619 38 A3 -0.00553 0.00553 0.00383 0.10824 39 A4 -0.01630 0.01630 0.00380 0.11629 40 A5 0.00282 -0.00282 0.00712 0.15227 41 A6 0.01348 -0.01348 -0.00575 0.15915 42 A7 -0.00566 0.00566 -0.01510 0.18646 43 A8 0.00812 -0.00812 -0.00289 0.20717 44 A9 -0.00246 0.00246 0.00517 0.21123 45 A10 -0.01702 0.01702 0.00702 0.22946 46 A11 -0.01685 0.01685 0.00408 0.25209 47 A12 -0.00832 0.00832 -0.00592 0.26377 48 A13 -0.02515 0.02515 -0.00625 0.27573 49 A14 -0.01248 0.01248 -0.01738 0.31444 50 A15 0.01994 -0.01994 0.00971 0.32867 51 A16 0.02335 -0.02335 0.00114 0.33780 52 A17 -0.01033 0.01033 0.00223 0.35015 53 A18 0.00408 -0.00408 0.00770 0.35039 54 A19 -0.00149 0.00149 0.00516 0.35594 55 A20 -0.01419 0.01419 0.00152 0.35905 56 A21 0.02482 -0.02482 -0.00204 0.36651 57 A22 -0.01179 0.01179 -0.00050 0.37077 58 A23 0.02405 -0.02405 -0.01846 0.43669 59 A24 0.00252 -0.00252 -0.02221 0.45186 60 A25 -0.03033 0.03033 -0.01477 0.46059 61 A26 -0.01673 0.01673 -0.04617 0.53879 62 A27 -0.03943 0.03943 0.01271 0.77971 63 A28 0.01916 -0.01916 0.00610 0.85891 64 A29 -0.10455 0.10455 0.000001000.00000 65 A30 -0.08240 0.08240 0.000001000.00000 66 A31 -0.08308 0.08308 0.000001000.00000 67 A32 -0.08701 0.08701 0.000001000.00000 68 A33 -0.10196 0.10196 0.000001000.00000 69 A34 -0.06168 0.06168 0.000001000.00000 70 A35 -0.07147 0.07147 0.000001000.00000 71 A36 0.01481 -0.01481 0.000001000.00000 72 A37 0.02120 -0.02120 0.000001000.00000 73 A38 -0.00763 0.00763 0.000001000.00000 74 A39 0.01627 -0.01627 0.000001000.00000 75 A40 0.01109 -0.01109 0.000001000.00000 76 A41 0.01234 -0.01234 0.000001000.00000 77 A42 0.01011 -0.01011 0.000001000.00000 78 A43 0.01877 -0.01877 0.000001000.00000 79 A44 -0.01244 0.01244 0.000001000.00000 80 A45 0.01399 -0.01399 0.000001000.00000 81 A46 -0.00414 0.00414 0.000001000.00000 82 A47 -0.00155 0.00155 0.000001000.00000 83 A48 0.00523 -0.00523 0.000001000.00000 84 A49 -0.00233 0.00233 0.000001000.00000 85 A50 0.08747 -0.08747 0.000001000.00000 86 A51 -0.00432 0.00432 0.000001000.00000 87 A52 0.05959 -0.05959 0.000001000.00000 88 A53 -0.06272 0.06272 0.000001000.00000 89 A54 0.00915 -0.00915 0.000001000.00000 90 A55 -0.04085 0.04085 0.000001000.00000 91 A56 -0.00760 0.00760 0.000001000.00000 92 A57 -0.00864 0.00864 0.000001000.00000 93 A58 0.01624 -0.01624 0.000001000.00000 94 A59 0.02573 -0.02573 0.000001000.00000 95 A60 0.02477 -0.02477 0.000001000.00000 96 A61 0.00929 -0.00929 0.000001000.00000 97 A62 -0.00637 0.00637 0.000001000.00000 98 A63 0.02996 -0.02996 0.000001000.00000 99 A64 -0.02360 0.02360 0.000001000.00000 100 A65 0.07529 -0.07529 0.000001000.00000 101 A66 0.00622 -0.00622 0.000001000.00000 102 A67 -0.00834 0.00834 0.000001000.00000 103 A68 -0.00516 0.00516 0.000001000.00000 104 A69 -0.00613 0.00613 0.000001000.00000 105 A70 0.03640 -0.03640 0.000001000.00000 106 A71 0.01711 -0.01711 0.000001000.00000 107 A72 0.00942 -0.00942 0.000001000.00000 108 A73 0.03802 -0.03802 0.000001000.00000 109 A74 0.01569 -0.01569 0.000001000.00000 110 A75 0.02202 -0.02202 0.000001000.00000 111 A76 0.05261 -0.05261 0.000001000.00000 112 A77 0.02000 -0.02000 0.000001000.00000 113 A78 0.05530 -0.05530 0.000001000.00000 114 A79 0.00918 -0.00918 0.000001000.00000 115 A80 0.05410 -0.05410 0.000001000.00000 116 A81 0.05288 -0.05288 0.000001000.00000 117 D1 0.05799 -0.05799 0.000001000.00000 118 D2 0.05838 -0.05838 0.000001000.00000 119 D3 -0.00444 0.00444 0.000001000.00000 120 D4 -0.00405 0.00405 0.000001000.00000 121 D5 -0.06846 0.06846 0.000001000.00000 122 D6 -0.11966 0.11966 0.000001000.00000 123 D7 -0.10383 0.10383 0.000001000.00000 124 D8 -0.00780 0.00780 0.000001000.00000 125 D9 -0.05900 0.05900 0.000001000.00000 126 D10 -0.04317 0.04317 0.000001000.00000 127 D11 0.01785 -0.01785 0.000001000.00000 128 D12 0.01667 -0.01667 0.000001000.00000 129 D13 0.01752 -0.01752 0.000001000.00000 130 D14 0.01634 -0.01634 0.000001000.00000 131 D15 -0.08072 0.08072 0.000001000.00000 132 D16 -0.00165 0.00165 0.000001000.00000 133 D17 -0.07952 0.07952 0.000001000.00000 134 D18 -0.00045 0.00045 0.000001000.00000 135 D19 0.06172 -0.06172 0.000001000.00000 136 D20 0.06021 -0.06021 0.000001000.00000 137 D21 0.04758 -0.04758 0.000001000.00000 138 D22 -0.01701 0.01701 0.000001000.00000 139 D23 -0.01851 0.01851 0.000001000.00000 140 D24 -0.03114 0.03114 0.000001000.00000 141 D25 0.00780 -0.00780 0.000001000.00000 142 D26 0.05879 -0.05879 0.000001000.00000 143 D27 0.04405 -0.04405 0.000001000.00000 144 D28 -0.00403 0.00403 0.000001000.00000 145 D29 0.04695 -0.04695 0.000001000.00000 146 D30 0.03221 -0.03221 0.000001000.00000 147 D31 0.01118 -0.01118 0.000001000.00000 148 D32 0.06217 -0.06217 0.000001000.00000 149 D33 0.04743 -0.04743 0.000001000.00000 150 D34 0.04891 -0.04891 0.000001000.00000 151 D35 0.03306 -0.03306 0.000001000.00000 152 D36 0.05691 -0.05691 0.000001000.00000 153 D37 0.02533 -0.02533 0.000001000.00000 154 D38 0.00948 -0.00948 0.000001000.00000 155 D39 0.03333 -0.03333 0.000001000.00000 156 D40 0.05138 -0.05138 0.000001000.00000 157 D41 0.03554 -0.03554 0.000001000.00000 158 D42 0.05938 -0.05938 0.000001000.00000 159 D43 -0.00666 0.00666 0.000001000.00000 160 D44 -0.02637 0.02637 0.000001000.00000 161 D45 -0.04153 0.04153 0.000001000.00000 162 D46 -0.00001 0.00001 0.000001000.00000 163 D47 -0.01323 0.01323 0.000001000.00000 164 D48 -0.04695 0.04695 0.000001000.00000 165 D49 0.06497 -0.06497 0.000001000.00000 166 D50 -0.01263 0.01263 0.000001000.00000 167 D51 -0.03234 0.03234 0.000001000.00000 168 D52 -0.04750 0.04750 0.000001000.00000 169 D53 -0.00598 0.00598 0.000001000.00000 170 D54 -0.01920 0.01920 0.000001000.00000 171 D55 -0.05292 0.05292 0.000001000.00000 172 D56 0.05900 -0.05900 0.000001000.00000 173 D57 -0.01186 0.01186 0.000001000.00000 174 D58 -0.03157 0.03157 0.000001000.00000 175 D59 -0.04673 0.04673 0.000001000.00000 176 D60 -0.00521 0.00521 0.000001000.00000 177 D61 -0.01843 0.01843 0.000001000.00000 178 D62 -0.05214 0.05214 0.000001000.00000 179 D63 0.05977 -0.05977 0.000001000.00000 180 D64 -0.03159 0.03159 0.000001000.00000 181 D65 -0.03294 0.03294 0.000001000.00000 182 D66 -0.03949 0.03949 0.000001000.00000 183 D67 -0.03089 0.03089 0.000001000.00000 184 D68 0.00845 -0.00845 0.000001000.00000 185 D69 0.01705 -0.01705 0.000001000.00000 186 D70 -0.03144 0.03144 0.000001000.00000 187 D71 0.00919 -0.00919 0.000001000.00000 188 D72 -0.09916 0.09916 0.000001000.00000 189 D73 -0.11756 0.11756 0.000001000.00000 190 D74 -0.11972 0.11972 0.000001000.00000 191 D75 -0.14955 0.14955 0.000001000.00000 192 D76 -0.12655 0.12655 0.000001000.00000 193 D77 0.04768 -0.04768 0.000001000.00000 194 D78 0.00047 -0.00047 0.000001000.00000 195 D79 -0.01104 0.01104 0.000001000.00000 196 D80 -0.01103 0.01103 0.000001000.00000 197 D81 0.03753 -0.03753 0.000001000.00000 198 D82 -0.01903 0.01903 0.000001000.00000 199 D83 -0.01123 0.01123 0.000001000.00000 200 D84 0.01335 -0.01335 0.000001000.00000 201 D85 -0.02467 0.02467 0.000001000.00000 202 D86 -0.06072 0.06072 0.000001000.00000 203 D87 -0.04736 0.04736 0.000001000.00000 204 D88 -0.03888 0.03888 0.000001000.00000 205 D89 -0.05325 0.05325 0.000001000.00000 206 D90 -0.04657 0.04657 0.000001000.00000 207 D91 0.06979 -0.06979 0.000001000.00000 208 D92 -0.03951 0.03951 0.000001000.00000 209 D93 0.02089 -0.02089 0.000001000.00000 210 D94 0.00080 -0.00080 0.000001000.00000 211 D95 -0.01789 0.01789 0.000001000.00000 212 D96 -0.01020 0.01020 0.000001000.00000 213 D97 -0.01036 0.01036 0.000001000.00000 214 D98 -0.04725 0.04725 0.000001000.00000 215 D99 -0.04798 0.04798 0.000001000.00000 216 D100 0.12857 -0.12857 0.000001000.00000 217 D101 0.09167 -0.09167 0.000001000.00000 218 D102 0.09095 -0.09095 0.000001000.00000 219 D103 0.00186 -0.00186 0.000001000.00000 220 D104 0.14341 -0.14341 0.000001000.00000 221 D105 -0.13934 0.13934 0.000001000.00000 222 D106 0.00221 -0.00221 0.000001000.00000 223 D107 0.07499 -0.07499 0.000001000.00000 224 D108 0.07558 -0.07558 0.000001000.00000 225 D109 -0.06467 0.06467 0.000001000.00000 226 D110 -0.06285 0.06285 0.000001000.00000 227 D111 -0.07380 0.07380 0.000001000.00000 228 D112 -0.07197 0.07197 0.000001000.00000 229 D113 0.04419 -0.04419 0.000001000.00000 230 D114 -0.08506 0.08506 0.000001000.00000 231 D115 0.04205 -0.04205 0.000001000.00000 232 D116 -0.08720 0.08720 0.000001000.00000 233 D117 0.02559 -0.02559 0.000001000.00000 234 D118 0.02598 -0.02598 0.000001000.00000 235 D119 -0.02672 0.02672 0.000001000.00000 236 D120 -0.07791 0.07791 0.000001000.00000 237 D121 -0.06209 0.06209 0.000001000.00000 238 D122 -0.01004 0.01004 0.000001000.00000 239 D123 0.01711 -0.01711 0.000001000.00000 240 D124 -0.01323 0.01323 0.000001000.00000 241 D125 -0.00189 0.00189 0.000001000.00000 242 D126 0.02526 -0.02526 0.000001000.00000 243 D127 -0.00508 0.00508 0.000001000.00000 244 D128 -0.01169 0.01169 0.000001000.00000 245 D129 0.01546 -0.01546 0.000001000.00000 246 D130 -0.01489 0.01489 0.000001000.00000 247 D131 -0.04826 0.04826 0.000001000.00000 248 D132 -0.04706 0.04706 0.000001000.00000 249 D133 0.01623 -0.01623 0.000001000.00000 250 D134 0.01472 -0.01472 0.000001000.00000 251 D135 0.00209 -0.00209 0.000001000.00000 252 D136 -0.01573 0.01573 0.000001000.00000 253 D137 -0.00246 0.00246 0.000001000.00000 254 D138 -0.06394 0.06394 0.000001000.00000 255 D139 -0.01746 0.01746 0.000001000.00000 256 D140 -0.00419 0.00419 0.000001000.00000 257 D141 -0.06567 0.06567 0.000001000.00000 258 D142 -0.01060 0.01060 0.000001000.00000 259 D143 0.00266 -0.00266 0.000001000.00000 260 D144 -0.05881 0.05881 0.000001000.00000 261 D145 -0.00923 0.00923 0.000001000.00000 262 D146 -0.00995 0.00995 0.000001000.00000 263 D147 0.00498 -0.00498 0.000001000.00000 264 D148 -0.06058 0.06058 0.000001000.00000 265 D149 0.08097 -0.08097 0.000001000.00000 266 D150 0.06742 -0.06742 0.000001000.00000 267 D151 -0.07378 0.07378 0.000001000.00000 268 D152 0.01633 -0.01633 0.000001000.00000 269 D153 0.01419 -0.01419 0.000001000.00000 RFO step: Lambda0=9.194276509D-03 Lambda=-3.04433057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.217 Iteration 1 RMS(Cart)= 0.01178278 RMS(Int)= 0.00048842 Iteration 2 RMS(Cart)= 0.00025557 RMS(Int)= 0.00040045 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00040045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67958 -0.06694 0.00000 -0.01301 -0.01302 2.66656 R2 2.94865 -0.03633 0.00000 -0.01791 -0.01807 2.93059 R3 2.08170 -0.00256 0.00000 0.00098 0.00098 2.08267 R4 2.67526 0.00479 0.00000 0.00095 0.00080 2.67606 R5 2.07814 -0.00071 0.00000 -0.00006 -0.00006 2.07808 R6 2.68822 -0.07271 0.00000 -0.01222 -0.01236 2.67586 R7 2.07827 -0.00125 0.00000 -0.00001 -0.00001 2.07826 R8 2.95877 -0.04589 0.00000 -0.01794 -0.01817 2.94059 R9 2.08069 -0.00657 0.00000 0.00071 0.00071 2.08140 R10 2.94245 -0.01469 0.00000 -0.00542 -0.00544 2.93701 R11 2.12729 -0.00218 0.00000 -0.00028 -0.00028 2.12701 R12 2.12726 0.00265 0.00000 0.00148 0.00142 2.12868 R13 2.11735 -0.01456 0.00000 -0.00182 -0.00182 2.11553 R14 2.12639 -0.00539 0.00000 -0.00093 0.00004 2.12643 R15 5.33037 -0.00164 0.00000 -0.03324 -0.03339 5.29698 R16 5.84506 0.00034 0.00000 -0.04324 -0.04350 5.80155 R17 5.72709 0.00274 0.00000 -0.00643 -0.00658 5.72051 R18 6.67275 -0.02215 0.00000 0.01512 0.01567 6.68842 R19 6.42602 -0.01025 0.00000 0.02419 0.02451 6.45054 R20 5.34598 0.00006 0.00000 -0.00036 0.00014 5.34612 R21 4.86174 -0.00393 0.00000 0.01794 0.01879 4.88052 R22 5.78334 -0.00616 0.00000 0.01371 0.01447 5.79780 R23 7.95553 -0.00133 0.00000 0.03397 0.03413 7.98967 R24 5.37235 -0.00094 0.00000 0.03036 0.03049 5.40285 R25 2.80966 0.00305 0.00000 0.00202 0.00166 2.81132 R26 2.69500 -0.05477 0.00000 -0.00938 -0.00983 2.68517 R27 2.06279 -0.00443 0.00000 0.00089 0.00089 2.06368 R28 2.67039 -0.00571 0.00000 0.00339 0.00312 2.67351 R29 2.29091 0.01324 0.00000 -0.00329 -0.00336 2.28755 R30 2.66797 -0.00505 0.00000 0.00244 0.00129 2.66925 R31 2.80451 0.00633 0.00000 -0.00018 -0.00051 2.80400 R32 2.29946 0.00908 0.00000 0.00037 -0.00083 2.29863 R33 2.06290 -0.00428 0.00000 0.00093 0.00093 2.06383 R34 4.96240 0.01333 0.00000 -0.06796 -0.06876 4.89364 R35 4.82081 0.01434 0.00000 -0.06163 -0.06203 4.75878 A1 1.99248 0.00802 0.00000 0.01015 0.01029 2.00277 A2 2.10923 -0.00275 0.00000 -0.00348 -0.00366 2.10557 A3 1.92101 0.00565 0.00000 0.00734 0.00717 1.92819 A4 2.08908 -0.00100 0.00000 -0.00443 -0.00445 2.08463 A5 2.13719 -0.00342 0.00000 0.00120 0.00121 2.13839 A6 2.05690 0.00441 0.00000 0.00322 0.00322 2.06012 A7 2.09387 0.00163 0.00000 -0.00162 -0.00178 2.09210 A8 2.05501 0.00322 0.00000 0.00170 0.00177 2.05678 A9 2.13428 -0.00486 0.00000 -0.00010 -0.00003 2.13425 A10 1.98804 0.01043 0.00000 0.01179 0.01182 1.99986 A11 2.10981 -0.00250 0.00000 -0.00361 -0.00364 2.10618 A12 2.04502 -0.00331 0.00000 -0.00358 -0.00360 2.04142 A13 2.05070 -0.00553 0.00000 -0.00859 -0.00839 2.04232 A14 2.05533 -0.01010 0.00000 -0.01919 -0.01933 2.03600 A15 1.77323 0.00856 0.00000 0.01647 0.01661 1.78984 A16 1.69250 0.01094 0.00000 0.01869 0.01868 1.71118 A17 2.03916 -0.00320 0.00000 -0.00895 -0.00920 2.02997 A18 1.85889 -0.00204 0.00000 -0.00101 -0.00089 1.85800 A19 1.93058 0.00011 0.00000 0.00586 0.00555 1.93613 A20 2.12181 -0.00586 0.00000 -0.01977 -0.02027 2.10154 A21 1.60914 0.01153 0.00000 0.03147 0.03169 1.64083 A22 2.08667 -0.00243 0.00000 -0.01129 -0.01169 2.07497 A23 1.73908 0.00726 0.00000 0.01860 0.01855 1.75763 A24 1.85490 -0.00301 0.00000 -0.00167 -0.00163 1.85328 A25 1.90948 -0.00236 0.00000 -0.00859 -0.00889 1.90059 A26 1.91184 -0.00008 0.00000 -0.00222 -0.00242 1.90942 A27 2.24160 -0.00053 0.00000 -0.01211 -0.01247 2.22913 A28 0.75080 -0.00005 0.00000 0.00430 0.00430 0.75510 A29 1.66817 -0.00647 0.00000 -0.05024 -0.05052 1.61765 A30 1.95365 -0.00551 0.00000 -0.04393 -0.04436 1.90929 A31 2.36754 -0.00545 0.00000 -0.04802 -0.04866 2.31889 A32 2.26444 -0.00603 0.00000 -0.05233 -0.05280 2.21165 A33 1.76137 -0.00788 0.00000 -0.05141 -0.05171 1.70965 A34 1.93041 -0.00482 0.00000 -0.03411 -0.03472 1.89569 A35 2.46098 -0.00269 0.00000 -0.04022 -0.04134 2.41964 A36 0.73180 0.00156 0.00000 -0.00195 -0.00212 0.72968 A37 0.72294 -0.00249 0.00000 -0.00225 -0.00250 0.72045 A38 0.62861 0.00338 0.00000 -0.00296 -0.00306 0.62555 A39 1.15913 -0.00084 0.00000 -0.00510 -0.00557 1.15356 A40 0.73468 -0.00245 0.00000 -0.00202 -0.00235 0.73233 A41 0.73242 -0.00452 0.00000 -0.00315 -0.00335 0.72908 A42 1.14531 -0.00051 0.00000 -0.00382 -0.00444 1.14087 A43 0.82281 -0.00051 0.00000 -0.00208 -0.00234 0.82047 A44 0.51907 0.00037 0.00000 -0.00455 -0.00459 0.51449 A45 0.81695 -0.00001 0.00000 -0.00042 -0.00104 0.81591 A46 0.94296 -0.00106 0.00000 -0.00476 -0.00508 0.93788 A47 0.96796 -0.00314 0.00000 -0.00586 -0.00606 0.96190 A48 0.86300 0.00485 0.00000 -0.00382 -0.00410 0.85890 A49 1.32070 0.00047 0.00000 -0.00580 -0.00644 1.31426 A50 2.36089 -0.00252 0.00000 0.01908 0.01891 2.37979 A51 1.85985 0.00556 0.00000 0.00173 0.00161 1.86145 A52 2.17587 -0.00242 0.00000 0.01165 0.01129 2.18717 A53 2.24599 -0.00316 0.00000 -0.01496 -0.01489 2.23110 A54 0.73068 -0.00024 0.00000 -0.00090 -0.00100 0.72967 A55 1.64755 -0.00271 0.00000 -0.00692 -0.00686 1.64069 A56 1.91057 -0.00185 0.00000 -0.00360 -0.00359 1.90698 A57 2.32322 0.00589 0.00000 0.00064 0.00048 2.32371 A58 2.04939 -0.00404 0.00000 0.00296 0.00311 2.05250 A59 0.78845 -0.00146 0.00000 0.00501 0.00498 0.79343 A60 1.78091 -0.00377 0.00000 0.00612 0.00614 1.78705 A61 1.87851 -0.00636 0.00000 0.00105 0.00091 1.87942 A62 1.91041 -0.00423 0.00000 -0.00373 -0.00347 1.90694 A63 2.05585 -0.00275 0.00000 0.00595 0.00539 2.06124 A64 2.31693 0.00698 0.00000 -0.00222 -0.00192 2.31501 A65 1.94482 -0.00259 0.00000 0.01736 0.01727 1.96209 A66 1.86484 0.00685 0.00000 0.00393 0.00379 1.86862 A67 2.27047 -0.00419 0.00000 -0.00242 -0.00261 2.26787 A68 2.14636 -0.00267 0.00000 -0.00310 -0.00318 2.14318 A69 0.55593 -0.00102 0.00000 -0.00378 -0.00384 0.55209 A70 1.58106 -0.00577 0.00000 -0.00789 -0.00791 1.57315 A71 1.89446 -0.00467 0.00000 -0.00410 -0.00401 1.89045 A72 1.92784 -0.00453 0.00000 -0.00711 -0.00712 1.92072 A73 1.61547 -0.00641 0.00000 -0.00766 -0.00770 1.60777 A74 1.85771 0.00211 0.00000 -0.00228 -0.00237 1.85535 A75 1.73932 -0.00378 0.00000 0.00152 0.00163 1.74095 A76 1.67275 -0.00147 0.00000 0.00924 0.00925 1.68200 A77 1.78946 -0.00320 0.00000 0.00349 0.00359 1.79305 A78 1.34286 0.00355 0.00000 0.01347 0.01340 1.35626 A79 1.89959 -0.00017 0.00000 0.00043 0.00044 1.90003 A80 1.57531 -0.00127 0.00000 0.01009 0.01010 1.58542 A81 1.32442 0.00038 0.00000 0.01376 0.01379 1.33821 D1 0.80643 -0.01282 0.00000 -0.01727 -0.01720 0.78923 D2 -2.34252 -0.01435 0.00000 -0.02008 -0.02004 -2.36256 D3 -3.12218 0.00371 0.00000 0.00399 0.00398 -3.11820 D4 0.01206 0.00219 0.00000 0.00118 0.00114 0.01319 D5 -0.73210 0.01378 0.00000 0.00802 0.00817 -0.72393 D6 1.85418 -0.00105 0.00000 -0.03865 -0.03849 1.81568 D7 -2.49764 0.00146 0.00000 -0.02493 -0.02526 -2.52290 D8 3.11358 0.00293 0.00000 -0.00594 -0.00584 3.10773 D9 -0.58333 -0.01190 0.00000 -0.05261 -0.05251 -0.63584 D10 1.34804 -0.00939 0.00000 -0.03889 -0.03927 1.30877 D11 -0.11628 0.00122 0.00000 0.00976 0.00974 -0.10654 D12 3.01922 -0.00096 0.00000 0.00432 0.00427 3.02349 D13 3.03233 0.00270 0.00000 0.01246 0.01247 3.04480 D14 -0.11535 0.00052 0.00000 0.00701 0.00699 -0.10836 D15 -0.56215 0.00412 0.00000 0.00005 0.00009 -0.56206 D16 3.13965 -0.00345 0.00000 -0.00746 -0.00747 3.13219 D17 2.58582 0.00637 0.00000 0.00574 0.00580 2.59162 D18 0.00444 -0.00120 0.00000 -0.00177 -0.00175 0.00269 D19 0.54996 -0.00320 0.00000 -0.00501 -0.00491 0.54505 D20 -1.46383 -0.00557 0.00000 -0.00820 -0.00827 -1.47210 D21 2.79762 -0.00405 0.00000 -0.00895 -0.00898 2.78864 D22 -3.12984 0.00413 0.00000 0.00194 0.00209 -3.12775 D23 1.13956 0.00175 0.00000 -0.00124 -0.00126 1.13830 D24 -0.88217 0.00327 0.00000 -0.00199 -0.00198 -0.88415 D25 0.07781 -0.00656 0.00000 -0.00011 -0.00022 0.07759 D26 -2.52117 0.00919 0.00000 0.04871 0.04887 -2.47230 D27 1.75425 0.00889 0.00000 0.04276 0.04324 1.79749 D28 2.28299 -0.01407 0.00000 -0.01489 -0.01513 2.26787 D29 -0.31598 0.00168 0.00000 0.03393 0.03396 -0.28203 D30 -2.32375 0.00138 0.00000 0.02798 0.02834 -2.29542 D31 -2.03672 -0.01101 0.00000 -0.00796 -0.00825 -2.04497 D32 1.64748 0.00474 0.00000 0.04086 0.04084 1.68832 D33 -0.36028 0.00444 0.00000 0.03491 0.03521 -0.32507 D34 -0.81571 -0.00018 0.00000 0.01043 0.01037 -0.80534 D35 -1.31892 0.00121 0.00000 0.00688 0.00691 -1.31201 D36 -0.53590 0.00124 0.00000 0.01437 0.01420 -0.52170 D37 1.43927 -0.00256 0.00000 0.00663 0.00671 1.44597 D38 0.93606 -0.00118 0.00000 0.00307 0.00325 0.93930 D39 1.71908 -0.00115 0.00000 0.01056 0.01053 1.72961 D40 -2.97700 0.00795 0.00000 0.02451 0.02450 -2.95249 D41 2.80298 0.00934 0.00000 0.02096 0.02104 2.82402 D42 -2.69718 0.00937 0.00000 0.02845 0.02833 -2.66886 D43 1.01639 -0.00228 0.00000 0.00065 0.00124 1.01763 D44 1.34989 -0.00128 0.00000 -0.01025 -0.00931 1.34058 D45 1.26430 -0.00079 0.00000 -0.02210 -0.02044 1.24386 D46 0.56223 0.00467 0.00000 0.01278 0.01266 0.57490 D47 0.61020 0.00583 0.00000 0.00621 0.00635 0.61655 D48 1.60536 -0.00001 0.00000 -0.01618 -0.01522 1.59015 D49 -0.00960 0.00642 0.00000 0.05344 0.05157 0.04197 D50 -0.92685 -0.00544 0.00000 -0.01354 -0.01367 -0.94052 D51 -0.59335 -0.00444 0.00000 -0.02444 -0.02422 -0.61756 D52 -0.67894 -0.00395 0.00000 -0.03629 -0.03535 -0.71429 D53 -1.38101 0.00150 0.00000 -0.00141 -0.00224 -1.38325 D54 -1.33304 0.00266 0.00000 -0.00798 -0.00856 -1.34160 D55 -0.33788 -0.00317 0.00000 -0.03037 -0.03012 -0.36800 D56 -1.95284 0.00325 0.00000 0.03925 0.03666 -1.91618 D57 -3.10521 -0.00492 0.00000 -0.00903 -0.00872 -3.11393 D58 -2.77171 -0.00393 0.00000 -0.01993 -0.01927 -2.79097 D59 -2.85730 -0.00344 0.00000 -0.03177 -0.03040 -2.88770 D60 2.72382 0.00202 0.00000 0.00311 0.00270 2.72653 D61 2.77179 0.00318 0.00000 -0.00347 -0.00361 2.76818 D62 -2.51624 -0.00266 0.00000 -0.02586 -0.02518 -2.54141 D63 2.15199 0.00377 0.00000 0.04377 0.04160 2.19359 D64 -1.04022 -0.00102 0.00000 -0.01978 -0.01980 -1.06002 D65 0.24693 -0.00585 0.00000 -0.01626 -0.01618 0.23075 D66 -0.77199 -0.00177 0.00000 -0.02464 -0.02489 -0.79688 D67 -0.16523 0.00027 0.00000 -0.01260 -0.01261 -0.17784 D68 -2.96950 -0.00108 0.00000 -0.00735 -0.00738 -2.97688 D69 -2.36274 0.00096 0.00000 0.00470 0.00490 -2.35784 D70 -1.18900 -0.00139 0.00000 -0.02163 -0.02153 -1.21053 D71 0.15528 -0.00091 0.00000 -0.00556 -0.00561 0.14967 D72 0.19469 -0.00066 0.00000 -0.01305 -0.01320 0.18150 D73 -2.68730 0.00192 0.00000 -0.02329 -0.02360 -2.71090 D74 2.80125 0.00312 0.00000 -0.02562 -0.02564 2.77561 D75 -1.86195 0.00041 0.00000 -0.02874 -0.02896 -1.89091 D76 2.70865 0.00048 0.00000 -0.02749 -0.02730 2.68135 D77 0.93988 0.00225 0.00000 0.02365 0.02338 0.96326 D78 3.13233 -0.00029 0.00000 -0.00821 -0.00816 3.12418 D79 2.36775 -0.00640 0.00000 -0.00846 -0.00843 2.35932 D80 -2.94336 0.00050 0.00000 -0.01093 -0.01072 -2.95408 D81 0.85339 0.00166 0.00000 0.02444 0.02327 0.87665 D82 1.22753 0.00353 0.00000 -0.00806 -0.00810 1.21943 D83 1.80607 -0.00768 0.00000 -0.01081 -0.01086 1.79521 D84 0.17036 -0.00108 0.00000 -0.00604 -0.00611 0.16425 D85 3.02414 0.00000 0.00000 -0.01496 -0.01487 3.00927 D86 -1.03635 0.00022 0.00000 -0.01965 -0.01965 -1.05600 D87 -2.96948 -0.00121 0.00000 -0.01133 -0.01153 -2.98101 D88 2.72422 -0.00162 0.00000 -0.00958 -0.00981 2.71441 D89 -2.91426 0.00082 0.00000 -0.01231 -0.01249 -2.92675 D90 1.60335 0.00113 0.00000 -0.01238 -0.01202 1.59133 D91 0.72551 0.00225 0.00000 0.03217 0.03186 0.75736 D92 1.94883 0.00055 0.00000 -0.01256 -0.01254 1.93629 D93 -2.90690 -0.00155 0.00000 -0.00724 -0.00737 -2.91427 D94 2.90416 -0.00215 0.00000 -0.01107 -0.01109 2.89307 D95 2.28319 -0.00565 0.00000 -0.01191 -0.01188 2.27131 D96 -3.12215 -0.00073 0.00000 -0.01407 -0.01399 -3.13614 D97 -1.56631 -0.00113 0.00000 -0.00098 -0.00102 -1.56733 D98 -0.01987 -0.00039 0.00000 -0.01024 -0.01024 -0.03010 D99 3.12255 0.00123 0.00000 -0.01082 -0.01097 3.11158 D100 1.62926 -0.00058 0.00000 0.02837 0.02865 1.65792 D101 -3.10748 0.00016 0.00000 0.01911 0.01944 -3.08804 D102 0.03494 0.00179 0.00000 0.01853 0.01870 0.05364 D103 0.00013 -0.00004 0.00000 0.00020 0.00021 0.00034 D104 -3.08262 0.00019 0.00000 0.03110 0.03109 -3.05153 D105 3.08485 -0.00057 0.00000 -0.02959 -0.02935 3.05550 D106 0.00210 -0.00035 0.00000 0.00131 0.00154 0.00363 D107 0.03211 0.00049 0.00000 0.01643 0.01642 0.04853 D108 -3.11016 -0.00084 0.00000 0.01691 0.01702 -3.09314 D109 1.15440 -0.00274 0.00000 -0.01261 -0.01259 1.14181 D110 -1.98590 -0.00190 0.00000 -0.01282 -0.01297 -1.99886 D111 -0.03201 -0.00047 0.00000 -0.01629 -0.01628 -0.04829 D112 3.11087 0.00037 0.00000 -0.01650 -0.01665 3.09422 D113 0.01966 0.00044 0.00000 0.00993 0.00992 0.02957 D114 3.10759 0.00014 0.00000 -0.01825 -0.01825 3.08935 D115 -3.12349 -0.00058 0.00000 0.01018 0.01038 -3.11312 D116 -0.03556 -0.00088 0.00000 -0.01800 -0.01779 -0.05335 D117 -1.12535 -0.00630 0.00000 -0.01073 -0.01070 -1.13605 D118 2.00889 -0.00782 0.00000 -0.01354 -0.01354 1.99535 D119 1.00176 0.00797 0.00000 0.00088 0.00106 1.00282 D120 -2.69514 -0.00686 0.00000 -0.04579 -0.04561 -2.74075 D121 -0.76378 -0.00435 0.00000 -0.03207 -0.03237 -0.79615 D122 1.07603 0.00098 0.00000 0.00596 0.00600 1.08204 D123 2.95968 0.00779 0.00000 0.01382 0.01375 2.97343 D124 -1.15817 0.00531 0.00000 0.00529 0.00543 -1.15274 D125 -0.94500 -0.00461 0.00000 -0.00120 -0.00135 -0.94634 D126 0.93865 0.00219 0.00000 0.00666 0.00640 0.94504 D127 3.10398 -0.00028 0.00000 -0.00187 -0.00192 3.10207 D128 -3.05259 -0.00583 0.00000 -0.00328 -0.00330 -3.05589 D129 -1.16895 0.00098 0.00000 0.00458 0.00444 -1.16450 D130 0.99639 -0.00149 0.00000 -0.00395 -0.00387 0.99252 D131 1.34461 0.00547 0.00000 -0.00381 -0.00397 1.34064 D132 -1.79061 0.00772 0.00000 0.00188 0.00174 -1.78886 D133 -1.20358 -0.00082 0.00000 0.00051 0.00074 -1.20284 D134 3.06582 -0.00320 0.00000 -0.00267 -0.00262 3.06320 D135 1.04408 -0.00167 0.00000 -0.00343 -0.00333 1.04075 D136 -2.85046 -0.00828 0.00000 -0.01083 -0.01087 -2.86132 D137 -0.95788 -0.00346 0.00000 -0.00592 -0.00600 -0.96388 D138 1.26363 -0.00597 0.00000 -0.02039 -0.02027 1.24336 D139 -0.82837 0.00094 0.00000 -0.00145 -0.00147 -0.82983 D140 1.06421 0.00576 0.00000 0.00347 0.00340 1.06761 D141 -2.99747 0.00325 0.00000 -0.01101 -0.01087 -3.00834 D142 1.30475 -0.00364 0.00000 -0.00562 -0.00564 1.29911 D143 -3.08586 0.00117 0.00000 -0.00070 -0.00077 -3.08663 D144 -0.86435 -0.00134 0.00000 -0.01518 -0.01504 -0.87939 D145 1.81180 -0.00325 0.00000 -0.00313 -0.00300 1.80881 D146 -1.32897 -0.00162 0.00000 -0.00371 -0.00373 -1.33270 D147 -0.06712 0.00220 0.00000 0.00137 0.00134 -0.06578 D148 -1.74643 0.00109 0.00000 -0.01145 -0.01148 -1.75791 D149 1.45401 0.00132 0.00000 0.01945 0.01940 1.47341 D150 1.67944 0.00107 0.00000 0.01302 0.01303 1.69247 D151 -1.51903 0.00053 0.00000 -0.01677 -0.01653 -1.53556 D152 -1.89673 0.00025 0.00000 0.00577 0.00569 -1.89104 D153 1.24330 -0.00077 0.00000 0.00602 0.00615 1.24945 Item Value Threshold Converged? Maximum Force 0.072708 0.000450 NO RMS Force 0.009227 0.000300 NO Maximum Displacement 0.068733 0.001800 NO RMS Displacement 0.011882 0.001200 NO Predicted change in Energy=-1.141317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.107785 4.634600 0.047497 2 6 0 6.334409 3.937135 0.037621 3 6 0 6.330912 2.524087 -0.055392 4 6 0 5.104919 1.817219 -0.006924 5 6 0 4.010691 2.479027 0.879702 6 6 0 4.024622 4.030039 0.978218 7 1 0 5.087965 5.735410 0.097060 8 1 0 7.306124 4.449258 0.090321 9 1 0 7.298240 2.014800 -0.175377 10 1 0 5.086031 0.718861 -0.086926 11 1 0 4.047253 2.250913 1.981302 12 1 0 3.063170 2.012118 0.488436 13 1 0 3.788927 4.511658 1.960945 14 1 0 3.174163 4.290895 0.289103 15 6 0 4.551347 2.427683 -2.386505 16 6 0 3.105962 2.083121 -2.313376 17 8 0 2.346771 3.273073 -2.217476 18 6 0 3.243937 4.361544 -2.291649 19 6 0 4.633000 3.846202 -2.373051 20 8 0 2.504006 1.032906 -2.320868 21 8 0 2.781999 5.486716 -2.278087 22 1 0 5.500656 4.499653 -2.486767 23 1 0 5.365511 1.711068 -2.513715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411084 0.000000 3 C 2.441493 1.416111 0.000000 4 C 2.817907 2.451055 1.416005 0.000000 5 C 2.557866 2.869642 2.501972 1.556095 0.000000 6 C 1.550799 2.495690 2.941975 2.652191 1.554200 7 H 1.102104 2.188823 3.446847 3.919607 3.518107 8 H 2.206553 1.099671 2.162996 3.432548 3.919798 9 H 3.422150 2.160952 1.099769 2.208635 3.483774 10 H 3.918106 3.454164 2.193072 1.101430 2.277918 11 H 3.247506 3.442720 3.072108 2.293423 1.125564 12 H 3.354444 3.822294 3.352015 2.110002 1.126450 13 H 2.327185 3.241717 3.804963 3.586690 2.312975 14 H 1.978738 3.189912 3.633917 3.151908 2.081214 15 C 3.332337 3.366622 2.934320 2.518236 3.311050 16 C 4.011367 4.403116 3.961471 3.063700 3.342309 17 O 3.821918 4.629006 4.594450 3.822752 3.604393 18 C 3.003347 3.893153 4.231609 3.893175 3.766862 19 C 2.589603 2.952017 3.162663 3.152465 3.582853 20 O 5.035972 5.354344 4.690545 3.568506 3.821651 21 O 3.397605 4.514788 5.129554 4.900953 4.530729 22 H 2.568083 2.717371 3.240952 3.674463 4.199528 23 H 3.895288 3.521854 2.763395 2.522534 3.733708 6 7 8 9 10 6 C 0.000000 7 H 2.194408 0.000000 8 H 3.425253 2.564071 0.000000 9 H 4.013545 4.336182 2.448927 0.000000 10 H 3.636622 5.019922 4.344662 2.565375 0.000000 11 H 2.042543 4.095750 4.362198 3.908443 2.775574 12 H 2.288293 4.256275 4.909258 4.286779 2.468911 13 H 1.119492 2.580530 3.984194 4.807645 4.501285 14 H 1.125258 2.405440 4.139770 4.733325 4.068915 15 C 3.763820 4.170985 4.220216 3.550349 2.914451 16 C 3.933068 4.803932 5.386810 4.706475 3.277035 17 O 3.687905 4.351360 5.595044 5.501860 4.308920 18 C 3.378076 3.315702 4.709866 5.140349 4.639316 19 C 3.411000 3.142857 3.684761 3.909899 3.900239 20 O 4.709464 5.885301 6.367545 5.343400 3.428699 21 O 3.777504 3.319737 5.210890 6.072233 5.730810 22 H 3.795436 2.893713 3.147004 3.840354 4.497281 23 H 4.401046 4.805051 4.247901 3.048855 2.636643 11 12 13 14 15 11 H 0.000000 12 H 1.803910 0.000000 13 H 2.275547 2.990436 0.000000 14 H 2.790583 2.290170 1.794917 0.000000 15 C 4.400352 3.263840 4.881041 3.539361 0.000000 16 C 4.399823 2.803039 4.963271 3.413476 1.487686 17 O 4.643941 3.070048 4.590546 2.829042 2.367152 18 C 4.833032 3.644360 4.290001 2.582662 2.336266 19 C 4.674231 3.743840 4.465290 3.068065 1.420931 20 O 4.730097 3.027162 5.664509 4.227949 2.478168 21 O 5.496697 4.450341 4.464755 2.859063 3.535538 22 H 5.208920 4.580503 4.765743 3.627892 2.281293 23 H 4.715338 3.795302 5.509220 4.394690 1.092054 16 17 18 19 20 16 C 0.000000 17 O 1.414763 0.000000 18 C 2.282701 1.412508 0.000000 19 C 2.333209 2.362101 1.483812 0.000000 20 O 1.210519 2.248057 3.410012 3.528452 0.000000 21 O 3.419160 2.256837 1.216380 2.475178 4.462682 22 H 3.406501 3.394702 2.269345 1.092134 4.585386 23 H 2.298721 3.411804 3.402266 2.261672 2.947084 21 22 23 21 O 0.000000 22 H 2.899816 0.000000 23 H 4.581001 2.791988 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 1.553969 1.312193 0.061815 2 6 0 2.347788 0.559447 -0.829466 3 6 0 2.189237 -0.846659 -0.885117 4 6 0 1.335308 -1.497120 0.038342 5 6 0 1.263656 -0.823481 1.439238 6 6 0 1.442055 0.719594 1.490549 7 1 0 1.645421 2.409620 0.105673 8 1 0 3.087383 1.023075 -1.498289 9 1 0 2.736783 -1.394842 -1.665618 10 1 0 1.195366 -2.589001 0.001466 11 1 0 2.070096 -1.099783 2.174226 12 1 0 0.299046 -1.228686 1.856642 13 1 0 2.019802 1.169347 2.337421 14 1 0 0.375001 1.048878 1.629011 15 6 0 -0.726168 -0.760710 -1.206460 16 6 0 -1.690587 -1.040427 -0.108796 17 8 0 -2.069314 0.178404 0.501590 18 6 0 -1.436412 1.226108 -0.203341 19 6 0 -0.570901 0.650609 -1.262298 20 8 0 -2.176729 -2.060211 0.326017 21 8 0 -1.673946 2.369960 0.135424 22 1 0 -0.014272 1.267217 -1.971322 23 1 0 -0.302388 -1.508371 -1.880251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1440496 0.7809775 0.6270143 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.9546856680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.122818017189E-03 A.U. after 13 cycles Convg = 0.7339D-08 -V/T = 1.0000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.79D-01 Max=4.52D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.55D-02 Max=5.49D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.29D-03 Max=1.42D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.85D-03 Max=2.68D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.33D-04 Max=4.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.29D-05 Max=8.86D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.39D-05 Max=1.40D-04 LinEq1: Iter= 7 NonCon= 71 RMS=2.39D-06 Max=1.48D-05 LinEq1: Iter= 8 NonCon= 25 RMS=4.04D-07 Max=3.20D-06 LinEq1: Iter= 9 NonCon= 3 RMS=9.48D-08 Max=9.25D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.82D-08 Max=1.51D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=2.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 98.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052683722 -0.029058486 0.089513879 2 6 -0.048500847 0.030592318 -0.003780432 3 6 -0.053342399 -0.038658462 0.003868702 4 6 0.043872279 0.052313877 0.064524452 5 6 0.020580290 0.001821217 -0.011413034 6 6 -0.009058225 -0.017625650 -0.099341599 7 1 -0.000502753 -0.001716823 -0.014525414 8 1 -0.001880459 0.003453874 -0.012454796 9 1 -0.003277703 -0.002139576 -0.007251761 10 1 -0.005256620 0.006538947 -0.006449845 11 1 0.011188711 -0.019898174 -0.006424189 12 1 -0.002763443 0.013304869 0.002298513 13 1 0.019489438 -0.007867353 -0.005849708 14 1 -0.020728837 0.006329517 0.006742309 15 6 0.006516179 0.071465438 0.001106056 16 6 0.013403074 0.015827895 0.002001594 17 8 0.003246806 -0.000077727 -0.002564192 18 6 0.005251581 -0.006078597 0.001607879 19 6 -0.002768168 -0.065610694 -0.002793158 20 8 -0.012844243 -0.013778664 0.000283859 21 8 -0.007914782 0.003376013 0.000304088 22 1 -0.002488237 -0.003772660 0.000600879 23 1 -0.004905365 0.001258900 -0.000004083 ------------------------------------------------------------------- Cartesian Forces: Max 0.099341599 RMS 0.027374710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065227251 RMS 0.008378551 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.00108 -0.00033 0.00043 0.00116 0.00184 Eigenvalues --- 0.00235 0.00361 0.00414 0.00758 0.00822 Eigenvalues --- 0.00911 0.00955 0.01275 0.01312 0.01392 Eigenvalues --- 0.01406 0.01744 0.01874 0.01946 0.02134 Eigenvalues --- 0.02309 0.02342 0.02452 0.02603 0.02775 Eigenvalues --- 0.02890 0.02934 0.03349 0.03542 0.03755 Eigenvalues --- 0.04125 0.04930 0.06899 0.07443 0.09736 Eigenvalues --- 0.10025 0.10711 0.10887 0.11762 0.15465 Eigenvalues --- 0.15979 0.19281 0.20972 0.21418 0.23742 Eigenvalues --- 0.25184 0.26640 0.27752 0.31737 0.33061 Eigenvalues --- 0.34036 0.35090 0.35175 0.35664 0.35951 Eigenvalues --- 0.36623 0.37029 0.43796 0.46260 0.47337 Eigenvalues --- 0.55150 0.78316 0.867681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R22 R18 R21 R19 R20 1 0.36646 0.34951 0.28496 0.26840 0.22277 R23 R24 A32 D49 D63 1 0.19751 0.18032 -0.14577 0.14002 0.13567 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02252 -0.02252 0.01064 -0.00033 2 R2 0.00339 -0.00339 0.00175 -0.00108 3 R3 0.00298 -0.00298 -0.00060 0.00043 4 R4 -0.03192 0.03192 -0.00232 0.00116 5 R5 0.00008 -0.00008 0.00008 0.00184 6 R6 0.03141 -0.03141 -0.00018 0.00235 7 R7 0.00006 -0.00006 0.00081 0.00361 8 R8 0.01346 -0.01346 0.00068 0.00414 9 R9 0.00312 -0.00312 0.00033 0.00758 10 R10 0.00577 -0.00577 -0.00114 0.00822 11 R11 -0.00334 0.00334 -0.00071 0.00911 12 R12 0.00162 -0.00162 0.00339 0.00955 13 R13 -0.00194 0.00194 0.00092 0.01275 14 R14 -0.01341 0.01341 0.00031 0.01312 15 R15 -0.15182 0.15182 -0.00025 0.01392 16 R16 -0.17914 0.17914 -0.00194 0.01406 17 R17 -0.02475 0.02475 0.00618 0.01744 18 R18 -0.11040 0.11040 0.00402 0.01874 19 R19 -0.01937 0.01937 -0.00060 0.01946 20 R20 -0.09258 0.09258 -0.00390 0.02134 21 R21 -0.06222 0.06222 -0.00073 0.02309 22 R22 -0.15604 0.15604 -0.00759 0.02342 23 R23 0.06253 -0.06253 0.00258 0.02452 24 R24 0.05159 -0.05159 0.01798 0.02603 25 R25 0.00163 -0.00163 -0.00524 0.02775 26 R26 0.03767 -0.03767 0.00188 0.02890 27 R27 0.00561 -0.00561 -0.01034 0.02934 28 R28 0.01652 -0.01652 -0.00621 0.03349 29 R29 -0.01948 0.01948 0.00093 0.03542 30 R30 0.00996 -0.00996 0.00457 0.03755 31 R31 -0.01280 0.01280 0.01319 0.04125 32 R32 -0.00217 0.00217 0.00531 0.04930 33 R33 0.00560 -0.00560 -0.00664 0.06899 34 R34 -0.42335 0.42335 0.01290 0.07443 35 R35 -0.42263 0.42263 0.00226 0.09736 36 A1 -0.02361 0.02361 0.00062 0.10025 37 A2 -0.01849 0.01849 -0.00107 0.10711 38 A3 -0.00595 0.00595 0.00336 0.10887 39 A4 -0.01581 0.01581 0.00353 0.11762 40 A5 0.00245 -0.00245 0.00641 0.15465 41 A6 0.01336 -0.01336 -0.00307 0.15979 42 A7 -0.00588 0.00588 -0.01420 0.19281 43 A8 0.00836 -0.00836 0.00326 0.20972 44 A9 -0.00249 0.00249 -0.00027 0.21418 45 A10 -0.01807 0.01807 -0.00862 0.23742 46 A11 -0.01663 0.01663 0.00403 0.25184 47 A12 -0.00821 0.00821 -0.00437 0.26640 48 A13 -0.02454 0.02454 -0.00618 0.27752 49 A14 -0.01197 0.01197 -0.01493 0.31737 50 A15 0.01948 -0.01948 0.00907 0.33061 51 A16 0.02301 -0.02301 0.00141 0.34036 52 A17 -0.01111 0.01111 0.00630 0.35090 53 A18 0.00484 -0.00484 -0.00058 0.35175 54 A19 -0.00215 0.00215 0.00509 0.35664 55 A20 -0.01462 0.01462 0.00145 0.35951 56 A21 0.02466 -0.02466 -0.00217 0.36623 57 A22 -0.01261 0.01261 -0.00026 0.37029 58 A23 0.02377 -0.02377 -0.01658 0.43796 59 A24 0.00230 -0.00230 -0.01932 0.46260 60 A25 -0.03134 0.03134 -0.00505 0.47337 61 A26 -0.01739 0.01739 -0.04339 0.55150 62 A27 -0.04127 0.04127 0.01351 0.78316 63 A28 0.01832 -0.01832 0.00593 0.86768 64 A29 -0.10314 0.10314 0.000001000.00000 65 A30 -0.08148 0.08148 0.000001000.00000 66 A31 -0.08272 0.08272 0.000001000.00000 67 A32 -0.08578 0.08578 0.000001000.00000 68 A33 -0.10044 0.10044 0.000001000.00000 69 A34 -0.06210 0.06210 0.000001000.00000 70 A35 -0.07307 0.07307 0.000001000.00000 71 A36 0.01444 -0.01444 0.000001000.00000 72 A37 0.02085 -0.02085 0.000001000.00000 73 A38 -0.00824 0.00824 0.000001000.00000 74 A39 0.01471 -0.01471 0.000001000.00000 75 A40 0.01005 -0.01005 0.000001000.00000 76 A41 0.01188 -0.01188 0.000001000.00000 77 A42 0.00776 -0.00776 0.000001000.00000 78 A43 0.01819 -0.01819 0.000001000.00000 79 A44 -0.01289 0.01289 0.000001000.00000 80 A45 0.01193 -0.01193 0.000001000.00000 81 A46 -0.00549 0.00549 0.000001000.00000 82 A47 -0.00233 0.00233 0.000001000.00000 83 A48 0.00396 -0.00396 0.000001000.00000 84 A49 -0.00497 0.00497 0.000001000.00000 85 A50 0.08754 -0.08754 0.000001000.00000 86 A51 -0.00505 0.00505 0.000001000.00000 87 A52 0.05663 -0.05663 0.000001000.00000 88 A53 -0.06331 0.06331 0.000001000.00000 89 A54 0.00855 -0.00855 0.000001000.00000 90 A55 -0.04148 0.04148 0.000001000.00000 91 A56 -0.00750 0.00750 0.000001000.00000 92 A57 -0.00977 0.00977 0.000001000.00000 93 A58 0.01728 -0.01728 0.000001000.00000 94 A59 0.02524 -0.02524 0.000001000.00000 95 A60 0.02522 -0.02522 0.000001000.00000 96 A61 0.00875 -0.00875 0.000001000.00000 97 A62 -0.00581 0.00581 0.000001000.00000 98 A63 0.02937 -0.02937 0.000001000.00000 99 A64 -0.02356 0.02356 0.000001000.00000 100 A65 0.07639 -0.07639 0.000001000.00000 101 A66 0.00534 -0.00534 0.000001000.00000 102 A67 -0.01024 0.01024 0.000001000.00000 103 A68 -0.00641 0.00641 0.000001000.00000 104 A69 -0.00624 0.00624 0.000001000.00000 105 A70 0.03835 -0.03835 0.000001000.00000 106 A71 0.01690 -0.01690 0.000001000.00000 107 A72 0.00993 -0.00993 0.000001000.00000 108 A73 0.03939 -0.03939 0.000001000.00000 109 A74 0.01556 -0.01556 0.000001000.00000 110 A75 0.02324 -0.02324 0.000001000.00000 111 A76 0.05337 -0.05337 0.000001000.00000 112 A77 0.02073 -0.02073 0.000001000.00000 113 A78 0.05681 -0.05681 0.000001000.00000 114 A79 0.00904 -0.00904 0.000001000.00000 115 A80 0.05557 -0.05557 0.000001000.00000 116 A81 0.05442 -0.05442 0.000001000.00000 117 D1 0.06028 -0.06028 0.000001000.00000 118 D2 0.06100 -0.06100 0.000001000.00000 119 D3 -0.00518 0.00518 0.000001000.00000 120 D4 -0.00446 0.00446 0.000001000.00000 121 D5 -0.06945 0.06945 0.000001000.00000 122 D6 -0.11945 0.11945 0.000001000.00000 123 D7 -0.10493 0.10493 0.000001000.00000 124 D8 -0.00605 0.00605 0.000001000.00000 125 D9 -0.05605 0.05605 0.000001000.00000 126 D10 -0.04153 0.04153 0.000001000.00000 127 D11 0.01733 -0.01733 0.000001000.00000 128 D12 0.01669 -0.01669 0.000001000.00000 129 D13 0.01670 -0.01670 0.000001000.00000 130 D14 0.01605 -0.01605 0.000001000.00000 131 D15 -0.08305 0.08305 0.000001000.00000 132 D16 -0.00092 0.00092 0.000001000.00000 133 D17 -0.08244 0.08244 0.000001000.00000 134 D18 -0.00031 0.00031 0.000001000.00000 135 D19 0.06504 -0.06504 0.000001000.00000 136 D20 0.06261 -0.06261 0.000001000.00000 137 D21 0.04960 -0.04960 0.000001000.00000 138 D22 -0.01654 0.01654 0.000001000.00000 139 D23 -0.01897 0.01897 0.000001000.00000 140 D24 -0.03198 0.03198 0.000001000.00000 141 D25 0.00626 -0.00626 0.000001000.00000 142 D26 0.05626 -0.05626 0.000001000.00000 143 D27 0.04271 -0.04271 0.000001000.00000 144 D28 -0.00510 0.00510 0.000001000.00000 145 D29 0.04490 -0.04490 0.000001000.00000 146 D30 0.03135 -0.03135 0.000001000.00000 147 D31 0.01028 -0.01028 0.000001000.00000 148 D32 0.06028 -0.06028 0.000001000.00000 149 D33 0.04673 -0.04673 0.000001000.00000 150 D34 0.04844 -0.04844 0.000001000.00000 151 D35 0.03331 -0.03331 0.000001000.00000 152 D36 0.05529 -0.05529 0.000001000.00000 153 D37 0.02457 -0.02457 0.000001000.00000 154 D38 0.00944 -0.00944 0.000001000.00000 155 D39 0.03142 -0.03142 0.000001000.00000 156 D40 0.05018 -0.05018 0.000001000.00000 157 D41 0.03505 -0.03505 0.000001000.00000 158 D42 0.05703 -0.05703 0.000001000.00000 159 D43 -0.00515 0.00515 0.000001000.00000 160 D44 -0.02348 0.02348 0.000001000.00000 161 D45 -0.03604 0.03604 0.000001000.00000 162 D46 -0.00143 0.00143 0.000001000.00000 163 D47 -0.01401 0.01401 0.000001000.00000 164 D48 -0.04411 0.04411 0.000001000.00000 165 D49 0.05639 -0.05639 0.000001000.00000 166 D50 -0.01231 0.01231 0.000001000.00000 167 D51 -0.03063 0.03063 0.000001000.00000 168 D52 -0.04319 0.04319 0.000001000.00000 169 D53 -0.00859 0.00859 0.000001000.00000 170 D54 -0.02117 0.02117 0.000001000.00000 171 D55 -0.05126 0.05126 0.000001000.00000 172 D56 0.04923 -0.04923 0.000001000.00000 173 D57 -0.01056 0.01056 0.000001000.00000 174 D58 -0.02889 0.02889 0.000001000.00000 175 D59 -0.04145 0.04145 0.000001000.00000 176 D60 -0.00684 0.00684 0.000001000.00000 177 D61 -0.01942 0.01942 0.000001000.00000 178 D62 -0.04952 0.04952 0.000001000.00000 179 D63 0.05098 -0.05098 0.000001000.00000 180 D64 -0.03045 0.03045 0.000001000.00000 181 D65 -0.03180 0.03180 0.000001000.00000 182 D66 -0.03910 0.03910 0.000001000.00000 183 D67 -0.03067 0.03067 0.000001000.00000 184 D68 0.00994 -0.00994 0.000001000.00000 185 D69 0.01838 -0.01838 0.000001000.00000 186 D70 -0.02889 0.02889 0.000001000.00000 187 D71 0.01050 -0.01050 0.000001000.00000 188 D72 -0.10378 0.10378 0.000001000.00000 189 D73 -0.12250 0.12250 0.000001000.00000 190 D74 -0.12352 0.12352 0.000001000.00000 191 D75 -0.15505 0.15505 0.000001000.00000 192 D76 -0.12978 0.12978 0.000001000.00000 193 D77 0.04606 -0.04606 0.000001000.00000 194 D78 0.00146 -0.00146 0.000001000.00000 195 D79 -0.01041 0.01041 0.000001000.00000 196 D80 -0.00998 0.00998 0.000001000.00000 197 D81 0.03335 -0.03335 0.000001000.00000 198 D82 -0.01857 0.01857 0.000001000.00000 199 D83 -0.01025 0.01025 0.000001000.00000 200 D84 0.01490 -0.01490 0.000001000.00000 201 D85 -0.02387 0.02387 0.000001000.00000 202 D86 -0.06174 0.06174 0.000001000.00000 203 D87 -0.04909 0.04909 0.000001000.00000 204 D88 -0.04033 0.04033 0.000001000.00000 205 D89 -0.05504 0.05504 0.000001000.00000 206 D90 -0.04602 0.04602 0.000001000.00000 207 D91 0.06799 -0.06799 0.000001000.00000 208 D92 -0.03896 0.03896 0.000001000.00000 209 D93 0.02275 -0.02275 0.000001000.00000 210 D94 0.00250 -0.00250 0.000001000.00000 211 D95 -0.01650 0.01650 0.000001000.00000 212 D96 -0.00870 0.00870 0.000001000.00000 213 D97 -0.01079 0.01079 0.000001000.00000 214 D98 -0.04789 0.04789 0.000001000.00000 215 D99 -0.04984 0.04984 0.000001000.00000 216 D100 0.13435 -0.13435 0.000001000.00000 217 D101 0.09725 -0.09725 0.000001000.00000 218 D102 0.09531 -0.09531 0.000001000.00000 219 D103 0.00162 -0.00162 0.000001000.00000 220 D104 0.14599 -0.14599 0.000001000.00000 221 D105 -0.14063 0.14063 0.000001000.00000 222 D106 0.00373 -0.00373 0.000001000.00000 223 D107 0.07646 -0.07646 0.000001000.00000 224 D108 0.07806 -0.07806 0.000001000.00000 225 D109 -0.06554 0.06554 0.000001000.00000 226 D110 -0.06408 0.06408 0.000001000.00000 227 D111 -0.07543 0.07543 0.000001000.00000 228 D112 -0.07398 0.07398 0.000001000.00000 229 D113 0.04532 -0.04532 0.000001000.00000 230 D114 -0.08663 0.08663 0.000001000.00000 231 D115 0.04362 -0.04362 0.000001000.00000 232 D116 -0.08833 0.08833 0.000001000.00000 233 D117 0.02664 -0.02664 0.000001000.00000 234 D118 0.02736 -0.02736 0.000001000.00000 235 D119 -0.02528 0.02528 0.000001000.00000 236 D120 -0.07527 0.07527 0.000001000.00000 237 D121 -0.06075 0.06075 0.000001000.00000 238 D122 -0.01096 0.01096 0.000001000.00000 239 D123 0.01616 -0.01616 0.000001000.00000 240 D124 -0.01335 0.01335 0.000001000.00000 241 D125 -0.00278 0.00278 0.000001000.00000 242 D126 0.02435 -0.02435 0.000001000.00000 243 D127 -0.00517 0.00517 0.000001000.00000 244 D128 -0.01203 0.01203 0.000001000.00000 245 D129 0.01510 -0.01510 0.000001000.00000 246 D130 -0.01442 0.01442 0.000001000.00000 247 D131 -0.04966 0.04966 0.000001000.00000 248 D132 -0.04905 0.04905 0.000001000.00000 249 D133 0.01802 -0.01802 0.000001000.00000 250 D134 0.01560 -0.01560 0.000001000.00000 251 D135 0.00259 -0.00259 0.000001000.00000 252 D136 -0.01571 0.01571 0.000001000.00000 253 D137 -0.00219 0.00219 0.000001000.00000 254 D138 -0.06277 0.06277 0.000001000.00000 255 D139 -0.01835 0.01835 0.000001000.00000 256 D140 -0.00483 0.00483 0.000001000.00000 257 D141 -0.06541 0.06541 0.000001000.00000 258 D142 -0.01097 0.01097 0.000001000.00000 259 D143 0.00255 -0.00255 0.000001000.00000 260 D144 -0.05803 0.05803 0.000001000.00000 261 D145 -0.00867 0.00867 0.000001000.00000 262 D146 -0.01062 0.01062 0.000001000.00000 263 D147 0.00518 -0.00518 0.000001000.00000 264 D148 -0.06190 0.06190 0.000001000.00000 265 D149 0.08246 -0.08246 0.000001000.00000 266 D150 0.06871 -0.06871 0.000001000.00000 267 D151 -0.07355 0.07355 0.000001000.00000 268 D152 0.01665 -0.01665 0.000001000.00000 269 D153 0.01495 -0.01495 0.000001000.00000 RFO step: Lambda0=1.047500643D-02 Lambda=-2.64086395D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.01168865 RMS(Int)= 0.00043679 Iteration 2 RMS(Cart)= 0.00023793 RMS(Int)= 0.00035617 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00035617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66656 -0.05924 0.00000 -0.01066 -0.01065 2.65592 R2 2.93059 -0.03239 0.00000 -0.01526 -0.01537 2.91522 R3 2.08267 -0.00236 0.00000 0.00082 0.00082 2.08350 R4 2.67606 0.00501 0.00000 0.00047 0.00034 2.67640 R5 2.07808 -0.00065 0.00000 -0.00007 -0.00007 2.07800 R6 2.67586 -0.06523 0.00000 -0.01005 -0.01019 2.66567 R7 2.07826 -0.00110 0.00000 -0.00002 -0.00002 2.07824 R8 2.94059 -0.04123 0.00000 -0.01502 -0.01523 2.92537 R9 2.08140 -0.00596 0.00000 0.00068 0.00068 2.08209 R10 2.93701 -0.01341 0.00000 -0.00480 -0.00478 2.93223 R11 2.12701 -0.00189 0.00000 -0.00027 -0.00027 2.12674 R12 2.12868 0.00245 0.00000 0.00105 0.00092 2.12960 R13 2.11553 -0.01262 0.00000 -0.00126 -0.00126 2.11428 R14 2.12643 -0.00409 0.00000 -0.00061 0.00026 2.12669 R15 5.29698 -0.00165 0.00000 -0.03506 -0.03519 5.26178 R16 5.80155 0.00020 0.00000 -0.04598 -0.04625 5.75530 R17 5.72051 0.00276 0.00000 -0.00502 -0.00515 5.71536 R18 6.68842 -0.01993 0.00000 0.01654 0.01699 6.70541 R19 6.45054 -0.01016 0.00000 0.02828 0.02854 6.47908 R20 5.34612 0.00004 0.00000 0.00565 0.00612 5.35224 R21 4.88052 -0.00354 0.00000 0.02239 0.02313 4.90366 R22 5.79780 -0.00503 0.00000 0.01432 0.01495 5.81275 R23 7.98967 -0.00037 0.00000 0.03968 0.03981 8.02948 R24 5.40285 -0.00096 0.00000 0.03611 0.03623 5.43907 R25 2.81132 0.00163 0.00000 0.00148 0.00119 2.81251 R26 2.68517 -0.05004 0.00000 -0.00755 -0.00793 2.67724 R27 2.06368 -0.00448 0.00000 0.00084 0.00084 2.06453 R28 2.67351 -0.00577 0.00000 0.00307 0.00281 2.67633 R29 2.28755 0.01518 0.00000 -0.00292 -0.00296 2.28459 R30 2.66925 -0.00536 0.00000 0.00176 0.00075 2.67000 R31 2.80400 0.00583 0.00000 -0.00044 -0.00069 2.80330 R32 2.29863 0.00912 0.00000 -0.00024 -0.00125 2.29737 R33 2.06383 -0.00430 0.00000 0.00087 0.00087 2.06470 R34 4.89364 0.01219 0.00000 -0.06965 -0.07035 4.82329 R35 4.75878 0.01362 0.00000 -0.06267 -0.06299 4.69579 A1 2.00277 0.00753 0.00000 0.00901 0.00915 2.01192 A2 2.10557 -0.00250 0.00000 -0.00271 -0.00288 2.10269 A3 1.92819 0.00513 0.00000 0.00691 0.00674 1.93492 A4 2.08463 -0.00108 0.00000 -0.00396 -0.00396 2.08067 A5 2.13839 -0.00303 0.00000 0.00091 0.00091 2.13931 A6 2.06012 0.00410 0.00000 0.00302 0.00301 2.06313 A7 2.09210 0.00119 0.00000 -0.00157 -0.00172 2.09038 A8 2.05678 0.00316 0.00000 0.00174 0.00181 2.05859 A9 2.13425 -0.00438 0.00000 -0.00023 -0.00016 2.13408 A10 1.99986 0.00977 0.00000 0.01070 0.01074 2.01060 A11 2.10618 -0.00244 0.00000 -0.00309 -0.00311 2.10307 A12 2.04142 -0.00290 0.00000 -0.00338 -0.00341 2.03801 A13 2.04232 -0.00462 0.00000 -0.00799 -0.00778 2.03454 A14 2.03600 -0.00939 0.00000 -0.01851 -0.01862 2.01739 A15 1.78984 0.00784 0.00000 0.01584 0.01595 1.80579 A16 1.71118 0.00983 0.00000 0.01817 0.01817 1.72935 A17 2.02997 -0.00304 0.00000 -0.00921 -0.00944 2.02053 A18 1.85800 -0.00180 0.00000 -0.00058 -0.00045 1.85754 A19 1.93613 -0.00007 0.00000 0.00531 0.00498 1.94110 A20 2.10154 -0.00577 0.00000 -0.02031 -0.02078 2.08076 A21 1.64083 0.01073 0.00000 0.03034 0.03048 1.67131 A22 2.07497 -0.00248 0.00000 -0.01197 -0.01233 2.06264 A23 1.75763 0.00654 0.00000 0.01761 0.01753 1.77516 A24 1.85328 -0.00255 0.00000 -0.00042 -0.00032 1.85296 A25 1.90059 -0.00244 0.00000 -0.00724 -0.00749 1.89311 A26 1.90942 -0.00005 0.00000 -0.00046 -0.00061 1.90880 A27 2.22913 -0.00030 0.00000 -0.01113 -0.01144 2.21769 A28 0.75510 0.00014 0.00000 0.00437 0.00436 0.75946 A29 1.61765 -0.00610 0.00000 -0.04942 -0.04958 1.56807 A30 1.90929 -0.00529 0.00000 -0.04365 -0.04395 1.86535 A31 2.31889 -0.00520 0.00000 -0.04814 -0.04859 2.27030 A32 2.21165 -0.00580 0.00000 -0.05111 -0.05142 2.16022 A33 1.70965 -0.00744 0.00000 -0.05013 -0.05031 1.65935 A34 1.89569 -0.00457 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D82 1.21943 0.00316 0.00000 -0.00772 -0.00774 1.21168 D83 1.79521 -0.00709 0.00000 -0.00988 -0.00990 1.78531 D84 0.16425 -0.00146 0.00000 -0.00516 -0.00520 0.15905 D85 3.00927 0.00037 0.00000 -0.01362 -0.01349 2.99579 D86 -1.05600 0.00037 0.00000 -0.02047 -0.02047 -1.07647 D87 -2.98101 -0.00120 0.00000 -0.01208 -0.01227 -2.99328 D88 2.71441 -0.00156 0.00000 -0.01012 -0.01033 2.70408 D89 -2.92675 0.00065 0.00000 -0.01328 -0.01346 -2.94021 D90 1.59133 0.00136 0.00000 -0.01147 -0.01113 1.58020 D91 0.75736 0.00178 0.00000 0.03102 0.03065 0.78801 D92 1.93629 0.00041 0.00000 -0.01212 -0.01210 1.92419 D93 -2.91427 -0.00205 0.00000 -0.00599 -0.00607 -2.92034 D94 2.89307 -0.00237 0.00000 -0.00951 -0.00949 2.88357 D95 2.27131 -0.00544 0.00000 -0.01066 -0.01062 2.26070 D96 -3.13614 -0.00063 0.00000 -0.01230 -0.01218 3.13486 D97 -1.56733 -0.00120 0.00000 -0.00075 -0.00078 -1.56811 D98 -0.03010 -0.00023 0.00000 -0.01055 -0.01055 -0.04066 D99 3.11158 0.00121 0.00000 -0.01209 -0.01222 3.09935 D100 1.65792 -0.00073 0.00000 0.03081 0.03110 1.68902 D101 -3.08804 0.00024 0.00000 0.02101 0.02133 -3.06671 D102 0.05364 0.00168 0.00000 0.01948 0.01965 0.07329 D103 0.00034 -0.00008 0.00000 0.00030 0.00032 0.00066 D104 -3.05153 -0.00002 0.00000 0.03239 0.03237 -3.01916 D105 3.05550 -0.00051 0.00000 -0.03061 -0.03034 3.02516 D106 0.00363 -0.00045 0.00000 0.00149 0.00172 0.00535 D107 0.04853 0.00017 0.00000 0.01684 0.01684 0.06537 D108 -3.09314 -0.00101 0.00000 0.01810 0.01822 -3.07492 D109 1.14181 -0.00234 0.00000 -0.01284 -0.01282 1.12899 D110 -1.99886 -0.00173 0.00000 -0.01367 -0.01380 -2.01266 D111 -0.04829 -0.00014 0.00000 -0.01664 -0.01663 -0.06493 D112 3.09422 0.00047 0.00000 -0.01748 -0.01761 3.07660 D113 0.02957 0.00032 0.00000 0.01008 0.01007 0.03964 D114 3.08935 0.00013 0.00000 -0.01918 -0.01915 3.07019 D115 -3.11312 -0.00042 0.00000 0.01108 0.01125 -3.10187 D116 -0.05335 -0.00061 0.00000 -0.01817 -0.01798 -0.07132 D117 -1.13605 -0.00587 0.00000 -0.01008 -0.01007 -1.14611 D118 1.99535 -0.00739 0.00000 -0.01359 -0.01361 1.98174 D119 1.00282 0.00740 0.00000 0.00024 0.00040 1.00322 D120 -2.74075 -0.00630 0.00000 -0.04534 -0.04515 -2.78590 D121 -0.79615 -0.00406 0.00000 -0.03209 -0.03234 -0.82849 D122 1.08204 0.00101 0.00000 0.00472 0.00476 1.08680 D123 2.97343 0.00684 0.00000 0.01245 0.01239 2.98581 D124 -1.15274 0.00482 0.00000 0.00399 0.00415 -1.14859 D125 -0.94634 -0.00428 0.00000 -0.00173 -0.00187 -0.94821 D126 0.94504 0.00155 0.00000 0.00600 0.00575 0.95080 D127 3.10207 -0.00046 0.00000 -0.00246 -0.00249 3.09958 D128 -3.05589 -0.00515 0.00000 -0.00304 -0.00306 -3.05896 D129 -1.16450 0.00067 0.00000 0.00469 0.00456 -1.15995 D130 0.99252 -0.00134 0.00000 -0.00377 -0.00368 0.98884 D131 1.34064 0.00481 0.00000 -0.00559 -0.00574 1.33490 D132 -1.78886 0.00708 0.00000 0.00058 0.00046 -1.78840 D133 -1.20284 -0.00055 0.00000 0.00001 0.00024 -1.20261 D134 3.06320 -0.00284 0.00000 -0.00374 -0.00370 3.05951 D135 1.04075 -0.00126 0.00000 -0.00451 -0.00442 1.03634 D136 -2.86132 -0.00768 0.00000 -0.01059 -0.01063 -2.87195 D137 -0.96388 -0.00354 0.00000 -0.00561 -0.00569 -0.96957 D138 1.24336 -0.00573 0.00000 -0.02003 -0.01987 1.22349 D139 -0.82983 0.00086 0.00000 -0.00209 -0.00210 -0.83194 D140 1.06761 0.00501 0.00000 0.00289 0.00284 1.07045 D141 -3.00834 0.00281 0.00000 -0.01153 -0.01135 -3.01968 D142 1.29911 -0.00331 0.00000 -0.00624 -0.00627 1.29284 D143 -3.08663 0.00083 0.00000 -0.00126 -0.00133 -3.08797 D144 -0.87939 -0.00136 0.00000 -0.01568 -0.01552 -0.89491 D145 1.80881 -0.00262 0.00000 -0.00253 -0.00241 1.80639 D146 -1.33270 -0.00119 0.00000 -0.00406 -0.00409 -1.33679 D147 -0.06578 0.00201 0.00000 0.00165 0.00161 -0.06416 D148 -1.75791 0.00104 0.00000 -0.01230 -0.01231 -1.77022 D149 1.47341 0.00109 0.00000 0.01979 0.01974 1.49315 D150 1.69247 0.00089 0.00000 0.01426 0.01424 1.70671 D151 -1.53556 0.00046 0.00000 -0.01665 -0.01641 -1.55197 D152 -1.89104 0.00010 0.00000 0.00550 0.00543 -1.88561 D153 1.24945 -0.00064 0.00000 0.00651 0.00661 1.25606 Item Value Threshold Converged? Maximum Force 0.065227 0.000450 NO RMS Force 0.008379 0.000300 NO Maximum Displacement 0.070927 0.001800 NO RMS Displacement 0.011774 0.001200 NO Predicted change in Energy=-9.337041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.102117 4.627854 0.041673 2 6 0 6.326438 3.937929 0.023460 3 6 0 6.321989 2.524098 -0.059820 4 6 0 5.099069 1.823138 -0.005517 5 6 0 4.002786 2.477224 0.870129 6 6 0 4.020593 4.026038 0.962513 7 1 0 5.081611 5.729543 0.079802 8 1 0 7.297084 4.453478 0.058790 9 1 0 7.287432 2.011979 -0.182802 10 1 0 5.080317 0.724419 -0.085583 11 1 0 4.047644 2.233213 1.967862 12 1 0 3.048880 2.020604 0.480833 13 1 0 3.826460 4.498229 1.958063 14 1 0 3.147977 4.303903 0.308414 15 6 0 4.559451 2.430260 -2.353912 16 6 0 3.113491 2.081551 -2.302165 17 8 0 2.353287 3.272679 -2.206911 18 6 0 3.249392 4.362345 -2.283847 19 6 0 4.638354 3.844753 -2.342924 20 8 0 2.514651 1.031624 -2.326968 21 8 0 2.790647 5.488167 -2.290443 22 1 0 5.504841 4.497636 -2.472167 23 1 0 5.383891 1.727323 -2.494393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405450 0.000000 3 C 2.433964 1.416289 0.000000 4 C 2.805115 2.445326 1.410613 0.000000 5 C 2.553445 2.872259 2.499141 1.548037 0.000000 6 C 1.542667 2.491286 2.932135 2.636847 1.551669 7 H 1.102539 2.182350 3.439900 3.907375 3.516541 8 H 2.201949 1.099632 2.165037 3.428424 3.926353 9 H 3.415962 2.162253 1.099759 2.203639 3.480520 10 H 3.905570 3.448385 2.186609 1.101792 2.268652 11 H 3.249065 3.446688 3.060842 2.273297 1.125420 12 H 3.347596 3.824620 3.355452 2.116318 1.126938 13 H 2.305787 3.210377 3.767852 3.554053 2.301989 14 H 1.998689 3.212126 3.657548 3.171673 2.093557 15 C 3.295866 3.323734 2.894513 2.484903 3.272083 16 C 3.991475 4.379236 3.939343 3.046948 3.318261 17 O 3.801145 4.604677 4.573945 3.806130 3.580750 18 C 2.985152 3.869368 4.215010 3.880679 3.750847 19 C 2.552377 2.908278 3.129109 3.124525 3.549337 20 O 5.023774 5.338618 4.675816 3.562982 3.811264 21 O 3.394378 4.501023 5.121696 4.897156 4.530373 22 H 2.549223 2.686344 3.222111 3.660868 4.184397 23 H 3.863174 3.480626 2.728008 2.506953 3.713464 6 7 8 9 10 6 C 0.000000 7 H 2.192457 0.000000 8 H 3.425611 2.556776 0.000000 9 H 4.005049 4.330692 2.453441 0.000000 10 H 3.622459 5.007856 4.340597 2.557073 0.000000 11 H 2.055646 4.105871 4.374127 3.894936 2.749456 12 H 2.279914 4.248417 4.913678 4.290200 2.475411 13 H 1.118826 2.572820 3.956573 4.768970 4.471050 14 H 1.125395 2.413224 4.159299 4.757027 4.086794 15 C 3.719617 4.132902 4.172430 3.511490 2.885570 16 C 3.906660 4.780702 5.357480 4.681701 3.259363 17 O 3.659605 4.325389 5.564963 5.480162 4.293059 18 C 3.353611 3.288327 4.677613 5.122927 4.628084 19 C 3.367552 3.101372 3.634228 3.878505 3.876520 20 O 4.696281 5.869605 6.346068 5.323343 3.420646 21 O 3.772574 3.305274 5.186275 6.061940 5.726893 22 H 3.771263 2.865181 3.101584 3.820642 4.484771 23 H 4.369540 4.768188 4.196543 3.007981 2.626850 11 12 13 14 15 11 H 0.000000 12 H 1.803881 0.000000 13 H 2.275811 2.987552 0.000000 14 H 2.801950 2.291943 1.794281 0.000000 15 C 4.356433 3.238120 4.838068 3.548349 0.000000 16 C 4.373645 2.784415 4.949566 3.428581 1.488314 17 O 4.623858 3.045572 4.584673 2.832281 2.366102 18 C 4.821560 3.628693 4.283139 2.594903 2.335405 19 C 4.639921 3.718541 4.425459 3.075977 1.416735 20 O 4.715871 3.024438 5.665658 4.249017 2.477522 21 O 5.505264 4.446420 4.483603 2.878233 3.533199 22 H 5.192773 4.570300 4.737499 3.650202 2.276354 23 H 4.685425 3.793450 5.470638 4.415180 1.092500 16 17 18 19 20 16 C 0.000000 17 O 1.416252 0.000000 18 C 2.284913 1.412903 0.000000 19 C 2.331470 2.359513 1.483445 0.000000 20 O 1.208954 2.250061 3.411070 3.524778 0.000000 21 O 3.421901 2.259790 1.215716 2.473375 4.465230 22 H 3.403664 3.391634 2.267338 1.092593 4.579908 23 H 2.305894 3.413991 3.397611 2.249951 2.957121 21 22 23 21 O 0.000000 22 H 2.895000 0.000000 23 H 4.572796 2.773041 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 1.541009 1.309166 0.071460 2 6 0 2.331414 0.569843 -0.825174 3 6 0 2.182116 -0.837492 -0.879864 4 6 0 1.333870 -1.488118 0.040458 5 6 0 1.247574 -0.827815 1.437946 6 6 0 1.420890 0.713288 1.489318 7 1 0 1.621501 2.407983 0.112863 8 1 0 3.058705 1.042054 -1.501382 9 1 0 2.729068 -1.383827 -1.662062 10 1 0 1.196224 -2.580468 -0.001621 11 1 0 2.054699 -1.121733 2.165086 12 1 0 0.280372 -1.226280 1.857154 13 1 0 2.032991 1.148802 2.318433 14 1 0 0.363804 1.056217 1.666754 15 6 0 -0.694049 -0.755730 -1.194814 16 6 0 -1.676704 -1.045269 -0.115169 17 8 0 -2.060479 0.171405 0.499803 18 6 0 -1.430561 1.224757 -0.200160 19 6 0 -0.545381 0.652327 -1.243897 20 8 0 -2.172200 -2.066963 0.299794 21 8 0 -1.683503 2.368067 0.126687 22 1 0 -0.000245 1.273264 -1.958757 23 1 0 -0.268729 -1.485826 -1.887360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1487195 0.7894140 0.6314802 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.9115295060 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.919718543400E-02 A.U. after 13 cycles Convg = 0.6827D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.77D-01 Max=4.43D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.51D-02 Max=5.26D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.13D-03 Max=1.37D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.86D-03 Max=2.77D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.42D-04 Max=4.16D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.31D-05 Max=8.48D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.39D-05 Max=1.43D-04 LinEq1: Iter= 7 NonCon= 71 RMS=2.36D-06 Max=1.47D-05 LinEq1: Iter= 8 NonCon= 24 RMS=3.79D-07 Max=3.24D-06 LinEq1: Iter= 9 NonCon= 3 RMS=9.13D-08 Max=1.02D-06 LinEq1: Iter= 10 NonCon= 2 RMS=1.80D-08 Max=1.80D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 98.55 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 0.048301766 -0.024305339 0.083358084 2 6 -0.043076143 0.027105787 -0.003128849 3 6 -0.047470311 -0.035203548 0.004036774 4 6 0.039907071 0.045720546 0.060499881 5 6 0.018717887 0.002511999 -0.010913970 6 6 -0.010355779 -0.016656277 -0.091524452 7 1 -0.000903535 -0.001731369 -0.014019793 8 1 -0.001872972 0.003069336 -0.011886727 9 1 -0.003066742 -0.002028795 -0.006968418 10 1 -0.005094157 0.005996370 -0.006370147 11 1 0.009988832 -0.017939041 -0.006071647 12 1 -0.001802546 0.012366411 0.002063263 13 1 0.017610819 -0.007240815 -0.005359976 14 1 -0.018056287 0.005500570 0.006711976 15 6 0.006633038 0.066354264 -0.000575174 16 6 0.015624019 0.019255917 0.003148137 17 8 0.002827668 -0.000389435 -0.003316628 18 6 0.005800746 -0.008044415 0.002582462 19 6 -0.001880767 -0.058970934 -0.003931214 20 8 -0.014622216 -0.016163647 0.000038491 21 8 -0.008959000 0.004352279 0.000272650 22 1 -0.002476123 -0.003705301 0.001000594 23 1 -0.005775270 0.000145437 0.000354684 ------------------------------------------------------------------- Cartesian Forces: Max 0.091524452 RMS 0.025198915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058419048 RMS 0.007611193 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00492 -0.00072 0.00049 0.00114 0.00209 Eigenvalues --- 0.00266 0.00403 0.00456 0.00787 0.00846 Eigenvalues --- 0.00956 0.00987 0.01341 0.01343 0.01453 Eigenvalues --- 0.01498 0.01756 0.01949 0.02007 0.02145 Eigenvalues --- 0.02337 0.02383 0.02483 0.02665 0.02856 Eigenvalues --- 0.02967 0.03036 0.03397 0.03619 0.03842 Eigenvalues --- 0.04186 0.05005 0.06930 0.07494 0.09711 Eigenvalues --- 0.09965 0.10774 0.10951 0.11886 0.15620 Eigenvalues --- 0.16089 0.19744 0.20814 0.22068 0.24481 Eigenvalues --- 0.25211 0.26892 0.27933 0.31955 0.33227 Eigenvalues --- 0.34246 0.35129 0.35292 0.35730 0.35994 Eigenvalues --- 0.36603 0.36982 0.43898 0.47011 0.48498 Eigenvalues --- 0.56323 0.78600 0.877081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R34 R35 R15 D7 D6 1 0.51360 0.39969 0.15104 0.15039 0.14511 D5 D104 D105 R22 D15 1 0.12580 -0.12020 0.11958 0.11796 0.11510 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02486 -0.04016 0.01563 -0.00492 2 R2 0.00449 -0.01227 0.00275 -0.00072 3 R3 0.00301 0.00057 -0.00233 0.00049 4 R4 -0.03332 0.03446 -0.00342 0.00114 5 R5 0.00010 0.00062 -0.00071 0.00209 6 R6 0.03320 -0.03859 -0.00261 0.00266 7 R7 0.00007 0.00108 0.00228 0.00403 8 R8 0.01454 -0.00798 -0.00319 0.00456 9 R9 0.00318 -0.00056 0.00288 0.00787 10 R10 0.00666 -0.00007 -0.00288 0.00846 11 R11 -0.00346 -0.00045 0.00404 0.00956 12 R12 0.00092 0.00333 -0.00268 0.00987 13 R13 -0.00187 -0.00069 -0.00062 0.01341 14 R14 -0.01084 -0.00004 0.00021 0.01343 15 R15 -0.14439 0.15104 -0.00192 0.01453 16 R16 -0.17331 0.11419 -0.00695 0.01498 17 R17 -0.01571 0.09646 0.01127 0.01756 18 R18 -0.11046 0.08325 -0.00299 0.01949 19 R19 -0.01819 0.05044 0.00270 0.02007 20 R20 -0.09031 0.06103 -0.00655 0.02145 21 R21 -0.05845 0.09177 -0.00294 0.02337 22 R22 -0.15636 0.11796 -0.01286 0.02383 23 R23 0.06499 0.00270 0.00914 0.02483 24 R24 0.05649 0.05478 0.03084 0.02665 25 R25 0.00137 0.00778 -0.00840 0.02856 26 R26 0.03933 -0.03761 -0.02016 0.02967 27 R27 0.00577 0.00056 -0.00260 0.03036 28 R28 0.01591 -0.00099 -0.01182 0.03397 29 R29 -0.01926 -0.00224 -0.00053 0.03619 30 R30 0.00809 -0.00088 0.00883 0.03842 31 R31 -0.01286 0.00799 0.02403 0.04186 32 R32 -0.00466 -0.00233 0.00878 0.05005 33 R33 0.00575 0.00082 -0.00880 0.06930 34 R34 -0.42229 0.51360 0.02407 0.07494 35 R35 -0.42026 0.39969 0.00516 0.09711 36 A1 -0.02406 0.04406 0.00252 0.09965 37 A2 -0.01826 0.01441 -0.00067 0.10774 38 A3 -0.00643 -0.00193 0.00557 0.10951 39 A4 -0.01534 0.01668 0.00681 0.11886 40 A5 0.00210 0.00359 0.01087 0.15620 41 A6 0.01326 -0.02014 -0.00165 0.16089 42 A7 -0.00618 0.01837 -0.02625 0.19744 43 A8 0.00864 -0.02185 0.00189 0.20814 44 A9 -0.00246 0.00379 0.00152 0.22068 45 A10 -0.01922 0.03102 -0.01744 0.24481 46 A11 -0.01644 0.01323 0.00958 0.25211 47 A12 -0.00814 -0.00081 -0.00663 0.26892 48 A13 -0.02386 0.01072 -0.01236 0.27933 49 A14 -0.01126 0.00384 -0.02552 0.31955 50 A15 0.01877 -0.00976 0.01635 0.33227 51 A16 0.02255 -0.00015 0.00316 0.34246 52 A17 -0.01177 -0.00722 0.00997 0.35129 53 A18 0.00562 0.00279 -0.00211 0.35292 54 A19 -0.00304 0.02287 0.00971 0.35730 55 A20 -0.01469 -0.00688 0.00287 0.35994 56 A21 0.02391 -0.01430 -0.00467 0.36603 57 A22 -0.01317 -0.00229 -0.00007 0.36982 58 A23 0.02326 -0.02125 0.03042 0.43898 59 A24 0.00236 0.01408 -0.03015 0.47011 60 A25 -0.03229 0.05705 -0.00033 0.48498 61 A26 -0.01809 0.04253 -0.07943 0.56323 62 A27 -0.04300 0.05192 0.02868 0.78600 63 A28 0.01737 -0.01430 0.01223 0.87708 64 A29 -0.10085 0.11164 0.000001000.00000 65 A30 -0.07967 0.09306 0.000001000.00000 66 A31 -0.08125 0.09428 0.000001000.00000 67 A32 -0.08352 0.10107 0.000001000.00000 68 A33 -0.09802 0.11203 0.000001000.00000 69 A34 -0.06177 0.07244 0.000001000.00000 70 A35 -0.07353 0.07423 0.000001000.00000 71 A36 0.01424 -0.01029 0.000001000.00000 72 A37 0.02071 -0.01394 0.000001000.00000 73 A38 -0.00872 0.00003 0.000001000.00000 74 A39 0.01357 -0.01949 0.000001000.00000 75 A40 0.00922 -0.00810 0.000001000.00000 76 A41 0.01160 -0.01157 0.000001000.00000 77 A42 0.00582 -0.01188 0.000001000.00000 78 A43 0.01783 -0.01492 0.000001000.00000 79 A44 -0.01325 0.00481 0.000001000.00000 80 A45 0.01020 -0.00879 0.000001000.00000 81 A46 -0.00659 -0.00131 0.000001000.00000 82 A47 -0.00290 -0.00739 0.000001000.00000 83 A48 0.00301 -0.01377 0.000001000.00000 84 A49 -0.00718 -0.00399 0.000001000.00000 85 A50 0.08746 -0.09484 0.000001000.00000 86 A51 -0.00580 0.00492 0.000001000.00000 87 A52 0.05302 -0.00119 0.000001000.00000 88 A53 -0.06368 0.00984 0.000001000.00000 89 A54 0.00803 -0.01715 0.000001000.00000 90 A55 -0.04211 0.01600 0.000001000.00000 91 A56 -0.00739 -0.00340 0.000001000.00000 92 A57 -0.01085 -0.00034 0.000001000.00000 93 A58 0.01823 0.00376 0.000001000.00000 94 A59 0.02470 -0.02304 0.000001000.00000 95 A60 0.02566 -0.00288 0.000001000.00000 96 A61 0.00821 -0.00233 0.000001000.00000 97 A62 -0.00536 -0.00382 0.000001000.00000 98 A63 0.02885 0.00387 0.000001000.00000 99 A64 -0.02348 -0.00005 0.000001000.00000 100 A65 0.07757 -0.08023 0.000001000.00000 101 A66 0.00447 0.00544 0.000001000.00000 102 A67 -0.01227 0.01714 0.000001000.00000 103 A68 -0.00785 -0.00989 0.000001000.00000 104 A69 -0.00620 -0.00396 0.000001000.00000 105 A70 0.04043 -0.06792 0.000001000.00000 106 A71 0.01687 -0.05992 0.000001000.00000 107 A72 0.01055 0.04795 0.000001000.00000 108 A73 0.04089 -0.04532 0.000001000.00000 109 A74 0.01563 -0.01604 0.000001000.00000 110 A75 0.02446 -0.01858 0.000001000.00000 111 A76 0.05401 -0.02331 0.000001000.00000 112 A77 0.02138 -0.02947 0.000001000.00000 113 A78 0.05838 -0.05345 0.000001000.00000 114 A79 0.00892 -0.00189 0.000001000.00000 115 A80 0.05687 -0.03710 0.000001000.00000 116 A81 0.05608 -0.06114 0.000001000.00000 117 D1 0.06292 -0.11031 0.000001000.00000 118 D2 0.06408 -0.09907 0.000001000.00000 119 D3 -0.00598 -0.03374 0.000001000.00000 120 D4 -0.00483 -0.02250 0.000001000.00000 121 D5 -0.07059 0.12580 0.000001000.00000 122 D6 -0.11892 0.14511 0.000001000.00000 123 D7 -0.10563 0.15039 0.000001000.00000 124 D8 -0.00408 0.05189 0.000001000.00000 125 D9 -0.05242 0.07120 0.000001000.00000 126 D10 -0.03912 0.07648 0.000001000.00000 127 D11 0.01666 -0.01734 0.000001000.00000 128 D12 0.01667 0.00234 0.000001000.00000 129 D13 0.01564 -0.02827 0.000001000.00000 130 D14 0.01564 -0.00858 0.000001000.00000 131 D15 -0.08556 0.11510 0.000001000.00000 132 D16 -0.00003 0.03279 0.000001000.00000 133 D17 -0.08568 0.09479 0.000001000.00000 134 D18 -0.00015 0.01248 0.000001000.00000 135 D19 0.06869 -0.08544 0.000001000.00000 136 D20 0.06536 -0.09655 0.000001000.00000 137 D21 0.05198 -0.09553 0.000001000.00000 138 D22 -0.01605 -0.00225 0.000001000.00000 139 D23 -0.01938 -0.01336 0.000001000.00000 140 D24 -0.03277 -0.01234 0.000001000.00000 141 D25 0.00456 -0.03248 0.000001000.00000 142 D26 0.05301 -0.04955 0.000001000.00000 143 D27 0.04037 -0.05107 0.000001000.00000 144 D28 -0.00612 -0.02203 0.000001000.00000 145 D29 0.04233 -0.03909 0.000001000.00000 146 D30 0.02969 -0.04061 0.000001000.00000 147 D31 0.00938 -0.02159 0.000001000.00000 148 D32 0.05784 -0.03866 0.000001000.00000 149 D33 0.04519 -0.04018 0.000001000.00000 150 D34 0.04792 -0.02142 0.000001000.00000 151 D35 0.03358 -0.01931 0.000001000.00000 152 D36 0.05342 -0.02001 0.000001000.00000 153 D37 0.02371 -0.02032 0.000001000.00000 154 D38 0.00937 -0.01820 0.000001000.00000 155 D39 0.02921 -0.01891 0.000001000.00000 156 D40 0.04878 -0.02224 0.000001000.00000 157 D41 0.03444 -0.02013 0.000001000.00000 158 D42 0.05428 -0.02083 0.000001000.00000 159 D43 -0.00390 0.03610 0.000001000.00000 160 D44 -0.02087 0.05390 0.000001000.00000 161 D45 -0.03124 0.07206 0.000001000.00000 162 D46 -0.00302 0.03072 0.000001000.00000 163 D47 -0.01501 0.04583 0.000001000.00000 164 D48 -0.04139 0.06456 0.000001000.00000 165 D49 0.04797 -0.01955 0.000001000.00000 166 D50 -0.01176 0.02035 0.000001000.00000 167 D51 -0.02873 0.03815 0.000001000.00000 168 D52 -0.03911 0.05632 0.000001000.00000 169 D53 -0.01088 0.01497 0.000001000.00000 170 D54 -0.02288 0.03008 0.000001000.00000 171 D55 -0.04926 0.04881 0.000001000.00000 172 D56 0.04011 -0.03530 0.000001000.00000 173 D57 -0.00933 0.02709 0.000001000.00000 174 D58 -0.02630 0.04488 0.000001000.00000 175 D59 -0.03668 0.06305 0.000001000.00000 176 D60 -0.00845 0.02170 0.000001000.00000 177 D61 -0.02044 0.03682 0.000001000.00000 178 D62 -0.04682 0.05555 0.000001000.00000 179 D63 0.04254 -0.02857 0.000001000.00000 180 D64 -0.02899 0.01770 0.000001000.00000 181 D65 -0.03035 0.01239 0.000001000.00000 182 D66 -0.03830 0.04122 0.000001000.00000 183 D67 -0.03024 0.03965 0.000001000.00000 184 D68 0.01159 0.00424 0.000001000.00000 185 D69 0.01966 0.00268 0.000001000.00000 186 D70 -0.02583 0.00609 0.000001000.00000 187 D71 0.01197 0.00317 0.000001000.00000 188 D72 -0.10855 0.01560 0.000001000.00000 189 D73 -0.12747 0.04074 0.000001000.00000 190 D74 -0.12743 0.04056 0.000001000.00000 191 D75 -0.16063 0.05789 0.000001000.00000 192 D76 -0.13317 0.03658 0.000001000.00000 193 D77 0.04423 -0.05298 0.000001000.00000 194 D78 0.00254 0.00020 0.000001000.00000 195 D79 -0.00977 0.00721 0.000001000.00000 196 D80 -0.00884 -0.00373 0.000001000.00000 197 D81 0.02964 -0.04305 0.000001000.00000 198 D82 -0.01801 0.01649 0.000001000.00000 199 D83 -0.00915 0.00866 0.000001000.00000 200 D84 0.01665 0.00312 0.000001000.00000 201 D85 -0.02288 0.00320 0.000001000.00000 202 D86 -0.06263 0.05122 0.000001000.00000 203 D87 -0.05075 0.03508 0.000001000.00000 204 D88 -0.04171 0.03087 0.000001000.00000 205 D89 -0.05674 0.04092 0.000001000.00000 206 D90 -0.04557 0.02747 0.000001000.00000 207 D91 0.06578 -0.06763 0.000001000.00000 208 D92 -0.03834 0.03141 0.000001000.00000 209 D93 0.02491 0.00145 0.000001000.00000 210 D94 0.00441 0.00901 0.000001000.00000 211 D95 -0.01499 0.01936 0.000001000.00000 212 D96 -0.00693 0.00319 0.000001000.00000 213 D97 -0.01118 0.01143 0.000001000.00000 214 D98 -0.04851 0.00844 0.000001000.00000 215 D99 -0.05156 0.02327 0.000001000.00000 216 D100 0.14012 -0.10969 0.000001000.00000 217 D101 0.10278 -0.11268 0.000001000.00000 218 D102 0.09973 -0.09784 0.000001000.00000 219 D103 0.00136 -0.00221 0.000001000.00000 220 D104 0.14842 -0.12020 0.000001000.00000 221 D105 -0.14183 0.11958 0.000001000.00000 222 D106 0.00523 0.00159 0.000001000.00000 223 D107 0.07795 -0.01160 0.000001000.00000 224 D108 0.08049 -0.02383 0.000001000.00000 225 D109 -0.06640 0.02897 0.000001000.00000 226 D110 -0.06516 0.03593 0.000001000.00000 227 D111 -0.07710 0.01022 0.000001000.00000 228 D112 -0.07587 0.01718 0.000001000.00000 229 D113 0.04649 -0.00473 0.000001000.00000 230 D114 -0.08808 0.10506 0.000001000.00000 231 D115 0.04501 -0.01305 0.000001000.00000 232 D116 -0.08956 0.09674 0.000001000.00000 233 D117 0.02783 -0.01663 0.000001000.00000 234 D118 0.02898 -0.00539 0.000001000.00000 235 D119 -0.02380 0.03202 0.000001000.00000 236 D120 -0.07214 0.05134 0.000001000.00000 237 D121 -0.05884 0.05661 0.000001000.00000 238 D122 -0.01188 0.01789 0.000001000.00000 239 D123 0.01523 0.00968 0.000001000.00000 240 D124 -0.01339 0.01568 0.000001000.00000 241 D125 -0.00364 0.00519 0.000001000.00000 242 D126 0.02346 -0.00302 0.000001000.00000 243 D127 -0.00515 0.00298 0.000001000.00000 244 D128 -0.01239 0.01565 0.000001000.00000 245 D129 0.01471 0.00745 0.000001000.00000 246 D130 -0.01390 0.01344 0.000001000.00000 247 D131 -0.05098 0.08007 0.000001000.00000 248 D132 -0.05110 0.05976 0.000001000.00000 249 D133 0.01994 -0.03572 0.000001000.00000 250 D134 0.01661 -0.04683 0.000001000.00000 251 D135 0.00322 -0.04581 0.000001000.00000 252 D136 -0.01563 0.01811 0.000001000.00000 253 D137 -0.00183 0.01047 0.000001000.00000 254 D138 -0.06120 0.01577 0.000001000.00000 255 D139 -0.01924 0.03260 0.000001000.00000 256 D140 -0.00544 0.02497 0.000001000.00000 257 D141 -0.06481 0.03027 0.000001000.00000 258 D142 -0.01134 0.01725 0.000001000.00000 259 D143 0.00246 0.00962 0.000001000.00000 260 D144 -0.05691 0.01492 0.000001000.00000 261 D145 -0.00823 -0.03000 0.000001000.00000 262 D146 -0.01128 -0.01517 0.000001000.00000 263 D147 0.00534 -0.00796 0.000001000.00000 264 D148 -0.06310 0.03204 0.000001000.00000 265 D149 0.08397 -0.08595 0.000001000.00000 266 D150 0.06980 -0.04221 0.000001000.00000 267 D151 -0.07339 0.07958 0.000001000.00000 268 D152 0.01705 0.00913 0.000001000.00000 269 D153 0.01557 0.00081 0.000001000.00000 RFO step: Lambda0=1.336145742D-02 Lambda=-6.06732607D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.01291818 RMS(Int)= 0.00042589 Iteration 2 RMS(Cart)= 0.00023649 RMS(Int)= 0.00035344 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00035344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65592 -0.05229 0.00000 -0.01468 -0.01469 2.64122 R2 2.91522 -0.02885 0.00000 -0.01887 -0.01892 2.89630 R3 2.08350 -0.00220 0.00000 0.00011 0.00011 2.08361 R4 2.67640 0.00504 0.00000 0.00354 0.00338 2.67978 R5 2.07800 -0.00060 0.00000 -0.00030 -0.00030 2.07770 R6 2.66567 -0.05842 0.00000 -0.01796 -0.01811 2.64756 R7 2.07824 -0.00097 0.00000 -0.00034 -0.00034 2.07790 R8 2.92537 -0.03706 0.00000 -0.02514 -0.02530 2.90007 R9 2.08209 -0.00543 0.00000 -0.00020 -0.00020 2.08188 R10 2.93223 -0.01228 0.00000 -0.00846 -0.00841 2.92382 R11 2.12674 -0.00163 0.00000 0.00069 0.00069 2.12742 R12 2.12960 0.00228 0.00000 0.00053 0.00040 2.13000 R13 2.11428 -0.01088 0.00000 -0.00266 -0.00266 2.11162 R14 2.12669 -0.00306 0.00000 0.00201 0.00292 2.12961 R15 5.26178 -0.00169 0.00000 -0.03573 -0.03585 5.22593 R16 5.75530 0.00003 0.00000 -0.02937 -0.02966 5.72564 R17 5.71536 0.00279 0.00000 -0.02101 -0.02110 5.69426 R18 6.70541 -0.01788 0.00000 0.02004 0.02045 6.72585 R19 6.47908 -0.01002 0.00000 0.02320 0.02356 6.50264 R20 5.35224 0.00010 0.00000 0.02108 0.02162 5.37386 R21 4.90366 -0.00323 0.00000 0.01862 0.01932 4.92297 R22 5.81275 -0.00402 0.00000 0.02341 0.02392 5.83667 R23 8.02948 0.00053 0.00000 0.02784 0.02799 8.05747 R24 5.43907 -0.00084 0.00000 0.01370 0.01384 5.45291 R25 2.81251 0.00042 0.00000 0.00003 -0.00030 2.81220 R26 2.67724 -0.04560 0.00000 -0.01734 -0.01777 2.65947 R27 2.06453 -0.00450 0.00000 -0.00121 -0.00121 2.06332 R28 2.67633 -0.00580 0.00000 -0.00166 -0.00184 2.67449 R29 2.28459 0.01689 0.00000 0.00399 0.00387 2.28846 R30 2.67000 -0.00546 0.00000 -0.00067 -0.00174 2.66826 R31 2.80330 0.00538 0.00000 0.00264 0.00232 2.80562 R32 2.29737 0.00967 0.00000 0.00157 0.00065 2.29803 R33 2.06470 -0.00430 0.00000 -0.00126 -0.00126 2.06344 R34 4.82329 0.01117 0.00000 -0.08682 -0.08758 4.73571 R35 4.69579 0.01306 0.00000 -0.05104 -0.05138 4.64441 A1 2.01192 0.00697 0.00000 0.00738 0.00753 2.01945 A2 2.10269 -0.00225 0.00000 -0.00376 -0.00403 2.09866 A3 1.93492 0.00463 0.00000 0.01113 0.01098 1.94590 A4 2.08067 -0.00112 0.00000 -0.00574 -0.00572 2.07495 A5 2.13931 -0.00271 0.00000 -0.00032 -0.00034 2.13897 A6 2.06313 0.00381 0.00000 0.00598 0.00596 2.06909 A7 2.09038 0.00082 0.00000 -0.00575 -0.00587 2.08450 A8 2.05859 0.00311 0.00000 0.00616 0.00619 2.06477 A9 2.13408 -0.00396 0.00000 -0.00059 -0.00056 2.13352 A10 2.01060 0.00908 0.00000 0.01223 0.01227 2.02287 A11 2.10307 -0.00236 0.00000 -0.00392 -0.00398 2.09909 A12 2.03801 -0.00252 0.00000 -0.00232 -0.00237 2.03564 A13 2.03454 -0.00380 0.00000 -0.00610 -0.00589 2.02865 A14 2.01739 -0.00868 0.00000 -0.02063 -0.02076 1.99663 A15 1.80579 0.00715 0.00000 0.01645 0.01662 1.82241 A16 1.72935 0.00879 0.00000 0.01681 0.01682 1.74617 A17 2.02053 -0.00287 0.00000 -0.00600 -0.00631 2.01422 A18 1.85754 -0.00160 0.00000 -0.00303 -0.00293 1.85462 A19 1.94110 -0.00023 0.00000 0.00058 0.00023 1.94133 A20 2.08076 -0.00560 0.00000 -0.01793 -0.01837 2.06239 A21 1.67131 0.00989 0.00000 0.03069 0.03096 1.70228 A22 2.06264 -0.00248 0.00000 -0.00951 -0.00977 2.05287 A23 1.77516 0.00587 0.00000 0.01813 0.01798 1.79314 A24 1.85296 -0.00214 0.00000 -0.00484 -0.00475 1.84820 A25 1.89311 -0.00247 0.00000 -0.01281 -0.01301 1.88009 A26 1.90880 0.00001 0.00000 -0.00492 -0.00509 1.90371 A27 2.21769 -0.00004 0.00000 -0.01319 -0.01343 2.20427 A28 0.75946 0.00031 0.00000 0.00306 0.00306 0.76252 A29 1.56807 -0.00566 0.00000 -0.05282 -0.05288 1.51519 A30 1.86535 -0.00501 0.00000 -0.04792 -0.04813 1.81721 A31 2.27030 -0.00488 0.00000 -0.05258 -0.05293 2.21737 A32 2.16022 -0.00548 0.00000 -0.05569 -0.05590 2.10432 A33 1.65935 -0.00692 0.00000 -0.05429 -0.05435 1.60500 A34 1.86076 -0.00423 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1.84115 0.00813 0.00000 0.04948 0.04984 1.89098 D28 2.25487 -0.01186 0.00000 -0.00949 -0.00968 2.24519 D29 -0.24665 0.00183 0.00000 0.03461 0.03464 -0.21200 D30 -2.26596 0.00162 0.00000 0.03265 0.03292 -2.23304 D31 -2.05120 -0.00961 0.00000 -0.00535 -0.00558 -2.05678 D32 1.73048 0.00408 0.00000 0.03875 0.03874 1.76921 D33 -0.28884 0.00386 0.00000 0.03679 0.03701 -0.25182 D34 -0.79450 -0.00087 0.00000 0.00473 0.00461 -0.78988 D35 -1.30506 0.00058 0.00000 0.00404 0.00401 -1.30105 D36 -0.50664 0.00099 0.00000 0.00768 0.00752 -0.49913 D37 1.45309 -0.00204 0.00000 0.00592 0.00597 1.45906 D38 0.94253 -0.00059 0.00000 0.00523 0.00536 0.94789 D39 1.74095 -0.00018 0.00000 0.00887 0.00887 1.74982 D40 -2.92815 0.00623 0.00000 0.02152 0.02148 -2.90667 D41 2.84447 0.00769 0.00000 0.02083 0.02087 2.86535 D42 -2.64030 0.00810 0.00000 0.02447 0.02438 -2.61592 D43 1.02029 -0.00127 0.00000 -0.00398 -0.00338 1.01691 D44 1.33361 -0.00063 0.00000 -0.01308 -0.01208 1.32153 D45 1.22789 0.00019 0.00000 -0.02294 -0.02139 1.20650 D46 0.58776 0.00433 0.00000 0.00794 0.00775 0.59551 D47 0.62305 0.00515 0.00000 0.00099 0.00109 0.62415 D48 1.57711 0.00116 0.00000 -0.01676 -0.01570 1.56141 D49 0.08951 0.00534 0.00000 0.04118 0.03960 0.12911 D50 -0.95371 -0.00484 0.00000 -0.01641 -0.01648 -0.97019 D51 -0.64039 -0.00420 0.00000 -0.02551 -0.02517 -0.66556 D52 -0.74612 -0.00338 0.00000 -0.03537 -0.03448 -0.78060 D53 -1.38625 0.00076 0.00000 -0.00448 -0.00534 -1.39159 D54 -1.35095 0.00157 0.00000 -0.01143 -0.01200 -1.36295 D55 -0.39690 -0.00241 0.00000 -0.02919 -0.02880 -0.42569 D56 -1.88449 0.00176 0.00000 0.02875 0.02651 -1.85799 D57 -3.12159 -0.00396 0.00000 -0.01237 -0.01208 -3.13366 D58 -2.80827 -0.00332 0.00000 -0.02146 -0.02077 -2.82904 D59 -2.91399 -0.00249 0.00000 -0.03133 -0.03008 -2.94408 D60 2.72906 0.00164 0.00000 -0.00044 -0.00094 2.72812 D61 2.76436 0.00246 0.00000 -0.00739 -0.00760 2.75676 D62 -2.56477 -0.00153 0.00000 -0.02515 -0.02440 -2.58917 D63 2.23082 0.00265 0.00000 0.03279 0.03091 2.26172 D64 -1.07951 -0.00116 0.00000 -0.01702 -0.01694 -1.09646 D65 0.21397 -0.00445 0.00000 -0.01478 -0.01469 0.19929 D66 -0.82101 -0.00191 0.00000 -0.02492 -0.02502 -0.84602 D67 -0.19068 0.00015 0.00000 -0.01642 -0.01644 -0.20712 D68 -2.98334 -0.00175 0.00000 -0.00961 -0.00959 -2.99293 D69 -2.35302 0.00031 0.00000 -0.00111 -0.00101 -2.35403 D70 -1.23256 -0.00189 0.00000 -0.01801 -0.01790 -1.25046 D71 0.14505 -0.00153 0.00000 -0.00753 -0.00756 0.13749 D72 0.16582 -0.00005 0.00000 0.00688 0.00678 0.17259 D73 -2.73629 0.00232 0.00000 -0.00343 -0.00363 -2.73992 D74 2.74915 0.00353 0.00000 -0.00343 -0.00334 2.74582 D75 -1.92226 0.00137 0.00000 -0.00614 -0.00624 -1.92850 D76 2.65375 0.00183 0.00000 -0.00199 -0.00173 2.65202 D77 0.98570 0.00196 0.00000 0.02452 0.02421 1.00992 D78 3.11781 0.00008 0.00000 -0.00566 -0.00552 3.11229 D79 2.35227 -0.00527 0.00000 -0.00671 -0.00660 2.34566 D80 -2.96275 0.00141 0.00000 -0.00368 -0.00340 -2.96615 D81 0.89649 0.00104 0.00000 0.02185 0.02077 0.91726 D82 1.21168 0.00286 0.00000 -0.00638 -0.00639 1.20529 D83 1.78531 -0.00650 0.00000 -0.01049 -0.01050 1.77481 D84 0.15905 -0.00178 0.00000 -0.00934 -0.00934 0.14971 D85 2.99579 0.00079 0.00000 -0.00713 -0.00697 2.98881 D86 -1.07647 0.00049 0.00000 -0.01763 -0.01761 -1.09407 D87 -2.99328 -0.00116 0.00000 -0.00862 -0.00881 -3.00209 D88 2.70408 -0.00147 0.00000 -0.00785 -0.00811 2.69597 D89 -2.94021 0.00050 0.00000 -0.00954 -0.00972 -2.94992 D90 1.58020 0.00153 0.00000 -0.00488 -0.00462 1.57558 D91 0.78801 0.00131 0.00000 0.03113 0.03074 0.81875 D92 1.92419 0.00029 0.00000 -0.00985 -0.00980 1.91439 D93 -2.92034 -0.00247 0.00000 -0.01158 -0.01164 -2.93198 D94 2.88357 -0.00255 0.00000 -0.01161 -0.01156 2.87201 D95 2.26070 -0.00523 0.00000 -0.01171 -0.01164 2.24906 D96 3.13486 -0.00048 0.00000 -0.00954 -0.00941 3.12545 D97 -1.56811 -0.00122 0.00000 -0.00085 -0.00083 -1.56894 D98 -0.04066 -0.00007 0.00000 -0.00049 -0.00052 -0.04117 D99 3.09935 0.00122 0.00000 -0.00559 -0.00563 3.09372 D100 1.68902 -0.00083 0.00000 0.02450 0.02451 1.71353 D101 -3.06671 0.00032 0.00000 0.02485 0.02482 -3.04189 D102 0.07329 0.00161 0.00000 0.01976 0.01970 0.09300 D103 0.00066 -0.00009 0.00000 0.00053 0.00057 0.00122 D104 -3.01916 -0.00021 0.00000 0.02589 0.02588 -2.99328 D105 3.02516 -0.00044 0.00000 -0.02535 -0.02534 2.99982 D106 0.00535 -0.00055 0.00000 0.00001 -0.00003 0.00532 D107 0.06537 -0.00015 0.00000 0.00013 0.00013 0.06550 D108 -3.07492 -0.00122 0.00000 0.00432 0.00432 -3.07060 D109 1.12899 -0.00195 0.00000 -0.00413 -0.00408 1.12492 D110 -2.01266 -0.00153 0.00000 -0.00717 -0.00724 -2.01991 D111 -0.06493 0.00019 0.00000 0.00023 0.00024 -0.06469 D112 3.07660 0.00061 0.00000 -0.00281 -0.00292 3.07368 D113 0.03964 0.00019 0.00000 -0.00042 -0.00045 0.03920 D114 3.07019 0.00012 0.00000 -0.02399 -0.02408 3.04611 D115 -3.10187 -0.00031 0.00000 0.00320 0.00337 -3.09850 D116 -0.07132 -0.00039 0.00000 -0.02037 -0.02026 -0.09159 D117 -1.14611 -0.00544 0.00000 -0.01454 -0.01457 -1.16068 D118 1.98174 -0.00698 0.00000 -0.02126 -0.02134 1.96040 D119 1.00322 0.00685 0.00000 0.00077 0.00093 1.00415 D120 -2.78590 -0.00569 0.00000 -0.04029 -0.04007 -2.82597 D121 -0.82849 -0.00376 0.00000 -0.03232 -0.03239 -0.86088 D122 1.08680 0.00099 0.00000 0.00437 0.00441 1.09121 D123 2.98581 0.00590 0.00000 0.00896 0.00892 2.99473 D124 -1.14859 0.00434 0.00000 0.00568 0.00582 -1.14277 D125 -0.94821 -0.00395 0.00000 -0.00395 -0.00409 -0.95230 D126 0.95080 0.00097 0.00000 0.00063 0.00042 0.95122 D127 3.09958 -0.00060 0.00000 -0.00265 -0.00268 3.09690 D128 -3.05896 -0.00454 0.00000 -0.00543 -0.00541 -3.06437 D129 -1.15995 0.00038 0.00000 -0.00084 -0.00090 -1.16084 D130 0.98884 -0.00119 0.00000 -0.00412 -0.00400 0.98484 D131 1.33490 0.00419 0.00000 -0.01214 -0.01232 1.32258 D132 -1.78840 0.00647 0.00000 -0.00009 -0.00026 -1.78866 D133 -1.20261 -0.00034 0.00000 0.00246 0.00270 -1.19991 D134 3.05951 -0.00252 0.00000 0.00055 0.00061 3.06011 D135 1.03634 -0.00088 0.00000 0.00386 0.00396 1.04030 D136 -2.87195 -0.00708 0.00000 -0.01499 -0.01495 -2.88690 D137 -0.96957 -0.00356 0.00000 -0.00999 -0.01005 -0.97962 D138 1.22349 -0.00544 0.00000 -0.01049 -0.01048 1.21300 D139 -0.83194 0.00080 0.00000 -0.00490 -0.00483 -0.83676 D140 1.07045 0.00432 0.00000 0.00010 0.00007 1.07052 D141 -3.01968 0.00244 0.00000 -0.00040 -0.00036 -3.02004 D142 1.29284 -0.00298 0.00000 -0.00948 -0.00943 1.28341 D143 -3.08797 0.00054 0.00000 -0.00449 -0.00453 -3.09249 D144 -0.89491 -0.00134 0.00000 -0.00499 -0.00496 -0.89987 D145 1.80639 -0.00211 0.00000 0.00700 0.00701 1.81341 D146 -1.33679 -0.00082 0.00000 0.00190 0.00190 -1.33489 D147 -0.06416 0.00182 0.00000 0.00300 0.00295 -0.06121 D148 -1.77022 0.00104 0.00000 -0.00581 -0.00578 -1.77600 D149 1.49315 0.00093 0.00000 0.01955 0.01953 1.51268 D150 1.70671 0.00068 0.00000 0.00934 0.00930 1.71601 D151 -1.55197 0.00034 0.00000 -0.01654 -0.01661 -1.56858 D152 -1.88561 -0.00004 0.00000 -0.00167 -0.00177 -1.88738 D153 1.25606 -0.00054 0.00000 0.00195 0.00205 1.25811 Item Value Threshold Converged? Maximum Force 0.058419 0.000450 NO RMS Force 0.007611 0.000300 NO Maximum Displacement 0.074866 0.001800 NO RMS Displacement 0.013030 0.001200 NO Predicted change in Energy=-1.042500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.094106 4.614687 0.029371 2 6 0 6.315909 3.936194 0.010877 3 6 0 6.311933 2.519774 -0.057544 4 6 0 5.093085 1.831195 -0.001361 5 6 0 3.997478 2.476614 0.857843 6 6 0 4.017919 4.021233 0.945158 7 1 0 5.071101 5.716990 0.040587 8 1 0 7.283121 4.458720 0.028358 9 1 0 7.273520 2.001120 -0.181718 10 1 0 5.071264 0.733009 -0.086351 11 1 0 4.051409 2.217292 1.952025 12 1 0 3.038085 2.026624 0.473738 13 1 0 3.866078 4.485351 1.950227 14 1 0 3.121101 4.316800 0.330059 15 6 0 4.572284 2.441756 -2.324365 16 6 0 3.127783 2.085650 -2.289622 17 8 0 2.362265 3.272942 -2.203969 18 6 0 3.255917 4.364076 -2.271145 19 6 0 4.647000 3.847061 -2.313923 20 8 0 2.528835 1.033744 -2.325311 21 8 0 2.788349 5.486549 -2.286693 22 1 0 5.512509 4.497573 -2.455445 23 1 0 5.397351 1.743034 -2.476706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397676 0.000000 3 C 2.424731 1.418078 0.000000 4 C 2.783663 2.434435 1.401031 0.000000 5 C 2.541716 2.867551 2.489277 1.534650 0.000000 6 C 1.532656 2.482110 2.919296 2.616897 1.547220 7 H 1.102600 2.172939 3.430960 3.886084 3.510073 8 H 2.194564 1.099471 2.170276 3.420677 3.925842 9 H 3.409566 2.167631 1.099578 2.194471 3.469760 10 H 3.883470 3.437876 2.175458 1.101686 2.254922 11 H 3.245200 3.442476 3.039709 2.247193 1.125784 12 H 3.335080 3.821627 3.353139 2.118239 1.127148 13 H 2.283522 3.172433 3.725164 3.515507 2.290326 14 H 2.017896 3.233194 3.682520 3.190109 2.105440 15 C 3.245612 3.275199 2.858486 2.457716 3.233893 16 C 3.954767 4.345222 3.912728 3.027094 3.288732 17 O 3.775056 4.580038 4.557881 3.793085 3.561286 18 C 2.955354 3.841127 4.200084 3.865565 3.728671 19 C 2.506029 2.863197 3.102409 3.100105 3.515694 20 O 4.994827 5.312619 4.654340 3.551345 3.790944 21 O 3.382427 4.486214 5.117276 4.888371 4.517722 22 H 2.522515 2.653929 3.209470 3.648016 4.166230 23 H 3.823450 3.441187 2.700394 2.495533 3.690122 6 7 8 9 10 6 C 0.000000 7 H 2.191582 0.000000 8 H 3.419570 2.544882 0.000000 9 H 3.993701 4.325247 2.466581 0.000000 10 H 3.603604 4.985597 4.334327 2.543056 0.000000 11 H 2.066181 4.115975 4.378179 3.870606 2.719959 12 H 2.271735 4.235514 4.912615 4.285929 2.474057 13 H 1.117419 2.572108 3.920520 4.725173 4.436237 14 H 1.126939 2.418022 4.175354 4.781932 4.101230 15 C 3.673125 4.070500 4.117291 3.475885 2.859634 16 C 3.873323 4.732123 5.317079 4.651617 3.234372 17 O 3.635675 4.283597 5.532105 5.461452 4.274838 18 C 3.323070 3.235641 4.638431 5.107876 4.610147 19 C 3.323806 3.036480 3.579042 3.853882 3.852194 20 O 4.673161 5.830385 6.314543 5.295550 3.401078 21 O 3.755511 3.268072 5.159348 6.057714 5.713961 22 H 3.744970 2.812826 3.050550 3.808316 4.469816 23 H 4.336148 4.715456 4.148063 2.975498 2.615394 11 12 13 14 15 11 H 0.000000 12 H 1.802364 0.000000 13 H 2.275619 2.985118 0.000000 14 H 2.811438 2.296179 1.791186 0.000000 15 C 4.313839 3.217993 4.790318 3.559169 0.000000 16 C 4.343039 2.765445 4.927471 3.441046 1.488153 17 O 4.608676 3.029877 4.581347 2.843724 2.364222 18 C 4.803816 3.611857 4.266964 2.605124 2.330443 19 C 4.605344 3.697790 4.381807 3.088635 1.407329 20 O 4.691975 3.013274 5.655266 4.263827 2.481568 21 O 5.500009 4.433219 4.485019 2.885555 3.529109 22 H 5.173035 4.561631 4.703279 3.675669 2.264418 23 H 4.652971 3.788361 5.427968 4.436611 1.091859 16 17 18 19 20 16 C 0.000000 17 O 1.415280 0.000000 18 C 2.282101 1.411985 0.000000 19 C 2.326194 2.358330 1.484670 0.000000 20 O 1.210999 2.248661 3.409207 3.521577 0.000000 21 O 3.417798 2.255759 1.216063 2.478558 4.460529 22 H 3.395849 3.389248 2.268038 1.091925 4.573550 23 H 2.302895 3.409802 3.390849 2.239744 2.958783 21 22 23 21 O 0.000000 22 H 2.903033 0.000000 23 H 4.566936 2.757028 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 1.513733 1.307207 0.074703 2 6 0 2.310766 0.586031 -0.818684 3 6 0 2.182193 -0.825423 -0.865706 4 6 0 1.340318 -1.470934 0.049417 5 6 0 1.233155 -0.821096 1.435555 6 6 0 1.393657 0.717012 1.484059 7 1 0 1.565493 2.408279 0.100903 8 1 0 3.022142 1.071925 -1.501830 9 1 0 2.731530 -1.373294 -1.644896 10 1 0 1.204687 -2.563306 0.004273 11 1 0 2.042839 -1.125892 2.155904 12 1 0 0.267651 -1.220138 1.858678 13 1 0 2.035792 1.145651 2.291869 14 1 0 0.345877 1.069425 1.703037 15 6 0 -0.657111 -0.749145 -1.187378 16 6 0 -1.652841 -1.053607 -0.124164 17 8 0 -2.057751 0.156339 0.488287 18 6 0 -1.427440 1.216078 -0.199726 19 6 0 -0.521764 0.650963 -1.231541 20 8 0 -2.150643 -2.080763 0.280389 21 8 0 -1.702025 2.354528 0.127907 22 1 0 0.011764 1.274732 -1.951653 23 1 0 -0.232406 -1.470728 -1.888164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1563802 0.7994813 0.6375030 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1914944039 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.195836787451E-01 A.U. after 13 cycles Convg = 0.4169D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.74D-01 Max=4.29D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.43D-02 Max=5.01D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.82D-03 Max=1.30D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.84D-03 Max=2.78D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.37D-04 Max=3.96D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.16D-05 Max=7.73D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.29D-05 Max=1.28D-04 LinEq1: Iter= 7 NonCon= 71 RMS=2.26D-06 Max=1.32D-05 LinEq1: Iter= 8 NonCon= 22 RMS=3.29D-07 Max=2.73D-06 LinEq1: Iter= 9 NonCon= 3 RMS=7.04D-08 Max=6.56D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.67D-08 Max=1.58D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=2.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 98.20 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 0.042942310 -0.016299356 0.076979190 2 6 -0.034600852 0.021465952 -0.002948197 3 6 -0.037817500 -0.028305296 0.003428299 4 6 0.034538262 0.035194376 0.055219815 5 6 0.014281160 0.002701763 -0.007847095 6 6 -0.013708814 -0.015194692 -0.084080510 7 1 -0.001478593 -0.001545876 -0.013049228 8 1 -0.001575029 0.002326579 -0.011376475 9 1 -0.002506766 -0.001490617 -0.006601476 10 1 -0.004997642 0.004780221 -0.006223757 11 1 0.008655829 -0.015968108 -0.005448980 12 1 -0.001365857 0.011535672 0.001627158 13 1 0.015938398 -0.006465270 -0.004142997 14 1 -0.014924398 0.004430789 0.006755494 15 6 0.005618472 0.054977485 -0.002043872 16 6 0.012328959 0.014436723 0.003214964 17 8 0.002180030 -0.000737701 -0.003078629 18 6 0.005137412 -0.006224151 0.002671214 19 6 -0.001815662 -0.047585266 -0.004717173 20 8 -0.011871025 -0.012676198 0.000049565 21 8 -0.007724035 0.004030359 0.000229064 22 1 -0.002063968 -0.002665540 0.000912358 23 1 -0.005170688 -0.000721849 0.000471268 ------------------------------------------------------------------- Cartesian Forces: Max 0.084080510 RMS 0.021855743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046360485 RMS 0.006276721 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00452 -0.00033 0.00046 0.00106 0.00230 Eigenvalues --- 0.00284 0.00441 0.00467 0.00799 0.00882 Eigenvalues --- 0.00984 0.01010 0.01348 0.01375 0.01539 Eigenvalues --- 0.01563 0.01769 0.01973 0.02091 0.02161 Eigenvalues --- 0.02373 0.02454 0.02492 0.02718 0.02921 Eigenvalues --- 0.03009 0.03238 0.03471 0.03711 0.03987 Eigenvalues --- 0.04266 0.05101 0.07001 0.07618 0.09699 Eigenvalues --- 0.09931 0.10808 0.11037 0.12051 0.15854 Eigenvalues --- 0.16293 0.20410 0.21007 0.23078 0.25235 Eigenvalues --- 0.25821 0.27230 0.28256 0.32351 0.33550 Eigenvalues --- 0.34669 0.35269 0.35527 0.35861 0.36088 Eigenvalues --- 0.36785 0.37139 0.44179 0.48160 0.50377 Eigenvalues --- 0.58378 0.77887 0.883191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R34 R35 R15 D7 D6 1 0.49151 0.40323 0.15470 0.14637 0.14429 D104 R22 D105 D5 D101 1 -0.13454 0.13279 0.13228 0.12714 -0.12461 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02780 -0.04235 0.01603 -0.00452 2 R2 0.00655 -0.01139 0.00103 -0.00033 3 R3 0.00311 0.00053 -0.00179 0.00046 4 R4 -0.03501 0.03754 -0.00386 0.00106 5 R5 0.00014 0.00069 -0.00046 0.00230 6 R6 0.03601 -0.04062 -0.00197 0.00284 7 R7 0.00011 0.00103 -0.00028 0.00441 8 R8 0.01718 -0.00791 0.00371 0.00467 9 R9 0.00332 -0.00051 0.00260 0.00799 10 R10 0.00797 -0.00068 -0.00238 0.00882 11 R11 -0.00368 -0.00032 0.00441 0.00984 12 R12 0.00014 0.00336 0.00114 0.01010 13 R13 -0.00159 -0.00039 0.00084 0.01348 14 R14 -0.00877 0.00091 -0.00027 0.01375 15 R15 -0.13717 0.15470 -0.00179 0.01539 16 R16 -0.16943 0.11734 -0.00853 0.01563 17 R17 -0.00595 0.09877 0.01078 0.01769 18 R18 -0.11193 0.09822 -0.00277 0.01973 19 R19 -0.01701 0.05804 0.00072 0.02091 20 R20 -0.09008 0.06363 0.00575 0.02161 21 R21 -0.05559 0.09712 0.00201 0.02373 22 R22 -0.15885 0.13279 -0.00990 0.02454 23 R23 0.06784 0.00774 0.01058 0.02492 24 R24 0.06280 0.05468 -0.02687 0.02718 25 R25 0.00108 0.00802 0.00321 0.02921 26 R26 0.04194 -0.03995 0.01915 0.03009 27 R27 0.00613 0.00023 -0.00604 0.03238 28 R28 0.01591 -0.00094 -0.01183 0.03471 29 R29 -0.02034 -0.00235 0.00501 0.03711 30 R30 0.00629 -0.00070 0.00776 0.03987 31 R31 -0.01359 0.00816 0.02123 0.04266 32 R32 -0.00741 -0.00240 0.00741 0.05101 33 R33 0.00612 0.00036 -0.00593 0.07001 34 R34 -0.41835 0.49151 0.02134 0.07618 35 R35 -0.41836 0.40323 0.00481 0.09699 36 A1 -0.02483 0.04574 0.00226 0.09931 37 A2 -0.01737 0.01459 0.00074 0.10808 38 A3 -0.00735 -0.00229 0.00364 0.11037 39 A4 -0.01465 0.01744 -0.00537 0.12051 40 A5 0.00193 0.00430 0.00797 0.15854 41 A6 0.01274 -0.02154 -0.00068 0.16293 42 A7 -0.00609 0.01843 -0.02022 0.20410 43 A8 0.00841 -0.02275 -0.00226 0.21007 44 A9 -0.00227 0.00480 0.00190 0.23078 45 A10 -0.02087 0.03323 -0.00757 0.25235 46 A11 -0.01580 0.01364 -0.01588 0.25821 47 A12 -0.00786 -0.00118 -0.00312 0.27230 48 A13 -0.02341 0.01214 -0.01342 0.28256 49 A14 -0.00987 0.00238 -0.01597 0.32351 50 A15 0.01795 -0.00939 -0.01520 0.33550 51 A16 0.02182 -0.00041 0.00399 0.34669 52 A17 -0.01252 -0.00748 0.00814 0.35269 53 A18 0.00656 0.00282 -0.00175 0.35527 54 A19 -0.00363 0.02265 0.00804 0.35861 55 A20 -0.01457 -0.00632 0.00278 0.36088 56 A21 0.02255 -0.01334 -0.00387 0.36785 57 A22 -0.01354 -0.00275 -0.00025 0.37139 58 A23 0.02206 -0.01729 0.02365 0.44179 59 A24 0.00309 0.01078 0.01507 0.48160 60 A25 -0.03215 0.05446 0.00387 0.50377 61 A26 -0.01812 0.04043 -0.06557 0.58378 62 A27 -0.04375 0.04901 0.02313 0.77887 63 A28 0.01661 -0.01474 0.01094 0.88319 64 A29 -0.09688 0.10125 0.000001000.00000 65 A30 -0.07624 0.08397 0.000001000.00000 66 A31 -0.07789 0.08393 0.000001000.00000 67 A32 -0.07931 0.08790 0.000001000.00000 68 A33 -0.09378 0.10015 0.000001000.00000 69 A34 -0.05999 0.06608 0.000001000.00000 70 A35 -0.07256 0.06456 0.000001000.00000 71 A36 0.01431 -0.01195 0.000001000.00000 72 A37 0.02094 -0.01609 0.000001000.00000 73 A38 -0.00933 -0.00042 0.000001000.00000 74 A39 0.01279 -0.02164 0.000001000.00000 75 A40 0.00872 -0.00906 0.000001000.00000 76 A41 0.01154 -0.01281 0.000001000.00000 77 A42 0.00439 -0.01273 0.000001000.00000 78 A43 0.01769 -0.01634 0.000001000.00000 79 A44 -0.01363 0.00433 0.000001000.00000 80 A45 0.00895 -0.00879 0.000001000.00000 81 A46 -0.00752 -0.00201 0.000001000.00000 82 A47 -0.00343 -0.00853 0.000001000.00000 83 A48 0.00211 -0.01512 0.000001000.00000 84 A49 -0.00888 -0.00451 0.000001000.00000 85 A50 0.08789 -0.10297 0.000001000.00000 86 A51 -0.00669 0.00538 0.000001000.00000 87 A52 0.05222 0.00048 0.000001000.00000 88 A53 -0.06597 0.01252 0.000001000.00000 89 A54 0.00739 -0.01712 0.000001000.00000 90 A55 -0.04326 0.01710 0.000001000.00000 91 A56 -0.00716 -0.00363 0.000001000.00000 92 A57 -0.01216 -0.00038 0.000001000.00000 93 A58 0.01930 0.00408 0.000001000.00000 94 A59 0.02416 -0.02264 0.000001000.00000 95 A60 0.02663 -0.00330 0.000001000.00000 96 A61 0.00836 -0.00258 0.000001000.00000 97 A62 -0.00467 -0.00397 0.000001000.00000 98 A63 0.02902 0.00420 0.000001000.00000 99 A64 -0.02435 -0.00021 0.000001000.00000 100 A65 0.07813 -0.08937 0.000001000.00000 101 A66 0.00404 0.00572 0.000001000.00000 102 A67 -0.01392 0.02014 0.000001000.00000 103 A68 -0.00940 -0.00864 0.000001000.00000 104 A69 -0.00636 -0.00358 0.000001000.00000 105 A70 0.04191 -0.07500 0.000001000.00000 106 A71 0.01611 -0.05338 0.000001000.00000 107 A72 0.01318 0.04434 0.000001000.00000 108 A73 0.04244 -0.05572 0.000001000.00000 109 A74 0.01590 -0.01681 0.000001000.00000 110 A75 0.02580 -0.01360 0.000001000.00000 111 A76 0.05514 -0.02508 0.000001000.00000 112 A77 0.02167 -0.02917 0.000001000.00000 113 A78 0.05959 -0.06313 0.000001000.00000 114 A79 0.00910 -0.00031 0.000001000.00000 115 A80 0.05811 -0.03937 0.000001000.00000 116 A81 0.05717 -0.07201 0.000001000.00000 117 D1 0.06481 -0.11573 0.000001000.00000 118 D2 0.06687 -0.10473 0.000001000.00000 119 D3 -0.00825 -0.03405 0.000001000.00000 120 D4 -0.00620 -0.02306 0.000001000.00000 121 D5 -0.07063 0.12714 0.000001000.00000 122 D6 -0.11677 0.14429 0.000001000.00000 123 D7 -0.10410 0.14637 0.000001000.00000 124 D8 -0.00054 0.04776 0.000001000.00000 125 D9 -0.04667 0.06491 0.000001000.00000 126 D10 -0.03400 0.06698 0.000001000.00000 127 D11 0.01558 -0.01448 0.000001000.00000 128 D12 0.01706 0.00382 0.000001000.00000 129 D13 0.01372 -0.02531 0.000001000.00000 130 D14 0.01521 -0.00701 0.000001000.00000 131 D15 -0.08719 0.12011 0.000001000.00000 132 D16 0.00219 0.03103 0.000001000.00000 133 D17 -0.08892 0.10152 0.000001000.00000 134 D18 0.00046 0.01244 0.000001000.00000 135 D19 0.07191 -0.09455 0.000001000.00000 136 D20 0.06766 -0.10486 0.000001000.00000 137 D21 0.05344 -0.10357 0.000001000.00000 138 D22 -0.01644 -0.00463 0.000001000.00000 139 D23 -0.02070 -0.01494 0.000001000.00000 140 D24 -0.03492 -0.01365 0.000001000.00000 141 D25 0.00235 -0.02670 0.000001000.00000 142 D26 0.04868 -0.04212 0.000001000.00000 143 D27 0.03646 -0.04212 0.000001000.00000 144 D28 -0.00705 -0.01746 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0.000001000.00000 214 D98 -0.05033 0.00970 0.000001000.00000 215 D99 -0.05303 0.02370 0.000001000.00000 216 D100 0.14330 -0.12198 0.000001000.00000 217 D101 0.10443 -0.12461 0.000001000.00000 218 D102 0.10173 -0.11060 0.000001000.00000 219 D103 0.00127 -0.00278 0.000001000.00000 220 D104 0.15048 -0.13454 0.000001000.00000 221 D105 -0.14333 0.13228 0.000001000.00000 222 D106 0.00588 0.00052 0.000001000.00000 223 D107 0.08092 -0.01305 0.000001000.00000 224 D108 0.08325 -0.02452 0.000001000.00000 225 D109 -0.06778 0.03033 0.000001000.00000 226 D110 -0.06657 0.03628 0.000001000.00000 227 D111 -0.08011 0.01131 0.000001000.00000 228 D112 -0.07890 0.01726 0.000001000.00000 229 D113 0.04850 -0.00504 0.000001000.00000 230 D114 -0.08870 0.11845 0.000001000.00000 231 D115 0.04689 -0.01222 0.000001000.00000 232 D116 -0.09031 0.11127 0.000001000.00000 233 D117 0.02957 -0.02532 0.000001000.00000 234 D118 0.03162 -0.01433 0.000001000.00000 235 D119 -0.02255 0.02842 0.000001000.00000 236 D120 -0.06868 0.04557 0.000001000.00000 237 D121 -0.05601 0.04764 0.000001000.00000 238 D122 -0.01253 0.02047 0.000001000.00000 239 D123 0.01478 0.01189 0.000001000.00000 240 D124 -0.01331 0.01866 0.000001000.00000 241 D125 -0.00420 0.00819 0.000001000.00000 242 D126 0.02311 -0.00039 0.000001000.00000 243 D127 -0.00498 0.00638 0.000001000.00000 244 D128 -0.01244 0.01612 0.000001000.00000 245 D129 0.01488 0.00754 0.000001000.00000 246 D130 -0.01321 0.01432 0.000001000.00000 247 D131 -0.05110 0.07841 0.000001000.00000 248 D132 -0.05283 0.05982 0.000001000.00000 249 D133 0.02132 -0.03248 0.000001000.00000 250 D134 0.01707 -0.04279 0.000001000.00000 251 D135 0.00285 -0.04150 0.000001000.00000 252 D136 -0.01444 0.01627 0.000001000.00000 253 D137 -0.00059 0.00827 0.000001000.00000 254 D138 -0.06075 0.01334 0.000001000.00000 255 D139 -0.01952 0.02980 0.000001000.00000 256 D140 -0.00567 0.02180 0.000001000.00000 257 D141 -0.06583 0.02687 0.000001000.00000 258 D142 -0.01088 0.01618 0.000001000.00000 259 D143 0.00297 0.00818 0.000001000.00000 260 D144 -0.05720 0.01326 0.000001000.00000 261 D145 -0.00922 -0.02911 0.000001000.00000 262 D146 -0.01192 -0.01510 0.000001000.00000 263 D147 0.00533 -0.00852 0.000001000.00000 264 D148 -0.06451 0.03337 0.000001000.00000 265 D149 0.08470 -0.09839 0.000001000.00000 266 D150 0.07110 -0.04467 0.000001000.00000 267 D151 -0.07349 0.09039 0.000001000.00000 268 D152 0.01816 0.00803 0.000001000.00000 269 D153 0.01655 0.00085 0.000001000.00000 RFO step: Lambda0=1.392734601D-02 Lambda=-4.92141618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.225 Iteration 1 RMS(Cart)= 0.01243216 RMS(Int)= 0.00035954 Iteration 2 RMS(Cart)= 0.00021292 RMS(Int)= 0.00028960 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64122 -0.04153 0.00000 -0.00959 -0.00957 2.63165 R2 2.89630 -0.02333 0.00000 -0.01532 -0.01531 2.88099 R3 2.08361 -0.00165 0.00000 0.00001 0.00001 2.08362 R4 2.67978 0.00455 0.00000 0.00164 0.00151 2.68129 R5 2.07770 -0.00046 0.00000 -0.00033 -0.00033 2.07737 R6 2.64756 -0.04636 0.00000 -0.01205 -0.01220 2.63536 R7 2.07790 -0.00074 0.00000 -0.00036 -0.00036 2.07754 R8 2.90007 -0.02991 0.00000 -0.01930 -0.01944 2.88063 R9 2.08188 -0.00419 0.00000 -0.00004 -0.00004 2.08185 R10 2.92382 -0.00979 0.00000 -0.00716 -0.00707 2.91675 R11 2.12742 -0.00120 0.00000 0.00073 0.00073 2.12815 R12 2.13000 0.00185 0.00000 -0.00008 -0.00028 2.12972 R13 2.11162 -0.00858 0.00000 -0.00140 -0.00140 2.11021 R14 2.12961 -0.00231 0.00000 0.00105 0.00183 2.13144 R15 5.22593 -0.00143 0.00000 -0.04191 -0.04200 5.18394 R16 5.72564 0.00010 0.00000 -0.03567 -0.03595 5.68969 R17 5.69426 0.00234 0.00000 -0.02331 -0.02335 5.67092 R18 6.72585 -0.01442 0.00000 0.01607 0.01637 6.74222 R19 6.50264 -0.00818 0.00000 0.02434 0.02461 6.52724 R20 5.37386 -0.00007 0.00000 0.02480 0.02525 5.39912 R21 4.92297 -0.00280 0.00000 0.01782 0.01836 4.94133 R22 5.83667 -0.00317 0.00000 0.01670 0.01709 5.85376 R23 8.05747 0.00011 0.00000 0.03135 0.03146 8.08892 R24 5.45291 -0.00064 0.00000 0.01512 0.01526 5.46817 R25 2.81220 0.00052 0.00000 -0.00029 -0.00054 2.81166 R26 2.65947 -0.03644 0.00000 -0.01154 -0.01188 2.64758 R27 2.06332 -0.00351 0.00000 -0.00086 -0.00086 2.06245 R28 2.67449 -0.00452 0.00000 -0.00126 -0.00143 2.67306 R29 2.28846 0.01330 0.00000 0.00329 0.00319 2.29165 R30 2.66826 -0.00405 0.00000 -0.00032 -0.00117 2.66710 R31 2.80562 0.00447 0.00000 0.00180 0.00158 2.80720 R32 2.29803 0.00824 0.00000 0.00146 0.00076 2.29879 R33 2.06344 -0.00334 0.00000 -0.00088 -0.00088 2.06256 R34 4.73571 0.01037 0.00000 -0.08769 -0.08832 4.64738 R35 4.64441 0.01215 0.00000 -0.05706 -0.05730 4.58711 A1 2.01945 0.00661 0.00000 0.00578 0.00592 2.02537 A2 2.09866 -0.00203 0.00000 -0.00274 -0.00295 2.09571 A3 1.94590 0.00403 0.00000 0.01089 0.01070 1.95661 A4 2.07495 -0.00099 0.00000 -0.00528 -0.00524 2.06971 A5 2.13897 -0.00208 0.00000 -0.00068 -0.00072 2.13825 A6 2.06909 0.00304 0.00000 0.00582 0.00578 2.07488 A7 2.08450 0.00045 0.00000 -0.00546 -0.00560 2.07891 A8 2.06477 0.00250 0.00000 0.00601 0.00604 2.07081 A9 2.13352 -0.00301 0.00000 -0.00088 -0.00084 2.13268 A10 2.02287 0.00812 0.00000 0.01009 0.01012 2.03299 A11 2.09909 -0.00195 0.00000 -0.00306 -0.00308 2.09600 A12 2.03564 -0.00212 0.00000 -0.00188 -0.00194 2.03369 A13 2.02865 -0.00303 0.00000 -0.00617 -0.00596 2.02269 A14 1.99663 -0.00789 0.00000 -0.01988 -0.01997 1.97666 A15 1.82241 0.00640 0.00000 0.01618 0.01628 1.83869 A16 1.74617 0.00781 0.00000 0.01669 0.01668 1.76285 A17 2.01422 -0.00286 0.00000 -0.00644 -0.00670 2.00752 A18 1.85462 -0.00127 0.00000 -0.00259 -0.00247 1.85215 A19 1.94133 0.00007 0.00000 0.00069 0.00032 1.94165 A20 2.06239 -0.00560 0.00000 -0.01922 -0.01965 2.04274 A21 1.70228 0.00896 0.00000 0.03000 0.03017 1.73245 A22 2.05287 -0.00267 0.00000 -0.01050 -0.01074 2.04212 A23 1.79314 0.00511 0.00000 0.01657 0.01640 1.80954 A24 1.84820 -0.00149 0.00000 -0.00226 -0.00209 1.84611 A25 1.88009 -0.00195 0.00000 -0.01071 -0.01086 1.86923 A26 1.90371 0.00018 0.00000 -0.00237 -0.00248 1.90123 A27 2.20427 -0.00011 0.00000 -0.01162 -0.01180 2.19247 A28 0.76252 0.00020 0.00000 0.00371 0.00371 0.76623 A29 1.51519 -0.00497 0.00000 -0.05069 -0.05067 1.46452 A30 1.81721 -0.00444 0.00000 -0.04633 -0.04642 1.77079 A31 2.21737 -0.00430 0.00000 -0.05072 -0.05089 2.16648 A32 2.10432 -0.00480 0.00000 -0.05196 -0.05206 2.05226 A33 1.60500 -0.00598 0.00000 -0.05109 -0.05108 1.55392 A34 1.82194 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-2.31892 D27 1.89098 0.00747 0.00000 0.04879 0.04904 1.94002 D28 2.24519 -0.01079 0.00000 -0.00870 -0.00884 2.23635 D29 -0.21200 0.00193 0.00000 0.03603 0.03606 -0.17594 D30 -2.23304 0.00160 0.00000 0.03266 0.03286 -2.20018 D31 -2.05678 -0.00878 0.00000 -0.00439 -0.00456 -2.06134 D32 1.76921 0.00394 0.00000 0.04034 0.04035 1.80956 D33 -0.25182 0.00360 0.00000 0.03698 0.03714 -0.21468 D34 -0.78988 -0.00097 0.00000 0.00603 0.00594 -0.78394 D35 -1.30105 0.00020 0.00000 0.00435 0.00433 -1.29672 D36 -0.49913 0.00060 0.00000 0.01006 0.00991 -0.48922 D37 1.45906 -0.00177 0.00000 0.00653 0.00659 1.46565 D38 0.94789 -0.00060 0.00000 0.00485 0.00498 0.95287 D39 1.74982 -0.00020 0.00000 0.01056 0.01056 1.76037 D40 -2.90667 0.00550 0.00000 0.02200 0.02197 -2.88470 D41 2.86535 0.00667 0.00000 0.02031 0.02036 2.88571 D42 -2.61592 0.00707 0.00000 0.02603 0.02594 -2.58998 D43 1.01691 -0.00025 0.00000 -0.00116 -0.00062 1.01629 D44 1.32153 0.00035 0.00000 -0.00880 -0.00792 1.31361 D45 1.20650 0.00098 0.00000 -0.01630 -0.01508 1.19142 D46 0.59551 0.00400 0.00000 0.00891 0.00877 0.60427 D47 0.62415 0.00473 0.00000 0.00164 0.00174 0.62588 D48 1.56141 0.00174 0.00000 -0.01276 -0.01179 1.54961 D49 0.12911 0.00483 0.00000 0.03746 0.03621 0.16532 D50 -0.97019 -0.00431 0.00000 -0.01511 -0.01513 -0.98531 D51 -0.66556 -0.00371 0.00000 -0.02275 -0.02243 -0.68799 D52 -0.78060 -0.00308 0.00000 -0.03025 -0.02958 -0.81018 D53 -1.39159 -0.00006 0.00000 -0.00504 -0.00574 -1.39733 D54 -1.36295 0.00067 0.00000 -0.01231 -0.01277 -1.37572 D55 -0.42569 -0.00232 0.00000 -0.02671 -0.02630 -0.45199 D56 -1.85799 0.00077 0.00000 0.02351 0.02171 -1.83628 D57 -3.13366 -0.00311 0.00000 -0.01032 -0.01005 3.13947 D58 -2.82904 -0.00250 0.00000 -0.01796 -0.01735 -2.84639 D59 -2.94408 -0.00188 0.00000 -0.02547 -0.02451 -2.96858 D60 2.72812 0.00115 0.00000 -0.00025 -0.00067 2.72745 D61 2.75676 0.00187 0.00000 -0.00752 -0.00769 2.74906 D62 -2.58917 -0.00112 0.00000 -0.02192 -0.02122 -2.61039 D63 2.26172 0.00198 0.00000 0.02829 0.02678 2.28850 D64 -1.09646 -0.00133 0.00000 -0.01630 -0.01618 -1.11264 D65 0.19929 -0.00395 0.00000 -0.01600 -0.01588 0.18341 D66 -0.84602 -0.00188 0.00000 -0.02304 -0.02307 -0.86910 D67 -0.20712 -0.00024 0.00000 -0.01742 -0.01741 -0.22454 D68 -2.99293 -0.00148 0.00000 -0.00737 -0.00733 -3.00026 D69 -2.35403 0.00016 0.00000 -0.00175 -0.00167 -2.35570 D70 -1.25046 -0.00194 0.00000 -0.01869 -0.01854 -1.26900 D71 0.13749 -0.00131 0.00000 -0.00535 -0.00535 0.13213 D72 0.17259 0.00012 0.00000 0.00233 0.00223 0.17482 D73 -2.73992 0.00210 0.00000 -0.00643 -0.00665 -2.74657 D74 2.74582 0.00300 0.00000 -0.00534 -0.00531 2.74051 D75 -1.92850 0.00131 0.00000 -0.00986 -0.01000 -1.93850 D76 2.65202 0.00174 0.00000 -0.00363 -0.00346 2.64856 D77 1.00992 0.00153 0.00000 0.02306 0.02285 1.03276 D78 3.11229 -0.00005 0.00000 -0.00242 -0.00227 3.11003 D79 2.34566 -0.00430 0.00000 -0.00392 -0.00383 2.34183 D80 -2.96615 0.00115 0.00000 -0.00044 -0.00018 -2.96633 D81 0.91726 0.00075 0.00000 0.01762 0.01685 0.93411 D82 1.20529 0.00224 0.00000 -0.00569 -0.00569 1.19960 D83 1.77481 -0.00526 0.00000 -0.00826 -0.00826 1.76655 D84 0.14971 -0.00150 0.00000 -0.00709 -0.00706 0.14265 D85 2.98881 0.00073 0.00000 -0.00466 -0.00450 2.98431 D86 -1.09407 0.00042 0.00000 -0.02066 -0.02068 -1.11475 D87 -3.00209 -0.00096 0.00000 -0.01084 -0.01103 -3.01312 D88 2.69597 -0.00122 0.00000 -0.00994 -0.01019 2.68578 D89 -2.94992 0.00033 0.00000 -0.01209 -0.01226 -2.96218 D90 1.57558 0.00118 0.00000 -0.00617 -0.00597 1.56961 D91 0.81875 0.00112 0.00000 0.02945 0.02909 0.84784 D92 1.91439 0.00009 0.00000 -0.00879 -0.00874 1.90565 D93 -2.93198 -0.00210 0.00000 -0.00836 -0.00838 -2.94036 D94 2.87201 -0.00219 0.00000 -0.00822 -0.00816 2.86385 D95 2.24906 -0.00434 0.00000 -0.00903 -0.00897 2.24009 D96 3.12545 -0.00040 0.00000 -0.00614 -0.00600 3.11945 D97 -1.56894 -0.00095 0.00000 -0.00052 -0.00049 -1.56943 D98 -0.04117 0.00001 0.00000 -0.00092 -0.00095 -0.04212 D99 3.09372 0.00090 0.00000 -0.00670 -0.00672 3.08699 D100 1.71353 -0.00063 0.00000 0.03091 0.03089 1.74441 D101 -3.04189 0.00033 0.00000 0.03051 0.03043 -3.01147 D102 0.09300 0.00121 0.00000 0.02473 0.02465 0.11765 D103 0.00122 -0.00006 0.00000 0.00104 0.00108 0.00230 D104 -2.99328 -0.00022 0.00000 0.03209 0.03204 -2.96124 D105 2.99982 -0.00036 0.00000 -0.03109 -0.03106 2.96876 D106 0.00532 -0.00052 0.00000 -0.00003 -0.00010 0.00522 D107 0.06550 -0.00025 0.00000 0.00033 0.00034 0.06584 D108 -3.07060 -0.00101 0.00000 0.00504 0.00502 -3.06558 D109 1.12492 -0.00149 0.00000 -0.00433 -0.00427 1.12064 D110 -2.01991 -0.00121 0.00000 -0.00751 -0.00754 -2.02745 D111 -0.06469 0.00030 0.00000 0.00033 0.00034 -0.06434 D112 3.07368 0.00057 0.00000 -0.00285 -0.00293 3.07075 D113 0.03920 0.00005 0.00000 -0.00085 -0.00087 0.03832 D114 3.04611 0.00004 0.00000 -0.02985 -0.02993 3.01619 D115 -3.09850 -0.00026 0.00000 0.00301 0.00314 -3.09536 D116 -0.09159 -0.00027 0.00000 -0.02599 -0.02592 -0.11750 D117 -1.16068 -0.00488 0.00000 -0.01159 -0.01165 -1.17234 D118 1.96040 -0.00639 0.00000 -0.01975 -0.01985 1.94055 D119 1.00415 0.00657 0.00000 0.00142 0.00157 1.00572 D120 -2.82597 -0.00494 0.00000 -0.03975 -0.03949 -2.86546 D121 -0.86088 -0.00308 0.00000 -0.03042 -0.03046 -0.89133 D122 1.09121 0.00106 0.00000 0.00172 0.00176 1.09297 D123 2.99473 0.00504 0.00000 0.00640 0.00637 3.00110 D124 -1.14277 0.00370 0.00000 0.00259 0.00278 -1.13999 D125 -0.95230 -0.00362 0.00000 -0.00589 -0.00603 -0.95833 D126 0.95122 0.00036 0.00000 -0.00122 -0.00142 0.94980 D127 3.09690 -0.00099 0.00000 -0.00503 -0.00501 3.09189 D128 -3.06437 -0.00366 0.00000 -0.00521 -0.00523 -3.06960 D129 -1.16084 0.00032 0.00000 -0.00053 -0.00063 -1.16147 D130 0.98484 -0.00102 0.00000 -0.00434 -0.00421 0.98063 D131 1.32258 0.00346 0.00000 -0.01459 -0.01471 1.30786 D132 -1.78866 0.00564 0.00000 -0.00171 -0.00184 -1.79050 D133 -1.19991 -0.00023 0.00000 0.00114 0.00137 -1.19854 D134 3.06011 -0.00238 0.00000 -0.00136 -0.00133 3.05879 D135 1.04030 -0.00088 0.00000 0.00163 0.00172 1.04202 D136 -2.88690 -0.00615 0.00000 -0.01403 -0.01400 -2.90090 D137 -0.97962 -0.00323 0.00000 -0.00898 -0.00902 -0.98864 D138 1.21300 -0.00465 0.00000 -0.00921 -0.00914 1.20386 D139 -0.83676 0.00078 0.00000 -0.00501 -0.00497 -0.84173 D140 1.07052 0.00371 0.00000 0.00003 0.00001 1.07053 D141 -3.02004 0.00229 0.00000 -0.00020 -0.00010 -3.02015 D142 1.28341 -0.00271 0.00000 -0.01023 -0.01020 1.27321 D143 -3.09249 0.00021 0.00000 -0.00519 -0.00522 -3.09771 D144 -0.89987 -0.00121 0.00000 -0.00542 -0.00534 -0.90520 D145 1.81341 -0.00154 0.00000 0.00805 0.00806 1.82147 D146 -1.33489 -0.00066 0.00000 0.00227 0.00229 -1.33260 D147 -0.06121 0.00150 0.00000 0.00370 0.00366 -0.05755 D148 -1.77600 0.00073 0.00000 -0.00735 -0.00731 -1.78331 D149 1.51268 0.00057 0.00000 0.02371 0.02366 1.53634 D150 1.71601 0.00071 0.00000 0.01209 0.01205 1.72806 D151 -1.56858 0.00041 0.00000 -0.02004 -0.02009 -1.58867 D152 -1.88738 -0.00009 0.00000 -0.00233 -0.00241 -1.88979 D153 1.25811 -0.00040 0.00000 0.00154 0.00160 1.25971 Item Value Threshold Converged? Maximum Force 0.046360 0.000450 NO RMS Force 0.006277 0.000300 NO Maximum Displacement 0.076489 0.001800 NO RMS Displacement 0.012523 0.001200 NO Predicted change in Energy=-7.523689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.088046 4.603175 0.016801 2 6 0 6.309179 3.933874 0.001580 3 6 0 6.305611 2.516037 -0.052585 4 6 0 5.088084 1.838075 0.000602 5 6 0 3.990925 2.476415 0.844670 6 6 0 4.014973 4.017471 0.927693 7 1 0 5.061788 5.705340 0.000111 8 1 0 7.272897 4.462734 0.003299 9 1 0 7.263604 1.990843 -0.175373 10 1 0 5.062553 0.740519 -0.090971 11 1 0 4.052029 2.201419 1.935037 12 1 0 3.026553 2.034530 0.464077 13 1 0 3.906157 4.472387 1.941682 14 1 0 3.097207 4.329998 0.351318 15 6 0 4.583449 2.451783 -2.293074 16 6 0 3.140733 2.088426 -2.276238 17 8 0 2.369713 3.271956 -2.200986 18 6 0 3.260035 4.365578 -2.258205 19 6 0 4.653350 3.851048 -2.283949 20 8 0 2.542444 1.034663 -2.323650 21 8 0 2.783170 5.484395 -2.283419 22 1 0 5.516961 4.499316 -2.442717 23 1 0 5.408938 1.758007 -2.461611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392610 0.000000 3 C 2.417317 1.418875 0.000000 4 C 2.765148 2.425582 1.394573 0.000000 5 C 2.532222 2.865186 2.482823 1.524365 0.000000 6 C 1.524552 2.475490 2.908998 2.600160 1.543478 7 H 1.102604 2.166582 3.423671 3.867355 3.505137 8 H 2.189402 1.099295 2.174487 3.415004 3.927430 9 H 3.405035 2.172006 1.099389 2.187965 3.462181 10 H 3.864244 3.429309 2.167749 1.101666 2.244359 11 H 3.243670 3.440114 3.021301 2.224291 1.126168 12 H 3.323815 3.820607 3.354253 2.122101 1.126999 13 H 2.262551 3.135045 3.682633 3.479130 2.279150 14 H 2.037146 3.255148 3.707755 3.208780 2.116105 15 C 3.196659 3.231126 2.826617 2.427394 3.193295 16 C 3.920972 4.316617 3.891522 3.006468 3.257826 17 O 3.752340 4.561669 4.547344 3.780549 3.540797 18 C 2.928093 3.819722 4.190596 3.851265 3.705533 19 C 2.459289 2.823521 3.080780 3.075748 3.480902 20 O 4.969112 5.291541 4.638279 3.539477 3.770278 21 O 3.373427 4.478624 5.118140 4.881089 4.504615 22 H 2.498796 2.630955 3.204387 3.638124 4.150643 23 H 3.786882 3.407659 2.679933 2.484320 3.668564 6 7 8 9 10 6 C 0.000000 7 H 2.192061 0.000000 8 H 3.415674 2.536353 0.000000 9 H 3.984668 4.321606 2.478358 0.000000 10 H 3.587968 4.965657 4.330057 2.532797 0.000000 11 H 2.077055 4.128077 4.383965 3.848687 2.694457 12 H 2.263618 4.222829 4.913240 4.285254 2.475447 13 H 1.116676 2.573977 3.884889 4.681072 4.404063 14 H 1.127908 2.423734 4.192269 4.807069 4.116134 15 C 3.626001 4.009132 4.068216 3.446789 2.829703 16 C 3.840662 4.685540 5.282841 4.628306 3.207123 17 O 3.612659 4.244225 5.506182 5.449269 4.255788 18 C 3.292576 3.184535 4.607266 5.099619 4.592061 19 C 3.278698 2.970210 3.530962 3.836650 3.827792 20 O 4.651528 5.793287 6.288366 5.274346 3.379693 21 O 3.739043 3.233484 5.141061 6.059955 5.701471 22 H 3.721264 2.762080 3.011253 3.805792 4.457102 23 H 4.305310 4.664978 4.106784 2.953114 2.602920 11 12 13 14 15 11 H 0.000000 12 H 1.800881 0.000000 13 H 2.275658 2.983314 0.000000 14 H 2.819698 2.299321 1.789954 0.000000 15 C 4.268725 3.193730 4.740752 3.567830 0.000000 16 C 4.310228 2.743222 4.905099 3.454069 1.487865 17 O 4.591615 3.010852 4.578580 2.857089 2.362582 18 C 4.784780 3.591534 4.250640 2.614840 2.327069 19 C 4.569760 3.673942 4.335933 3.097677 1.401040 20 O 4.666538 3.000920 5.645415 4.280472 2.484928 21 O 5.493933 4.416960 4.487398 2.893629 3.526731 22 H 5.156655 4.552665 4.671014 3.700069 2.255267 23 H 4.622589 3.783103 5.386576 4.457780 1.091403 16 17 18 19 20 16 C 0.000000 17 O 1.414525 0.000000 18 C 2.280346 1.411366 0.000000 19 C 2.322694 2.357377 1.485506 0.000000 20 O 1.212688 2.247301 3.407963 3.519875 0.000000 21 O 3.414749 2.252249 1.216466 2.483021 4.456420 22 H 3.389184 3.386741 2.268401 1.091460 4.567905 23 H 2.299629 3.405416 3.385052 2.232330 2.959569 21 22 23 21 O 0.000000 22 H 2.910218 0.000000 23 H 4.562058 2.743502 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 1.488001 1.306445 0.076859 2 6 0 2.296135 0.600303 -0.810635 3 6 0 2.187591 -0.813879 -0.849545 4 6 0 1.345206 -1.454951 0.058336 5 6 0 1.215241 -0.813302 1.434956 6 6 0 1.364557 0.722287 1.479634 7 1 0 1.510067 2.408782 0.086906 8 1 0 2.993909 1.098402 -1.498718 9 1 0 2.742234 -1.364005 -1.623101 10 1 0 1.209784 -2.547189 0.009911 11 1 0 2.025212 -1.128958 2.150891 12 1 0 0.249953 -1.210930 1.859499 13 1 0 2.036113 1.143762 2.265978 14 1 0 0.327409 1.083777 1.736199 15 6 0 -0.619000 -0.744003 -1.178068 16 6 0 -1.629368 -1.062489 -0.133335 17 8 0 -2.056524 0.141091 0.474786 18 6 0 -1.425269 1.207717 -0.200331 19 6 0 -0.497360 0.651171 -1.218155 20 8 0 -2.130156 -2.094674 0.259625 21 8 0 -1.722462 2.341068 0.126747 22 1 0 0.021463 1.277419 -1.946111 23 1 0 -0.197421 -1.456741 -1.889008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1638286 0.8086839 0.6426939 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.3460356096 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.270818148833E-01 A.U. after 13 cycles Convg = 0.2509D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.72D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.38D-02 Max=4.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.64D-03 Max=1.25D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.89D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=3.89D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.27D-05 Max=7.29D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.23D-05 Max=1.18D-04 LinEq1: Iter= 7 NonCon= 71 RMS=2.22D-06 Max=1.39D-05 LinEq1: Iter= 8 NonCon= 29 RMS=3.15D-07 Max=2.28D-06 LinEq1: Iter= 9 NonCon= 3 RMS=6.14D-08 Max=7.81D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.52D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.97D-09 Max=2.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 98.32 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 0.038230733 -0.009930016 0.070607169 2 6 -0.027810732 0.016756113 -0.002686546 3 6 -0.030145819 -0.022466854 0.002791280 4 6 0.029950385 0.026500909 0.050219464 5 6 0.010850608 0.002807890 -0.005276034 6 6 -0.015826702 -0.013777682 -0.076382975 7 1 -0.001879894 -0.001461473 -0.011995366 8 1 -0.001320082 0.001697849 -0.010770713 9 1 -0.002031467 -0.001057369 -0.006187107 10 1 -0.004796849 0.003848681 -0.005959953 11 1 0.007387573 -0.014031889 -0.004861102 12 1 -0.000963090 0.010587952 0.001098397 13 1 0.014239002 -0.005810099 -0.003263478 14 1 -0.012064426 0.003562879 0.006520549 15 6 0.004747934 0.045539559 -0.003395606 16 6 0.009704009 0.010781078 0.003212800 17 8 0.001672620 -0.000964332 -0.002829609 18 6 0.004437300 -0.004828413 0.002724547 19 6 -0.001788983 -0.038284725 -0.005445764 20 8 -0.009635251 -0.009930022 0.000138463 21 8 -0.006586255 0.003651625 0.000234010 22 1 -0.001740816 -0.001820253 0.000864475 23 1 -0.004629798 -0.001371408 0.000643098 ------------------------------------------------------------------- Cartesian Forces: Max 0.076382975 RMS 0.019023443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036695699 RMS 0.005188590 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00509 -0.00007 0.00044 0.00098 0.00247 Eigenvalues --- 0.00314 0.00449 0.00509 0.00810 0.00910 Eigenvalues --- 0.01002 0.01044 0.01349 0.01402 0.01612 Eigenvalues --- 0.01639 0.01782 0.01988 0.02136 0.02184 Eigenvalues --- 0.02406 0.02492 0.02565 0.02746 0.02980 Eigenvalues --- 0.03055 0.03402 0.03560 0.03791 0.04180 Eigenvalues --- 0.04325 0.05176 0.07059 0.07724 0.09693 Eigenvalues --- 0.09904 0.10817 0.11096 0.12190 0.16022 Eigenvalues --- 0.16489 0.20802 0.21197 0.23879 0.25486 Eigenvalues --- 0.26518 0.27561 0.28671 0.32508 0.33784 Eigenvalues --- 0.34968 0.35398 0.35709 0.35973 0.36164 Eigenvalues --- 0.36927 0.37254 0.44277 0.48903 0.51701 Eigenvalues --- 0.59950 0.77205 0.888081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R34 R35 D104 R22 R15 1 0.47385 0.41596 -0.14584 0.14519 0.14446 D105 D7 D6 D101 D100 1 0.14418 0.14111 0.14001 -0.13435 -0.13166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03060 -0.04670 0.01688 -0.00509 2 R2 0.00847 -0.01110 -0.00007 -0.00007 3 R3 0.00323 0.00039 -0.00107 0.00044 4 R4 -0.03635 0.04315 -0.00391 0.00098 5 R5 0.00019 0.00070 0.00031 0.00247 6 R6 0.03853 -0.04504 0.00115 0.00314 7 R7 0.00016 0.00095 -0.00219 0.00449 8 R8 0.01937 -0.00815 0.00254 0.00509 9 R9 0.00346 -0.00054 0.00226 0.00810 10 R10 0.00937 -0.00087 -0.00216 0.00910 11 R11 -0.00393 -0.00015 0.00406 0.01002 12 R12 -0.00081 0.00344 -0.00024 0.01044 13 R13 -0.00145 -0.00007 -0.00086 0.01349 14 R14 -0.00700 0.00159 -0.00032 0.01402 15 R15 -0.12848 0.14446 0.00973 0.01612 16 R16 -0.16454 0.10442 -0.00061 0.01639 17 R17 0.00508 0.08531 0.01027 0.01782 18 R18 -0.11358 0.10932 -0.00261 0.01988 19 R19 -0.01636 0.05826 0.00339 0.02136 20 R20 -0.09085 0.05666 -0.00265 0.02184 21 R21 -0.05308 0.09291 0.00208 0.02406 22 R22 -0.16146 0.14519 0.00192 0.02492 23 R23 0.07019 0.00559 0.01368 0.02565 24 R24 0.06929 0.04329 -0.02356 0.02746 25 R25 0.00122 0.00828 -0.00183 0.02980 26 R26 0.04438 -0.04481 -0.01666 0.03055 27 R27 0.00650 -0.00017 -0.00225 0.03402 28 R28 0.01582 -0.00069 -0.01159 0.03560 29 R29 -0.02120 -0.00256 0.00904 0.03791 30 R30 0.00496 -0.00059 0.00487 0.04180 31 R31 -0.01377 0.00870 0.01837 0.04325 32 R32 -0.00950 -0.00256 0.00606 0.05176 33 R33 0.00648 -0.00014 -0.00398 0.07059 34 R34 -0.41373 0.47385 0.01844 0.07724 35 R35 -0.41570 0.41596 0.00422 0.09693 36 A1 -0.02570 0.04723 0.00200 0.09904 37 A2 -0.01651 0.01589 0.00099 0.10817 38 A3 -0.00832 -0.00200 0.00234 0.11096 39 A4 -0.01400 0.01792 -0.00421 0.12190 40 A5 0.00184 0.00592 0.00606 0.16022 41 A6 0.01223 -0.02360 0.00010 0.16489 42 A7 -0.00613 0.01861 0.01434 0.20802 43 A8 0.00821 -0.02452 -0.00679 0.21197 44 A9 -0.00196 0.00650 0.00124 0.23879 45 A10 -0.02257 0.03595 -0.00318 0.25486 46 A11 -0.01524 0.01484 0.01324 0.26518 47 A12 -0.00764 -0.00121 0.00114 0.27561 48 A13 -0.02284 0.01311 0.01402 0.28671 49 A14 -0.00825 0.00038 -0.01062 0.32508 50 A15 0.01675 -0.00800 -0.01208 0.33784 51 A16 0.02095 -0.00107 0.00304 0.34968 52 A17 -0.01311 -0.00762 0.00708 0.35398 53 A18 0.00758 0.00302 -0.00152 0.35709 54 A19 -0.00434 0.02273 0.00635 0.35973 55 A20 -0.01401 -0.00748 0.00274 0.36164 56 A21 0.02062 -0.01104 -0.00317 0.36927 57 A22 -0.01371 -0.00329 -0.00034 0.37254 58 A23 0.02080 -0.01455 0.01813 0.44277 59 A24 0.00390 0.00919 0.00797 0.48903 60 A25 -0.03204 0.05385 0.00318 0.51701 61 A26 -0.01829 0.04066 -0.05229 0.59950 62 A27 -0.04453 0.04845 0.01857 0.77205 63 A28 0.01568 -0.01291 0.00946 0.88808 64 A29 -0.09237 0.09213 0.000001000.00000 65 A30 -0.07214 0.07503 0.000001000.00000 66 A31 -0.07374 0.07441 0.000001000.00000 67 A32 -0.07455 0.07684 0.000001000.00000 68 A33 -0.08908 0.09015 0.000001000.00000 69 A34 -0.05753 0.05912 0.000001000.00000 70 A35 -0.07086 0.05677 0.000001000.00000 71 A36 0.01448 -0.01311 0.000001000.00000 72 A37 0.02127 -0.01799 0.000001000.00000 73 A38 -0.00986 -0.00020 0.000001000.00000 74 A39 0.01221 -0.02260 0.000001000.00000 75 A40 0.00836 -0.00899 0.000001000.00000 76 A41 0.01156 -0.01352 0.000001000.00000 77 A42 0.00322 -0.01164 0.000001000.00000 78 A43 0.01775 -0.01699 0.000001000.00000 79 A44 -0.01399 0.00426 0.000001000.00000 80 A45 0.00803 -0.00711 0.000001000.00000 81 A46 -0.00827 -0.00149 0.000001000.00000 82 A47 -0.00386 -0.00891 0.000001000.00000 83 A48 0.00136 -0.01538 0.000001000.00000 84 A49 -0.01026 -0.00297 0.000001000.00000 85 A50 0.08791 -0.10852 0.000001000.00000 86 A51 -0.00751 0.00633 0.000001000.00000 87 A52 0.05044 0.00389 0.000001000.00000 88 A53 -0.06829 0.01425 0.000001000.00000 89 A54 0.00681 -0.01635 0.000001000.00000 90 A55 -0.04444 0.02183 0.000001000.00000 91 A56 -0.00688 -0.00425 0.000001000.00000 92 A57 -0.01350 -0.00010 0.000001000.00000 93 A58 0.02035 0.00447 0.000001000.00000 94 A59 0.02360 -0.02053 0.000001000.00000 95 A60 0.02776 -0.00212 0.000001000.00000 96 A61 0.00848 -0.00284 0.000001000.00000 97 A62 -0.00408 -0.00454 0.000001000.00000 98 A63 0.02937 0.00475 0.000001000.00000 99 A64 -0.02528 -0.00018 0.000001000.00000 100 A65 0.07851 -0.09558 0.000001000.00000 101 A66 0.00361 0.00644 0.000001000.00000 102 A67 -0.01585 0.02422 0.000001000.00000 103 A68 -0.01148 -0.00782 0.000001000.00000 104 A69 -0.00633 -0.00334 0.000001000.00000 105 A70 0.04317 -0.07823 0.000001000.00000 106 A71 0.01567 -0.04836 0.000001000.00000 107 A72 0.01622 0.03574 0.000001000.00000 108 A73 0.04369 -0.06406 0.000001000.00000 109 A74 0.01653 -0.02118 0.000001000.00000 110 A75 0.02739 -0.01019 0.000001000.00000 111 A76 0.05613 -0.03043 0.000001000.00000 112 A77 0.02184 -0.02764 0.000001000.00000 113 A78 0.06064 -0.06968 0.000001000.00000 114 A79 0.00932 -0.00018 0.000001000.00000 115 A80 0.05921 -0.04359 0.000001000.00000 116 A81 0.05804 -0.07868 0.000001000.00000 117 D1 0.06672 -0.12081 0.000001000.00000 118 D2 0.06996 -0.11152 0.000001000.00000 119 D3 -0.01096 -0.03122 0.000001000.00000 120 D4 -0.00772 -0.02193 0.000001000.00000 121 D5 -0.07055 0.12665 0.000001000.00000 122 D6 -0.11402 0.14001 0.000001000.00000 123 D7 -0.10203 0.14111 0.000001000.00000 124 D8 0.00359 0.03898 0.000001000.00000 125 D9 -0.03987 0.05234 0.000001000.00000 126 D10 -0.02789 0.05344 0.000001000.00000 127 D11 0.01436 -0.01111 0.000001000.00000 128 D12 0.01762 0.00454 0.000001000.00000 129 D13 0.01139 -0.02052 0.000001000.00000 130 D14 0.01465 -0.00487 0.000001000.00000 131 D15 -0.08870 0.12489 0.000001000.00000 132 D16 0.00482 0.02560 0.000001000.00000 133 D17 -0.09232 0.10941 0.000001000.00000 134 D18 0.00120 0.01012 0.000001000.00000 135 D19 0.07517 -0.10488 0.000001000.00000 136 D20 0.07001 -0.11314 0.000001000.00000 137 D21 0.05493 -0.11210 0.000001000.00000 138 D22 -0.01707 -0.00480 0.000001000.00000 139 D23 -0.02223 -0.01305 0.000001000.00000 140 D24 -0.03730 -0.01201 0.000001000.00000 141 D25 0.00001 -0.01880 0.000001000.00000 142 D26 0.04359 -0.03024 0.000001000.00000 143 D27 0.03163 -0.02993 0.000001000.00000 144 D28 -0.00790 -0.01196 0.000001000.00000 145 D29 0.03568 -0.02340 0.000001000.00000 146 D30 0.02372 -0.02309 0.000001000.00000 147 D31 0.00804 -0.01221 0.000001000.00000 148 D32 0.05162 -0.02366 0.000001000.00000 149 D33 0.03965 -0.02335 0.000001000.00000 150 D34 0.04805 -0.02634 0.000001000.00000 151 D35 0.03450 -0.02453 0.000001000.00000 152 D36 0.05132 -0.02388 0.000001000.00000 153 D37 0.02203 -0.02113 0.000001000.00000 154 D38 0.00848 -0.01931 0.000001000.00000 155 D39 0.02530 -0.01867 0.000001000.00000 156 D40 0.04553 -0.02428 0.000001000.00000 157 D41 0.03198 -0.02247 0.000001000.00000 158 D42 0.04880 -0.02182 0.000001000.00000 159 D43 -0.00052 0.02613 0.000001000.00000 160 D44 -0.01461 0.03812 0.000001000.00000 161 D45 -0.02123 0.04912 0.000001000.00000 162 D46 -0.00571 0.02900 0.000001000.00000 163 D47 -0.01626 0.04226 0.000001000.00000 164 D48 -0.03495 0.04768 0.000001000.00000 165 D49 0.03217 -0.00236 0.000001000.00000 166 D50 -0.00900 0.00985 0.000001000.00000 167 D51 -0.02309 0.02183 0.000001000.00000 168 D52 -0.02972 0.03284 0.000001000.00000 169 D53 -0.01419 0.01271 0.000001000.00000 170 D54 -0.02474 0.02598 0.000001000.00000 171 D55 -0.04343 0.03140 0.000001000.00000 172 D56 0.02369 -0.01865 0.000001000.00000 173 D57 -0.00561 0.01649 0.000001000.00000 174 D58 -0.01970 0.02847 0.000001000.00000 175 D59 -0.02632 0.03948 0.000001000.00000 176 D60 -0.01080 0.01935 0.000001000.00000 177 D61 -0.02135 0.03262 0.000001000.00000 178 D62 -0.04004 0.03804 0.000001000.00000 179 D63 0.02708 -0.01201 0.000001000.00000 180 D64 -0.02532 0.00915 0.000001000.00000 181 D65 -0.02707 0.00816 0.000001000.00000 182 D66 -0.03471 0.03095 0.000001000.00000 183 D67 -0.02769 0.03652 0.000001000.00000 184 D68 0.01581 -0.00200 0.000001000.00000 185 D69 0.02283 0.00357 0.000001000.00000 186 D70 -0.01965 -0.00297 0.000001000.00000 187 D71 0.01581 -0.00245 0.000001000.00000 188 D72 -0.12231 0.03300 0.000001000.00000 189 D73 -0.14102 0.05413 0.000001000.00000 190 D74 -0.13925 0.04973 0.000001000.00000 191 D75 -0.17543 0.07279 0.000001000.00000 192 D76 -0.14490 0.04483 0.000001000.00000 193 D77 0.03915 -0.04193 0.000001000.00000 194 D78 0.00477 -0.00715 0.000001000.00000 195 D79 -0.00847 0.00281 0.000001000.00000 196 D80 -0.00751 -0.01113 0.000001000.00000 197 D81 0.02211 -0.02769 0.000001000.00000 198 D82 -0.01688 0.01437 0.000001000.00000 199 D83 -0.00671 0.00363 0.000001000.00000 200 D84 0.02084 -0.00300 0.000001000.00000 201 D85 -0.02189 -0.00385 0.000001000.00000 202 D86 -0.06402 0.05845 0.000001000.00000 203 D87 -0.05410 0.04449 0.000001000.00000 204 D88 -0.04446 0.04029 0.000001000.00000 205 D89 -0.06008 0.05049 0.000001000.00000 206 D90 -0.04638 0.03239 0.000001000.00000 207 D91 0.05959 -0.05332 0.000001000.00000 208 D92 -0.03685 0.02944 0.000001000.00000 209 D93 0.03031 -0.00648 0.000001000.00000 210 D94 0.00903 0.00016 0.000001000.00000 211 D95 -0.01152 0.01347 0.000001000.00000 212 D96 -0.00350 -0.00575 0.000001000.00000 213 D97 -0.01172 0.01414 0.000001000.00000 214 D98 -0.05226 0.01146 0.000001000.00000 215 D99 -0.05446 0.02353 0.000001000.00000 216 D100 0.14618 -0.13166 0.000001000.00000 217 D101 0.10563 -0.13435 0.000001000.00000 218 D102 0.10343 -0.12228 0.000001000.00000 219 D103 0.00106 -0.00272 0.000001000.00000 220 D104 0.15185 -0.14584 0.000001000.00000 221 D105 -0.14417 0.14418 0.000001000.00000 222 D106 0.00662 0.00106 0.000001000.00000 223 D107 0.08425 -0.01598 0.000001000.00000 224 D108 0.08628 -0.02580 0.000001000.00000 225 D109 -0.06932 0.03408 0.000001000.00000 226 D110 -0.06797 0.03826 0.000001000.00000 227 D111 -0.08355 0.01426 0.000001000.00000 228 D112 -0.08220 0.01844 0.000001000.00000 229 D113 0.05081 -0.00689 0.000001000.00000 230 D114 -0.08854 0.12858 0.000001000.00000 231 D115 0.04886 -0.01200 0.000001000.00000 232 D116 -0.09049 0.12348 0.000001000.00000 233 D117 0.03121 -0.03406 0.000001000.00000 234 D118 0.03445 -0.02477 0.000001000.00000 235 D119 -0.02137 0.02681 0.000001000.00000 236 D120 -0.06483 0.04017 0.000001000.00000 237 D121 -0.05284 0.04127 0.000001000.00000 238 D122 -0.01306 0.02083 0.000001000.00000 239 D123 0.01446 0.01139 0.000001000.00000 240 D124 -0.01290 0.01743 0.000001000.00000 241 D125 -0.00452 0.00808 0.000001000.00000 242 D126 0.02300 -0.00135 0.000001000.00000 243 D127 -0.00435 0.00468 0.000001000.00000 244 D128 -0.01248 0.01672 0.000001000.00000 245 D129 0.01503 0.00729 0.000001000.00000 246 D130 -0.01232 0.01332 0.000001000.00000 247 D131 -0.05096 0.07356 0.000001000.00000 248 D132 -0.05458 0.05808 0.000001000.00000 249 D133 0.02293 -0.03103 0.000001000.00000 250 D134 0.01778 -0.03928 0.000001000.00000 251 D135 0.00270 -0.03824 0.000001000.00000 252 D136 -0.01329 0.01404 0.000001000.00000 253 D137 0.00077 0.00525 0.000001000.00000 254 D138 -0.05993 0.00897 0.000001000.00000 255 D139 -0.01991 0.02728 0.000001000.00000 256 D140 -0.00585 0.01849 0.000001000.00000 257 D141 -0.06654 0.02220 0.000001000.00000 258 D142 -0.01051 0.01379 0.000001000.00000 259 D143 0.00355 0.00500 0.000001000.00000 260 D144 -0.05715 0.00872 0.000001000.00000 261 D145 -0.01049 -0.02759 0.000001000.00000 262 D146 -0.01268 -0.01552 0.000001000.00000 263 D147 0.00523 -0.00768 0.000001000.00000 264 D148 -0.06587 0.03863 0.000001000.00000 265 D149 0.08492 -0.10449 0.000001000.00000 266 D150 0.07216 -0.04902 0.000001000.00000 267 D151 -0.07306 0.09788 0.000001000.00000 268 D152 0.01955 0.00754 0.000001000.00000 269 D153 0.01760 0.00244 0.000001000.00000 RFO step: Lambda0=1.452518639D-02 Lambda=-4.02573226D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.01274207 RMS(Int)= 0.00023273 Iteration 2 RMS(Cart)= 0.00016079 RMS(Int)= 0.00016031 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63165 -0.03293 0.00000 -0.00722 -0.00719 2.62446 R2 2.88099 -0.01876 0.00000 -0.01519 -0.01514 2.86584 R3 2.08362 -0.00123 0.00000 0.00006 0.00006 2.08368 R4 2.68129 0.00398 0.00000 -0.00051 -0.00065 2.68064 R5 2.07737 -0.00036 0.00000 -0.00034 -0.00034 2.07702 R6 2.63536 -0.03670 0.00000 -0.00906 -0.00922 2.62614 R7 2.07754 -0.00057 0.00000 -0.00040 -0.00040 2.07714 R8 2.88063 -0.02396 0.00000 -0.01812 -0.01828 2.86235 R9 2.08185 -0.00323 0.00000 0.00003 0.00003 2.08188 R10 2.91675 -0.00777 0.00000 -0.00764 -0.00754 2.90921 R11 2.12815 -0.00088 0.00000 0.00074 0.00074 2.12889 R12 2.12972 0.00150 0.00000 -0.00072 -0.00079 2.12892 R13 2.11021 -0.00672 0.00000 -0.00088 -0.00088 2.10934 R14 2.13144 -0.00179 0.00000 -0.00028 -0.00002 2.13142 R15 5.18394 -0.00120 0.00000 -0.04764 -0.04767 5.13627 R16 5.68969 0.00011 0.00000 -0.03088 -0.03112 5.65857 R17 5.67092 0.00194 0.00000 -0.02591 -0.02587 5.64505 R18 6.74222 -0.01159 0.00000 -0.04770 -0.04741 6.69482 R19 6.52724 -0.00669 0.00000 -0.03062 -0.03054 6.49670 R20 5.39912 -0.00018 0.00000 -0.02417 -0.02401 5.37510 R21 4.94133 -0.00242 0.00000 -0.03816 -0.03797 4.90337 R22 5.85376 -0.00247 0.00000 -0.04899 -0.04870 5.80506 R23 8.08892 -0.00020 0.00000 -0.01305 -0.01309 8.07583 R24 5.46817 -0.00051 0.00000 -0.02186 -0.02179 5.44638 R25 2.81166 0.00056 0.00000 -0.00032 -0.00045 2.81120 R26 2.64758 -0.02897 0.00000 -0.00819 -0.00829 2.63929 R27 2.06245 -0.00273 0.00000 -0.00063 -0.00063 2.06182 R28 2.67306 -0.00350 0.00000 -0.00125 -0.00141 2.67165 R29 2.29165 0.01046 0.00000 0.00335 0.00336 2.29501 R30 2.66710 -0.00297 0.00000 -0.00003 -0.00035 2.66674 R31 2.80720 0.00369 0.00000 0.00147 0.00147 2.80867 R32 2.29879 0.00697 0.00000 0.00167 0.00145 2.30023 R33 2.06256 -0.00258 0.00000 -0.00068 -0.00068 2.06188 R34 4.64738 0.00969 0.00000 -0.10225 -0.10259 4.54479 R35 4.58711 0.01134 0.00000 -0.07833 -0.07844 4.50867 A1 2.02537 0.00614 0.00000 0.00815 0.00830 2.03367 A2 2.09571 -0.00176 0.00000 -0.00305 -0.00320 2.09251 A3 1.95661 0.00342 0.00000 0.01174 0.01136 1.96797 A4 2.06971 -0.00081 0.00000 -0.00522 -0.00519 2.06452 A5 2.13825 -0.00161 0.00000 -0.00185 -0.00190 2.13636 A6 2.07488 0.00239 0.00000 0.00679 0.00674 2.08162 A7 2.07891 0.00026 0.00000 -0.00626 -0.00642 2.07248 A8 2.07081 0.00197 0.00000 0.00712 0.00714 2.07795 A9 2.13268 -0.00230 0.00000 -0.00140 -0.00136 2.13132 A10 2.03299 0.00714 0.00000 0.00872 0.00876 2.04176 A11 2.09600 -0.00155 0.00000 -0.00284 -0.00283 2.09318 A12 2.03369 -0.00178 0.00000 -0.00164 -0.00175 2.03194 A13 2.02269 -0.00238 0.00000 -0.00712 -0.00692 2.01578 A14 1.97666 -0.00706 0.00000 -0.02237 -0.02241 1.95425 A15 1.83869 0.00564 0.00000 0.01859 0.01857 1.85726 A16 1.76285 0.00686 0.00000 0.02054 0.02050 1.78335 A17 2.00752 -0.00277 0.00000 -0.01014 -0.01022 1.99730 A18 1.85215 -0.00098 0.00000 -0.00163 -0.00149 1.85066 A19 1.94165 0.00027 0.00000 0.00208 0.00164 1.94329 A20 2.04274 -0.00546 0.00000 -0.02206 -0.02246 2.02028 A21 1.73245 0.00799 0.00000 0.03037 0.03032 1.76277 A22 2.04212 -0.00276 0.00000 -0.01320 -0.01346 2.02867 A23 1.80954 0.00438 0.00000 0.01623 0.01591 1.82546 A24 1.84611 -0.00093 0.00000 0.00093 0.00131 1.84742 A25 1.86923 -0.00147 0.00000 -0.01533 -0.01539 1.85385 A26 1.90123 0.00033 0.00000 -0.00725 -0.00725 1.89398 A27 2.19247 -0.00010 0.00000 -0.01519 -0.01527 2.17719 A28 0.76623 0.00013 0.00000 0.00346 0.00347 0.76971 A29 1.46452 -0.00424 0.00000 -0.03920 -0.03909 1.42543 A30 1.77079 -0.00382 0.00000 -0.03328 -0.03316 1.73763 A31 2.16648 -0.00367 0.00000 -0.03265 -0.03259 2.13389 A32 2.05226 -0.00409 0.00000 -0.03359 -0.03354 2.01872 A33 1.55392 -0.00505 0.00000 -0.03887 -0.03880 1.51512 A34 1.78389 -0.00316 0.00000 -0.02680 -0.02673 1.75716 A35 2.29714 -0.00180 0.00000 -0.02348 -0.02357 2.27358 A36 0.72124 0.00082 0.00000 0.00514 0.00511 0.72635 A37 0.70987 -0.00142 0.00000 0.00542 0.00539 0.71526 A38 0.61899 0.00205 0.00000 0.00238 0.00234 0.62133 A39 1.13775 -0.00007 0.00000 0.00784 0.00776 1.14551 A40 0.72104 -0.00145 0.00000 0.00388 0.00379 0.72483 A41 0.71693 -0.00247 0.00000 0.00373 0.00368 0.72061 A42 1.12366 -0.00017 0.00000 0.00508 0.00492 1.12859 A43 0.81025 -0.00020 0.00000 0.00580 0.00576 0.81602 A44 0.50256 0.00031 0.00000 -0.00047 -0.00048 0.50208 A45 0.80475 -0.00004 0.00000 0.00254 0.00239 0.80713 A46 0.92090 -0.00041 0.00000 0.00200 0.00191 0.92280 A47 0.94522 -0.00129 0.00000 0.00301 0.00295 0.94817 A48 0.85210 0.00307 0.00000 0.00789 0.00788 0.85998 A49 1.29122 0.00047 0.00000 0.00240 0.00223 1.29345 A50 2.44054 -0.00101 0.00000 0.03506 0.03513 2.47568 A51 1.86733 0.00283 0.00000 0.00180 0.00173 1.86906 A52 2.18942 -0.00149 0.00000 -0.00603 -0.00678 2.18263 A53 2.21197 -0.00137 0.00000 -0.00341 -0.00358 2.20839 A54 0.72623 -0.00011 0.00000 0.00453 0.00444 0.73067 A55 1.62729 -0.00101 0.00000 -0.00707 -0.00705 1.62024 A56 1.90160 -0.00014 0.00000 -0.00100 -0.00090 1.90070 A57 2.33250 0.00339 0.00000 0.00459 0.00446 2.33695 A58 2.04903 -0.00324 0.00000 -0.00366 -0.00365 2.04538 A59 0.80366 -0.00092 0.00000 0.00457 0.00450 0.80816 A60 1.78926 -0.00233 0.00000 -0.00262 -0.00266 1.78659 A61 1.87793 -0.00403 0.00000 -0.00010 -0.00017 1.87776 A62 1.90074 -0.00183 0.00000 -0.00141 -0.00132 1.89941 A63 2.05581 -0.00287 0.00000 -0.00521 -0.00541 2.05039 A64 2.32661 0.00471 0.00000 0.00659 0.00671 2.33332 A65 2.01463 -0.00122 0.00000 0.02948 0.02949 2.04412 A66 1.87470 0.00318 0.00000 0.00068 0.00062 1.87532 A67 2.25457 -0.00195 0.00000 -0.00730 -0.00774 2.24683 A68 2.13997 -0.00120 0.00000 -0.00019 -0.00052 2.13945 A69 0.53955 -0.00074 0.00000 0.00065 0.00055 0.54010 A70 1.56858 -0.00404 0.00000 0.01190 0.01194 1.58052 A71 1.89342 -0.00419 0.00000 -0.01068 -0.01062 1.88280 A72 1.86224 -0.00375 0.00000 -0.02712 -0.02718 1.83506 A73 1.59335 -0.00437 0.00000 0.00575 0.00575 1.59911 A74 1.84181 -0.00049 0.00000 -0.00914 -0.00917 1.83264 A75 1.74013 -0.00243 0.00000 -0.00471 -0.00466 1.73547 A76 1.70031 -0.00084 0.00000 0.00988 0.00981 1.71012 A77 1.80902 -0.00143 0.00000 0.00903 0.00910 1.81812 A78 1.39790 0.00168 0.00000 0.02035 0.02033 1.41823 A79 1.89690 -0.00030 0.00000 -0.00340 -0.00343 1.89347 A80 1.61446 -0.00039 0.00000 0.01813 0.01820 1.63266 A81 1.38430 0.00001 0.00000 0.02166 0.02169 1.40599 D1 0.75797 -0.01005 0.00000 -0.00824 -0.00808 0.74988 D2 -2.41233 -0.01153 0.00000 -0.01969 -0.01956 -2.43189 D3 -3.08024 0.00288 0.00000 0.02125 0.02124 -3.05900 D4 0.03265 0.00140 0.00000 0.00981 0.00976 0.04241 D5 -0.72656 0.01073 0.00000 0.00706 0.00708 -0.71948 D6 1.68545 0.00031 0.00000 -0.03716 -0.03692 1.64854 D7 -2.62361 0.00204 0.00000 -0.02581 -0.02581 -2.64942 D8 3.05766 0.00096 0.00000 -0.01444 -0.01458 3.04308 D9 -0.81352 -0.00946 0.00000 -0.05866 -0.05857 -0.87209 D10 1.16060 -0.00773 0.00000 -0.04731 -0.04747 1.11313 D11 -0.07336 0.00113 0.00000 0.00861 0.00854 -0.06482 D12 3.02654 -0.00095 0.00000 -0.00578 -0.00591 3.02063 D13 3.09587 0.00262 0.00000 0.01977 0.01978 3.11566 D14 -0.08741 0.00053 0.00000 0.00538 0.00534 -0.08207 D15 -0.57856 0.00441 0.00000 -0.01228 -0.01232 -0.59088 D16 3.08808 -0.00280 0.00000 -0.02041 -0.02040 3.06768 D17 2.60627 0.00647 0.00000 0.00245 0.00238 2.60865 D18 -0.01028 -0.00075 0.00000 -0.00568 -0.00570 -0.01598 D19 0.53758 -0.00295 0.00000 0.01459 0.01469 0.55227 D20 -1.48828 -0.00502 0.00000 0.00932 0.00924 -1.47903 D21 2.77814 -0.00367 0.00000 0.01140 0.01146 2.78960 D22 -3.11003 0.00394 0.00000 0.02191 0.02200 -3.08803 D23 1.14729 0.00188 0.00000 0.01664 0.01656 1.16385 D24 -0.86948 0.00322 0.00000 0.01872 0.01877 -0.85070 D25 0.09337 -0.00447 0.00000 -0.01111 -0.01109 0.08228 D26 -2.31892 0.00717 0.00000 0.03714 0.03719 -2.28173 D27 1.94002 0.00674 0.00000 0.03171 0.03181 1.97183 D28 2.23635 -0.00968 0.00000 -0.02824 -0.02827 2.20808 D29 -0.17594 0.00196 0.00000 0.02001 0.02001 -0.15593 D30 -2.20018 0.00153 0.00000 0.01459 0.01463 -2.18555 D31 -2.06134 -0.00791 0.00000 -0.02217 -0.02222 -2.08355 D32 1.80956 0.00373 0.00000 0.02608 0.02607 1.83563 D33 -0.21468 0.00330 0.00000 0.02066 0.02068 -0.19400 D34 -0.78394 -0.00102 0.00000 0.00265 0.00255 -0.78139 D35 -1.29672 -0.00009 0.00000 0.00218 0.00212 -1.29459 D36 -0.48922 0.00032 0.00000 0.00489 0.00483 -0.48439 D37 1.46565 -0.00155 0.00000 0.00110 0.00111 1.46676 D38 0.95287 -0.00062 0.00000 0.00062 0.00068 0.95355 D39 1.76037 -0.00022 0.00000 0.00334 0.00338 1.76375 D40 -2.88470 0.00477 0.00000 0.01995 0.01990 -2.86480 D41 2.88571 0.00570 0.00000 0.01947 0.01947 2.90518 D42 -2.58998 0.00611 0.00000 0.02219 0.02217 -2.56781 D43 1.01629 0.00049 0.00000 0.00401 0.00439 1.02067 D44 1.31361 0.00106 0.00000 0.00127 0.00174 1.31536 D45 1.19142 0.00153 0.00000 -0.00338 -0.00289 1.18853 D46 0.60427 0.00370 0.00000 0.00559 0.00565 0.60992 D47 0.62588 0.00434 0.00000 0.00144 0.00153 0.62741 D48 1.54961 0.00214 0.00000 -0.00152 -0.00101 1.54860 D49 0.16532 0.00434 0.00000 0.01963 0.01940 0.18472 D50 -0.98531 -0.00382 0.00000 -0.01335 -0.01340 -0.99872 D51 -0.68799 -0.00324 0.00000 -0.01609 -0.01605 -0.70404 D52 -0.81018 -0.00277 0.00000 -0.02074 -0.02068 -0.83086 D53 -1.39733 -0.00060 0.00000 -0.01176 -0.01214 -1.40947 D54 -1.37572 0.00004 0.00000 -0.01591 -0.01626 -1.39198 D55 -0.45199 -0.00216 0.00000 -0.01887 -0.01880 -0.47079 D56 -1.83628 0.00004 0.00000 0.00228 0.00161 -1.83468 D57 3.13947 -0.00241 0.00000 -0.00682 -0.00664 3.13283 D58 -2.84639 -0.00183 0.00000 -0.00956 -0.00928 -2.85567 D59 -2.96858 -0.00137 0.00000 -0.01421 -0.01391 -2.98250 D60 2.72745 0.00081 0.00000 -0.00524 -0.00537 2.72208 D61 2.74906 0.00144 0.00000 -0.00939 -0.00949 2.73957 D62 -2.61039 -0.00075 0.00000 -0.01235 -0.01203 -2.62243 D63 2.28850 0.00145 0.00000 0.00880 0.00837 2.29688 D64 -1.11264 -0.00137 0.00000 -0.01238 -0.01235 -1.12499 D65 0.18341 -0.00347 0.00000 -0.01364 -0.01356 0.16985 D66 -0.86910 -0.00176 0.00000 -0.01727 -0.01733 -0.88642 D67 -0.22454 -0.00048 0.00000 -0.01865 -0.01868 -0.24322 D68 -3.00026 -0.00124 0.00000 -0.00153 -0.00151 -3.00177 D69 -2.35570 0.00004 0.00000 -0.00291 -0.00287 -2.35857 D70 -1.26900 -0.00191 0.00000 -0.01004 -0.00998 -1.27898 D71 0.13213 -0.00111 0.00000 -0.00137 -0.00134 0.13080 D72 0.17482 0.00023 0.00000 -0.00540 -0.00551 0.16932 D73 -2.74657 0.00190 0.00000 -0.01110 -0.01135 -2.75792 D74 2.74051 0.00255 0.00000 -0.01034 -0.01052 2.72999 D75 -1.93850 0.00126 0.00000 -0.01685 -0.01707 -1.95557 D76 2.64856 0.00162 0.00000 -0.00819 -0.00830 2.64026 D77 1.03276 0.00117 0.00000 0.01472 0.01471 1.04747 D78 3.11003 -0.00011 0.00000 0.00010 0.00013 3.11016 D79 2.34183 -0.00347 0.00000 -0.00449 -0.00453 2.33730 D80 -2.96633 0.00094 0.00000 0.00297 0.00305 -2.96328 D81 0.93411 0.00054 0.00000 0.01044 0.01025 0.94436 D82 1.19960 0.00176 0.00000 -0.00364 -0.00369 1.19591 D83 1.76655 -0.00421 0.00000 -0.00470 -0.00475 1.76180 D84 0.14265 -0.00126 0.00000 -0.00133 -0.00131 0.14134 D85 2.98431 0.00067 0.00000 0.00184 0.00187 2.98619 D86 -1.11475 0.00034 0.00000 -0.02163 -0.02183 -1.13658 D87 -3.01312 -0.00079 0.00000 -0.01499 -0.01526 -3.02839 D88 2.68578 -0.00101 0.00000 -0.01465 -0.01490 2.67088 D89 -2.96218 0.00020 0.00000 -0.01674 -0.01698 -2.97916 D90 1.56961 0.00088 0.00000 -0.01046 -0.01056 1.55905 D91 0.84784 0.00092 0.00000 0.01972 0.01963 0.86747 D92 1.90565 0.00000 0.00000 -0.01026 -0.01024 1.89540 D93 -2.94036 -0.00178 0.00000 -0.00139 -0.00136 -2.94172 D94 2.86385 -0.00185 0.00000 -0.00312 -0.00309 2.86076 D95 2.24009 -0.00356 0.00000 -0.00835 -0.00835 2.23174 D96 3.11945 -0.00032 0.00000 0.00054 0.00061 3.12006 D97 -1.56943 -0.00072 0.00000 -0.00383 -0.00377 -1.57320 D98 -0.04212 0.00007 0.00000 -0.00118 -0.00117 -0.04330 D99 3.08699 0.00067 0.00000 -0.00835 -0.00831 3.07869 D100 1.74441 -0.00050 0.00000 0.04144 0.04130 1.78571 D101 -3.01147 0.00029 0.00000 0.04408 0.04389 -2.96757 D102 0.11765 0.00089 0.00000 0.03692 0.03676 0.15441 D103 0.00230 -0.00002 0.00000 0.00100 0.00100 0.00330 D104 -2.96124 -0.00025 0.00000 0.04388 0.04370 -2.91754 D105 2.96876 -0.00025 0.00000 -0.04535 -0.04532 2.92343 D106 0.00522 -0.00048 0.00000 -0.00246 -0.00262 0.00260 D107 0.06584 -0.00034 0.00000 0.00081 0.00080 0.06664 D108 -3.06558 -0.00087 0.00000 0.00659 0.00652 -3.05906 D109 1.12064 -0.00109 0.00000 -0.00888 -0.00882 1.11183 D110 -2.02745 -0.00091 0.00000 -0.01211 -0.01207 -2.03952 D111 -0.06434 0.00038 0.00000 -0.00018 -0.00018 -0.06452 D112 3.07075 0.00055 0.00000 -0.00341 -0.00343 3.06732 D113 0.03832 -0.00007 0.00000 -0.00053 -0.00053 0.03779 D114 3.01619 0.00000 0.00000 -0.04086 -0.04093 2.97526 D115 -3.09536 -0.00023 0.00000 0.00346 0.00353 -3.09183 D116 -0.11750 -0.00016 0.00000 -0.03687 -0.03686 -0.15436 D117 -1.17234 -0.00434 0.00000 -0.00388 -0.00395 -1.17629 D118 1.94055 -0.00582 0.00000 -0.01532 -0.01543 1.92512 D119 1.00572 0.00619 0.00000 0.01875 0.01884 1.02456 D120 -2.86546 -0.00422 0.00000 -0.02547 -0.02515 -2.89061 D121 -0.89133 -0.00249 0.00000 -0.01411 -0.01405 -0.90538 D122 1.09297 0.00102 0.00000 -0.00362 -0.00360 1.08938 D123 3.00110 0.00422 0.00000 0.00332 0.00330 3.00440 D124 -1.13999 0.00308 0.00000 -0.00193 -0.00155 -1.14154 D125 -0.95833 -0.00331 0.00000 -0.01497 -0.01503 -0.97336 D126 0.94980 -0.00010 0.00000 -0.00803 -0.00813 0.94167 D127 3.09189 -0.00124 0.00000 -0.01328 -0.01298 3.07891 D128 -3.06960 -0.00294 0.00000 -0.00760 -0.00780 -3.07740 D129 -1.16147 0.00027 0.00000 -0.00066 -0.00090 -1.16237 D130 0.98063 -0.00088 0.00000 -0.00590 -0.00575 0.97487 D131 1.30786 0.00287 0.00000 -0.01794 -0.01799 1.28988 D132 -1.79050 0.00492 0.00000 -0.00322 -0.00329 -1.79378 D133 -1.19854 -0.00015 0.00000 0.00969 0.00985 -1.18869 D134 3.05879 -0.00221 0.00000 0.00442 0.00441 3.06319 D135 1.04202 -0.00087 0.00000 0.00650 0.00662 1.04864 D136 -2.90090 -0.00525 0.00000 -0.01566 -0.01574 -2.91665 D137 -0.98864 -0.00285 0.00000 -0.00874 -0.00875 -0.99739 D138 1.20386 -0.00390 0.00000 -0.00908 -0.00886 1.19501 D139 -0.84173 0.00075 0.00000 -0.00619 -0.00628 -0.84801 D140 1.07053 0.00315 0.00000 0.00073 0.00072 1.07125 D141 -3.02015 0.00210 0.00000 0.00038 0.00061 -3.01954 D142 1.27321 -0.00243 0.00000 -0.01338 -0.01346 1.25975 D143 -3.09771 -0.00002 0.00000 -0.00646 -0.00647 -3.10418 D144 -0.90520 -0.00108 0.00000 -0.00680 -0.00658 -0.91178 D145 1.82147 -0.00111 0.00000 0.01243 0.01255 1.83401 D146 -1.33260 -0.00051 0.00000 0.00527 0.00541 -1.32719 D147 -0.05755 0.00123 0.00000 0.00564 0.00567 -0.05188 D148 -1.78331 0.00053 0.00000 -0.01365 -0.01367 -1.79698 D149 1.53634 0.00030 0.00000 0.02923 0.02904 1.56538 D150 1.72806 0.00068 0.00000 0.02029 0.02034 1.74840 D151 -1.58867 0.00045 0.00000 -0.02605 -0.02598 -1.61465 D152 -1.88979 -0.00013 0.00000 -0.00341 -0.00346 -1.89325 D153 1.25971 -0.00030 0.00000 0.00059 0.00060 1.26031 Item Value Threshold Converged? Maximum Force 0.036696 0.000450 NO RMS Force 0.005189 0.000300 NO Maximum Displacement 0.078024 0.001800 NO RMS Displacement 0.012790 0.001200 NO Predicted change in Energy=-6.370879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.088457 4.591255 0.004257 2 6 0 6.309148 3.928936 -0.000649 3 6 0 6.304514 2.511082 -0.044255 4 6 0 5.085552 1.845109 -0.001150 5 6 0 3.986817 2.475767 0.829113 6 6 0 4.008170 4.013556 0.898200 7 1 0 5.060646 5.692603 -0.041178 8 1 0 7.269370 4.463675 -0.009382 9 1 0 7.257955 1.977548 -0.164585 10 1 0 5.054267 0.748688 -0.104057 11 1 0 4.061706 2.187988 1.915719 12 1 0 3.016863 2.039351 0.457753 13 1 0 3.930157 4.462820 1.917026 14 1 0 3.078071 4.335666 0.347460 15 6 0 4.591146 2.463448 -2.251855 16 6 0 3.150626 2.092086 -2.256440 17 8 0 2.373419 3.271440 -2.194467 18 6 0 3.259361 4.368890 -2.240736 19 6 0 4.655293 3.858608 -2.245102 20 8 0 2.553358 1.036407 -2.317640 21 8 0 2.771435 5.483412 -2.278402 22 1 0 5.515991 4.503366 -2.429465 23 1 0 5.416084 1.776288 -2.446076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388804 0.000000 3 C 2.410035 1.418533 0.000000 4 C 2.746153 2.416510 1.389693 0.000000 5 C 2.523745 2.862416 2.477042 1.514689 0.000000 6 C 1.516540 2.471759 2.901525 2.582972 1.539489 7 H 1.102635 2.161231 3.416035 3.847783 3.501221 8 H 2.184684 1.099113 2.178253 3.409695 3.928105 9 H 3.400984 2.176012 1.099176 2.182564 3.454851 10 H 3.844245 3.420438 2.161649 1.101684 2.234514 11 H 3.237839 3.428464 2.996010 2.200049 1.126560 12 H 3.318039 3.823585 3.359046 2.127862 1.126578 13 H 2.239830 3.101952 3.646022 3.444815 2.266086 14 H 2.055424 3.275128 3.727262 3.217823 2.125332 15 C 3.140848 3.188592 2.794888 2.385887 3.139702 16 C 3.887389 4.294051 3.875091 2.981824 3.219793 17 O 3.734667 4.553581 4.544784 3.768385 3.518265 18 C 2.904313 3.809560 4.189145 3.836690 3.679277 19 C 2.404999 2.788862 3.062595 3.045427 3.436555 20 O 4.945188 5.276469 4.627539 3.525923 3.745480 21 O 3.372695 4.485529 5.129211 4.876296 4.492186 22 H 2.472552 2.618820 3.206274 3.626062 4.131327 23 H 3.746400 3.378102 2.664202 2.468127 3.641282 6 7 8 9 10 6 C 0.000000 7 H 2.193020 0.000000 8 H 3.414929 2.527793 0.000000 9 H 3.979440 4.317990 2.490993 0.000000 10 H 3.571862 4.944319 4.326288 2.523886 0.000000 11 H 2.090673 4.136382 4.378799 3.819419 2.671377 12 H 2.252592 4.215713 4.917253 4.286955 2.476380 13 H 1.116212 2.573894 3.855048 4.645850 4.375292 14 H 1.127898 2.433705 4.208410 4.826421 4.120149 15 C 3.558869 3.941443 4.025231 3.421209 2.787099 16 C 3.791990 4.638889 5.257163 4.610762 3.171958 17 O 3.575995 4.209498 5.492391 5.445481 4.233324 18 C 3.246520 3.136064 4.590000 5.100752 4.570880 19 C 3.212963 2.895709 3.492556 3.826328 3.796690 20 O 4.617523 5.757511 6.270166 5.258766 3.352205 21 O 3.712248 3.207713 5.140013 6.073563 5.688295 22 H 3.686027 2.706574 2.988765 3.813644 4.440531 23 H 4.262836 4.609490 4.073597 2.939080 2.583007 11 12 13 14 15 11 H 0.000000 12 H 1.799849 0.000000 13 H 2.278634 2.972673 0.000000 14 H 2.835401 2.299777 1.790462 0.000000 15 C 4.210091 3.162310 4.670542 3.542744 0.000000 16 C 4.271555 2.717999 4.862702 3.437908 1.487625 17 O 4.573600 2.994384 4.554909 2.844381 2.361029 18 C 4.761954 3.573150 4.212573 2.594750 2.324754 19 C 4.522804 3.646859 4.267810 3.071904 1.396650 20 O 4.639244 2.987230 5.618565 4.273546 2.488644 21 O 5.487738 4.405489 4.470554 2.882099 3.525937 22 H 5.133863 4.544562 4.626932 3.699039 2.246809 23 H 4.585749 3.775935 5.334988 4.452029 1.091070 16 17 18 19 20 16 C 0.000000 17 O 1.413777 0.000000 18 C 2.279453 1.411180 0.000000 19 C 2.320507 2.356752 1.486282 0.000000 20 O 1.214467 2.245645 3.407315 3.519689 0.000000 21 O 3.412530 2.249062 1.217231 2.487975 4.452521 22 H 3.382183 3.383582 2.268498 1.091102 4.561743 23 H 2.295211 3.399500 3.378639 2.226039 2.959581 21 22 23 21 O 0.000000 22 H 2.918201 0.000000 23 H 4.556869 2.728958 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 1.461612 1.309053 0.080139 2 6 0 2.292551 0.618148 -0.792196 3 6 0 2.204938 -0.797300 -0.824856 4 6 0 1.352256 -1.434896 0.068257 5 6 0 1.191320 -0.802766 1.435296 6 6 0 1.313293 0.731382 1.474481 7 1 0 1.451310 2.411610 0.071939 8 1 0 2.982509 1.129786 -1.477931 9 1 0 2.770725 -1.349731 -1.588329 10 1 0 1.215937 -2.526763 0.013929 11 1 0 2.003813 -1.124016 2.146488 12 1 0 0.228656 -1.204767 1.860563 13 1 0 1.997844 1.152295 2.249176 14 1 0 0.280054 1.091674 1.747902 15 6 0 -0.568695 -0.739129 -1.163940 16 6 0 -1.600075 -1.075626 -0.146073 17 8 0 -2.058844 0.119659 0.453588 18 6 0 -1.426596 1.196483 -0.203787 19 6 0 -0.466175 0.653298 -1.199566 20 8 0 -2.103736 -2.114462 0.230856 21 8 0 -1.754816 2.322985 0.120120 22 1 0 0.033307 1.282412 -1.937967 23 1 0 -0.151565 -1.439834 -1.888819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1736987 0.8183588 0.6473345 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.6117472225 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.334358946631E-01 A.U. after 14 cycles Convg = 0.5805D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.70D-01 Max=4.20D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.34D-02 Max=4.43D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.55D-03 Max=1.20D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.03D-03 Max=3.13D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.77D-04 Max=3.95D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.62D-05 Max=7.02D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.21D-05 Max=1.11D-04 LinEq1: Iter= 7 NonCon= 71 RMS=2.24D-06 Max=1.47D-05 LinEq1: Iter= 8 NonCon= 32 RMS=3.15D-07 Max=2.57D-06 LinEq1: Iter= 9 NonCon= 3 RMS=6.03D-08 Max=9.15D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.86D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.50D-09 Max=2.89D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 98.91 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 0.032512753 -0.003955875 0.063019503 2 6 -0.021015608 0.011984081 -0.002407527 3 6 -0.022624718 -0.016437900 0.002030984 4 6 0.025092502 0.017795801 0.044334749 5 6 0.007310375 0.002936520 -0.002770839 6 6 -0.015983515 -0.012581231 -0.067137803 7 1 -0.002116647 -0.001342603 -0.010693525 8 1 -0.000995171 0.001096321 -0.009925224 9 1 -0.001532805 -0.000616855 -0.005631432 10 1 -0.004465298 0.002972070 -0.005519233 11 1 0.005976414 -0.011758773 -0.004130662 12 1 -0.000567468 0.009257669 0.000488930 13 1 0.012268719 -0.005035067 -0.002195610 14 1 -0.009844649 0.003015799 0.005832151 15 6 0.003797730 0.036063680 -0.004748515 16 6 0.007158660 0.007432323 0.003081790 17 8 0.001366432 -0.000895588 -0.002554273 18 6 0.003406965 -0.003346705 0.002720406 19 6 -0.001879270 -0.029118268 -0.006061792 20 8 -0.007299928 -0.007142110 0.000342254 21 8 -0.005113144 0.002589035 0.000293221 22 1 -0.001440806 -0.000975432 0.000794396 23 1 -0.004011522 -0.001936891 0.000838051 ------------------------------------------------------------------- Cartesian Forces: Max 0.067137803 RMS 0.016052469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027136482 RMS 0.004097975 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00757 0.00012 0.00047 0.00092 0.00271 Eigenvalues --- 0.00363 0.00452 0.00558 0.00817 0.00928 Eigenvalues --- 0.01017 0.01093 0.01354 0.01447 0.01646 Eigenvalues --- 0.01761 0.01802 0.02000 0.02136 0.02232 Eigenvalues --- 0.02443 0.02514 0.02695 0.02743 0.03042 Eigenvalues --- 0.03128 0.03499 0.03689 0.03863 0.04372 Eigenvalues --- 0.04471 0.05255 0.07134 0.07834 0.09683 Eigenvalues --- 0.09874 0.10822 0.11140 0.12342 0.16117 Eigenvalues --- 0.16705 0.21019 0.21462 0.24571 0.25557 Eigenvalues --- 0.27066 0.27890 0.29243 0.32573 0.33950 Eigenvalues --- 0.35156 0.35529 0.35892 0.36082 0.36244 Eigenvalues --- 0.37036 0.37351 0.44099 0.49411 0.52738 Eigenvalues --- 0.61280 0.76317 0.885771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R34 R35 D104 D105 R22 1 0.46553 0.43579 -0.15289 0.15234 0.14388 D101 D7 D100 D114 D6 1 -0.13780 0.13598 -0.13516 0.13443 0.13374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03379 -0.05494 0.01798 -0.00757 2 R2 0.01027 -0.01152 -0.00024 0.00012 3 R3 0.00337 0.00013 -0.00046 0.00047 4 R4 -0.03730 0.05365 -0.00329 0.00092 5 R5 0.00025 0.00060 0.00032 0.00271 6 R6 0.04129 -0.05353 0.00051 0.00363 7 R7 0.00023 0.00080 -0.00244 0.00452 8 R8 0.02145 -0.00867 0.00152 0.00558 9 R9 0.00362 -0.00070 0.00188 0.00817 10 R10 0.01092 -0.00055 -0.00236 0.00928 11 R11 -0.00423 0.00013 0.00323 0.01017 12 R12 -0.00144 0.00349 -0.00036 0.01093 13 R13 -0.00137 0.00038 -0.00100 0.01354 14 R14 -0.00653 0.00237 -0.00033 0.01447 15 R15 -0.11761 0.12004 -0.01016 0.01646 16 R16 -0.15968 0.07826 0.00001 0.01761 17 R17 0.01867 0.05889 0.00919 0.01802 18 R18 -0.10656 0.10663 -0.00239 0.02000 19 R19 -0.00825 0.04842 0.00373 0.02136 20 R20 -0.08561 0.04194 0.00145 0.02232 21 R21 -0.04296 0.07398 0.00356 0.02443 22 R22 -0.15551 0.14388 -0.00331 0.02514 23 R23 0.07892 -0.00320 0.01366 0.02695 24 R24 0.08207 0.01856 -0.01891 0.02743 25 R25 0.00153 0.00868 -0.00612 0.03042 26 R26 0.04732 -0.05429 -0.01239 0.03128 27 R27 0.00691 -0.00075 0.00119 0.03499 28 R28 0.01548 -0.00012 -0.00774 0.03689 29 R29 -0.02166 -0.00295 0.01136 0.03863 30 R30 0.00448 -0.00054 0.01485 0.04372 31 R31 -0.01297 0.00966 0.00259 0.04471 32 R32 -0.01036 -0.00286 -0.00434 0.05255 33 R33 0.00690 -0.00076 -0.00249 0.07134 34 R34 -0.40694 0.46553 0.01506 0.07834 35 R35 -0.41050 0.43579 0.00338 0.09683 36 A1 -0.02704 0.04856 0.00175 0.09874 37 A2 -0.01551 0.01851 0.00084 0.10822 38 A3 -0.00924 -0.00090 0.00134 0.11140 39 A4 -0.01340 0.01799 -0.00307 0.12342 40 A5 0.00195 0.00909 0.00429 0.16117 41 A6 0.01161 -0.02684 -0.00037 0.16705 42 A7 -0.00618 0.01880 0.00783 0.21019 43 A8 0.00793 -0.02771 -0.00858 0.21462 44 A9 -0.00147 0.00947 0.00033 0.24571 45 A10 -0.02460 0.03931 -0.00197 0.25557 46 A11 -0.01471 0.01695 0.00872 0.27066 47 A12 -0.00745 -0.00057 0.00094 0.27890 48 A13 -0.02234 0.01381 0.01313 0.29243 49 A14 -0.00590 -0.00319 -0.00695 0.32573 50 A15 0.01471 -0.00439 -0.00848 0.33950 51 A16 0.01942 -0.00224 0.00148 0.35156 52 A17 -0.01275 -0.00834 0.00550 0.35529 53 A18 0.00858 0.00375 -0.00109 0.35892 54 A19 -0.00496 0.02307 0.00440 0.36082 55 A20 -0.01293 -0.01143 0.00258 0.36244 56 A21 0.01778 -0.00571 -0.00206 0.37036 57 A22 -0.01363 -0.00424 -0.00034 0.37351 58 A23 0.01897 -0.01260 0.01297 0.44099 59 A24 0.00510 0.00890 0.00431 0.49411 60 A25 -0.03118 0.05541 0.00199 0.52738 61 A26 -0.01777 0.04391 -0.03823 0.61280 62 A27 -0.04490 0.05003 0.01393 0.76317 63 A28 0.01470 -0.00909 0.00726 0.88577 64 A29 -0.08887 0.08595 0.000001000.00000 65 A30 -0.06886 0.06788 0.000001000.00000 66 A31 -0.07102 0.06805 0.000001000.00000 67 A32 -0.07141 0.07094 0.000001000.00000 68 A33 -0.08563 0.08422 0.000001000.00000 69 A34 -0.05545 0.05258 0.000001000.00000 70 A35 -0.07015 0.05381 0.000001000.00000 71 A36 0.01389 -0.01294 0.000001000.00000 72 A37 0.02096 -0.01882 0.000001000.00000 73 A38 -0.01113 0.00075 0.000001000.00000 74 A39 0.01039 -0.02144 0.000001000.00000 75 A40 0.00727 -0.00773 0.000001000.00000 76 A41 0.01096 -0.01349 0.000001000.00000 77 A42 0.00093 -0.00822 0.000001000.00000 78 A43 0.01722 -0.01638 0.000001000.00000 79 A44 -0.01491 0.00474 0.000001000.00000 80 A45 0.00670 -0.00378 0.000001000.00000 81 A46 -0.00993 0.00008 0.000001000.00000 82 A47 -0.00521 -0.00865 0.000001000.00000 83 A48 -0.00048 -0.01353 0.000001000.00000 84 A49 -0.01275 0.00073 0.000001000.00000 85 A50 0.08699 -0.11063 0.000001000.00000 86 A51 -0.00817 0.00809 0.000001000.00000 87 A52 0.04630 0.01050 0.000001000.00000 88 A53 -0.07041 0.01384 0.000001000.00000 89 A54 0.00558 -0.01480 0.000001000.00000 90 A55 -0.04544 0.02816 0.000001000.00000 91 A56 -0.00646 -0.00559 0.000001000.00000 92 A57 -0.01531 0.00067 0.000001000.00000 93 A58 0.02174 0.00505 0.000001000.00000 94 A59 0.02288 -0.01720 0.000001000.00000 95 A60 0.02927 -0.00137 0.000001000.00000 96 A61 0.00871 -0.00312 0.000001000.00000 97 A62 -0.00377 -0.00590 0.000001000.00000 98 A63 0.03045 0.00584 0.000001000.00000 99 A64 -0.02666 0.00006 0.000001000.00000 100 A65 0.07843 -0.10071 0.000001000.00000 101 A66 0.00294 0.00808 0.000001000.00000 102 A67 -0.01830 0.03015 0.000001000.00000 103 A68 -0.01444 -0.00792 0.000001000.00000 104 A69 -0.00701 -0.00336 0.000001000.00000 105 A70 0.04356 -0.07504 0.000001000.00000 106 A71 0.01692 -0.04948 0.000001000.00000 107 A72 0.01979 0.02242 0.000001000.00000 108 A73 0.04421 -0.06713 0.000001000.00000 109 A74 0.01785 -0.03079 0.000001000.00000 110 A75 0.02967 -0.01115 0.000001000.00000 111 A76 0.05671 -0.03701 0.000001000.00000 112 A77 0.02176 -0.02493 0.000001000.00000 113 A78 0.06142 -0.07245 0.000001000.00000 114 A79 0.00969 -0.00135 0.000001000.00000 115 A80 0.06006 -0.04717 0.000001000.00000 116 A81 0.05858 -0.08314 0.000001000.00000 117 D1 0.06940 -0.12638 0.000001000.00000 118 D2 0.07444 -0.12009 0.000001000.00000 119 D3 -0.01441 -0.02381 0.000001000.00000 120 D4 -0.00938 -0.01752 0.000001000.00000 121 D5 -0.07263 0.12711 0.000001000.00000 122 D6 -0.11250 0.13374 0.000001000.00000 123 D7 -0.10103 0.13598 0.000001000.00000 124 D8 0.00708 0.02609 0.000001000.00000 125 D9 -0.03279 0.03272 0.000001000.00000 126 D10 -0.02133 0.03496 0.000001000.00000 127 D11 0.01357 -0.00813 0.000001000.00000 128 D12 0.01907 0.00328 0.000001000.00000 129 D13 0.00890 -0.01504 0.000001000.00000 130 D14 0.01441 -0.00362 0.000001000.00000 131 D15 -0.09018 0.12954 0.000001000.00000 132 D16 0.00804 0.01525 0.000001000.00000 133 D17 -0.09617 0.11900 0.000001000.00000 134 D18 0.00205 0.00470 0.000001000.00000 135 D19 0.07680 -0.11439 0.000001000.00000 136 D20 0.07116 -0.11861 0.000001000.00000 137 D21 0.05533 -0.11887 0.000001000.00000 138 D22 -0.01988 0.00057 0.000001000.00000 139 D23 -0.02552 -0.00366 0.000001000.00000 140 D24 -0.04135 -0.00392 0.000001000.00000 141 D25 0.00026 -0.01215 0.000001000.00000 142 D26 0.03998 -0.01546 0.000001000.00000 143 D27 0.02808 -0.01566 0.000001000.00000 144 D28 -0.00582 -0.01006 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0.000001000.00000 168 D52 -0.02746 0.02911 0.000001000.00000 169 D53 -0.01445 0.01131 0.000001000.00000 170 D54 -0.02496 0.02377 0.000001000.00000 171 D55 -0.04246 0.02707 0.000001000.00000 172 D56 0.02109 -0.01811 0.000001000.00000 173 D57 -0.00422 0.01160 0.000001000.00000 174 D58 -0.01828 0.02459 0.000001000.00000 175 D59 -0.02397 0.03599 0.000001000.00000 176 D60 -0.01097 0.01820 0.000001000.00000 177 D61 -0.02148 0.03066 0.000001000.00000 178 D62 -0.03898 0.03396 0.000001000.00000 179 D63 0.02457 -0.01122 0.000001000.00000 180 D64 -0.02385 0.00618 0.000001000.00000 181 D65 -0.02533 0.00208 0.000001000.00000 182 D66 -0.03338 0.03027 0.000001000.00000 183 D67 -0.02594 0.03498 0.000001000.00000 184 D68 0.01758 -0.00061 0.000001000.00000 185 D69 0.02502 0.00410 0.000001000.00000 186 D70 -0.01746 -0.00885 0.000001000.00000 187 D71 0.01747 -0.00092 0.000001000.00000 188 D72 -0.13074 0.03240 0.000001000.00000 189 D73 -0.14977 0.05756 0.000001000.00000 190 D74 -0.14760 0.05051 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0.000001000.00000 214 D98 -0.05454 0.01406 0.000001000.00000 215 D99 -0.05602 0.02244 0.000001000.00000 216 D100 0.14868 -0.13516 0.000001000.00000 217 D101 0.10567 -0.13780 0.000001000.00000 218 D102 0.10420 -0.12942 0.000001000.00000 219 D103 0.00070 -0.00186 0.000001000.00000 220 D104 0.15213 -0.15289 0.000001000.00000 221 D105 -0.14361 0.15234 0.000001000.00000 222 D106 0.00782 0.00131 0.000001000.00000 223 D107 0.08832 -0.02115 0.000001000.00000 224 D108 0.08992 -0.02791 0.000001000.00000 225 D109 -0.07067 0.03944 0.000001000.00000 226 D110 -0.06903 0.04024 0.000001000.00000 227 D111 -0.08780 0.01994 0.000001000.00000 228 D112 -0.08617 0.02074 0.000001000.00000 229 D113 0.05368 -0.01094 0.000001000.00000 230 D114 -0.08713 0.13443 0.000001000.00000 231 D115 0.05118 -0.01195 0.000001000.00000 232 D116 -0.08963 0.13341 0.000001000.00000 233 D117 0.03216 -0.03952 0.000001000.00000 234 D118 0.03719 -0.03323 0.000001000.00000 235 D119 -0.02239 0.02993 0.000001000.00000 236 D120 -0.06227 0.03656 0.000001000.00000 237 D121 -0.05080 0.03880 0.000001000.00000 238 D122 -0.01343 0.01762 0.000001000.00000 239 D123 0.01419 0.00822 0.000001000.00000 240 D124 -0.01182 0.01032 0.000001000.00000 241 D125 -0.00386 0.00278 0.000001000.00000 242 D126 0.02376 -0.00662 0.000001000.00000 243 D127 -0.00225 -0.00452 0.000001000.00000 244 D128 -0.01220 0.01682 0.000001000.00000 245 D129 0.01541 0.00742 0.000001000.00000 246 D130 -0.01060 0.00952 0.000001000.00000 247 D131 -0.05056 0.06557 0.000001000.00000 248 D132 -0.05655 0.05503 0.000001000.00000 249 D133 0.02351 -0.03210 0.000001000.00000 250 D134 0.01787 -0.03632 0.000001000.00000 251 D135 0.00203 -0.03658 0.000001000.00000 252 D136 -0.01231 0.01063 0.000001000.00000 253 D137 0.00240 0.00136 0.000001000.00000 254 D138 -0.05809 0.00133 0.000001000.00000 255 D139 -0.02081 0.02494 0.000001000.00000 256 D140 -0.00610 0.01567 0.000001000.00000 257 D141 -0.06659 0.01564 0.000001000.00000 258 D142 -0.01046 0.00887 0.000001000.00000 259 D143 0.00425 -0.00039 0.000001000.00000 260 D144 -0.05624 -0.00043 0.000001000.00000 261 D145 -0.01236 -0.02432 0.000001000.00000 262 D146 -0.01383 -0.01594 0.000001000.00000 263 D147 0.00512 -0.00474 0.000001000.00000 264 D148 -0.06698 0.04542 0.000001000.00000 265 D149 0.08445 -0.10561 0.000001000.00000 266 D150 0.07280 -0.05202 0.000001000.00000 267 D151 -0.07151 0.10218 0.000001000.00000 268 D152 0.02125 0.00595 0.000001000.00000 269 D153 0.01875 0.00494 0.000001000.00000 RFO step: Lambda0=1.458500311D-02 Lambda=-3.13549458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.01210995 RMS(Int)= 0.00024284 Iteration 2 RMS(Cart)= 0.00016274 RMS(Int)= 0.00016340 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62446 -0.02444 0.00000 -0.00247 -0.00243 2.62203 R2 2.86584 -0.01411 0.00000 -0.01204 -0.01198 2.85387 R3 2.08368 -0.00085 0.00000 0.00000 0.00000 2.08368 R4 2.68064 0.00320 0.00000 -0.00377 -0.00390 2.67674 R5 2.07702 -0.00026 0.00000 -0.00027 -0.00027 2.07676 R6 2.62614 -0.02714 0.00000 -0.00363 -0.00378 2.62236 R7 2.07714 -0.00041 0.00000 -0.00032 -0.00032 2.07682 R8 2.86235 -0.01793 0.00000 -0.01344 -0.01364 2.84871 R9 2.08188 -0.00232 0.00000 0.00011 0.00011 2.08199 R10 2.90921 -0.00577 0.00000 -0.00662 -0.00654 2.90268 R11 2.12889 -0.00058 0.00000 0.00066 0.00066 2.12955 R12 2.12892 0.00112 0.00000 -0.00120 -0.00129 2.12763 R13 2.10934 -0.00489 0.00000 0.00032 0.00032 2.10965 R14 2.13142 -0.00125 0.00000 -0.00079 -0.00059 2.13083 R15 5.13627 -0.00092 0.00000 -0.04294 -0.04294 5.09333 R16 5.65857 0.00014 0.00000 -0.02485 -0.02509 5.63347 R17 5.64505 0.00150 0.00000 -0.02078 -0.02073 5.62431 R18 6.69482 -0.00881 0.00000 -0.04753 -0.04724 6.64757 R19 6.49670 -0.00526 0.00000 -0.02876 -0.02872 6.46799 R20 5.37510 -0.00033 0.00000 -0.02037 -0.02022 5.35488 R21 4.90337 -0.00203 0.00000 -0.03431 -0.03413 4.86923 R22 5.80506 -0.00183 0.00000 -0.05020 -0.04994 5.75512 R23 8.07583 -0.00054 0.00000 -0.01182 -0.01188 8.06395 R24 5.44638 -0.00054 0.00000 -0.01609 -0.01603 5.43035 R25 2.81120 0.00051 0.00000 -0.00056 -0.00066 2.81054 R26 2.63929 -0.02160 0.00000 -0.00240 -0.00246 2.63683 R27 2.06182 -0.00196 0.00000 -0.00022 -0.00022 2.06160 R28 2.67165 -0.00252 0.00000 -0.00107 -0.00125 2.67040 R29 2.29501 0.00765 0.00000 0.00280 0.00284 2.29785 R30 2.66674 -0.00208 0.00000 -0.00001 -0.00030 2.66644 R31 2.80867 0.00281 0.00000 0.00056 0.00060 2.80926 R32 2.30023 0.00524 0.00000 0.00148 0.00129 2.30152 R33 2.06188 -0.00185 0.00000 -0.00025 -0.00025 2.06164 R34 4.54479 0.00898 0.00000 -0.10010 -0.10038 4.44441 R35 4.50867 0.01042 0.00000 -0.08406 -0.08414 4.42453 A1 2.03367 0.00543 0.00000 0.00697 0.00711 2.04078 A2 2.09251 -0.00137 0.00000 -0.00227 -0.00239 2.09012 A3 1.96797 0.00273 0.00000 0.01078 0.01042 1.97838 A4 2.06452 -0.00058 0.00000 -0.00428 -0.00424 2.06028 A5 2.13636 -0.00117 0.00000 -0.00291 -0.00296 2.13340 A6 2.08162 0.00170 0.00000 0.00674 0.00668 2.08830 A7 2.07248 0.00016 0.00000 -0.00553 -0.00570 2.06679 A8 2.07795 0.00139 0.00000 0.00707 0.00710 2.08506 A9 2.13132 -0.00164 0.00000 -0.00228 -0.00224 2.12908 A10 2.04176 0.00597 0.00000 0.00624 0.00628 2.04804 A11 2.09318 -0.00107 0.00000 -0.00204 -0.00201 2.09116 A12 2.03194 -0.00141 0.00000 -0.00136 -0.00145 2.03049 A13 2.01578 -0.00175 0.00000 -0.00680 -0.00661 2.00917 A14 1.95425 -0.00602 0.00000 -0.02070 -0.02072 1.93353 A15 1.85726 0.00474 0.00000 0.01733 0.01728 1.87454 A16 1.78335 0.00576 0.00000 0.02042 0.02039 1.80374 A17 1.99730 -0.00255 0.00000 -0.01059 -0.01064 1.98665 A18 1.85066 -0.00068 0.00000 -0.00125 -0.00112 1.84953 A19 1.94329 0.00041 0.00000 0.00233 0.00190 1.94519 A20 2.02028 -0.00510 0.00000 -0.02253 -0.02291 1.99737 A21 1.76277 0.00683 0.00000 0.02929 0.02922 1.79200 A22 2.02867 -0.00269 0.00000 -0.01455 -0.01479 2.01388 A23 1.82546 0.00355 0.00000 0.01552 0.01520 1.84066 A24 1.84742 -0.00040 0.00000 0.00196 0.00235 1.84977 A25 1.85385 -0.00095 0.00000 -0.01509 -0.01513 1.83871 A26 1.89398 0.00050 0.00000 -0.00728 -0.00729 1.88669 A27 2.17719 -0.00003 0.00000 -0.01523 -0.01530 2.16189 A28 0.76971 0.00007 0.00000 0.00267 0.00267 0.77238 A29 1.42543 -0.00338 0.00000 -0.03756 -0.03744 1.38799 A30 1.73763 -0.00307 0.00000 -0.03136 -0.03122 1.70640 A31 2.13389 -0.00293 0.00000 -0.03084 -0.03076 2.10313 A32 2.01872 -0.00325 0.00000 -0.03168 -0.03161 1.98711 A33 1.51512 -0.00398 0.00000 -0.03700 -0.03693 1.47819 A34 1.75716 -0.00252 0.00000 -0.02515 -0.02507 1.73209 A35 2.27358 -0.00146 0.00000 -0.02262 -0.02268 2.25090 A36 0.72635 0.00064 0.00000 0.00522 0.00519 0.73154 A37 0.71526 -0.00103 0.00000 0.00605 0.00602 0.72129 A38 0.62133 0.00157 0.00000 0.00207 0.00204 0.62337 A39 1.14551 0.00002 0.00000 0.00794 0.00787 1.15338 A40 0.72483 -0.00100 0.00000 0.00387 0.00379 0.72862 A41 0.72061 -0.00180 0.00000 0.00417 0.00413 0.72474 A42 1.12859 -0.00003 0.00000 0.00457 0.00442 1.13301 A43 0.81602 -0.00013 0.00000 0.00579 0.00577 0.82179 A44 0.50208 0.00026 0.00000 -0.00040 -0.00040 0.50168 A45 0.80713 0.00000 0.00000 0.00186 0.00171 0.80884 A46 0.92280 -0.00022 0.00000 0.00186 0.00178 0.92458 A47 0.94817 -0.00091 0.00000 0.00334 0.00330 0.95147 A48 0.85998 0.00237 0.00000 0.00729 0.00728 0.86725 A49 1.29345 0.00042 0.00000 0.00180 0.00165 1.29510 A50 2.47568 -0.00069 0.00000 0.03811 0.03821 2.51389 A51 1.86906 0.00217 0.00000 0.00089 0.00082 1.86987 A52 2.18263 -0.00125 0.00000 -0.00814 -0.00908 2.17355 A53 2.20839 -0.00094 0.00000 -0.00342 -0.00362 2.20478 A54 0.73067 -0.00012 0.00000 0.00407 0.00398 0.73466 A55 1.62024 -0.00072 0.00000 -0.00866 -0.00865 1.61159 A56 1.90070 -0.00018 0.00000 -0.00059 -0.00046 1.90024 A57 2.33695 0.00263 0.00000 0.00401 0.00386 2.34081 A58 2.04538 -0.00245 0.00000 -0.00351 -0.00351 2.04187 A59 0.80816 -0.00077 0.00000 0.00361 0.00352 0.81168 A60 1.78659 -0.00182 0.00000 -0.00304 -0.00309 1.78350 A61 1.87776 -0.00294 0.00000 0.00043 0.00036 1.87813 A62 1.89941 -0.00143 0.00000 -0.00076 -0.00066 1.89875 A63 2.05039 -0.00224 0.00000 -0.00487 -0.00507 2.04532 A64 2.33332 0.00367 0.00000 0.00559 0.00570 2.33902 A65 2.04412 -0.00089 0.00000 0.03271 0.03275 2.07687 A66 1.87532 0.00240 0.00000 -0.00007 -0.00015 1.87517 A67 2.24683 -0.00138 0.00000 -0.00880 -0.00932 2.23751 A68 2.13945 -0.00095 0.00000 -0.00063 -0.00107 2.13838 A69 0.54010 -0.00057 0.00000 0.00054 0.00045 0.54055 A70 1.58052 -0.00342 0.00000 0.01214 0.01218 1.59270 A71 1.88280 -0.00407 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0.00000 0.02836 0.02844 2.00027 D28 2.20808 -0.00833 0.00000 -0.02903 -0.02904 2.17903 D29 -0.15593 0.00190 0.00000 0.01842 0.01841 -0.13751 D30 -2.18555 0.00143 0.00000 0.01322 0.01326 -2.17229 D31 -2.08355 -0.00683 0.00000 -0.02303 -0.02307 -2.10662 D32 1.83563 0.00340 0.00000 0.02441 0.02439 1.86002 D33 -0.19400 0.00293 0.00000 0.01922 0.01924 -0.17476 D34 -0.78139 -0.00102 0.00000 0.00372 0.00364 -0.77775 D35 -1.29459 -0.00034 0.00000 0.00379 0.00376 -1.29083 D36 -0.48439 0.00008 0.00000 0.00545 0.00540 -0.47899 D37 1.46676 -0.00135 0.00000 0.00103 0.00104 1.46779 D38 0.95355 -0.00067 0.00000 0.00111 0.00115 0.95470 D39 1.76375 -0.00026 0.00000 0.00276 0.00280 1.76655 D40 -2.86480 0.00392 0.00000 0.01965 0.01960 -2.84520 D41 2.90518 0.00460 0.00000 0.01972 0.01972 2.92490 D42 -2.56781 0.00501 0.00000 0.02138 0.02137 -2.54644 D43 1.02067 0.00103 0.00000 0.00648 0.00683 1.02751 D44 1.31536 0.00153 0.00000 0.00365 0.00406 1.31942 D45 1.18853 0.00182 0.00000 -0.00119 -0.00077 1.18776 D46 0.60992 0.00335 0.00000 0.00659 0.00664 0.61657 D47 0.62741 0.00385 0.00000 0.00240 0.00245 0.62987 D48 1.54860 0.00233 0.00000 0.00090 0.00134 1.54994 D49 0.18472 0.00389 0.00000 0.01964 0.01944 0.20416 D50 -0.99872 -0.00324 0.00000 -0.01255 -0.01259 -1.01131 D51 -0.70404 -0.00273 0.00000 -0.01538 -0.01536 -0.71940 D52 -0.83086 -0.00244 0.00000 -0.02022 -0.02019 -0.85105 D53 -1.40947 -0.00091 0.00000 -0.01244 -0.01278 -1.42225 D54 -1.39198 -0.00041 0.00000 -0.01664 -0.01697 -1.40895 D55 -0.47079 -0.00193 0.00000 -0.01813 -0.01808 -0.48888 D56 -1.83468 -0.00038 0.00000 0.00061 0.00002 -1.83465 D57 3.13283 -0.00175 0.00000 -0.00469 -0.00450 3.12833 D58 -2.85567 -0.00124 0.00000 -0.00752 -0.00728 -2.86295 D59 -2.98250 -0.00095 0.00000 -0.01236 -0.01211 -2.99460 D60 2.72208 0.00058 0.00000 -0.00458 -0.00469 2.71739 D61 2.73957 0.00108 0.00000 -0.00877 -0.00888 2.73069 D62 -2.62243 -0.00044 0.00000 -0.01027 -0.01000 -2.63242 D63 2.29688 0.00112 0.00000 0.00847 0.00811 2.30498 D64 -1.12499 -0.00138 0.00000 -0.01203 -0.01200 -1.13698 D65 0.16985 -0.00296 0.00000 -0.01249 -0.01239 0.15747 D66 -0.88642 -0.00155 0.00000 -0.01715 -0.01719 -0.90361 D67 -0.24322 -0.00064 0.00000 -0.01892 -0.01895 -0.26216 D68 -3.00177 -0.00098 0.00000 -0.00167 -0.00164 -3.00341 D69 -2.35857 -0.00007 0.00000 -0.00344 -0.00340 -2.36196 D70 -1.27898 -0.00184 0.00000 -0.00926 -0.00921 -1.28820 D71 0.13080 -0.00089 0.00000 -0.00153 -0.00150 0.12930 D72 0.16932 0.00037 0.00000 -0.00618 -0.00630 0.16301 D73 -2.75792 0.00163 0.00000 -0.01308 -0.01337 -2.77128 D74 2.72999 0.00207 0.00000 -0.01145 -0.01167 2.71832 D75 -1.95557 0.00120 0.00000 -0.01867 -0.01893 -1.97450 D76 2.64026 0.00144 0.00000 -0.00909 -0.00925 2.63101 D77 1.04747 0.00086 0.00000 0.01380 0.01381 1.06128 D78 3.11016 -0.00015 0.00000 -0.00002 0.00001 3.11016 D79 2.33730 -0.00262 0.00000 -0.00450 -0.00454 2.33276 D80 -2.96328 0.00069 0.00000 0.00260 0.00268 -2.96060 D81 0.94436 0.00041 0.00000 0.00991 0.00976 0.95412 D82 1.19591 0.00130 0.00000 -0.00465 -0.00469 1.19122 D83 1.76180 -0.00315 0.00000 -0.00418 -0.00422 1.75758 D84 0.14134 -0.00100 0.00000 -0.00151 -0.00148 0.13986 D85 2.98619 0.00056 0.00000 0.00183 0.00186 2.98805 D86 -1.13658 0.00018 0.00000 -0.02299 -0.02324 -1.15983 D87 -3.02839 -0.00062 0.00000 -0.01679 -0.01710 -3.04549 D88 2.67088 -0.00081 0.00000 -0.01646 -0.01675 2.65413 D89 -2.97916 0.00009 0.00000 -0.01865 -0.01892 -2.99808 D90 1.55905 0.00060 0.00000 -0.01176 -0.01190 1.54715 D91 0.86747 0.00072 0.00000 0.01852 0.01845 0.88592 D92 1.89540 -0.00003 0.00000 -0.01126 -0.01124 1.88416 D93 -2.94172 -0.00143 0.00000 -0.00177 -0.00174 -2.94346 D94 2.86076 -0.00146 0.00000 -0.00295 -0.00291 2.85785 D95 2.23174 -0.00273 0.00000 -0.00818 -0.00818 2.22356 D96 3.12006 -0.00026 0.00000 0.00040 0.00046 3.12052 D97 -1.57320 -0.00049 0.00000 -0.00439 -0.00432 -1.57752 D98 -0.04330 0.00014 0.00000 -0.00149 -0.00147 -0.04477 D99 3.07869 0.00047 0.00000 -0.00798 -0.00790 3.07078 D100 1.78571 -0.00039 0.00000 0.04523 0.04499 1.83070 D101 -2.96757 0.00025 0.00000 0.04814 0.04784 -2.91973 D102 0.15441 0.00058 0.00000 0.04165 0.04141 0.19581 D103 0.00330 0.00000 0.00000 0.00089 0.00088 0.00418 D104 -2.91754 -0.00028 0.00000 0.04858 0.04834 -2.86919 D105 2.92343 -0.00015 0.00000 -0.05043 -0.05043 2.87300 D106 0.00260 -0.00043 0.00000 -0.00273 -0.00297 -0.00037 D107 0.06664 -0.00041 0.00000 0.00147 0.00145 0.06809 D108 -3.05906 -0.00074 0.00000 0.00664 0.00655 -3.05252 D109 1.11183 -0.00068 0.00000 -0.00992 -0.00985 1.10197 D110 -2.03952 -0.00060 0.00000 -0.01253 -0.01250 -2.05202 D111 -0.06452 0.00045 0.00000 -0.00092 -0.00091 -0.06542 D112 3.06732 0.00053 0.00000 -0.00353 -0.00355 3.06377 D113 0.03779 -0.00017 0.00000 -0.00002 -0.00003 0.03776 D114 2.97526 -0.00001 0.00000 -0.04540 -0.04548 2.92978 D115 -3.09183 -0.00021 0.00000 0.00327 0.00334 -3.08849 D116 -0.15436 -0.00005 0.00000 -0.04210 -0.04211 -0.19648 D117 -1.17629 -0.00370 0.00000 -0.00156 -0.00163 -1.17792 D118 1.92512 -0.00514 0.00000 -0.01437 -0.01446 1.91066 D119 1.02456 0.00561 0.00000 0.01908 0.01916 1.04372 D120 -2.89061 -0.00344 0.00000 -0.02437 -0.02407 -2.91468 D121 -0.90538 -0.00190 0.00000 -0.01366 -0.01361 -0.91899 D122 1.08938 0.00089 0.00000 -0.00437 -0.00437 1.08501 D123 3.00440 0.00333 0.00000 0.00245 0.00241 3.00681 D124 -1.14154 0.00239 0.00000 -0.00213 -0.00171 -1.14325 D125 -0.97336 -0.00289 0.00000 -0.01409 -0.01415 -0.98751 D126 0.94167 -0.00045 0.00000 -0.00727 -0.00738 0.93429 D127 3.07891 -0.00139 0.00000 -0.01184 -0.01149 3.06742 D128 -3.07740 -0.00224 0.00000 -0.00723 -0.00744 -3.08484 D129 -1.16237 0.00020 0.00000 -0.00040 -0.00067 -1.16304 D130 0.97487 -0.00074 0.00000 -0.00498 -0.00478 0.97009 D131 1.28988 0.00228 0.00000 -0.01738 -0.01741 1.27247 D132 -1.79378 0.00415 0.00000 -0.00262 -0.00267 -1.79645 D133 -1.18869 -0.00010 0.00000 0.01087 0.01101 -1.17768 D134 3.06319 -0.00199 0.00000 0.00407 0.00406 3.06726 D135 1.04864 -0.00085 0.00000 0.00613 0.00624 1.05488 D136 -2.91665 -0.00423 0.00000 -0.01374 -0.01385 -2.93050 D137 -0.99739 -0.00238 0.00000 -0.00677 -0.00678 -1.00417 D138 1.19501 -0.00310 0.00000 -0.00586 -0.00559 1.18942 D139 -0.84801 0.00068 0.00000 -0.00619 -0.00632 -0.85433 D140 1.07125 0.00253 0.00000 0.00077 0.00075 1.07200 D141 -3.01954 0.00181 0.00000 0.00168 0.00194 -3.01760 D142 1.25975 -0.00208 0.00000 -0.01257 -0.01269 1.24706 D143 -3.10418 -0.00023 0.00000 -0.00560 -0.00562 -3.10980 D144 -0.91178 -0.00096 0.00000 -0.00470 -0.00443 -0.91621 D145 1.83401 -0.00068 0.00000 0.01304 0.01317 1.84718 D146 -1.32719 -0.00035 0.00000 0.00655 0.00673 -1.32046 D147 -0.05188 0.00097 0.00000 0.00516 0.00519 -0.04668 D148 -1.79698 0.00036 0.00000 -0.01588 -0.01590 -1.81288 D149 1.56538 0.00007 0.00000 0.03182 0.03157 1.59694 D150 1.74840 0.00062 0.00000 0.02192 0.02197 1.77037 D151 -1.61465 0.00047 0.00000 -0.02940 -0.02934 -1.64399 D152 -1.89325 -0.00015 0.00000 -0.00360 -0.00365 -1.89690 D153 1.26031 -0.00019 0.00000 -0.00030 -0.00029 1.26003 Item Value Threshold Converged? Maximum Force 0.027136 0.000450 NO RMS Force 0.004098 0.000300 NO Maximum Displacement 0.079903 0.001800 NO RMS Displacement 0.012150 0.001200 NO Predicted change in Energy=-4.281585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.089094 4.581474 -0.007081 2 6 0 6.310862 3.923858 -0.001162 3 6 0 6.305187 2.507831 -0.036142 4 6 0 5.082999 1.851347 -0.004988 5 6 0 3.982635 2.475163 0.815090 6 6 0 4.000585 4.010104 0.870072 7 1 0 5.059980 5.681359 -0.079276 8 1 0 7.267563 4.464333 -0.019811 9 1 0 7.254130 1.966185 -0.154218 10 1 0 5.046358 0.756199 -0.119642 11 1 0 4.071492 2.175025 1.897654 12 1 0 3.007383 2.044373 0.453233 13 1 0 3.952148 4.452964 1.893710 14 1 0 3.059734 4.340786 0.343859 15 6 0 4.597757 2.472899 -2.209572 16 6 0 3.159516 2.095169 -2.237266 17 8 0 2.377055 3.270920 -2.189731 18 6 0 3.258648 4.372069 -2.224948 19 6 0 4.656685 3.866998 -2.205691 20 8 0 2.563228 1.038101 -2.312316 21 8 0 2.760557 5.482287 -2.276283 22 1 0 5.514349 4.506612 -2.419055 23 1 0 5.420457 1.791932 -2.432348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387519 0.000000 3 C 2.404106 1.416471 0.000000 4 C 2.730134 2.408934 1.387691 0.000000 5 C 2.517293 2.861053 2.473846 1.507473 0.000000 6 C 1.510203 2.470600 2.896419 2.568575 1.536030 7 H 1.102636 2.158614 3.409352 3.830801 3.498608 8 H 2.181654 1.098972 2.180444 3.405912 3.929963 9 H 3.398348 2.178455 1.099006 2.179282 3.449826 10 H 3.827169 3.412781 2.158666 1.101743 2.227121 11 H 3.233346 3.417411 2.973167 2.178981 1.126909 12 H 3.313954 3.827781 3.365976 2.134339 1.125894 13 H 2.218596 3.071485 3.611740 3.413544 2.253008 14 H 2.073497 3.295861 3.746611 3.226855 2.134093 15 C 3.088441 3.149140 2.764116 2.341363 3.086578 16 C 3.857293 4.274956 3.861410 2.956738 3.184148 17 O 3.719767 4.548736 4.544279 3.756384 3.498581 18 C 2.883283 3.802911 4.188993 3.822371 3.655714 19 C 2.351880 2.756716 3.044969 3.014579 3.393621 20 O 4.924388 5.264389 4.619885 3.512034 3.722974 21 O 3.373845 4.495502 5.141014 4.871985 4.482506 22 H 2.450319 2.611559 3.209178 3.614445 4.114927 23 H 3.711235 3.353893 2.652746 2.451425 3.616627 6 7 8 9 10 6 C 0.000000 7 H 2.194692 0.000000 8 H 3.416338 2.521529 0.000000 9 H 3.976472 4.315371 2.501797 0.000000 10 H 3.558240 4.925344 4.323653 2.517840 0.000000 11 H 2.104393 4.144845 4.374069 3.792490 2.651964 12 H 2.241496 4.210034 4.922308 4.290684 2.478910 13 H 1.116381 2.574669 3.828011 4.613151 4.349362 14 H 1.127586 2.444824 4.225322 4.845593 4.124411 15 C 3.493397 3.878921 3.986067 3.396698 2.741553 16 C 3.745653 4.596677 5.235083 4.595824 3.136455 17 O 3.541841 4.178795 5.481775 5.443483 4.211208 18 C 3.203223 3.092402 4.576303 5.102949 4.550027 19 C 3.148215 2.824215 3.457103 3.816851 3.765703 20 O 4.585454 5.725390 6.255032 5.246265 3.324640 21 O 3.688433 3.186506 5.142082 6.087556 5.675553 22 H 3.654634 2.657263 2.971855 3.822315 4.424015 23 H 4.224014 4.560102 4.046463 2.929607 2.561504 11 12 13 14 15 11 H 0.000000 12 H 1.798819 0.000000 13 H 2.281067 2.961227 0.000000 14 H 2.851045 2.299612 1.791934 0.000000 15 C 4.151505 3.131047 4.601564 3.517744 0.000000 16 C 4.235049 2.695275 4.822077 3.422711 1.487275 17 O 4.558379 2.981105 4.533502 2.833680 2.359819 18 C 4.741685 3.557240 4.177420 2.576687 2.323854 19 C 4.476903 3.621054 4.200573 3.045477 1.395349 20 O 4.614250 2.976259 5.592946 4.267260 2.491689 21 O 5.484367 4.396639 4.457380 2.873617 3.526495 22 H 5.113913 4.538450 4.587297 3.699503 2.240538 23 H 4.551415 3.770043 5.286946 4.447133 1.090954 16 17 18 19 20 16 C 0.000000 17 O 1.413115 0.000000 18 C 2.279090 1.411019 0.000000 19 C 2.319890 2.356327 1.486599 0.000000 20 O 1.215971 2.243917 3.406844 3.520879 0.000000 21 O 3.410756 2.246043 1.217913 2.491876 4.448710 22 H 3.375402 3.379665 2.268032 1.090971 4.555335 23 H 2.289512 3.392427 3.372468 2.222751 2.957436 21 22 23 21 O 0.000000 22 H 2.925012 0.000000 23 H 4.551719 2.716336 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 1.437412 1.312491 0.083996 2 6 0 2.291399 0.634709 -0.774217 3 6 0 2.222502 -0.779805 -0.802377 4 6 0 1.356886 -1.416443 0.075740 5 6 0 1.168699 -0.794002 1.435750 6 6 0 1.263761 0.738698 1.470112 7 1 0 1.397270 2.414108 0.058783 8 1 0 2.973771 1.159503 -1.457370 9 1 0 2.798705 -1.334199 -1.556334 10 1 0 1.219114 -2.507813 0.014349 11 1 0 1.984083 -1.121099 2.141498 12 1 0 0.208864 -1.199848 1.861947 13 1 0 1.961272 1.157964 2.234311 14 1 0 0.234545 1.097322 1.759168 15 6 0 -0.519620 -0.734939 -1.147476 16 6 0 -1.572248 -1.087958 -0.157861 17 8 0 -2.061636 0.099178 0.432140 18 6 0 -1.428351 1.186052 -0.207103 19 6 0 -0.435344 0.657506 -1.178984 20 8 0 -2.078950 -2.132901 0.202601 21 8 0 -1.786927 2.305296 0.112315 22 1 0 0.042612 1.287648 -1.930447 23 1 0 -0.110700 -1.424023 -1.887833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1832849 0.8271560 0.6513071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.7647129323 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.377179354882E-01 A.U. after 14 cycles Convg = 0.5569D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.69D-01 Max=4.27D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.33D-02 Max=4.03D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.53D-03 Max=1.15D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.26D-03 Max=3.51D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.20D-04 Max=4.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.14D-05 Max=7.70D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.22D-05 Max=1.25D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.31D-06 Max=1.71D-05 LinEq1: Iter= 8 NonCon= 36 RMS=3.33D-07 Max=3.26D-06 LinEq1: Iter= 9 NonCon= 5 RMS=6.43D-08 Max=1.02D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.45D-08 Max=1.86D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027091431 0.000256064 0.054835591 2 6 -0.015516966 0.008096770 -0.001961713 3 6 -0.016589608 -0.011483699 0.001472927 4 6 0.020611462 0.011053778 0.038161062 5 6 0.004677773 0.002863723 -0.000883552 6 6 -0.015112967 -0.011265238 -0.057742869 7 1 -0.002193281 -0.001229334 -0.009327638 8 1 -0.000728218 0.000616003 -0.008916685 9 1 -0.001115763 -0.000279232 -0.004973577 10 1 -0.004049992 0.002288093 -0.004973329 11 1 0.004666028 -0.009548384 -0.003416032 12 1 -0.000278265 0.007843429 -0.000148116 13 1 0.010285570 -0.004310858 -0.001416935 14 1 -0.007800968 0.002557555 0.005027420 15 6 0.003038285 0.028009136 -0.005305863 16 6 0.005131754 0.004932262 0.002836531 17 8 0.001074591 -0.000813451 -0.002289386 18 6 0.002515029 -0.002287348 0.002605966 19 6 -0.001777402 -0.021670839 -0.006022457 20 8 -0.005408682 -0.004964279 0.000601574 21 8 -0.003879436 0.001832066 0.000398228 22 1 -0.001246860 -0.000294091 0.000594537 23 1 -0.003393516 -0.002202126 0.000844317 ------------------------------------------------------------------- Cartesian Forces: Max 0.057742869 RMS 0.013374491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019516655 RMS 0.003200344 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01312 0.00023 0.00054 0.00092 0.00295 Eigenvalues --- 0.00420 0.00455 0.00596 0.00824 0.00923 Eigenvalues --- 0.01038 0.01151 0.01365 0.01505 0.01657 Eigenvalues --- 0.01828 0.01871 0.02011 0.02128 0.02272 Eigenvalues --- 0.02471 0.02542 0.02730 0.02835 0.03101 Eigenvalues --- 0.03221 0.03559 0.03800 0.03925 0.04404 Eigenvalues --- 0.04799 0.05323 0.07210 0.07923 0.09689 Eigenvalues --- 0.09858 0.10827 0.11165 0.12484 0.16162 Eigenvalues --- 0.16914 0.21112 0.21720 0.25047 0.25625 Eigenvalues --- 0.27412 0.28164 0.29755 0.32573 0.34000 Eigenvalues --- 0.35213 0.35582 0.36032 0.36165 0.36311 Eigenvalues --- 0.37104 0.37407 0.43833 0.49675 0.53178 Eigenvalues --- 0.61994 0.75520 0.883601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R34 R35 D105 D104 R22 1 0.46877 0.45913 0.15032 -0.15018 0.14067 D116 D15 D114 D1 D7 1 0.13597 0.13221 0.13153 -0.13096 0.13038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03660 -0.06744 0.01833 -0.01312 2 R2 0.01191 -0.01273 -0.00012 0.00023 3 R3 0.00353 -0.00010 -0.00019 0.00054 4 R4 -0.03768 0.06891 -0.00261 0.00092 5 R5 0.00030 0.00041 0.00032 0.00295 6 R6 0.04360 -0.06624 -0.00019 0.00420 7 R7 0.00029 0.00060 -0.00231 0.00455 8 R8 0.02308 -0.00936 0.00086 0.00596 9 R9 0.00378 -0.00091 0.00158 0.00824 10 R10 0.01239 0.00025 -0.00227 0.00923 11 R11 -0.00454 0.00047 0.00233 0.01038 12 R12 -0.00204 0.00353 0.00001 0.01151 13 R13 -0.00145 0.00092 -0.00125 0.01365 14 R14 -0.00618 0.00336 0.00005 0.01505 15 R15 -0.10666 0.09857 -0.00958 0.01657 16 R16 -0.15550 0.05791 -0.00802 0.01828 17 R17 0.03207 0.03694 -0.00110 0.01871 18 R18 -0.09897 0.09929 0.00229 0.02011 19 R19 0.00002 0.03756 0.00259 0.02128 20 R20 -0.08064 0.03016 0.00377 0.02272 21 R21 -0.03278 0.05647 0.00558 0.02471 22 R22 -0.14887 0.14067 -0.00300 0.02542 23 R23 0.08787 -0.01178 -0.01651 0.02730 24 R24 0.09461 -0.00130 0.00876 0.02835 25 R25 0.00206 0.00923 -0.00623 0.03101 26 R26 0.04982 -0.06853 -0.00921 0.03221 27 R27 0.00729 -0.00138 0.00185 0.03559 28 R28 0.01494 0.00071 -0.00199 0.03800 29 R29 -0.02195 -0.00347 0.01160 0.03925 30 R30 0.00406 -0.00051 0.01173 0.04404 31 R31 -0.01171 0.01075 0.00051 0.04799 32 R32 -0.01106 -0.00328 -0.00282 0.05323 33 R33 0.00728 -0.00143 -0.00155 0.07210 34 R34 -0.39945 0.46877 0.01189 0.07923 35 R35 -0.40402 0.45913 0.00256 0.09689 36 A1 -0.02848 0.04989 0.00151 0.09858 37 A2 -0.01457 0.02113 0.00053 0.10827 38 A3 -0.01011 0.00051 0.00074 0.11165 39 A4 -0.01292 0.01754 -0.00217 0.12484 40 A5 0.00230 0.01341 0.00298 0.16162 41 A6 0.01094 -0.03075 -0.00036 0.16914 42 A7 -0.00632 0.01878 0.00462 0.21112 43 A8 0.00760 -0.03177 -0.00697 0.21720 44 A9 -0.00076 0.01340 0.00020 0.25047 45 A10 -0.02659 0.04235 -0.00138 0.25625 46 A11 -0.01432 0.01879 0.00565 0.27412 47 A12 -0.00738 0.00062 0.00114 0.28164 48 A13 -0.02180 0.01417 0.01084 0.29755 49 A14 -0.00334 -0.00850 -0.00446 0.32573 50 A15 0.01239 0.00148 -0.00563 0.34000 51 A16 0.01756 -0.00359 -0.00085 0.35213 52 A17 -0.01209 -0.00982 0.00358 0.35582 53 A18 0.00955 0.00512 -0.00087 0.36032 54 A19 -0.00563 0.02357 0.00308 0.36165 55 A20 -0.01132 -0.01729 0.00222 0.36311 56 A21 0.01457 0.00120 -0.00114 0.37104 57 A22 -0.01311 -0.00535 -0.00026 0.37407 58 A23 0.01694 -0.01127 0.00892 0.43833 59 A24 0.00619 0.00925 0.00295 0.49675 60 A25 -0.03009 0.05652 0.00113 0.53178 61 A26 -0.01711 0.04724 -0.02675 0.61994 62 A27 -0.04506 0.05070 0.01008 0.75520 63 A28 0.01374 -0.00587 0.00540 0.88360 64 A29 -0.08503 0.08160 0.000001000.00000 65 A30 -0.06535 0.06257 0.000001000.00000 66 A31 -0.06806 0.06387 0.000001000.00000 67 A32 -0.06805 0.06730 0.000001000.00000 68 A33 -0.08192 0.08024 0.000001000.00000 69 A34 -0.05323 0.04757 0.000001000.00000 70 A35 -0.06922 0.05238 0.000001000.00000 71 A36 0.01325 -0.01240 0.000001000.00000 72 A37 0.02051 -0.01937 0.000001000.00000 73 A38 -0.01242 0.00181 0.000001000.00000 74 A39 0.00842 -0.02044 0.000001000.00000 75 A40 0.00608 -0.00629 0.000001000.00000 76 A41 0.01029 -0.01372 0.000001000.00000 77 A42 -0.00142 -0.00492 0.000001000.00000 78 A43 0.01668 -0.01594 0.000001000.00000 79 A44 -0.01585 0.00546 0.000001000.00000 80 A45 0.00542 -0.00091 0.000001000.00000 81 A46 -0.01164 0.00163 0.000001000.00000 82 A47 -0.00663 -0.00884 0.000001000.00000 83 A48 -0.00239 -0.01161 0.000001000.00000 84 A49 -0.01522 0.00417 0.000001000.00000 85 A50 0.08540 -0.10592 0.000001000.00000 86 A51 -0.00875 0.01063 0.000001000.00000 87 A52 0.04117 0.01844 0.000001000.00000 88 A53 -0.07216 0.00984 0.000001000.00000 89 A54 0.00430 -0.01341 0.000001000.00000 90 A55 -0.04623 0.03370 0.000001000.00000 91 A56 -0.00599 -0.00770 0.000001000.00000 92 A57 -0.01723 0.00200 0.000001000.00000 93 A58 0.02320 0.00577 0.000001000.00000 94 A59 0.02219 -0.01479 0.000001000.00000 95 A60 0.03089 -0.00145 0.000001000.00000 96 A61 0.00885 -0.00348 0.000001000.00000 97 A62 -0.00350 -0.00808 0.000001000.00000 98 A63 0.03159 0.00740 0.000001000.00000 99 A64 -0.02806 0.00063 0.000001000.00000 100 A65 0.07776 -0.10042 0.000001000.00000 101 A66 0.00217 0.01072 0.000001000.00000 102 A67 -0.02081 0.03555 0.000001000.00000 103 A68 -0.01780 -0.00909 0.000001000.00000 104 A69 -0.00771 -0.00345 0.000001000.00000 105 A70 0.04381 -0.06827 0.000001000.00000 106 A71 0.01857 -0.05437 0.000001000.00000 107 A72 0.02360 0.00774 0.000001000.00000 108 A73 0.04450 -0.06559 0.000001000.00000 109 A74 0.01927 -0.04188 0.000001000.00000 110 A75 0.03219 -0.01501 0.000001000.00000 111 A76 0.05694 -0.04250 0.000001000.00000 112 A77 0.02152 -0.02169 0.000001000.00000 113 A78 0.06175 -0.06776 0.000001000.00000 114 A79 0.01018 -0.00327 0.000001000.00000 115 A80 0.06056 -0.04948 0.000001000.00000 116 A81 0.05858 -0.08124 0.000001000.00000 117 D1 0.07227 -0.13096 0.000001000.00000 118 D2 0.07952 -0.12749 0.000001000.00000 119 D3 -0.01818 -0.01384 0.000001000.00000 120 D4 -0.01093 -0.01037 0.000001000.00000 121 D5 -0.07520 0.12762 0.000001000.00000 122 D6 -0.11089 0.12649 0.000001000.00000 123 D7 -0.09992 0.13038 0.000001000.00000 124 D8 0.01064 0.01186 0.000001000.00000 125 D9 -0.02505 0.01074 0.000001000.00000 126 D10 -0.01408 0.01462 0.000001000.00000 127 D11 0.01278 -0.00531 0.000001000.00000 128 D12 0.02086 0.00178 0.000001000.00000 129 D13 0.00596 -0.01003 0.000001000.00000 130 D14 0.01405 -0.00294 0.000001000.00000 131 D15 -0.09142 0.13221 0.000001000.00000 132 D16 0.01149 0.00310 0.000001000.00000 133 D17 -0.10007 0.12685 0.000001000.00000 134 D18 0.00285 -0.00226 0.000001000.00000 135 D19 0.07789 -0.12068 0.000001000.00000 136 D20 0.07210 -0.11934 0.000001000.00000 137 D21 0.05543 -0.12182 0.000001000.00000 138 D22 -0.02322 0.00872 0.000001000.00000 139 D23 -0.02902 0.01007 0.000001000.00000 140 D24 -0.04568 0.00759 0.000001000.00000 141 D25 0.00112 -0.00767 0.000001000.00000 142 D26 0.03625 -0.00077 0.000001000.00000 143 D27 0.02444 -0.00172 0.000001000.00000 144 D28 -0.00307 -0.01277 0.000001000.00000 145 D29 0.03205 -0.00587 0.000001000.00000 146 D30 0.02025 -0.00682 0.000001000.00000 147 D31 0.01310 -0.01335 0.000001000.00000 148 D32 0.04823 -0.00645 0.000001000.00000 149 D33 0.03643 -0.00740 0.000001000.00000 150 D34 0.04932 -0.03589 0.000001000.00000 151 D35 0.03635 -0.03900 0.000001000.00000 152 D36 0.05096 -0.02653 0.000001000.00000 153 D37 0.02135 -0.02327 0.000001000.00000 154 D38 0.00838 -0.02638 0.000001000.00000 155 D39 0.02299 -0.01391 0.000001000.00000 156 D40 0.04217 -0.02939 0.000001000.00000 157 D41 0.02920 -0.03250 0.000001000.00000 158 D42 0.04381 -0.02002 0.000001000.00000 159 D43 0.00033 0.02224 0.000001000.00000 160 D44 -0.01384 0.03699 0.000001000.00000 161 D45 -0.01852 0.04875 0.000001000.00000 162 D46 -0.00773 0.03234 0.000001000.00000 163 D47 -0.01827 0.04472 0.000001000.00000 164 D48 -0.03490 0.04616 0.000001000.00000 165 D49 0.02560 0.00405 0.000001000.00000 166 D50 -0.00624 0.00000 0.000001000.00000 167 D51 -0.02041 0.01476 0.000001000.00000 168 D52 -0.02509 0.02652 0.000001000.00000 169 D53 -0.01430 0.01010 0.000001000.00000 170 D54 -0.02483 0.02249 0.000001000.00000 171 D55 -0.04147 0.02392 0.000001000.00000 172 D56 0.01903 -0.01818 0.000001000.00000 173 D57 -0.00300 0.00731 0.000001000.00000 174 D58 -0.01717 0.02206 0.000001000.00000 175 D59 -0.02185 0.03382 0.000001000.00000 176 D60 -0.01106 0.01741 0.000001000.00000 177 D61 -0.02160 0.02979 0.000001000.00000 178 D62 -0.03823 0.03123 0.000001000.00000 179 D63 0.02227 -0.01087 0.000001000.00000 180 D64 -0.02227 0.00307 0.000001000.00000 181 D65 -0.02350 -0.00533 0.000001000.00000 182 D66 -0.03179 0.02924 0.000001000.00000 183 D67 -0.02384 0.03222 0.000001000.00000 184 D68 0.01952 0.00156 0.000001000.00000 185 D69 0.02747 0.00454 0.000001000.00000 186 D70 -0.01530 -0.01429 0.000001000.00000 187 D71 0.01928 0.00130 0.000001000.00000 188 D72 -0.13987 0.02458 0.000001000.00000 189 D73 -0.15907 0.05407 0.000001000.00000 190 D74 -0.15664 0.04511 0.000001000.00000 191 D75 -0.19527 0.07375 0.000001000.00000 192 D76 -0.16288 0.03771 0.000001000.00000 193 D77 0.03679 -0.03580 0.000001000.00000 194 D78 0.00579 -0.00257 0.000001000.00000 195 D79 -0.00812 0.00817 0.000001000.00000 196 D80 -0.00840 -0.00684 0.000001000.00000 197 D81 0.01907 -0.02554 0.000001000.00000 198 D82 -0.01648 0.02108 0.000001000.00000 199 D83 -0.00533 0.00424 0.000001000.00000 200 D84 0.02508 0.00046 0.000001000.00000 201 D85 -0.02388 -0.00202 0.000001000.00000 202 D86 -0.06548 0.04993 0.000001000.00000 203 D87 -0.05731 0.04250 0.000001000.00000 204 D88 -0.04625 0.03692 0.000001000.00000 205 D89 -0.06286 0.04866 0.000001000.00000 206 D90 -0.04750 0.02339 0.000001000.00000 207 D91 0.05705 -0.04498 0.000001000.00000 208 D92 -0.03547 0.03897 0.000001000.00000 209 D93 0.03589 -0.00026 0.000001000.00000 210 D94 0.01286 0.00395 0.000001000.00000 211 D95 -0.00843 0.01752 0.000001000.00000 212 D96 -0.00233 -0.00163 0.000001000.00000 213 D97 -0.01117 0.01848 0.000001000.00000 214 D98 -0.05688 0.01694 0.000001000.00000 215 D99 -0.05749 0.02005 0.000001000.00000 216 D100 0.14993 -0.12753 0.000001000.00000 217 D101 0.10421 -0.12907 0.000001000.00000 218 D102 0.10361 -0.12597 0.000001000.00000 219 D103 0.00031 -0.00076 0.000001000.00000 220 D104 0.15115 -0.15018 0.000001000.00000 221 D105 -0.14192 0.15032 0.000001000.00000 222 D106 0.00892 0.00089 0.000001000.00000 223 D107 0.09257 -0.02705 0.000001000.00000 224 D108 0.09366 -0.02953 0.000001000.00000 225 D109 -0.07189 0.04455 0.000001000.00000 226 D110 -0.06999 0.04093 0.000001000.00000 227 D111 -0.09227 0.02649 0.000001000.00000 228 D112 -0.09036 0.02286 0.000001000.00000 229 D113 0.05667 -0.01565 0.000001000.00000 230 D114 -0.08450 0.13153 0.000001000.00000 231 D115 0.05364 -0.01122 0.000001000.00000 232 D116 -0.08753 0.13597 0.000001000.00000 233 D117 0.03298 -0.04189 0.000001000.00000 234 D118 0.04024 -0.03842 0.000001000.00000 235 D119 -0.02388 0.03530 0.000001000.00000 236 D120 -0.05958 0.03418 0.000001000.00000 237 D121 -0.04860 0.03806 0.000001000.00000 238 D122 -0.01378 0.01364 0.000001000.00000 239 D123 0.01382 0.00556 0.000001000.00000 240 D124 -0.01066 0.00143 0.000001000.00000 241 D125 -0.00305 -0.00398 0.000001000.00000 242 D126 0.02455 -0.01206 0.000001000.00000 243 D127 0.00006 -0.01620 0.000001000.00000 244 D128 -0.01185 0.01668 0.000001000.00000 245 D129 0.01574 0.00860 0.000001000.00000 246 D130 -0.00874 0.00447 0.000001000.00000 247 D131 -0.05009 0.05651 0.000001000.00000 248 D132 -0.05874 0.05115 0.000001000.00000 249 D133 0.02380 -0.03437 0.000001000.00000 250 D134 0.01801 -0.03303 0.000001000.00000 251 D135 0.00134 -0.03551 0.000001000.00000 252 D136 -0.01159 0.00733 0.000001000.00000 253 D137 0.00384 -0.00129 0.000001000.00000 254 D138 -0.05605 -0.00723 0.000001000.00000 255 D139 -0.02187 0.02330 0.000001000.00000 256 D140 -0.00644 0.01468 0.000001000.00000 257 D141 -0.06633 0.00874 0.000001000.00000 258 D142 -0.01064 0.00384 0.000001000.00000 259 D143 0.00479 -0.00477 0.000001000.00000 260 D144 -0.05510 -0.01072 0.000001000.00000 261 D145 -0.01458 -0.01963 0.000001000.00000 262 D146 -0.01519 -0.01653 0.000001000.00000 263 D147 0.00502 -0.00174 0.000001000.00000 264 D148 -0.06770 0.05074 0.000001000.00000 265 D149 0.08314 -0.09868 0.000001000.00000 266 D150 0.07303 -0.05324 0.000001000.00000 267 D151 -0.06920 0.09783 0.000001000.00000 268 D152 0.02310 0.00380 0.000001000.00000 269 D153 0.02007 0.00824 0.000001000.00000 RFO step: Lambda0=1.290651248D-02 Lambda=-2.36583442D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.01172483 RMS(Int)= 0.00025196 Iteration 2 RMS(Cart)= 0.00016393 RMS(Int)= 0.00016817 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62203 -0.01766 0.00000 0.00182 0.00185 2.62389 R2 2.85387 -0.01034 0.00000 -0.00982 -0.00974 2.84413 R3 2.08368 -0.00056 0.00000 -0.00005 -0.00005 2.08363 R4 2.67674 0.00240 0.00000 -0.00756 -0.00769 2.66905 R5 2.07676 -0.00018 0.00000 -0.00014 -0.00014 2.07661 R6 2.62236 -0.01952 0.00000 0.00116 0.00100 2.62336 R7 2.07682 -0.00029 0.00000 -0.00020 -0.00020 2.07662 R8 2.84871 -0.01308 0.00000 -0.01029 -0.01050 2.83821 R9 2.08199 -0.00162 0.00000 0.00015 0.00015 2.08215 R10 2.90268 -0.00418 0.00000 -0.00609 -0.00601 2.89667 R11 2.12955 -0.00037 0.00000 0.00051 0.00051 2.13006 R12 2.12763 0.00082 0.00000 -0.00150 -0.00160 2.12603 R13 2.10965 -0.00346 0.00000 0.00134 0.00134 2.11100 R14 2.13083 -0.00087 0.00000 -0.00130 -0.00114 2.12969 R15 5.09333 -0.00074 0.00000 -0.03946 -0.03945 5.05388 R16 5.63347 0.00012 0.00000 -0.02019 -0.02043 5.61304 R17 5.62431 0.00107 0.00000 -0.01749 -0.01745 5.60686 R18 6.64757 -0.00655 0.00000 -0.04703 -0.04674 6.60083 R19 6.46799 -0.00406 0.00000 -0.02712 -0.02709 6.44090 R20 5.35488 -0.00040 0.00000 -0.01711 -0.01698 5.33790 R21 4.86923 -0.00171 0.00000 -0.03110 -0.03095 4.83828 R22 5.75512 -0.00135 0.00000 -0.05130 -0.05106 5.70406 R23 8.06395 -0.00074 0.00000 -0.01120 -0.01128 8.05268 R24 5.43035 -0.00056 0.00000 -0.01210 -0.01204 5.41831 R25 2.81054 0.00046 0.00000 -0.00064 -0.00073 2.80981 R26 2.63683 -0.01566 0.00000 0.00294 0.00293 2.63976 R27 2.06160 -0.00136 0.00000 0.00015 0.00015 2.06176 R28 2.67040 -0.00175 0.00000 -0.00108 -0.00127 2.66913 R29 2.29785 0.00547 0.00000 0.00247 0.00252 2.30037 R30 2.66644 -0.00139 0.00000 -0.00006 -0.00033 2.66611 R31 2.80926 0.00209 0.00000 -0.00011 -0.00004 2.80923 R32 2.30152 0.00388 0.00000 0.00140 0.00123 2.30275 R33 2.06164 -0.00127 0.00000 0.00014 0.00014 2.06177 R34 4.44441 0.00806 0.00000 -0.09939 -0.09963 4.34478 R35 4.42453 0.00930 0.00000 -0.08906 -0.08911 4.33543 A1 2.04078 0.00464 0.00000 0.00642 0.00654 2.04733 A2 2.09012 -0.00100 0.00000 -0.00142 -0.00156 2.08857 A3 1.97838 0.00210 0.00000 0.01005 0.00970 1.98809 A4 2.06028 -0.00036 0.00000 -0.00322 -0.00318 2.05710 A5 2.13340 -0.00084 0.00000 -0.00427 -0.00434 2.12906 A6 2.08830 0.00114 0.00000 0.00680 0.00672 2.09503 A7 2.06679 0.00013 0.00000 -0.00470 -0.00486 2.06193 A8 2.08506 0.00091 0.00000 0.00716 0.00718 2.09224 A9 2.12908 -0.00115 0.00000 -0.00344 -0.00340 2.12568 A10 2.04804 0.00485 0.00000 0.00459 0.00462 2.05266 A11 2.09116 -0.00066 0.00000 -0.00120 -0.00118 2.08998 A12 2.03049 -0.00109 0.00000 -0.00128 -0.00135 2.02914 A13 2.00917 -0.00125 0.00000 -0.00658 -0.00640 2.00277 A14 1.93353 -0.00496 0.00000 -0.01877 -0.01878 1.91475 A15 1.87454 0.00386 0.00000 0.01572 0.01566 1.89020 A16 1.80374 0.00471 0.00000 0.02089 0.02086 1.82460 A17 1.98665 -0.00226 0.00000 -0.01119 -0.01122 1.97543 A18 1.84953 -0.00043 0.00000 -0.00107 -0.00095 1.84858 A19 1.94519 0.00047 0.00000 0.00295 0.00251 1.94769 A20 1.99737 -0.00458 0.00000 -0.02303 -0.02337 1.97400 A21 1.79200 0.00567 0.00000 0.02849 0.02839 1.82039 A22 2.01388 -0.00252 0.00000 -0.01633 -0.01656 1.99732 A23 1.84066 0.00280 0.00000 0.01535 0.01502 1.85568 A24 1.84977 -0.00003 0.00000 0.00245 0.00284 1.85260 A25 1.83871 -0.00054 0.00000 -0.01443 -0.01446 1.82425 A26 1.88669 0.00061 0.00000 -0.00694 -0.00695 1.87973 A27 2.16189 0.00005 0.00000 -0.01473 -0.01480 2.14709 A28 0.77238 0.00004 0.00000 0.00207 0.00207 0.77445 A29 1.38799 -0.00263 0.00000 -0.03678 -0.03665 1.35134 A30 1.70640 -0.00240 0.00000 -0.03025 -0.03009 1.67631 A31 2.10313 -0.00227 0.00000 -0.02990 -0.02981 2.07332 A32 1.98711 -0.00250 0.00000 -0.03071 -0.03062 1.95649 A33 1.47819 -0.00305 0.00000 -0.03609 -0.03600 1.44219 A34 1.73209 -0.00197 0.00000 -0.02421 -0.02412 1.70797 A35 2.25090 -0.00114 0.00000 -0.02237 -0.02241 2.22848 A36 0.73154 0.00049 0.00000 0.00528 0.00526 0.73680 A37 0.72129 -0.00071 0.00000 0.00657 0.00655 0.72784 A38 0.62337 0.00119 0.00000 0.00186 0.00183 0.62520 A39 1.15338 0.00009 0.00000 0.00810 0.00803 1.16141 A40 0.72862 -0.00064 0.00000 0.00381 0.00372 0.73234 A41 0.72474 -0.00126 0.00000 0.00459 0.00456 0.72930 A42 1.13301 0.00007 0.00000 0.00414 0.00398 1.13699 A43 0.82179 -0.00007 0.00000 0.00585 0.00584 0.82763 A44 0.50168 0.00022 0.00000 -0.00029 -0.00030 0.50138 A45 0.80884 0.00004 0.00000 0.00130 0.00115 0.80999 A46 0.92458 -0.00008 0.00000 0.00178 0.00170 0.92628 A47 0.95147 -0.00061 0.00000 0.00375 0.00372 0.95519 A48 0.86725 0.00179 0.00000 0.00685 0.00684 0.87409 A49 1.29510 0.00039 0.00000 0.00138 0.00123 1.29633 A50 2.51389 -0.00043 0.00000 0.03947 0.03960 2.55348 A51 1.86987 0.00163 0.00000 0.00000 -0.00008 1.86979 A52 2.17355 -0.00100 0.00000 -0.01125 -0.01224 2.16131 A53 2.20478 -0.00063 0.00000 -0.00239 -0.00261 2.20216 A54 0.73466 -0.00013 0.00000 0.00366 0.00357 0.73822 A55 1.61159 -0.00049 0.00000 -0.01019 -0.01019 1.60140 A56 1.90024 -0.00020 0.00000 -0.00006 0.00008 1.90033 A57 2.34081 0.00200 0.00000 0.00346 0.00330 2.34411 A58 2.04187 -0.00180 0.00000 -0.00350 -0.00350 2.03838 A59 0.81168 -0.00063 0.00000 0.00279 0.00269 0.81437 A60 1.78350 -0.00141 0.00000 -0.00354 -0.00360 1.77990 A61 1.87813 -0.00208 0.00000 0.00082 0.00074 1.87887 A62 1.89875 -0.00108 0.00000 -0.00002 0.00008 1.89884 A63 2.04532 -0.00169 0.00000 -0.00473 -0.00494 2.04038 A64 2.33902 0.00277 0.00000 0.00473 0.00483 2.34385 A65 2.07687 -0.00063 0.00000 0.03456 0.03464 2.11151 A66 1.87517 0.00176 0.00000 -0.00088 -0.00097 1.87419 A67 2.23751 -0.00093 0.00000 -0.01031 -0.01089 2.22663 A68 2.13838 -0.00075 0.00000 -0.00116 -0.00168 2.13670 A69 0.54055 -0.00044 0.00000 0.00043 0.00034 0.54089 A70 1.59270 -0.00282 0.00000 0.01079 0.01083 1.60353 A71 1.87079 -0.00377 0.00000 -0.01332 -0.01326 1.85753 A72 1.81004 -0.00289 0.00000 -0.02269 -0.02273 1.78731 A73 1.60661 -0.00304 0.00000 0.00738 0.00737 1.61398 A74 1.82461 -0.00130 0.00000 -0.00676 -0.00679 1.81782 A75 1.73047 -0.00179 0.00000 -0.00475 -0.00471 1.72576 A76 1.72190 -0.00046 0.00000 0.01349 0.01345 1.73534 A77 1.82746 -0.00074 0.00000 0.00936 0.00942 1.83688 A78 1.44071 0.00083 0.00000 0.02274 0.02274 1.46345 A79 1.89008 -0.00042 0.00000 -0.00309 -0.00312 1.88695 A80 1.65269 -0.00002 0.00000 0.02151 0.02162 1.67431 A81 1.43052 -0.00008 0.00000 0.02572 0.02576 1.45628 D1 0.74262 -0.00798 0.00000 -0.00849 -0.00836 0.73426 D2 -2.45198 -0.00934 0.00000 -0.02346 -0.02334 -2.47532 D3 -3.03829 0.00218 0.00000 0.01972 0.01972 -3.01857 D4 0.05029 0.00081 0.00000 0.00475 0.00474 0.05503 D5 -0.71094 0.00855 0.00000 0.01160 0.01162 -0.69932 D6 1.61384 0.00091 0.00000 -0.03160 -0.03139 1.58245 D7 -2.67365 0.00221 0.00000 -0.02200 -0.02202 -2.69567 D8 3.03012 0.00023 0.00000 -0.01080 -0.01090 3.01922 D9 -0.92829 -0.00741 0.00000 -0.05400 -0.05391 -0.98219 D10 1.06741 -0.00612 0.00000 -0.04440 -0.04454 1.02287 D11 -0.05691 0.00085 0.00000 0.00760 0.00754 -0.04936 D12 3.01390 -0.00086 0.00000 -0.00769 -0.00782 3.00608 D13 3.13628 0.00225 0.00000 0.02250 0.02256 -3.12434 D14 -0.07610 0.00054 0.00000 0.00721 0.00720 -0.06890 D15 -0.60448 0.00398 0.00000 -0.01353 -0.01356 -0.61805 D16 3.04861 -0.00220 0.00000 -0.01759 -0.01759 3.03102 D17 2.60978 0.00564 0.00000 0.00172 0.00166 2.61144 D18 -0.02031 -0.00054 0.00000 -0.00234 -0.00237 -0.02268 D19 0.56982 -0.00266 0.00000 0.01896 0.01903 0.58885 D20 -1.46843 -0.00434 0.00000 0.00987 0.00982 -1.45861 D21 2.80238 -0.00340 0.00000 0.01210 0.01215 2.81453 D22 -3.06547 0.00335 0.00000 0.02282 0.02288 -3.04259 D23 1.17947 0.00168 0.00000 0.01374 0.01368 1.19314 D24 -0.83291 0.00261 0.00000 0.01596 0.01600 -0.81691 D25 0.06841 -0.00337 0.00000 -0.01672 -0.01669 0.05172 D26 -2.24813 0.00536 0.00000 0.03014 0.03016 -2.21798 D27 2.00027 0.00490 0.00000 0.02577 0.02584 2.02612 D28 2.17903 -0.00696 0.00000 -0.02922 -0.02922 2.14981 D29 -0.13751 0.00176 0.00000 0.01763 0.01762 -0.11989 D30 -2.17229 0.00131 0.00000 0.01327 0.01331 -2.15898 D31 -2.10662 -0.00573 0.00000 -0.02328 -0.02331 -2.12993 D32 1.86002 0.00300 0.00000 0.02358 0.02354 1.88355 D33 -0.17476 0.00254 0.00000 0.01921 0.01922 -0.15554 D34 -0.77775 -0.00096 0.00000 0.00470 0.00464 -0.77311 D35 -1.29083 -0.00048 0.00000 0.00516 0.00515 -1.28569 D36 -0.47899 -0.00006 0.00000 0.00616 0.00613 -0.47286 D37 1.46779 -0.00117 0.00000 0.00034 0.00035 1.46814 D38 0.95470 -0.00069 0.00000 0.00080 0.00086 0.95556 D39 1.76655 -0.00027 0.00000 0.00180 0.00184 1.76839 D40 -2.84520 0.00311 0.00000 0.01922 0.01919 -2.82601 D41 2.92490 0.00358 0.00000 0.01968 0.01970 2.94460 D42 -2.54644 0.00400 0.00000 0.02068 0.02068 -2.52576 D43 1.02751 0.00133 0.00000 0.00905 0.00940 1.03691 D44 1.31942 0.00176 0.00000 0.00597 0.00635 1.32576 D45 1.18776 0.00193 0.00000 0.00088 0.00126 1.18902 D46 0.61657 0.00297 0.00000 0.00792 0.00798 0.62454 D47 0.62987 0.00335 0.00000 0.00351 0.00355 0.63341 D48 1.54994 0.00235 0.00000 0.00331 0.00371 1.55365 D49 0.20416 0.00339 0.00000 0.02031 0.02013 0.22429 D50 -1.01131 -0.00269 0.00000 -0.01231 -0.01233 -1.02363 D51 -0.71940 -0.00226 0.00000 -0.01539 -0.01539 -0.73478 D52 -0.85105 -0.00210 0.00000 -0.02048 -0.02047 -0.87153 D53 -1.42225 -0.00106 0.00000 -0.01344 -0.01375 -1.43600 D54 -1.40895 -0.00068 0.00000 -0.01785 -0.01819 -1.42713 D55 -0.48888 -0.00168 0.00000 -0.01805 -0.01802 -0.50690 D56 -1.83465 -0.00064 0.00000 -0.00105 -0.00160 -1.83626 D57 3.12833 -0.00121 0.00000 -0.00259 -0.00239 3.12594 D58 -2.86295 -0.00077 0.00000 -0.00567 -0.00545 -2.86840 D59 -2.99460 -0.00061 0.00000 -0.01076 -0.01054 -3.00514 D60 2.71739 0.00043 0.00000 -0.00372 -0.00382 2.71357 D61 2.73069 0.00081 0.00000 -0.00813 -0.00825 2.72244 D62 -2.63242 -0.00019 0.00000 -0.00833 -0.00809 -2.64051 D63 2.30498 0.00085 0.00000 0.00867 0.00833 2.31331 D64 -1.13698 -0.00129 0.00000 -0.01188 -0.01183 -1.14882 D65 0.15747 -0.00246 0.00000 -0.01133 -0.01121 0.14625 D66 -0.90361 -0.00131 0.00000 -0.01702 -0.01704 -0.92065 D67 -0.26216 -0.00070 0.00000 -0.01889 -0.01891 -0.28107 D68 -3.00341 -0.00076 0.00000 -0.00212 -0.00210 -3.00551 D69 -2.36196 -0.00015 0.00000 -0.00400 -0.00397 -2.36593 D70 -1.28820 -0.00169 0.00000 -0.00901 -0.00896 -1.29715 D71 0.12930 -0.00069 0.00000 -0.00197 -0.00193 0.12737 D72 0.16301 0.00042 0.00000 -0.00465 -0.00476 0.15826 D73 -2.77128 0.00136 0.00000 -0.01282 -0.01311 -2.78440 D74 2.71832 0.00164 0.00000 -0.01044 -0.01067 2.70765 D75 -1.97450 0.00109 0.00000 -0.01822 -0.01848 -1.99299 D76 2.63101 0.00123 0.00000 -0.00791 -0.00808 2.62293 D77 1.06128 0.00062 0.00000 0.01313 0.01315 1.07443 D78 3.11016 -0.00016 0.00000 -0.00041 -0.00039 3.10977 D79 2.33276 -0.00191 0.00000 -0.00484 -0.00489 2.32787 D80 -2.96060 0.00050 0.00000 0.00207 0.00214 -2.95847 D81 0.95412 0.00029 0.00000 0.00951 0.00938 0.96350 D82 1.19122 0.00094 0.00000 -0.00577 -0.00581 1.18541 D83 1.75758 -0.00229 0.00000 -0.00397 -0.00399 1.75360 D84 0.13986 -0.00078 0.00000 -0.00201 -0.00199 0.13787 D85 2.98805 0.00046 0.00000 0.00165 0.00169 2.98974 D86 -1.15983 0.00003 0.00000 -0.02379 -0.02409 -1.18392 D87 -3.04549 -0.00049 0.00000 -0.01786 -0.01820 -3.06368 D88 2.65413 -0.00067 0.00000 -0.01745 -0.01776 2.63637 D89 -2.99808 0.00000 0.00000 -0.01973 -0.02002 -3.01810 D90 1.54715 0.00034 0.00000 -0.01230 -0.01246 1.53469 D91 0.88592 0.00055 0.00000 0.01759 0.01753 0.90345 D92 1.88416 -0.00003 0.00000 -0.01246 -0.01245 1.87171 D93 -2.94346 -0.00112 0.00000 -0.00258 -0.00255 -2.94601 D94 2.85785 -0.00112 0.00000 -0.00321 -0.00317 2.85469 D95 2.22356 -0.00202 0.00000 -0.00842 -0.00841 2.21515 D96 3.12052 -0.00019 0.00000 -0.00007 0.00000 3.12052 D97 -1.57752 -0.00031 0.00000 -0.00478 -0.00470 -1.58222 D98 -0.04477 0.00019 0.00000 -0.00167 -0.00165 -0.04641 D99 3.07078 0.00034 0.00000 -0.00694 -0.00683 3.06395 D100 1.83070 -0.00027 0.00000 0.04600 0.04565 1.87634 D101 -2.91973 0.00023 0.00000 0.04912 0.04870 -2.87104 D102 0.19581 0.00038 0.00000 0.04385 0.04351 0.23933 D103 0.00418 0.00002 0.00000 0.00066 0.00065 0.00483 D104 -2.86919 -0.00027 0.00000 0.05095 0.05066 -2.81853 D105 2.87300 -0.00009 0.00000 -0.05303 -0.05309 2.81992 D106 -0.00037 -0.00038 0.00000 -0.00275 -0.00308 -0.00344 D107 0.06809 -0.00046 0.00000 0.00204 0.00201 0.07010 D108 -3.05252 -0.00064 0.00000 0.00617 0.00606 -3.04646 D109 1.10197 -0.00037 0.00000 -0.01098 -0.01091 1.09107 D110 -2.05202 -0.00036 0.00000 -0.01262 -0.01259 -2.06461 D111 -0.06542 0.00049 0.00000 -0.00163 -0.00161 -0.06703 D112 3.06377 0.00051 0.00000 -0.00327 -0.00329 3.06048 D113 0.03776 -0.00024 0.00000 0.00054 0.00053 0.03830 D114 2.92978 -0.00003 0.00000 -0.04798 -0.04807 2.88171 D115 -3.08849 -0.00020 0.00000 0.00267 0.00274 -3.08575 D116 -0.19648 0.00000 0.00000 -0.04584 -0.04586 -0.24234 D117 -1.17792 -0.00309 0.00000 -0.00055 -0.00060 -1.17852 D118 1.91066 -0.00446 0.00000 -0.01552 -0.01558 1.89508 D119 1.04372 0.00492 0.00000 0.01945 0.01954 1.06326 D120 -2.91468 -0.00272 0.00000 -0.02375 -0.02347 -2.93815 D121 -0.91899 -0.00143 0.00000 -0.01414 -0.01410 -0.93309 D122 1.08501 0.00072 0.00000 -0.00473 -0.00473 1.08028 D123 3.00681 0.00252 0.00000 0.00190 0.00185 3.00866 D124 -1.14325 0.00176 0.00000 -0.00154 -0.00109 -1.14434 D125 -0.98751 -0.00245 0.00000 -0.01290 -0.01297 -1.00047 D126 0.93429 -0.00065 0.00000 -0.00627 -0.00638 0.92791 D127 3.06742 -0.00141 0.00000 -0.00972 -0.00933 3.05809 D128 -3.08484 -0.00166 0.00000 -0.00692 -0.00714 -3.09198 D129 -1.16304 0.00014 0.00000 -0.00029 -0.00055 -1.16359 D130 0.97009 -0.00062 0.00000 -0.00373 -0.00350 0.96659 D131 1.27247 0.00178 0.00000 -0.01625 -0.01628 1.25618 D132 -1.79645 0.00344 0.00000 -0.00100 -0.00106 -1.79752 D133 -1.17768 -0.00005 0.00000 0.01247 0.01259 -1.16510 D134 3.06726 -0.00173 0.00000 0.00339 0.00338 3.07064 D135 1.05488 -0.00080 0.00000 0.00561 0.00571 1.06058 D136 -2.93050 -0.00330 0.00000 -0.01232 -0.01246 -2.94296 D137 -1.00417 -0.00191 0.00000 -0.00535 -0.00536 -1.00953 D138 1.18942 -0.00239 0.00000 -0.00235 -0.00210 1.18732 D139 -0.85433 0.00059 0.00000 -0.00642 -0.00657 -0.86090 D140 1.07200 0.00198 0.00000 0.00055 0.00053 1.07253 D141 -3.01760 0.00150 0.00000 0.00355 0.00379 -3.01381 D142 1.24706 -0.00175 0.00000 -0.01199 -0.01213 1.23493 D143 -3.10980 -0.00036 0.00000 -0.00501 -0.00503 -3.11482 D144 -0.91621 -0.00084 0.00000 -0.00201 -0.00176 -0.91798 D145 1.84718 -0.00036 0.00000 0.01350 0.01362 1.86080 D146 -1.32046 -0.00020 0.00000 0.00823 0.00844 -1.31202 D147 -0.04668 0.00077 0.00000 0.00477 0.00481 -0.04187 D148 -1.81288 0.00025 0.00000 -0.01781 -0.01784 -1.83072 D149 1.59694 -0.00005 0.00000 0.03247 0.03217 1.62911 D150 1.77037 0.00054 0.00000 0.02325 0.02331 1.79368 D151 -1.64399 0.00044 0.00000 -0.03045 -0.03043 -1.67442 D152 -1.89690 -0.00015 0.00000 -0.00388 -0.00394 -1.90085 D153 1.26003 -0.00011 0.00000 -0.00174 -0.00173 1.25829 Item Value Threshold Converged? Maximum Force 0.019517 0.000450 NO RMS Force 0.003200 0.000300 NO Maximum Displacement 0.082438 0.001800 NO RMS Displacement 0.011760 0.001200 NO Predicted change in Energy=-3.015872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.089496 4.573688 -0.017070 2 6 0 6.313601 3.918510 -0.001495 3 6 0 6.306896 2.506397 -0.029285 4 6 0 5.080090 1.856989 -0.010020 5 6 0 3.978323 2.474576 0.802657 6 6 0 3.992078 4.006838 0.842886 7 1 0 5.059353 5.671622 -0.113906 8 1 0 7.266628 4.464749 -0.032050 9 1 0 7.251141 1.956719 -0.146931 10 1 0 5.038474 0.763205 -0.136212 11 1 0 4.080396 2.162228 1.880871 12 1 0 2.998237 2.049555 0.449790 13 1 0 3.971962 4.442344 1.871392 14 1 0 3.041763 4.345413 0.340535 15 6 0 4.604096 2.480529 -2.165948 16 6 0 3.168237 2.097962 -2.218760 17 8 0 2.381350 3.270475 -2.186771 18 6 0 3.258586 4.375181 -2.210402 19 6 0 4.658250 3.876380 -2.165071 20 8 0 2.572890 1.039894 -2.307543 21 8 0 2.751019 5.481054 -2.276119 22 1 0 5.512980 4.509212 -2.408668 23 1 0 5.422554 1.804468 -2.417789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388500 0.000000 3 C 2.399146 1.412402 0.000000 4 C 2.716724 2.402392 1.388220 0.000000 5 C 2.512553 2.860966 2.472932 1.501915 0.000000 6 C 1.505048 2.471892 2.893162 2.555987 1.532851 7 H 1.102609 2.158512 3.403259 3.816104 3.497115 8 H 2.179908 1.098896 2.180879 3.403211 3.933252 9 H 3.396778 2.179164 1.098902 2.177648 3.446916 10 H 3.812686 3.405884 2.158482 1.101825 2.221303 11 H 3.230418 3.408084 2.953718 2.160563 1.127177 12 H 3.310976 3.832530 3.374232 2.140706 1.125045 13 H 2.198277 3.043908 3.579438 3.384039 2.239273 14 H 2.091219 3.317250 3.765612 3.235726 2.142599 15 C 3.038848 3.110474 2.732311 2.294209 3.033849 16 C 3.829869 4.257226 3.848610 2.931174 3.150720 17 O 3.706753 4.545104 4.544059 3.744247 3.481444 18 C 2.863972 3.797490 4.188295 3.807997 3.634397 19 C 2.299156 2.724522 3.025966 2.983310 3.351830 20 O 4.905841 5.253304 4.613447 3.497472 3.702283 21 O 3.375662 4.506379 5.151806 4.867610 4.474823 22 H 2.429658 2.604689 3.209833 3.602109 4.099697 23 H 3.680076 3.331908 2.641916 2.432569 3.592509 6 7 8 9 10 6 C 0.000000 7 H 2.196823 0.000000 8 H 3.420216 2.517004 0.000000 9 H 3.975452 4.313413 2.510707 0.000000 10 H 3.546087 4.908512 4.321683 2.514057 0.000000 11 H 2.118443 4.153714 4.371836 3.769329 2.635110 12 H 2.230067 4.205392 4.927930 4.295566 2.482069 13 H 1.117092 2.575840 3.805052 4.583118 4.324810 14 H 1.126982 2.456830 4.242941 4.864396 4.128723 15 C 3.428887 3.821152 3.947116 3.370112 2.694014 16 C 3.700838 4.558265 5.213463 4.580669 3.101027 17 O 3.509344 4.151382 5.471294 5.440750 4.189451 18 C 3.161685 3.052673 4.562635 5.103662 4.529529 19 C 3.083604 2.755187 3.420467 3.805401 3.735331 20 O 4.554345 5.696266 6.240087 5.234009 3.297020 21 O 3.666297 3.168578 5.143875 6.099630 5.663016 22 H 3.624655 2.612069 2.953908 3.827777 4.407014 23 H 4.186729 4.516046 4.021126 2.919539 2.537191 11 12 13 14 15 11 H 0.000000 12 H 1.797709 0.000000 13 H 2.282712 2.948649 0.000000 14 H 2.866652 2.298868 1.793932 0.000000 15 C 4.092960 3.099453 4.533037 3.493011 0.000000 16 C 4.200374 2.674398 4.782410 3.408375 1.486889 17 O 4.545402 2.970294 4.513536 2.824697 2.359035 18 C 4.723457 3.543012 4.144207 2.560307 2.324237 19 C 4.431917 3.595891 4.133321 3.018457 1.396901 20 O 4.590754 2.967023 5.567546 4.261293 2.494249 21 O 5.482921 4.389406 4.446512 2.867244 3.528340 22 H 5.095172 4.532618 4.549518 3.700251 2.236187 23 H 4.517506 3.763030 5.240198 4.442175 1.091035 16 17 18 19 20 16 C 0.000000 17 O 1.412445 0.000000 18 C 2.279026 1.410843 0.000000 19 C 2.320732 2.356240 1.486578 0.000000 20 O 1.217304 2.242045 3.406428 3.523448 0.000000 21 O 3.409205 2.243056 1.218565 2.494963 4.444842 22 H 3.368681 3.375027 2.267060 1.091044 4.548684 23 H 2.282038 3.384001 3.366649 2.222802 2.952510 21 22 23 21 O 0.000000 22 H 2.930951 0.000000 23 H 4.546917 2.706270 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 1.414933 1.316658 0.088790 2 6 0 2.290893 0.649859 -0.757381 3 6 0 2.238835 -0.761362 -0.782370 4 6 0 1.359433 -1.399490 0.081689 5 6 0 1.147345 -0.786910 1.436501 6 6 0 1.215498 0.744135 1.466329 7 1 0 1.347554 2.416445 0.047889 8 1 0 2.964012 1.187617 -1.439510 9 1 0 2.823349 -1.317570 -1.528401 10 1 0 1.220086 -2.490285 0.012629 11 1 0 1.965348 -1.120312 2.136673 12 1 0 0.190166 -1.196053 1.863276 13 1 0 1.926006 1.160498 2.221122 14 1 0 0.190643 1.100938 1.770390 15 6 0 -0.471245 -0.731304 -1.128906 16 6 0 -1.545531 -1.099343 -0.169065 17 8 0 -2.064527 0.079690 0.410179 18 6 0 -1.429920 1.176375 -0.210332 19 6 0 -0.404217 0.663717 -1.156393 20 8 0 -2.055311 -2.149939 0.174738 21 8 0 -1.817926 2.287992 0.103765 22 1 0 0.051723 1.292955 -1.922263 23 1 0 -0.072919 -1.410179 -1.884434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1925938 0.8355574 0.6549706 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.8589811980 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.407568205625E-01 A.U. after 14 cycles Convg = 0.6265D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.69D-01 Max=4.49D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.32D-02 Max=3.81D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.53D-03 Max=1.10D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.55D-03 Max=4.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.69D-04 Max=5.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.70D-05 Max=9.68D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.29D-05 Max=1.39D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.39D-06 Max=2.08D-05 LinEq1: Iter= 8 NonCon= 41 RMS=3.60D-07 Max=3.85D-06 LinEq1: Iter= 9 NonCon= 5 RMS=7.03D-08 Max=1.05D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.48D-08 Max=2.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.10 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 0.021439319 0.002835432 0.045287318 2 6 -0.010748128 0.004879626 -0.001361375 3 6 -0.011419941 -0.007319382 0.001138780 4 6 0.016004567 0.006013035 0.030943096 5 6 0.002724406 0.002533216 0.000535039 6 6 -0.013288316 -0.009734529 -0.047863781 7 1 -0.002103486 -0.001078987 -0.007836064 8 1 -0.000518818 0.000242844 -0.007654742 9 1 -0.000764329 -0.000038512 -0.004146674 10 1 -0.003514141 0.001708977 -0.004285405 11 1 0.003456744 -0.007356278 -0.002683926 12 1 -0.000119304 0.006355275 -0.000778463 13 1 0.008259411 -0.003579703 -0.000829684 14 1 -0.005938866 0.002155566 0.004082355 15 6 0.002426040 0.020537449 -0.004415732 16 6 0.003470280 0.003044846 0.002393624 17 8 0.000816205 -0.000705020 -0.002027370 18 6 0.001738974 -0.001504468 0.002265099 19 6 -0.001372800 -0.015190611 -0.004697692 20 8 -0.003826422 -0.003217810 0.000907202 21 8 -0.002811439 0.001284612 0.000549502 22 1 -0.001169355 0.000224443 0.000052652 23 1 -0.002740602 -0.002090021 0.000426240 ------------------------------------------------------------------- Cartesian Forces: Max 0.047863781 RMS 0.010696717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013136195 RMS 0.002405071 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02334 0.00029 0.00065 0.00098 0.00320 Eigenvalues --- 0.00453 0.00484 0.00618 0.00830 0.00897 Eigenvalues --- 0.01067 0.01213 0.01385 0.01573 0.01666 Eigenvalues --- 0.01864 0.01961 0.02026 0.02122 0.02309 Eigenvalues --- 0.02488 0.02574 0.02729 0.02973 0.03176 Eigenvalues --- 0.03318 0.03606 0.03870 0.04000 0.04430 Eigenvalues --- 0.05140 0.05391 0.07290 0.07996 0.09713 Eigenvalues --- 0.09860 0.10842 0.11179 0.12627 0.16170 Eigenvalues --- 0.17112 0.21161 0.21951 0.25381 0.25710 Eigenvalues --- 0.27671 0.28387 0.30100 0.32539 0.33965 Eigenvalues --- 0.35169 0.35572 0.36130 0.36228 0.36362 Eigenvalues --- 0.37129 0.37426 0.43514 0.49749 0.53107 Eigenvalues --- 0.62237 0.74783 0.881471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 D105 D104 R22 1 0.48309 0.47903 0.14029 -0.13920 0.13758 D1 D15 D116 D2 D17 1 -0.13258 0.13174 0.13154 -0.13131 0.13092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03887 -0.08469 0.01671 -0.02334 2 R2 0.01347 -0.01454 0.00002 0.00029 3 R3 0.00370 -0.00020 -0.00027 0.00065 4 R4 -0.03736 0.08876 -0.00214 0.00098 5 R5 0.00034 0.00020 0.00030 0.00320 6 R6 0.04531 -0.08372 -0.00206 0.00453 7 R7 0.00034 0.00038 0.00046 0.00484 8 R8 0.02438 -0.01017 0.00053 0.00618 9 R9 0.00394 -0.00108 0.00154 0.00830 10 R10 0.01376 0.00162 -0.00149 0.00897 11 R11 -0.00485 0.00075 0.00172 0.01067 12 R12 -0.00262 0.00383 0.00055 0.01213 13 R13 -0.00170 0.00140 -0.00166 0.01385 14 R14 -0.00594 0.00489 -0.00142 0.01573 15 R15 -0.09563 0.08434 -0.00801 0.01666 16 R16 -0.15196 0.04665 -0.00697 0.01864 17 R17 0.04516 0.02494 -0.00165 0.01961 18 R18 -0.09080 0.08870 0.00228 0.02026 19 R19 0.00842 0.02809 0.00099 0.02122 20 R20 -0.07591 0.02252 0.00483 0.02309 21 R21 -0.02258 0.04511 -0.00705 0.02488 22 R22 -0.14143 0.13758 -0.00241 0.02574 23 R23 0.09692 -0.01782 -0.01122 0.02729 24 R24 0.10683 -0.01103 0.00725 0.02973 25 R25 0.00275 0.00984 -0.00499 0.03176 26 R26 0.05177 -0.08840 -0.00676 0.03318 27 R27 0.00762 -0.00215 0.00176 0.03606 28 R28 0.01423 0.00167 0.00316 0.03870 29 R29 -0.02211 -0.00404 -0.00909 0.04000 30 R30 0.00366 -0.00042 -0.00880 0.04430 31 R31 -0.01007 0.01167 -0.00076 0.05140 32 R32 -0.01166 -0.00378 -0.00139 0.05391 33 R33 0.00762 -0.00217 -0.00097 0.07290 34 R34 -0.39084 0.47903 0.00895 0.07996 35 R35 -0.39598 0.48309 0.00179 0.09713 36 A1 -0.02996 0.05021 0.00127 0.09860 37 A2 -0.01370 0.02222 0.00021 0.10842 38 A3 -0.01090 0.00179 0.00037 0.11179 39 A4 -0.01257 0.01656 -0.00144 0.12627 40 A5 0.00297 0.01819 0.00191 0.16170 41 A6 0.01017 -0.03459 -0.00022 0.17112 42 A7 -0.00654 0.01835 0.00288 0.21161 43 A8 0.00718 -0.03589 -0.00492 0.21951 44 A9 0.00022 0.01774 0.00035 0.25381 45 A10 -0.02850 0.04428 -0.00094 0.25710 46 A11 -0.01407 0.01924 0.00362 0.27671 47 A12 -0.00740 0.00216 0.00109 0.28387 48 A13 -0.02117 0.01413 0.00802 0.30100 49 A14 -0.00065 -0.01515 -0.00239 0.32539 50 A15 0.00987 0.00882 -0.00335 0.33965 51 A16 0.01526 -0.00434 0.00039 0.35169 52 A17 -0.01111 -0.01201 0.00183 0.35572 53 A18 0.01052 0.00694 -0.00069 0.36130 54 A19 -0.00639 0.02373 0.00229 0.36228 55 A20 -0.00914 -0.02380 0.00166 0.36362 56 A21 0.01097 0.00875 -0.00040 0.37129 57 A22 -0.01201 -0.00604 -0.00013 0.37426 58 A23 0.01462 -0.01068 0.00552 0.43514 59 A24 0.00716 0.00946 0.00236 0.49749 60 A25 -0.02881 0.05704 0.00059 0.53107 61 A26 -0.01633 0.05003 -0.01729 0.62237 62 A27 -0.04504 0.05028 0.00683 0.74783 63 A28 0.01285 -0.00393 0.00381 0.88147 64 A29 -0.08070 0.07871 0.000001000.00000 65 A30 -0.06147 0.05918 0.000001000.00000 66 A31 -0.06472 0.06151 0.000001000.00000 67 A32 -0.06435 0.06475 0.000001000.00000 68 A33 -0.07777 0.07725 0.000001000.00000 69 A34 -0.05079 0.04459 0.000001000.00000 70 A35 -0.06798 0.05077 0.000001000.00000 71 A36 0.01252 -0.01176 0.000001000.00000 72 A37 0.01989 -0.01996 0.000001000.00000 73 A38 -0.01371 0.00278 0.000001000.00000 74 A39 0.00630 -0.02037 0.000001000.00000 75 A40 0.00479 -0.00509 0.000001000.00000 76 A41 0.00953 -0.01460 0.000001000.00000 77 A42 -0.00384 -0.00265 0.000001000.00000 78 A43 0.01611 -0.01601 0.000001000.00000 79 A44 -0.01678 0.00615 0.000001000.00000 80 A45 0.00420 0.00088 0.000001000.00000 81 A46 -0.01336 0.00269 0.000001000.00000 82 A47 -0.00812 -0.00992 0.000001000.00000 83 A48 -0.00436 -0.01025 0.000001000.00000 84 A49 -0.01765 0.00643 0.000001000.00000 85 A50 0.08330 -0.09668 0.000001000.00000 86 A51 -0.00920 0.01400 0.000001000.00000 87 A52 0.03568 0.02480 0.000001000.00000 88 A53 -0.07360 0.00391 0.000001000.00000 89 A54 0.00296 -0.01255 0.000001000.00000 90 A55 -0.04676 0.03715 0.000001000.00000 91 A56 -0.00551 -0.01066 0.000001000.00000 92 A57 -0.01924 0.00398 0.000001000.00000 93 A58 0.02475 0.00660 0.000001000.00000 94 A59 0.02152 -0.01372 0.000001000.00000 95 A60 0.03259 -0.00196 0.000001000.00000 96 A61 0.00891 -0.00418 0.000001000.00000 97 A62 -0.00328 -0.01116 0.000001000.00000 98 A63 0.03275 0.00915 0.000001000.00000 99 A64 -0.02944 0.00188 0.000001000.00000 100 A65 0.07649 -0.09486 0.000001000.00000 101 A66 0.00134 0.01449 0.000001000.00000 102 A67 -0.02318 0.03821 0.000001000.00000 103 A68 -0.02138 -0.01051 0.000001000.00000 104 A69 -0.00844 -0.00363 0.000001000.00000 105 A70 0.04408 -0.05853 0.000001000.00000 106 A71 0.02062 -0.06097 0.000001000.00000 107 A72 0.02758 -0.00515 0.000001000.00000 108 A73 0.04474 -0.05962 0.000001000.00000 109 A74 0.02072 -0.05308 0.000001000.00000 110 A75 0.03482 -0.01895 0.000001000.00000 111 A76 0.05677 -0.04565 0.000001000.00000 112 A77 0.02110 -0.01848 0.000001000.00000 113 A78 0.06173 -0.05846 0.000001000.00000 114 A79 0.01075 -0.00498 0.000001000.00000 115 A80 0.06060 -0.05048 0.000001000.00000 116 A81 0.05805 -0.07399 0.000001000.00000 117 D1 0.07558 -0.13258 0.000001000.00000 118 D2 0.08564 -0.13131 0.000001000.00000 119 D3 -0.02217 -0.00403 0.000001000.00000 120 D4 -0.01211 -0.00275 0.000001000.00000 121 D5 -0.07858 0.12648 0.000001000.00000 122 D6 -0.10936 0.11827 0.000001000.00000 123 D7 -0.09878 0.12325 0.000001000.00000 124 D8 0.01413 -0.00064 0.000001000.00000 125 D9 -0.01664 -0.00884 0.000001000.00000 126 D10 -0.00607 -0.00386 0.000001000.00000 127 D11 0.01193 -0.00302 0.000001000.00000 128 D12 0.02303 0.00051 0.000001000.00000 129 D13 0.00235 -0.00636 0.000001000.00000 130 D14 0.01344 -0.00283 0.000001000.00000 131 D15 -0.09254 0.13174 0.000001000.00000 132 D16 0.01514 -0.00765 0.000001000.00000 133 D17 -0.10421 0.13092 0.000001000.00000 134 D18 0.00347 -0.00846 0.000001000.00000 135 D19 0.07849 -0.12270 0.000001000.00000 136 D20 0.07307 -0.11557 0.000001000.00000 137 D21 0.05548 -0.12059 0.000001000.00000 138 D22 -0.02710 0.01625 0.000001000.00000 139 D23 -0.03252 0.02338 0.000001000.00000 140 D24 -0.05011 0.01836 0.000001000.00000 141 D25 0.00273 -0.00499 0.000001000.00000 142 D26 0.03241 0.01223 0.000001000.00000 143 D27 0.02068 0.01097 0.000001000.00000 144 D28 0.00034 -0.01870 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0.03291 0.000001000.00000 237 D121 -0.04611 0.03790 0.000001000.00000 238 D122 -0.01406 0.00994 0.000001000.00000 239 D123 0.01340 0.00481 0.000001000.00000 240 D124 -0.00949 -0.00596 0.000001000.00000 241 D125 -0.00212 -0.01019 0.000001000.00000 242 D126 0.02534 -0.01533 0.000001000.00000 243 D127 0.00245 -0.02610 0.000001000.00000 244 D128 -0.01142 0.01597 0.000001000.00000 245 D129 0.01604 0.01083 0.000001000.00000 246 D130 -0.00685 0.00006 0.000001000.00000 247 D131 -0.04959 0.04659 0.000001000.00000 248 D132 -0.06126 0.04578 0.000001000.00000 249 D133 0.02367 -0.03714 0.000001000.00000 250 D134 0.01825 -0.03000 0.000001000.00000 251 D135 0.00065 -0.03503 0.000001000.00000 252 D136 -0.01109 0.00461 0.000001000.00000 253 D137 0.00508 -0.00173 0.000001000.00000 254 D138 -0.05404 -0.01396 0.000001000.00000 255 D139 -0.02300 0.02223 0.000001000.00000 256 D140 -0.00683 0.01589 0.000001000.00000 257 D141 -0.06595 0.00366 0.000001000.00000 258 D142 -0.01094 0.00000 0.000001000.00000 259 D143 0.00523 -0.00634 0.000001000.00000 260 D144 -0.05389 -0.01857 0.000001000.00000 261 D145 -0.01716 -0.01460 0.000001000.00000 262 D146 -0.01678 -0.01748 0.000001000.00000 263 D147 0.00491 0.00012 0.000001000.00000 264 D148 -0.06792 0.05291 0.000001000.00000 265 D149 0.08111 -0.08645 0.000001000.00000 266 D150 0.07277 -0.05264 0.000001000.00000 267 D151 -0.06643 0.08750 0.000001000.00000 268 D152 0.02503 0.00170 0.000001000.00000 269 D153 0.02162 0.01138 0.000001000.00000 RFO step: Lambda0=8.710728865D-03 Lambda=-1.68045100D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.01150956 RMS(Int)= 0.00025902 Iteration 2 RMS(Cart)= 0.00016426 RMS(Int)= 0.00017176 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62389 -0.01194 0.00000 0.00503 0.00505 2.62893 R2 2.84413 -0.00718 0.00000 -0.00857 -0.00845 2.83567 R3 2.08363 -0.00033 0.00000 -0.00014 -0.00014 2.08349 R4 2.66905 0.00156 0.00000 -0.01074 -0.01091 2.65814 R5 2.07661 -0.00012 0.00000 0.00002 0.00002 2.07663 R6 2.62336 -0.01314 0.00000 0.00480 0.00462 2.62798 R7 2.07662 -0.00019 0.00000 -0.00003 -0.00003 2.07659 R8 2.83821 -0.00905 0.00000 -0.00830 -0.00850 2.82971 R9 2.08215 -0.00107 0.00000 0.00014 0.00014 2.08229 R10 2.89667 -0.00288 0.00000 -0.00601 -0.00589 2.89078 R11 2.13006 -0.00022 0.00000 0.00032 0.00032 2.13038 R12 2.12603 0.00056 0.00000 -0.00168 -0.00178 2.12424 R13 2.11100 -0.00231 0.00000 0.00248 0.00248 2.11348 R14 2.12969 -0.00060 0.00000 -0.00184 -0.00169 2.12800 R15 5.05388 -0.00068 0.00000 -0.04019 -0.04018 5.01370 R16 5.61304 0.00005 0.00000 -0.01948 -0.01972 5.59332 R17 5.60686 0.00063 0.00000 -0.02083 -0.02079 5.58607 R18 6.60083 -0.00470 0.00000 -0.04618 -0.04590 6.55494 R19 6.44090 -0.00304 0.00000 -0.02705 -0.02702 6.41388 R20 5.33790 -0.00041 0.00000 -0.01540 -0.01525 5.32265 R21 4.83828 -0.00144 0.00000 -0.03120 -0.03107 4.80721 R22 5.70406 -0.00106 0.00000 -0.05231 -0.05210 5.65196 R23 8.05268 -0.00082 0.00000 -0.01338 -0.01345 8.03923 R24 5.41831 -0.00056 0.00000 -0.01411 -0.01405 5.40425 R25 2.80981 0.00042 0.00000 -0.00044 -0.00054 2.80927 R26 2.63976 -0.01065 0.00000 0.00736 0.00737 2.64714 R27 2.06176 -0.00086 0.00000 0.00051 0.00051 2.06227 R28 2.66913 -0.00112 0.00000 -0.00120 -0.00137 2.66776 R29 2.30037 0.00371 0.00000 0.00222 0.00226 2.30263 R30 2.66611 -0.00083 0.00000 -0.00018 -0.00043 2.66567 R31 2.80923 0.00149 0.00000 -0.00035 -0.00028 2.80894 R32 2.30275 0.00277 0.00000 0.00136 0.00120 2.30395 R33 2.06177 -0.00080 0.00000 0.00050 0.00050 2.06227 R34 4.34478 0.00662 0.00000 -0.09399 -0.09421 4.25057 R35 4.33543 0.00766 0.00000 -0.08726 -0.08729 4.24814 A1 2.04733 0.00373 0.00000 0.00750 0.00759 2.05492 A2 2.08857 -0.00066 0.00000 0.00038 0.00017 2.08874 A3 1.98809 0.00152 0.00000 0.00980 0.00938 1.99746 A4 2.05710 -0.00019 0.00000 -0.00172 -0.00169 2.05541 A5 2.12906 -0.00057 0.00000 -0.00563 -0.00573 2.12333 A6 2.09503 0.00069 0.00000 0.00622 0.00612 2.10114 A7 2.06193 0.00012 0.00000 -0.00342 -0.00357 2.05836 A8 2.09224 0.00052 0.00000 0.00666 0.00665 2.09889 A9 2.12568 -0.00076 0.00000 -0.00457 -0.00455 2.12113 A10 2.05266 0.00374 0.00000 0.00455 0.00459 2.05724 A11 2.08998 -0.00032 0.00000 0.00048 0.00047 2.09045 A12 2.02914 -0.00081 0.00000 -0.00133 -0.00139 2.02775 A13 2.00277 -0.00084 0.00000 -0.00637 -0.00618 1.99658 A14 1.91475 -0.00388 0.00000 -0.01689 -0.01689 1.89786 A15 1.89020 0.00300 0.00000 0.01412 0.01401 1.90421 A16 1.82460 0.00367 0.00000 0.02188 0.02184 1.84644 A17 1.97543 -0.00189 0.00000 -0.01227 -0.01228 1.96315 A18 1.84858 -0.00025 0.00000 -0.00088 -0.00077 1.84781 A19 1.94769 0.00048 0.00000 0.00461 0.00410 1.95179 A20 1.97400 -0.00390 0.00000 -0.02463 -0.02495 1.94905 A21 1.82039 0.00450 0.00000 0.02881 0.02864 1.84903 A22 1.99732 -0.00223 0.00000 -0.01930 -0.01951 1.97781 A23 1.85568 0.00212 0.00000 0.01592 0.01554 1.87122 A24 1.85260 0.00019 0.00000 0.00263 0.00305 1.85565 A25 1.82425 -0.00025 0.00000 -0.01234 -0.01236 1.81189 A26 1.87973 0.00063 0.00000 -0.00505 -0.00506 1.87468 A27 2.14709 0.00009 0.00000 -0.01268 -0.01272 2.13437 A28 0.77445 0.00004 0.00000 0.00220 0.00220 0.77665 A29 1.35134 -0.00200 0.00000 -0.03644 -0.03628 1.31507 A30 1.67631 -0.00182 0.00000 -0.02991 -0.02973 1.64658 A31 2.07332 -0.00171 0.00000 -0.02956 -0.02944 2.04388 A32 1.95649 -0.00186 0.00000 -0.02992 -0.02981 1.92668 A33 1.44219 -0.00227 0.00000 -0.03538 -0.03527 1.40692 A34 1.70797 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2.20216 -0.00039 0.00000 -0.00062 -0.00089 2.20128 A54 0.73822 -0.00012 0.00000 0.00345 0.00335 0.74158 A55 1.60140 -0.00033 0.00000 -0.01052 -0.01052 1.59088 A56 1.90033 -0.00018 0.00000 0.00049 0.00064 1.90097 A57 2.34411 0.00145 0.00000 0.00295 0.00279 2.34690 A58 2.03838 -0.00127 0.00000 -0.00353 -0.00352 2.03486 A59 0.81437 -0.00049 0.00000 0.00237 0.00228 0.81665 A60 1.77990 -0.00105 0.00000 -0.00433 -0.00440 1.77550 A61 1.87887 -0.00138 0.00000 0.00113 0.00105 1.87992 A62 1.89884 -0.00077 0.00000 0.00072 0.00083 1.89967 A63 2.04038 -0.00122 0.00000 -0.00463 -0.00483 2.03555 A64 2.34385 0.00198 0.00000 0.00390 0.00399 2.34784 A65 2.11151 -0.00037 0.00000 0.03448 0.03456 2.14607 A66 1.87419 0.00121 0.00000 -0.00165 -0.00174 1.87245 A67 2.22663 -0.00057 0.00000 -0.01076 -0.01135 2.21528 A68 2.13670 -0.00058 0.00000 -0.00239 -0.00290 2.13379 A69 0.54089 -0.00033 0.00000 0.00031 0.00022 0.54111 A70 1.60353 -0.00219 0.00000 0.00745 0.00752 1.61105 A71 1.85753 -0.00327 0.00000 -0.01638 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0.02506 0.02513 2.05125 D28 2.14981 -0.00555 0.00000 -0.02963 -0.02962 2.12019 D29 -0.11989 0.00155 0.00000 0.01841 0.01840 -0.10149 D30 -2.15898 0.00117 0.00000 0.01548 0.01554 -2.14345 D31 -2.12993 -0.00459 0.00000 -0.02367 -0.02372 -2.15365 D32 1.88355 0.00252 0.00000 0.02437 0.02430 1.90785 D33 -0.15554 0.00214 0.00000 0.02144 0.02144 -0.13410 D34 -0.77311 -0.00082 0.00000 0.00497 0.00493 -0.76818 D35 -1.28569 -0.00052 0.00000 0.00525 0.00526 -1.28043 D36 -0.47286 -0.00012 0.00000 0.00714 0.00712 -0.46574 D37 1.46814 -0.00096 0.00000 -0.00142 -0.00139 1.46675 D38 0.95556 -0.00065 0.00000 -0.00115 -0.00106 0.95450 D39 1.76839 -0.00026 0.00000 0.00075 0.00080 1.76919 D40 -2.82601 0.00235 0.00000 0.01811 0.01809 -2.80792 D41 2.94460 0.00265 0.00000 0.01838 0.01842 2.96302 D42 -2.52576 0.00305 0.00000 0.02027 0.02028 -2.50548 D43 1.03691 0.00143 0.00000 0.01279 0.01315 1.05007 D44 1.32576 0.00178 0.00000 0.00988 0.01024 1.33601 D45 1.18902 0.00185 0.00000 0.00486 0.00522 1.19424 D46 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-1.14882 -0.00113 0.00000 -0.01206 -0.01201 -1.16082 D65 0.14625 -0.00195 0.00000 -0.01090 -0.01077 0.13549 D66 -0.92065 -0.00106 0.00000 -0.01632 -0.01633 -0.93699 D67 -0.28107 -0.00069 0.00000 -0.01867 -0.01867 -0.29975 D68 -3.00551 -0.00056 0.00000 -0.00255 -0.00254 -3.00805 D69 -2.36593 -0.00020 0.00000 -0.00490 -0.00488 -2.37081 D70 -1.29715 -0.00147 0.00000 -0.01012 -0.01006 -1.30721 D71 0.12737 -0.00051 0.00000 -0.00232 -0.00230 0.12507 D72 0.15826 0.00040 0.00000 -0.00215 -0.00220 0.15606 D73 -2.78440 0.00105 0.00000 -0.01049 -0.01076 -2.79516 D74 2.70765 0.00122 0.00000 -0.00769 -0.00790 2.69976 D75 -1.99299 0.00090 0.00000 -0.01522 -0.01546 -2.00845 D76 2.62293 0.00098 0.00000 -0.00515 -0.00530 2.61762 D77 1.07443 0.00044 0.00000 0.01229 0.01233 1.08676 D78 3.10977 -0.00013 0.00000 -0.00043 -0.00041 3.10936 D79 2.32787 -0.00131 0.00000 -0.00473 -0.00477 2.32310 D80 -2.95847 0.00036 0.00000 0.00204 0.00211 -2.95636 D81 0.96350 0.00021 0.00000 0.00842 0.00831 0.97181 D82 1.18541 0.00063 0.00000 -0.00641 -0.00646 1.17896 D83 1.75360 -0.00156 0.00000 -0.00363 -0.00365 1.74995 D84 0.13787 -0.00059 0.00000 -0.00259 -0.00257 0.13530 D85 2.98974 0.00038 0.00000 0.00186 0.00191 2.99165 D86 -1.18392 -0.00015 0.00000 -0.02564 -0.02597 -1.20989 D87 -3.06368 -0.00043 0.00000 -0.01890 -0.01926 -3.08294 D88 2.63637 -0.00057 0.00000 -0.01847 -0.01880 2.61756 D89 -3.01810 -0.00011 0.00000 -0.02058 -0.02089 -3.03898 D90 1.53469 0.00011 0.00000 -0.01335 -0.01355 1.52114 D91 0.90345 0.00042 0.00000 0.01642 0.01637 0.91982 D92 1.87171 -0.00005 0.00000 -0.01273 -0.01272 1.85899 D93 -2.94601 -0.00084 0.00000 -0.00331 -0.00329 -2.94930 D94 2.85469 -0.00081 0.00000 -0.00330 -0.00326 2.85142 D95 2.21515 -0.00143 0.00000 -0.00834 -0.00833 2.20682 D96 3.12052 -0.00012 0.00000 -0.00018 -0.00012 3.12040 D97 -1.58222 -0.00018 0.00000 -0.00448 -0.00438 -1.58660 D98 -0.04641 0.00021 0.00000 -0.00084 -0.00081 -0.04722 D99 3.06395 0.00025 0.00000 -0.00449 -0.00436 3.05959 D100 1.87634 -0.00009 0.00000 0.04400 0.04356 1.91990 D101 -2.87104 0.00030 0.00000 0.04764 0.04713 -2.82390 D102 0.23933 0.00034 0.00000 0.04398 0.04358 0.28291 D103 0.00483 0.00003 0.00000 0.00045 0.00044 0.00527 D104 -2.81853 -0.00014 0.00000 0.05046 0.05017 -2.76836 D105 2.81992 -0.00014 0.00000 -0.05273 -0.05286 2.76706 D106 -0.00344 -0.00031 0.00000 -0.00272 -0.00312 -0.00657 D107 0.07010 -0.00047 0.00000 0.00094 0.00090 0.07101 D108 -3.04646 -0.00055 0.00000 0.00375 0.00363 -3.04283 D109 1.09107 -0.00016 0.00000 -0.01074 -0.01067 1.08040 D110 -2.06461 -0.00019 0.00000 -0.01150 -0.01147 -2.07607 D111 -0.06703 0.00050 0.00000 -0.00066 -0.00063 -0.06766 D112 3.06048 0.00047 0.00000 -0.00142 -0.00143 3.05905 D113 0.03830 -0.00028 0.00000 0.00006 0.00005 0.03834 D114 2.88171 -0.00014 0.00000 -0.04868 -0.04874 2.83297 D115 -3.08575 -0.00020 0.00000 0.00111 0.00116 -3.08459 D116 -0.24234 -0.00006 0.00000 -0.04763 -0.04763 -0.28996 D117 -1.17852 -0.00247 0.00000 -0.00152 -0.00155 -1.18007 D118 1.89508 -0.00372 0.00000 -0.02044 -0.02048 1.87460 D119 1.06326 0.00411 0.00000 0.02146 0.02155 1.08481 D120 -2.93815 -0.00207 0.00000 -0.02341 -0.02315 -2.96130 D121 -0.93309 -0.00107 0.00000 -0.01512 -0.01513 -0.94822 D122 1.08028 0.00054 0.00000 -0.00528 -0.00528 1.07500 D123 3.00866 0.00179 0.00000 0.00093 0.00090 3.00956 D124 -1.14434 0.00120 0.00000 -0.00178 -0.00129 -1.14563 D125 -1.00047 -0.00198 0.00000 -0.01258 -0.01263 -1.01310 D126 0.92791 -0.00072 0.00000 -0.00637 -0.00646 0.92146 D127 3.05809 -0.00131 0.00000 -0.00908 -0.00865 3.04945 D128 -3.09198 -0.00117 0.00000 -0.00653 -0.00676 -3.09874 D129 -1.16359 0.00008 0.00000 -0.00032 -0.00059 -1.16418 D130 0.96659 -0.00051 0.00000 -0.00303 -0.00278 0.96381 D131 1.25618 0.00131 0.00000 -0.01454 -0.01460 1.24158 D132 -1.79752 0.00274 0.00000 0.00252 0.00245 -1.79507 D133 -1.16510 0.00000 0.00000 0.01402 0.01411 -1.15098 D134 3.07064 -0.00141 0.00000 0.00211 0.00212 3.07275 D135 1.06058 -0.00069 0.00000 0.00440 0.00448 1.06507 D136 -2.94296 -0.00244 0.00000 -0.01161 -0.01178 -2.95474 D137 -1.00953 -0.00145 0.00000 -0.00490 -0.00493 -1.01446 D138 1.18732 -0.00173 0.00000 0.00064 0.00083 1.18815 D139 -0.86090 0.00048 0.00000 -0.00670 -0.00686 -0.86776 D140 1.07253 0.00146 0.00000 0.00001 -0.00002 1.07251 D141 -3.01381 0.00118 0.00000 0.00556 0.00574 -3.00807 D142 1.23493 -0.00141 0.00000 -0.01235 -0.01249 1.22244 D143 -3.11482 -0.00042 0.00000 -0.00564 -0.00565 -3.12047 D144 -0.91798 -0.00070 0.00000 -0.00009 0.00011 -0.91787 D145 1.86080 -0.00011 0.00000 0.01452 0.01464 1.87545 D146 -1.31202 -0.00007 0.00000 0.01087 0.01109 -1.30093 D147 -0.04187 0.00060 0.00000 0.00512 0.00515 -0.03672 D148 -1.83072 0.00015 0.00000 -0.01818 -0.01822 -1.84894 D149 1.62911 -0.00003 0.00000 0.03183 0.03151 1.66062 D150 1.79368 0.00048 0.00000 0.02375 0.02382 1.81749 D151 -1.67442 0.00031 0.00000 -0.02944 -0.02948 -1.70390 D152 -1.90085 -0.00014 0.00000 -0.00474 -0.00479 -1.90564 D153 1.25829 -0.00006 0.00000 -0.00369 -0.00368 1.25462 Item Value Threshold Converged? Maximum Force 0.013136 0.000450 NO RMS Force 0.002405 0.000300 NO Maximum Displacement 0.083349 0.001800 NO RMS Displacement 0.011539 0.001200 NO Predicted change in Energy=-2.731757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.090438 4.568205 -0.023788 2 6 0 6.317328 3.912731 -0.002443 3 6 0 6.309342 2.506288 -0.023688 4 6 0 5.077205 1.861551 -0.013522 5 6 0 3.973286 2.473997 0.791793 6 6 0 3.982217 4.003517 0.815672 7 1 0 5.058856 5.663694 -0.144178 8 1 0 7.266692 4.464014 -0.051330 9 1 0 7.248566 1.949006 -0.145515 10 1 0 5.029991 0.769359 -0.151624 11 1 0 4.085477 2.149713 1.865647 12 1 0 2.989267 2.055271 0.445413 13 1 0 3.988678 4.430141 1.849490 14 1 0 3.023889 4.349876 0.336387 15 6 0 4.611083 2.487090 -2.121841 16 6 0 3.177787 2.100512 -2.200629 17 8 0 2.386888 3.269788 -2.185717 18 6 0 3.259348 4.378177 -2.196400 19 6 0 4.660412 3.887023 -2.123891 20 8 0 2.583660 1.041470 -2.301541 21 8 0 2.742609 5.479600 -2.275720 22 1 0 5.511821 4.512674 -2.397052 23 1 0 5.423561 1.814291 -2.401432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391172 0.000000 3 C 2.395251 1.406626 0.000000 4 C 2.706706 2.396950 1.390666 0.000000 5 C 2.509763 2.862744 2.474513 1.497417 0.000000 6 C 1.500574 2.475944 2.891666 2.544519 1.529733 7 H 1.102536 2.160951 3.398153 3.804431 3.496952 8 H 2.178921 1.098906 2.179444 3.401191 3.939232 9 H 3.395959 2.178048 1.098884 2.177127 3.446973 10 H 3.801477 3.400041 2.161025 1.101901 2.216405 11 H 3.229399 3.402816 2.939781 2.144256 1.127346 12 H 3.309065 3.837541 3.383249 2.146539 1.124101 13 H 2.177638 3.019931 3.549013 3.354603 2.223839 14 H 2.109033 3.339557 3.784531 3.245042 2.151202 15 C 2.993769 3.071738 2.699389 2.248017 2.982654 16 C 3.806098 4.239443 3.835410 2.906601 3.118798 17 O 3.697163 4.541853 4.543452 3.733547 3.466340 18 C 2.847674 3.792272 4.186539 3.795124 3.614541 19 C 2.249303 2.691946 3.006036 2.954642 3.312099 20 O 4.889781 5.241209 4.605976 3.482144 3.681292 21 O 3.378482 4.516800 5.160796 4.863965 4.467421 22 H 2.411023 2.596714 3.208501 3.591456 4.085588 23 H 3.653520 3.310199 2.630045 2.413362 3.568641 6 7 8 9 10 6 C 0.000000 7 H 2.199239 0.000000 8 H 3.428050 2.514436 0.000000 9 H 3.976674 4.312046 2.516837 0.000000 10 H 3.534582 4.894425 4.320112 2.512703 0.000000 11 H 2.133003 4.163523 4.376176 3.753690 2.620470 12 H 2.217815 4.201373 4.934082 4.301409 2.484869 13 H 1.118405 2.577139 3.789411 4.556638 4.300014 14 H 1.126087 2.469443 4.262010 4.883063 4.133122 15 C 3.365117 3.768616 3.904806 3.339419 2.647232 16 C 3.656038 4.523680 5.188909 4.562641 3.066113 17 O 3.477323 4.127722 5.458414 5.435330 4.168414 18 C 3.120175 3.017018 4.546152 5.101065 4.509972 19 C 3.019032 2.689717 3.379515 3.790571 3.707594 20 O 4.521803 5.669724 6.221580 5.218565 3.268137 21 O 3.643097 3.153151 5.142631 6.107907 5.650688 22 H 3.594513 2.570110 2.929907 3.828590 4.391641 23 H 4.149692 4.477288 3.992637 2.904816 2.511656 11 12 13 14 15 11 H 0.000000 12 H 1.796569 0.000000 13 H 2.282539 2.934326 0.000000 14 H 2.882070 2.297455 1.796314 0.000000 15 C 4.036105 3.067172 4.464786 3.468723 0.000000 16 C 4.166644 2.653135 4.742171 3.394079 1.486603 17 O 4.533578 2.959858 4.493891 2.816624 2.358759 18 C 4.706248 3.528174 4.111430 2.543866 2.325716 19 C 4.389215 3.570625 4.066198 2.990887 1.400804 20 O 4.566082 2.956021 5.539696 4.254176 2.496508 21 O 5.481092 4.380803 4.435247 2.859807 3.531288 22 H 5.078252 4.525672 4.512194 3.699729 2.233844 23 H 4.484522 3.753450 5.193448 4.436583 1.091306 16 17 18 19 20 16 C 0.000000 17 O 1.411719 0.000000 18 C 2.279129 1.410613 0.000000 19 C 2.322862 2.356632 1.486429 0.000000 20 O 1.218499 2.239986 3.406057 3.527270 0.000000 21 O 3.407823 2.240069 1.219198 2.497463 4.441051 22 H 3.362264 3.369664 2.265388 1.091307 4.542302 23 H 2.272828 3.374372 3.361453 2.226127 2.944872 21 22 23 21 O 0.000000 22 H 2.935677 0.000000 23 H 4.542884 2.699829 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 1.395167 1.322337 0.095338 2 6 0 2.289950 0.664080 -0.742171 3 6 0 2.253574 -0.741898 -0.764487 4 6 0 1.362021 -1.384155 0.087917 5 6 0 1.126417 -0.780943 1.438059 6 6 0 1.166689 0.748061 1.462717 7 1 0 1.301615 2.419491 0.039773 8 1 0 2.949168 1.214032 -1.428160 9 1 0 2.842542 -1.299339 -1.506055 10 1 0 1.220153 -2.474171 0.010949 11 1 0 1.945272 -1.120709 2.134438 12 1 0 0.170746 -1.192653 1.863254 13 1 0 1.889931 1.159915 2.209796 14 1 0 0.146513 1.103195 1.780822 15 6 0 -0.423620 -0.727710 -1.109641 16 6 0 -1.519170 -1.110151 -0.180396 17 8 0 -2.067727 0.060433 0.386849 18 6 0 -1.431451 1.167049 -0.213471 19 6 0 -0.373494 0.672005 -1.132780 20 8 0 -2.030597 -2.166415 0.147462 21 8 0 -1.847520 2.270560 0.095714 22 1 0 0.060873 1.299711 -1.912691 23 1 0 -0.036560 -1.398146 -1.878829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012510 0.8438146 0.6585316 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9080748735 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.435262288468E-01 A.U. after 14 cycles Convg = 0.6627D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.68D-01 Max=4.74D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.30D-02 Max=3.88D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.93D-03 Max=1.14D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.84D-03 Max=4.55D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.06D-04 Max=5.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.02D-05 Max=9.93D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.38D-05 Max=1.43D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.39D-06 Max=2.21D-05 LinEq1: Iter= 8 NonCon= 47 RMS=3.66D-07 Max=4.23D-06 LinEq1: Iter= 9 NonCon= 7 RMS=7.16D-08 Max=1.24D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.58D-08 Max=2.69D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.83D-09 Max=5.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.15 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 0.015159482 0.003766150 0.033632680 2 6 -0.006443873 0.002388827 -0.000633912 3 6 -0.006825252 -0.003950311 0.001004600 4 6 0.010958624 0.002599576 0.022061483 5 6 0.001335044 0.001903849 0.001558192 6 6 -0.010415299 -0.007838417 -0.036906625 7 1 -0.001782446 -0.000860614 -0.006077354 8 1 -0.000372675 -0.000014183 -0.006029606 9 1 -0.000475573 0.000093730 -0.003093120 10 1 -0.002772715 0.001176533 -0.003369130 11 1 0.002330936 -0.005142943 -0.001906563 12 1 -0.000086752 0.004760413 -0.001374673 13 1 0.006093400 -0.002776751 -0.000375455 14 1 -0.004208250 0.001780851 0.002950605 15 6 0.001949728 0.013221997 -0.001870145 16 6 0.002084649 0.001648027 0.001699824 17 8 0.000610409 -0.000564512 -0.001708533 18 6 0.001066501 -0.000925711 0.001608633 19 6 -0.000640136 -0.009275212 -0.001846904 20 8 -0.002472371 -0.001806786 0.001235387 21 8 -0.001860358 0.000868590 0.000740873 22 1 -0.001183094 0.000517723 -0.000861127 23 1 -0.002049979 -0.001570825 -0.000439130 ------------------------------------------------------------------- Cartesian Forces: Max 0.036906625 RMS 0.007798795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007676635 RMS 0.001650855 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03770 0.00031 0.00076 0.00110 0.00344 Eigenvalues --- 0.00454 0.00530 0.00628 0.00820 0.00874 Eigenvalues --- 0.01098 0.01270 0.01410 0.01607 0.01709 Eigenvalues --- 0.01907 0.02015 0.02063 0.02121 0.02342 Eigenvalues --- 0.02486 0.02600 0.02753 0.03110 0.03269 Eigenvalues --- 0.03409 0.03652 0.03908 0.04085 0.04455 Eigenvalues --- 0.05418 0.05540 0.07369 0.08051 0.09750 Eigenvalues --- 0.09877 0.10875 0.11184 0.12774 0.16154 Eigenvalues --- 0.17301 0.21180 0.22170 0.25624 0.25814 Eigenvalues --- 0.27893 0.28578 0.30268 0.32522 0.33878 Eigenvalues --- 0.35035 0.35560 0.36202 0.36284 0.36398 Eigenvalues --- 0.37119 0.37413 0.43219 0.49700 0.52689 Eigenvalues --- 0.62266 0.74105 0.879301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 R22 D2 D17 1 0.50198 0.48881 0.13483 -0.13078 0.13074 D1 D105 D15 D104 D116 1 -0.13037 0.12882 0.12840 -0.12632 0.12394 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04046 -0.10376 0.01231 -0.03770 2 R2 0.01501 -0.01641 0.00008 0.00031 3 R3 0.00388 -0.00028 -0.00049 0.00076 4 R4 -0.03633 0.10829 -0.00183 0.00110 5 R5 0.00036 0.00013 0.00027 0.00344 6 R6 0.04622 -0.10307 -0.00189 0.00454 7 R7 0.00037 0.00029 0.00017 0.00530 8 R8 0.02539 -0.01108 -0.00042 0.00628 9 R9 0.00408 -0.00123 -0.00150 0.00820 10 R10 0.01496 0.00340 -0.00003 0.00874 11 R11 -0.00513 0.00087 0.00132 0.01098 12 R12 -0.00319 0.00447 0.00106 0.01270 13 R13 -0.00217 0.00166 -0.00204 0.01410 14 R14 -0.00576 0.00681 -0.00348 0.01607 15 R15 -0.08434 0.07602 -0.00520 0.01709 16 R16 -0.14858 0.04081 -0.00557 0.01907 17 R17 0.05807 0.01966 -0.00286 0.02015 18 R18 -0.08212 0.07738 0.00134 0.02063 19 R19 0.01676 0.02126 -0.00055 0.02121 20 R20 -0.07134 0.01755 0.00474 0.02342 21 R21 -0.01230 0.03926 -0.00680 0.02486 22 R22 -0.13298 0.13483 -0.00175 0.02600 23 R23 0.10586 -0.02115 0.00621 0.02753 24 R24 0.11873 -0.01417 0.00537 0.03110 25 R25 0.00345 0.00994 0.00344 0.03269 26 R26 0.05297 -0.11090 -0.00431 0.03409 27 R27 0.00788 -0.00325 0.00165 0.03652 28 R28 0.01330 0.00255 0.00463 0.03908 29 R29 -0.02213 -0.00439 -0.00566 0.04085 30 R30 0.00321 -0.00030 -0.00606 0.04455 31 R31 -0.00817 0.01169 0.00100 0.05418 32 R32 -0.01224 -0.00413 -0.00062 0.05540 33 R33 0.00788 -0.00309 -0.00062 0.07369 34 R34 -0.38134 0.48881 0.00618 0.08051 35 R35 -0.38680 0.50198 0.00109 0.09750 36 A1 -0.03133 0.04845 0.00096 0.09877 37 A2 -0.01286 0.02135 0.00002 0.10875 38 A3 -0.01145 0.00243 0.00016 0.11184 39 A4 -0.01232 0.01547 -0.00085 0.12774 40 A5 0.00396 0.02169 0.00104 0.16154 41 A6 0.00937 -0.03705 -0.00007 0.17301 42 A7 -0.00685 0.01762 0.00163 0.21180 43 A8 0.00672 -0.03858 -0.00307 0.22170 44 A9 0.00149 0.02096 0.00022 0.25624 45 A10 -0.03017 0.04424 -0.00061 0.25814 46 A11 -0.01393 0.01812 0.00215 0.27893 47 A12 -0.00732 0.00363 -0.00085 0.28578 48 A13 -0.02036 0.01386 0.00502 0.30268 49 A14 0.00215 -0.02115 -0.00075 0.32522 50 A15 0.00717 0.01520 -0.00164 0.33878 51 A16 0.01235 -0.00417 -0.00016 0.35035 52 A17 -0.00971 -0.01398 0.00077 0.35560 53 A18 0.01140 0.00845 -0.00034 0.36202 54 A19 -0.00735 0.02295 0.00167 0.36284 55 A20 -0.00616 -0.02871 0.00100 0.36398 56 A21 0.00675 0.01480 0.00009 0.37119 57 A22 -0.00999 -0.00597 -0.00001 0.37413 58 A23 0.01186 -0.01056 0.00276 0.43219 59 A24 0.00798 0.00909 0.00180 0.49700 60 A25 -0.02755 0.05709 0.00025 0.52689 61 A26 -0.01566 0.05202 -0.00966 0.62266 62 A27 -0.04496 0.04933 0.00411 0.74105 63 A28 0.01199 -0.00291 0.00244 0.87930 64 A29 -0.07570 0.07685 0.000001000.00000 65 A30 -0.05704 0.05703 0.000001000.00000 66 A31 -0.06081 0.06017 0.000001000.00000 67 A32 -0.06021 0.06281 0.000001000.00000 68 A33 -0.07307 0.07498 0.000001000.00000 69 A34 -0.04786 0.04288 0.000001000.00000 70 A35 -0.06637 0.04913 0.000001000.00000 71 A36 0.01171 -0.01126 0.000001000.00000 72 A37 0.01908 -0.02079 0.000001000.00000 73 A38 -0.01497 0.00355 0.000001000.00000 74 A39 0.00401 -0.02109 0.000001000.00000 75 A40 0.00341 -0.00438 0.000001000.00000 76 A41 0.00865 -0.01610 0.000001000.00000 77 A42 -0.00631 -0.00141 0.000001000.00000 78 A43 0.01546 -0.01653 0.000001000.00000 79 A44 -0.01769 0.00656 0.000001000.00000 80 A45 0.00298 0.00188 0.000001000.00000 81 A46 -0.01509 0.00318 0.000001000.00000 82 A47 -0.00966 -0.01171 0.000001000.00000 83 A48 -0.00638 -0.00938 0.000001000.00000 84 A49 -0.02004 0.00760 0.000001000.00000 85 A50 0.08067 -0.08756 0.000001000.00000 86 A51 -0.00950 0.01767 0.000001000.00000 87 A52 0.03036 0.02822 0.000001000.00000 88 A53 -0.07460 -0.00110 0.000001000.00000 89 A54 0.00157 -0.01197 0.000001000.00000 90 A55 -0.04696 0.03894 0.000001000.00000 91 A56 -0.00499 -0.01394 0.000001000.00000 92 A57 -0.02126 0.00658 0.000001000.00000 93 A58 0.02628 0.00716 0.000001000.00000 94 A59 0.02082 -0.01320 0.000001000.00000 95 A60 0.03432 -0.00211 0.000001000.00000 96 A61 0.00890 -0.00528 0.000001000.00000 97 A62 -0.00305 -0.01462 0.000001000.00000 98 A63 0.03376 0.01061 0.000001000.00000 99 A64 -0.03066 0.00383 0.000001000.00000 100 A65 0.07457 -0.08751 0.000001000.00000 101 A66 0.00047 0.01885 0.000001000.00000 102 A67 -0.02532 0.03776 0.000001000.00000 103 A68 -0.02468 -0.01101 0.000001000.00000 104 A69 -0.00919 -0.00373 0.000001000.00000 105 A70 0.04445 -0.04795 0.000001000.00000 106 A71 0.02331 -0.06626 0.000001000.00000 107 A72 0.03178 -0.01424 0.000001000.00000 108 A73 0.04508 -0.05159 0.000001000.00000 109 A74 0.02232 -0.06185 0.000001000.00000 110 A75 0.03752 -0.02124 0.000001000.00000 111 A76 0.05620 -0.04742 0.000001000.00000 112 A77 0.02048 -0.01561 0.000001000.00000 113 A78 0.06126 -0.04938 0.000001000.00000 114 A79 0.01146 -0.00607 0.000001000.00000 115 A80 0.06004 -0.05086 0.000001000.00000 116 A81 0.05691 -0.06524 0.000001000.00000 117 D1 0.08005 -0.13037 0.000001000.00000 118 D2 0.09381 -0.13078 0.000001000.00000 119 D3 -0.02638 0.00379 0.000001000.00000 120 D4 -0.01262 0.00338 0.000001000.00000 121 D5 -0.08354 0.12310 0.000001000.00000 122 D6 -0.10815 0.11025 0.000001000.00000 123 D7 -0.09789 0.11509 0.000001000.00000 124 D8 0.01747 -0.00933 0.000001000.00000 125 D9 -0.00714 -0.02219 0.000001000.00000 126 D10 0.00312 -0.01735 0.000001000.00000 127 D11 0.01092 -0.00170 0.000001000.00000 128 D12 0.02562 -0.00033 0.000001000.00000 129 D13 -0.00239 -0.00432 0.000001000.00000 130 D14 0.01231 -0.00295 0.000001000.00000 131 D15 -0.09389 0.12840 0.000001000.00000 132 D16 0.01911 -0.01503 0.000001000.00000 133 D17 -0.10911 0.13074 0.000001000.00000 134 D18 0.00389 -0.01269 0.000001000.00000 135 D19 0.07890 -0.12092 0.000001000.00000 136 D20 0.07454 -0.10964 0.000001000.00000 137 D21 0.05601 -0.11638 0.000001000.00000 138 D22 -0.03165 0.02098 0.000001000.00000 139 D23 -0.03600 0.03227 0.000001000.00000 140 D24 -0.05453 0.02553 0.000001000.00000 141 D25 0.00533 -0.00343 0.000001000.00000 142 D26 0.02829 0.02144 0.000001000.00000 143 D27 0.01655 0.02044 0.000001000.00000 144 D28 0.00454 -0.02449 0.000001000.00000 145 D29 0.02751 0.00038 0.000001000.00000 146 D30 0.01577 -0.00063 0.000001000.00000 147 D31 0.02053 -0.02393 0.000001000.00000 148 D32 0.04350 0.00094 0.000001000.00000 149 D33 0.03175 -0.00006 0.000001000.00000 150 D34 0.05007 -0.04319 0.000001000.00000 151 D35 0.03752 -0.04799 0.000001000.00000 152 D36 0.05028 -0.02980 0.000001000.00000 153 D37 0.02140 -0.02340 0.000001000.00000 154 D38 0.00884 -0.02820 0.000001000.00000 155 D39 0.02160 -0.01001 0.000001000.00000 156 D40 0.03795 -0.03049 0.000001000.00000 157 D41 0.02540 -0.03529 0.000001000.00000 158 D42 0.03815 -0.01710 0.000001000.00000 159 D43 -0.00142 0.02099 0.000001000.00000 160 D44 -0.01604 0.03898 0.000001000.00000 161 D45 -0.01845 0.05009 0.000001000.00000 162 D46 -0.01154 0.03641 0.000001000.00000 163 D47 -0.02201 0.05225 0.000001000.00000 164 D48 -0.03766 0.04747 0.000001000.00000 165 D49 0.01736 0.01028 0.000001000.00000 166 D50 -0.00236 -0.00802 0.000001000.00000 167 D51 -0.01698 0.00996 0.000001000.00000 168 D52 -0.01939 0.02107 0.000001000.00000 169 D53 -0.01248 0.00739 0.000001000.00000 170 D54 -0.02295 0.02324 0.000001000.00000 171 D55 -0.03859 0.01845 0.000001000.00000 172 D56 0.01643 -0.01874 0.000001000.00000 173 D57 -0.00128 -0.00031 0.000001000.00000 174 D58 -0.01590 0.01768 0.000001000.00000 175 D59 -0.01831 0.02878 0.000001000.00000 176 D60 -0.01140 0.01510 0.000001000.00000 177 D61 -0.02187 0.03095 0.000001000.00000 178 D62 -0.03752 0.02616 0.000001000.00000 179 D63 0.01750 -0.01103 0.000001000.00000 180 D64 -0.01859 -0.00318 0.000001000.00000 181 D65 -0.01952 -0.02044 0.000001000.00000 182 D66 -0.02787 0.02542 0.000001000.00000 183 D67 -0.01866 0.02721 0.000001000.00000 184 D68 0.02381 0.00519 0.000001000.00000 185 D69 0.03302 0.00698 0.000001000.00000 186 D70 -0.01072 -0.02246 0.000001000.00000 187 D71 0.02333 0.00483 0.000001000.00000 188 D72 -0.15971 0.00509 0.000001000.00000 189 D73 -0.17878 0.04014 0.000001000.00000 190 D74 -0.17624 0.02918 0.000001000.00000 191 D75 -0.21671 0.06048 0.000001000.00000 192 D76 -0.18331 0.01883 0.000001000.00000 193 D77 0.03425 -0.03160 0.000001000.00000 194 D78 0.00689 0.00025 0.000001000.00000 195 D79 -0.00755 0.00973 0.000001000.00000 196 D80 -0.00928 -0.00552 0.000001000.00000 197 D81 0.01629 -0.02213 0.000001000.00000 198 D82 -0.01521 0.02679 0.000001000.00000 199 D83 -0.00379 0.00144 0.000001000.00000 200 D84 0.02981 0.00407 0.000001000.00000 201 D85 -0.02609 -0.00253 0.000001000.00000 202 D86 -0.06542 0.04008 0.000001000.00000 203 D87 -0.05937 0.03250 0.000001000.00000 204 D88 -0.04674 0.02430 0.000001000.00000 205 D89 -0.06413 0.03899 0.000001000.00000 206 D90 -0.04766 0.00839 0.000001000.00000 207 D91 0.05424 -0.03880 0.000001000.00000 208 D92 -0.03282 0.04642 0.000001000.00000 209 D93 0.04222 0.00534 0.000001000.00000 210 D94 0.01707 0.00733 0.000001000.00000 211 D95 -0.00465 0.01941 0.000001000.00000 212 D96 -0.00093 0.00054 0.000001000.00000 213 D97 -0.00994 0.01863 0.000001000.00000 214 D98 -0.06160 0.01982 0.000001000.00000 215 D99 -0.06021 0.01211 0.000001000.00000 216 D100 0.14781 -0.09675 0.000001000.00000 217 D101 0.09614 -0.09557 0.000001000.00000 218 D102 0.09753 -0.10328 0.000001000.00000 219 D103 -0.00037 0.00063 0.000001000.00000 220 D104 0.14552 -0.12632 0.000001000.00000 221 D105 -0.13561 0.12882 0.000001000.00000 222 D106 0.01029 0.00187 0.000001000.00000 223 D107 0.10114 -0.03347 0.000001000.00000 224 D108 0.10097 -0.02740 0.000001000.00000 225 D109 -0.07359 0.04854 0.000001000.00000 226 D110 -0.07141 0.03822 0.000001000.00000 227 D111 -0.10124 0.03370 0.000001000.00000 228 D112 -0.09906 0.02339 0.000001000.00000 229 D113 0.06249 -0.02080 0.000001000.00000 230 D114 -0.07560 0.11104 0.000001000.00000 231 D115 0.05888 -0.00790 0.000001000.00000 232 D116 -0.07921 0.12394 0.000001000.00000 233 D117 0.03486 -0.03753 0.000001000.00000 234 D118 0.04862 -0.03793 0.000001000.00000 235 D119 -0.02879 0.04542 0.000001000.00000 236 D120 -0.05341 0.03257 0.000001000.00000 237 D121 -0.04315 0.03741 0.000001000.00000 238 D122 -0.01412 0.00643 0.000001000.00000 239 D123 0.01305 0.00518 0.000001000.00000 240 D124 -0.00810 -0.01068 0.000001000.00000 241 D125 -0.00093 -0.01489 0.000001000.00000 242 D126 0.02624 -0.01614 0.000001000.00000 243 D127 0.00509 -0.03200 0.000001000.00000 244 D128 -0.01087 0.01395 0.000001000.00000 245 D129 0.01629 0.01270 0.000001000.00000 246 D130 -0.00485 -0.00315 0.000001000.00000 247 D131 -0.04901 0.03732 0.000001000.00000 248 D132 -0.06423 0.03966 0.000001000.00000 249 D133 0.02302 -0.03914 0.000001000.00000 250 D134 0.01866 -0.02786 0.000001000.00000 251 D135 0.00013 -0.03459 0.000001000.00000 252 D136 -0.01069 0.00252 0.000001000.00000 253 D137 0.00619 -0.00076 0.000001000.00000 254 D138 -0.05202 -0.01768 0.000001000.00000 255 D139 -0.02406 0.02096 0.000001000.00000 256 D140 -0.00717 0.01767 0.000001000.00000 257 D141 -0.06539 0.00075 0.000001000.00000 258 D142 -0.01111 -0.00238 0.000001000.00000 259 D143 0.00577 -0.00566 0.000001000.00000 260 D144 -0.05244 -0.02258 0.000001000.00000 261 D145 -0.02006 -0.01046 0.000001000.00000 262 D146 -0.01867 -0.01817 0.000001000.00000 263 D147 0.00470 0.00106 0.000001000.00000 264 D148 -0.06760 0.05297 0.000001000.00000 265 D149 0.07830 -0.07398 0.000001000.00000 266 D150 0.07193 -0.05128 0.000001000.00000 267 D151 -0.06331 0.07691 0.000001000.00000 268 D152 0.02697 0.00040 0.000001000.00000 269 D153 0.02336 0.01331 0.000001000.00000 RFO step: Lambda0=3.663602671D-03 Lambda=-1.07950192D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.01109655 RMS(Int)= 0.00026445 Iteration 2 RMS(Cart)= 0.00017008 RMS(Int)= 0.00017160 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62893 -0.00701 0.00000 0.00497 0.00497 2.63391 R2 2.83567 -0.00445 0.00000 -0.00794 -0.00776 2.82792 R3 2.08349 -0.00014 0.00000 -0.00022 -0.00022 2.08327 R4 2.65814 0.00079 0.00000 -0.01009 -0.01030 2.64784 R5 2.07663 -0.00006 0.00000 0.00019 0.00019 2.07683 R6 2.62798 -0.00768 0.00000 0.00517 0.00497 2.63295 R7 2.07659 -0.00011 0.00000 0.00015 0.00015 2.07674 R8 2.82971 -0.00562 0.00000 -0.00674 -0.00690 2.82281 R9 2.08229 -0.00063 0.00000 0.00007 0.00007 2.08236 R10 2.89078 -0.00179 0.00000 -0.00583 -0.00565 2.88513 R11 2.13038 -0.00010 0.00000 0.00009 0.00009 2.13047 R12 2.12424 0.00034 0.00000 -0.00158 -0.00169 2.12255 R13 2.11348 -0.00137 0.00000 0.00387 0.00387 2.11734 R14 2.12800 -0.00041 0.00000 -0.00216 -0.00199 2.12601 R15 5.01370 -0.00072 0.00000 -0.04805 -0.04806 4.96564 R16 5.59332 -0.00009 0.00000 -0.02474 -0.02495 5.56837 R17 5.58607 0.00018 0.00000 -0.03655 -0.03653 5.54954 R18 6.55494 -0.00317 0.00000 -0.04409 -0.04387 6.51107 R19 6.41388 -0.00214 0.00000 -0.02930 -0.02926 6.38463 R20 5.32265 -0.00039 0.00000 -0.01525 -0.01509 5.30756 R21 4.80721 -0.00121 0.00000 -0.03604 -0.03592 4.77129 R22 5.65196 -0.00095 0.00000 -0.05150 -0.05136 5.60060 R23 8.03923 -0.00077 0.00000 -0.02061 -0.02064 8.01859 R24 5.40425 -0.00053 0.00000 -0.02570 -0.02567 5.37858 R25 2.80927 0.00038 0.00000 0.00028 0.00013 2.80940 R26 2.64714 -0.00632 0.00000 0.00836 0.00836 2.65549 R27 2.06227 -0.00045 0.00000 0.00084 0.00084 2.06311 R28 2.66776 -0.00061 0.00000 -0.00124 -0.00138 2.66638 R29 2.30263 0.00228 0.00000 0.00181 0.00179 2.30442 R30 2.66567 -0.00038 0.00000 -0.00037 -0.00057 2.66510 R31 2.80894 0.00099 0.00000 0.00011 0.00014 2.80908 R32 2.30395 0.00184 0.00000 0.00118 0.00103 2.30498 R33 2.06227 -0.00041 0.00000 0.00079 0.00079 2.06306 R34 4.25057 0.00448 0.00000 -0.07389 -0.07408 4.17648 R35 4.24814 0.00527 0.00000 -0.06910 -0.06909 4.17904 A1 2.05492 0.00267 0.00000 0.01023 0.01018 2.06510 A2 2.08874 -0.00040 0.00000 0.00345 0.00309 2.09183 A3 1.99746 0.00100 0.00000 0.00958 0.00895 2.00641 A4 2.05541 -0.00010 0.00000 0.00035 0.00036 2.05577 A5 2.12333 -0.00035 0.00000 -0.00598 -0.00611 2.11722 A6 2.10114 0.00036 0.00000 0.00376 0.00361 2.10475 A7 2.05836 0.00009 0.00000 -0.00137 -0.00152 2.05685 A8 2.09889 0.00026 0.00000 0.00427 0.00424 2.10314 A9 2.12113 -0.00045 0.00000 -0.00478 -0.00479 2.11634 A10 2.05724 0.00259 0.00000 0.00643 0.00643 2.06368 A11 2.09045 -0.00010 0.00000 0.00321 0.00314 2.09359 A12 2.02775 -0.00056 0.00000 -0.00124 -0.00136 2.02639 A13 1.99658 -0.00053 0.00000 -0.00590 -0.00568 1.99090 A14 1.89786 -0.00275 0.00000 -0.01465 -0.01464 1.88322 A15 1.90421 0.00211 0.00000 0.01251 0.01236 1.91657 A16 1.84644 0.00263 0.00000 0.02184 0.02177 1.86821 A17 1.96315 -0.00144 0.00000 -0.01352 -0.01349 1.94966 A18 1.84781 -0.00012 0.00000 -0.00013 -0.00003 1.84778 A19 1.95179 0.00042 0.00000 0.00752 0.00689 1.95868 A20 1.94905 -0.00301 0.00000 -0.02703 -0.02728 1.92177 A21 1.84903 0.00326 0.00000 0.02967 0.02939 1.87842 A22 1.97781 -0.00181 0.00000 -0.02284 -0.02301 1.95480 A23 1.87122 0.00148 0.00000 0.01648 0.01602 1.88724 A24 1.85565 0.00026 0.00000 0.00205 0.00249 1.85815 A25 1.81189 -0.00009 0.00000 -0.00695 -0.00694 1.80495 A26 1.87468 0.00053 0.00000 0.00006 0.00008 1.87476 A27 2.13437 0.00009 0.00000 -0.00704 -0.00705 2.12733 A28 0.77665 0.00005 0.00000 0.00375 0.00376 0.78041 A29 1.31507 -0.00149 0.00000 -0.03447 -0.03428 1.28078 A30 1.64658 -0.00134 0.00000 -0.02889 -0.02866 1.61792 A31 2.04388 -0.00124 0.00000 -0.02807 -0.02790 2.01598 A32 1.92668 -0.00133 0.00000 -0.02725 -0.02711 1.89956 A33 1.40692 -0.00163 0.00000 -0.03270 -0.03256 1.37436 A34 1.68382 -0.00109 0.00000 -0.02439 -0.02419 1.65963 A35 2.20677 -0.00064 0.00000 -0.01870 -0.01867 2.18811 A36 0.74213 0.00029 0.00000 0.00532 0.00530 0.74743 A37 0.73478 -0.00018 0.00000 0.00690 0.00690 0.74168 A38 0.62711 0.00058 0.00000 0.00254 0.00250 0.62961 A39 1.17000 0.00023 0.00000 0.00953 0.00951 1.17951 A40 0.73616 -0.00013 0.00000 0.00429 0.00422 0.74038 A41 0.73438 -0.00041 0.00000 0.00551 0.00550 0.73988 A42 1.14123 0.00021 0.00000 0.00585 0.00573 1.14696 A43 0.83366 0.00007 0.00000 0.00616 0.00615 0.83980 A44 0.50150 0.00015 0.00000 0.00132 0.00132 0.50282 A45 0.81119 0.00010 0.00000 0.00240 0.00228 0.81347 A46 0.92836 0.00011 0.00000 0.00343 0.00337 0.93173 A47 0.95966 -0.00012 0.00000 0.00556 0.00554 0.96519 A48 0.88098 0.00090 0.00000 0.00760 0.00763 0.88861 A49 1.29809 0.00032 0.00000 0.00424 0.00413 1.30223 A50 2.59309 0.00014 0.00000 0.03844 0.03856 2.63165 A51 1.86895 0.00071 0.00000 -0.00098 -0.00105 1.86790 A52 2.14588 -0.00059 0.00000 -0.01654 -0.01722 2.12866 A53 2.20128 -0.00021 0.00000 0.00065 0.00037 2.20165 A54 0.74158 -0.00009 0.00000 0.00356 0.00348 0.74506 A55 1.59088 -0.00023 0.00000 -0.00819 -0.00820 1.58268 A56 1.90097 -0.00013 0.00000 0.00074 0.00089 1.90186 A57 2.34690 0.00095 0.00000 0.00246 0.00229 2.34919 A58 2.03486 -0.00082 0.00000 -0.00325 -0.00322 2.03164 A59 0.81665 -0.00033 0.00000 0.00254 0.00246 0.81911 A60 1.77550 -0.00073 0.00000 -0.00567 -0.00574 1.76976 A61 1.87992 -0.00080 0.00000 0.00132 0.00122 1.88114 A62 1.89967 -0.00047 0.00000 0.00113 0.00122 1.90089 A63 2.03555 -0.00080 0.00000 -0.00399 -0.00415 2.03139 A64 2.34784 0.00127 0.00000 0.00286 0.00293 2.35077 A65 2.14607 -0.00006 0.00000 0.03194 0.03196 2.17803 A66 1.87245 0.00073 0.00000 -0.00189 -0.00197 1.87048 A67 2.21528 -0.00033 0.00000 -0.00893 -0.00951 2.20577 A68 2.13379 -0.00042 0.00000 -0.00526 -0.00564 2.12816 A69 0.54111 -0.00023 0.00000 0.00015 0.00006 0.54117 A70 1.61105 -0.00150 0.00000 0.00267 0.00278 1.61383 A71 1.84124 -0.00255 0.00000 -0.02258 -0.02243 1.81881 A72 1.76550 -0.00188 0.00000 -0.02236 -0.02239 1.74311 A73 1.61866 -0.00166 0.00000 0.00010 0.00012 1.61878 A74 1.81081 -0.00117 0.00000 -0.01047 -0.01050 1.80031 A75 1.72074 -0.00110 0.00000 -0.00664 -0.00661 1.71413 A76 1.74900 -0.00014 0.00000 0.01105 0.01101 1.76001 A77 1.84643 -0.00026 0.00000 0.00955 0.00958 1.85602 A78 1.48505 0.00049 0.00000 0.02033 0.02034 1.50538 A79 1.88391 -0.00038 0.00000 -0.00322 -0.00329 1.88061 A80 1.69681 0.00023 0.00000 0.02110 0.02121 1.71802 A81 1.48161 0.00010 0.00000 0.02384 0.02392 1.50552 D1 0.71991 -0.00498 0.00000 -0.02649 -0.02637 0.69354 D2 -2.50860 -0.00606 0.00000 -0.05092 -0.05079 -2.55939 D3 -2.99922 0.00139 0.00000 0.01955 0.01957 -2.97966 D4 0.05545 0.00032 0.00000 -0.00488 -0.00485 0.05059 D5 -0.68018 0.00538 0.00000 0.03142 0.03152 -0.64866 D6 1.55690 0.00080 0.00000 -0.01556 -0.01533 1.54157 D7 -2.71321 0.00147 0.00000 -0.00968 -0.00979 -2.72300 D8 3.00952 -0.00017 0.00000 -0.01026 -0.01029 2.99923 D9 -1.03659 -0.00475 0.00000 -0.05723 -0.05714 -1.09373 D10 0.97649 -0.00409 0.00000 -0.05136 -0.05160 0.92489 D11 -0.04158 0.00054 0.00000 0.00890 0.00886 -0.03272 D12 2.99646 -0.00063 0.00000 -0.01154 -0.01168 2.98478 D13 -3.09741 0.00164 0.00000 0.03350 0.03360 -3.06381 D14 -0.05937 0.00047 0.00000 0.01307 0.01307 -0.04630 D15 -0.62819 0.00256 0.00000 -0.00199 -0.00201 -0.63020 D16 3.01344 -0.00146 0.00000 -0.01976 -0.01980 2.99364 D17 2.61834 0.00371 0.00000 0.01815 0.01812 2.63647 D18 -0.02321 -0.00031 0.00000 0.00038 0.00034 -0.02288 D19 0.60603 -0.00167 0.00000 0.00996 0.00998 0.61601 D20 -1.45342 -0.00276 0.00000 -0.00378 -0.00381 -1.45723 D21 2.82208 -0.00226 0.00000 -0.00241 -0.00236 2.81973 D22 -3.01778 0.00229 0.00000 0.02826 0.02827 -2.98951 D23 1.20596 0.00121 0.00000 0.01452 0.01448 1.22044 D24 -0.80173 0.00170 0.00000 0.01590 0.01593 -0.78580 D25 0.03170 -0.00210 0.00000 -0.02280 -0.02280 0.00890 D26 -2.18999 0.00318 0.00000 0.02686 0.02684 -2.16314 D27 2.05125 0.00293 0.00000 0.02672 0.02680 2.07805 D28 2.12019 -0.00403 0.00000 -0.02955 -0.02953 2.09066 D29 -0.10149 0.00125 0.00000 0.02012 0.02011 -0.08139 D30 -2.14345 0.00100 0.00000 0.01998 0.02006 -2.12338 D31 -2.15365 -0.00335 0.00000 -0.02368 -0.02375 -2.17740 D32 1.90785 0.00193 0.00000 0.02599 0.02589 1.93375 D33 -0.13410 0.00168 0.00000 0.02585 0.02585 -0.10825 D34 -0.76818 -0.00060 0.00000 0.00362 0.00358 -0.76460 D35 -1.28043 -0.00043 0.00000 0.00262 0.00265 -1.27778 D36 -0.46574 -0.00009 0.00000 0.00829 0.00828 -0.45746 D37 1.46675 -0.00071 0.00000 -0.00455 -0.00446 1.46228 D38 0.95450 -0.00055 0.00000 -0.00554 -0.00540 0.94910 D39 1.76919 -0.00020 0.00000 0.00013 0.00023 1.76942 D40 -2.80792 0.00163 0.00000 0.01462 0.01462 -2.79330 D41 2.96302 0.00179 0.00000 0.01362 0.01368 2.97670 D42 -2.50548 0.00214 0.00000 0.01929 0.01932 -2.48616 D43 1.05007 0.00133 0.00000 0.01815 0.01852 1.06858 D44 1.33601 0.00158 0.00000 0.01659 0.01696 1.35296 D45 1.19424 0.00157 0.00000 0.01235 0.01266 1.20690 D46 0.63570 0.00194 0.00000 0.01706 0.01714 0.65284 D47 0.63943 0.00206 0.00000 0.01100 0.01107 0.65050 D48 1.56160 0.00183 0.00000 0.01523 0.01564 1.57724 D49 0.24672 0.00217 0.00000 0.02642 0.02635 0.27307 D50 -1.03665 -0.00159 0.00000 -0.01427 -0.01432 -1.05098 D51 -0.75071 -0.00135 0.00000 -0.01583 -0.01588 -0.76659 D52 -0.89248 -0.00136 0.00000 -0.02007 -0.02017 -0.91265 D53 -1.45102 -0.00098 0.00000 -0.01536 -0.01569 -1.46672 D54 -1.44729 -0.00086 0.00000 -0.02141 -0.02177 -1.46906 D55 -0.52512 -0.00110 0.00000 -0.01719 -0.01719 -0.54231 D56 -1.84000 -0.00075 0.00000 -0.00600 -0.00649 -1.84649 D57 3.12590 -0.00040 0.00000 0.00266 0.00284 3.12874 D58 -2.87134 -0.00015 0.00000 0.00110 0.00128 -2.87006 D59 -3.01311 -0.00017 0.00000 -0.00314 -0.00301 -3.01612 D60 2.71153 0.00021 0.00000 0.00157 0.00147 2.71300 D61 2.71527 0.00033 0.00000 -0.00449 -0.00461 2.71066 D62 -2.64575 0.00009 0.00000 -0.00026 -0.00003 -2.64578 D63 2.32256 0.00044 0.00000 0.01093 0.01067 2.33323 D64 -1.16082 -0.00090 0.00000 -0.01218 -0.01211 -1.17293 D65 0.13549 -0.00141 0.00000 -0.01154 -0.01139 0.12409 D66 -0.93699 -0.00079 0.00000 -0.01370 -0.01368 -0.95066 D67 -0.29975 -0.00064 0.00000 -0.01724 -0.01723 -0.31697 D68 -3.00805 -0.00039 0.00000 -0.00276 -0.00276 -3.01081 D69 -2.37081 -0.00023 0.00000 -0.00630 -0.00631 -2.37712 D70 -1.30721 -0.00115 0.00000 -0.01322 -0.01316 -1.32037 D71 0.12507 -0.00035 0.00000 -0.00235 -0.00234 0.12273 D72 0.15606 0.00033 0.00000 -0.00163 -0.00163 0.15443 D73 -2.79516 0.00070 0.00000 -0.00767 -0.00790 -2.80306 D74 2.69976 0.00079 0.00000 -0.00501 -0.00518 2.69458 D75 -2.00845 0.00061 0.00000 -0.01042 -0.01061 -2.01906 D76 2.61762 0.00068 0.00000 -0.00307 -0.00319 2.61444 D77 1.08676 0.00033 0.00000 0.01038 0.01045 1.09721 D78 3.10936 -0.00009 0.00000 0.00041 0.00044 3.10980 D79 2.32310 -0.00081 0.00000 -0.00353 -0.00358 2.31952 D80 -2.95636 0.00025 0.00000 0.00280 0.00288 -2.95348 D81 0.97181 0.00017 0.00000 0.00557 0.00554 0.97736 D82 1.17896 0.00036 0.00000 -0.00594 -0.00599 1.17297 D83 1.74995 -0.00095 0.00000 -0.00313 -0.00316 1.74679 D84 0.13530 -0.00041 0.00000 -0.00314 -0.00314 0.13216 D85 2.99165 0.00030 0.00000 0.00262 0.00268 2.99433 D86 -1.20989 -0.00033 0.00000 -0.03010 -0.03043 -1.24032 D87 -3.08294 -0.00042 0.00000 -0.02122 -0.02160 -3.10454 D88 2.61756 -0.00052 0.00000 -0.02114 -0.02149 2.59607 D89 -3.03898 -0.00024 0.00000 -0.02222 -0.02255 -3.06153 D90 1.52114 -0.00010 0.00000 -0.01718 -0.01742 1.50372 D91 0.91982 0.00034 0.00000 0.01366 0.01365 0.93347 D92 1.85899 -0.00010 0.00000 -0.01055 -0.01056 1.84843 D93 -2.94930 -0.00058 0.00000 -0.00367 -0.00367 -2.95296 D94 2.85142 -0.00053 0.00000 -0.00274 -0.00271 2.84871 D95 2.20682 -0.00093 0.00000 -0.00723 -0.00725 2.19958 D96 3.12040 -0.00006 0.00000 0.00036 0.00042 3.12083 D97 -1.58660 -0.00009 0.00000 -0.00297 -0.00289 -1.58949 D98 -0.04722 0.00019 0.00000 0.00222 0.00225 -0.04497 D99 3.05959 0.00017 0.00000 0.00051 0.00065 3.06024 D100 1.91990 0.00017 0.00000 0.04008 0.03965 1.95955 D101 -2.82390 0.00046 0.00000 0.04527 0.04478 -2.77912 D102 0.28291 0.00044 0.00000 0.04356 0.04318 0.32609 D103 0.00527 0.00003 0.00000 0.00028 0.00026 0.00553 D104 -2.76836 0.00013 0.00000 0.04708 0.04682 -2.72153 D105 2.76706 -0.00033 0.00000 -0.04918 -0.04932 2.71774 D106 -0.00657 -0.00024 0.00000 -0.00237 -0.00276 -0.00933 D107 0.07101 -0.00041 0.00000 -0.00382 -0.00386 0.06715 D108 -3.04283 -0.00043 0.00000 -0.00257 -0.00269 -3.04552 D109 1.08040 -0.00007 0.00000 -0.00774 -0.00768 1.07272 D110 -2.07607 -0.00010 0.00000 -0.00809 -0.00805 -2.08412 D111 -0.06766 0.00044 0.00000 0.00398 0.00401 -0.06365 D112 3.05905 0.00040 0.00000 0.00363 0.00364 3.06269 D113 0.03834 -0.00026 0.00000 -0.00270 -0.00271 0.03564 D114 2.83297 -0.00035 0.00000 -0.04783 -0.04779 2.78518 D115 -3.08459 -0.00018 0.00000 -0.00217 -0.00215 -3.08674 D116 -0.28996 -0.00027 0.00000 -0.04730 -0.04723 -0.33719 D117 -1.18007 -0.00178 0.00000 -0.00428 -0.00432 -1.18438 D118 1.87460 -0.00286 0.00000 -0.02871 -0.02874 1.84586 D119 1.08481 0.00311 0.00000 0.02522 0.02532 1.11013 D120 -2.96130 -0.00147 0.00000 -0.02175 -0.02153 -2.98283 D121 -0.94822 -0.00080 0.00000 -0.01588 -0.01599 -0.96421 D122 1.07500 0.00035 0.00000 -0.00625 -0.00623 1.06877 D123 3.00956 0.00114 0.00000 -0.00080 -0.00082 3.00874 D124 -1.14563 0.00072 0.00000 -0.00443 -0.00391 -1.14955 D125 -1.01310 -0.00144 0.00000 -0.01337 -0.01339 -1.02649 D126 0.92146 -0.00066 0.00000 -0.00792 -0.00798 0.91348 D127 3.04945 -0.00107 0.00000 -0.01155 -0.01107 3.03838 D128 -3.09874 -0.00075 0.00000 -0.00570 -0.00595 -3.10468 D129 -1.16418 0.00003 0.00000 -0.00024 -0.00054 -1.16471 D130 0.96381 -0.00039 0.00000 -0.00387 -0.00363 0.96018 D131 1.24158 0.00083 0.00000 -0.01262 -0.01268 1.22890 D132 -1.79507 0.00197 0.00000 0.00752 0.00745 -1.78762 D133 -1.15098 0.00007 0.00000 0.01372 0.01380 -1.13719 D134 3.07275 -0.00101 0.00000 -0.00002 0.00000 3.07276 D135 1.06507 -0.00052 0.00000 0.00135 0.00146 1.06653 D136 -2.95474 -0.00165 0.00000 -0.01088 -0.01105 -2.96578 D137 -1.01446 -0.00101 0.00000 -0.00493 -0.00499 -1.01945 D138 1.18815 -0.00112 0.00000 0.00256 0.00268 1.19082 D139 -0.86776 0.00033 0.00000 -0.00615 -0.00630 -0.87406 D140 1.07251 0.00097 0.00000 -0.00020 -0.00024 1.07227 D141 -3.00807 0.00086 0.00000 0.00729 0.00743 -3.00064 D142 1.22244 -0.00105 0.00000 -0.01321 -0.01333 1.20910 D143 -3.12047 -0.00041 0.00000 -0.00727 -0.00728 -3.12775 D144 -0.91787 -0.00052 0.00000 0.00022 0.00039 -0.91748 D145 1.87545 0.00007 0.00000 0.01667 0.01676 1.89220 D146 -1.30093 0.00005 0.00000 0.01496 0.01516 -1.28577 D147 -0.03672 0.00043 0.00000 0.00617 0.00621 -0.03051 D148 -1.84894 0.00002 0.00000 -0.01550 -0.01552 -1.86446 D149 1.66062 0.00012 0.00000 0.03131 0.03103 1.69165 D150 1.81749 0.00044 0.00000 0.02195 0.02200 1.83949 D151 -1.70390 0.00008 0.00000 -0.02751 -0.02759 -1.73149 D152 -1.90564 -0.00013 0.00000 -0.00684 -0.00684 -1.91247 D153 1.25462 -0.00005 0.00000 -0.00631 -0.00628 1.24834 Item Value Threshold Converged? Maximum Force 0.007677 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.076845 0.001800 NO RMS Displacement 0.011120 0.001200 NO Predicted change in Energy=-2.917931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.094096 4.565780 -0.023678 2 6 0 6.322304 3.907170 -0.003006 3 6 0 6.312522 2.506102 -0.017461 4 6 0 5.076143 1.863758 -0.011215 5 6 0 3.966999 2.473241 0.782305 6 6 0 3.971353 3.999969 0.787942 7 1 0 5.059580 5.658226 -0.167550 8 1 0 7.268534 4.460739 -0.080664 9 1 0 7.246941 1.943127 -0.150282 10 1 0 5.021696 0.773645 -0.162729 11 1 0 4.082204 2.138579 1.852700 12 1 0 2.980748 2.061892 0.436342 13 1 0 4.000156 4.415814 1.827968 14 1 0 3.007134 4.354517 0.329378 15 6 0 4.618909 2.493618 -2.081177 16 6 0 3.188173 2.102653 -2.182844 17 8 0 2.393333 3.268454 -2.187003 18 6 0 3.260280 4.380821 -2.182619 19 6 0 4.662908 3.898147 -2.085930 20 8 0 2.595932 1.042137 -2.290593 21 8 0 2.734887 5.478015 -2.271511 22 1 0 5.509163 4.518500 -2.387388 23 1 0 5.424410 1.823082 -2.386897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393804 0.000000 3 C 2.393089 1.401177 0.000000 4 C 2.702110 2.393432 1.393298 0.000000 5 C 2.509716 2.867111 2.478343 1.493768 0.000000 6 C 1.496469 2.482172 2.891606 2.534287 1.526745 7 H 1.102419 2.165119 3.395331 3.797723 3.498583 8 H 2.177719 1.099009 2.176823 3.399369 3.949050 9 H 3.395450 2.175801 1.098964 2.176695 3.450907 10 H 3.795375 3.396480 2.165351 1.101939 2.212262 11 H 3.230484 3.404351 2.933751 2.130169 1.127394 12 H 3.308673 3.842405 3.391752 2.151800 1.123205 13 H 2.155873 3.000592 3.521313 3.324655 2.206377 14 H 2.127132 3.361688 3.802962 3.255868 2.160019 15 C 2.958541 3.036195 2.669720 2.211454 2.936823 16 C 3.789662 4.222648 3.822723 2.887469 3.088043 17 O 3.695559 4.540332 4.544022 3.728900 3.453342 18 C 2.838683 3.788278 4.185530 3.787870 3.595704 19 C 2.210100 2.663128 2.989578 2.934952 3.277410 20 O 4.878093 5.227554 4.596016 3.467286 3.656581 21 O 3.383902 4.525840 5.168412 4.863463 4.457864 22 H 2.400342 2.592335 3.211181 3.589061 4.075329 23 H 3.635424 3.291288 2.620971 2.401419 3.548323 6 7 8 9 10 6 C 0.000000 7 H 2.201594 0.000000 8 H 3.440667 2.514160 0.000000 9 H 3.979992 4.311242 2.518668 0.000000 10 H 3.523658 4.884730 4.318528 2.513873 0.000000 11 H 2.147270 4.174276 4.391244 3.750426 2.609147 12 H 2.204783 4.197600 4.940332 4.307973 2.486752 13 H 1.120451 2.578382 3.785128 4.535336 4.274555 14 H 1.125035 2.481759 4.282400 4.901106 4.138028 15 C 3.304583 3.724366 3.859032 3.307256 2.607870 16 C 3.610921 4.495072 5.160337 4.542064 3.034623 17 O 3.446093 4.110726 5.442958 5.427912 4.150910 18 C 3.078134 2.988268 4.526666 5.095706 4.493803 19 C 2.957661 2.633517 3.335699 3.774395 3.686454 20 O 4.485302 5.646694 6.197083 5.198518 3.237935 21 O 3.615760 3.140593 5.136985 6.111765 5.639819 22 H 3.566014 2.535504 2.901672 3.828454 4.382998 23 H 4.114586 4.446002 3.959387 2.887642 2.492071 11 12 13 14 15 11 H 0.000000 12 H 1.795871 0.000000 13 H 2.278847 2.918350 0.000000 14 H 2.895974 2.295271 1.798784 0.000000 15 C 3.986162 3.034446 4.399898 3.445510 0.000000 16 C 4.133545 2.627703 4.700707 3.378598 1.486673 17 O 4.521957 2.946657 4.474182 2.808639 2.358974 18 C 4.689030 3.509207 4.078412 2.524857 2.327596 19 C 4.352712 3.544482 4.003226 2.963709 1.405226 20 O 4.536305 2.936692 5.506004 4.243253 2.498618 21 O 5.475053 4.366098 4.419830 2.846223 3.534458 22 H 5.067404 4.516776 4.478490 3.697006 2.233040 23 H 4.458165 3.741550 5.149354 4.430523 1.091748 16 17 18 19 20 16 C 0.000000 17 O 1.410986 0.000000 18 C 2.279309 1.410311 0.000000 19 C 2.325518 2.357478 1.486503 0.000000 20 O 1.219448 2.237915 3.405852 3.531440 0.000000 21 O 3.406817 2.237401 1.219743 2.499538 4.438095 22 H 3.356360 3.363208 2.262380 1.091725 4.536671 23 H 2.262863 3.363998 3.356668 2.230776 2.935888 21 22 23 21 O 0.000000 22 H 2.937806 0.000000 23 H 4.539315 2.696751 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 1.381215 1.330769 0.104512 2 6 0 2.288825 0.678653 -0.728361 3 6 0 2.267636 -0.722229 -0.747737 4 6 0 1.368627 -1.371298 0.095927 5 6 0 1.104955 -0.775898 1.440293 6 6 0 1.116526 0.750696 1.458349 7 1 0 1.260823 2.424411 0.035369 8 1 0 2.927160 1.238102 -1.426478 9 1 0 2.856285 -1.278757 -1.490362 10 1 0 1.221988 -2.460103 0.010656 11 1 0 1.920593 -1.120743 2.138028 12 1 0 0.147915 -1.189068 1.858567 13 1 0 1.850616 1.156148 2.201404 14 1 0 0.100751 1.104631 1.787951 15 6 0 -0.379651 -0.723018 -1.093099 16 6 0 -1.493470 -1.120686 -0.192288 17 8 0 -2.072326 0.040770 0.361631 18 6 0 -1.433977 1.157721 -0.216218 19 6 0 -0.346653 0.681705 -1.111107 20 8 0 -2.002142 -2.183254 0.122764 21 8 0 -1.874594 2.252893 0.090749 22 1 0 0.065812 1.309657 -1.903201 23 1 0 -0.003652 -1.386049 -1.874719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2084195 0.8514764 0.6617460 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8362624630 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.464626321731E-01 A.U. after 14 cycles Convg = 0.8794D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.66D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.24D-02 Max=3.82D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.19D-03 Max=1.19D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.99D-03 Max=4.90D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.19D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.97D-05 Max=1.05D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.40D-05 Max=1.39D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.22D-06 Max=1.98D-05 LinEq1: Iter= 8 NonCon= 50 RMS=3.51D-07 Max=5.45D-06 LinEq1: Iter= 9 NonCon= 8 RMS=8.56D-08 Max=1.79D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.27D-08 Max=3.93D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.52D-09 Max=4.57D-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 0.008911280 0.003294056 0.021038693 2 6 -0.003063107 0.000983239 -0.000012297 3 6 -0.003266747 -0.001784669 0.000874734 4 6 0.006173485 0.000706619 0.012814490 5 6 0.000470074 0.001107424 0.001958345 6 6 -0.006727862 -0.005568009 -0.024823167 7 1 -0.001215015 -0.000576605 -0.004041685 8 1 -0.000272466 -0.000138248 -0.004109239 9 1 -0.000254897 0.000120000 -0.001930156 10 1 -0.001832428 0.000695901 -0.002252852 11 1 0.001304773 -0.003029749 -0.001124137 12 1 -0.000104537 0.003070958 -0.001855689 13 1 0.003790014 -0.001881454 -0.000054631 14 1 -0.002552260 0.001404830 0.001641738 15 6 0.001470128 0.006930821 0.000671982 16 6 0.001012836 0.000738686 0.000991039 17 8 0.000434413 -0.000403026 -0.001266816 18 6 0.000534481 -0.000530764 0.000874753 19 6 0.000118967 -0.004630759 0.000928829 20 8 -0.001378708 -0.000763807 0.001480106 21 8 -0.001055945 0.000532429 0.000898351 22 1 -0.001154940 0.000561254 -0.001564425 23 1 -0.001341540 -0.000839129 -0.001137967 ------------------------------------------------------------------- Cartesian Forces: Max 0.024823167 RMS 0.004895983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003969243 RMS 0.000978498 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04962 0.00031 0.00086 0.00126 0.00359 Eigenvalues --- 0.00454 0.00542 0.00630 0.00781 0.00881 Eigenvalues --- 0.01123 0.01302 0.01431 0.01607 0.01766 Eigenvalues --- 0.01942 0.02033 0.02111 0.02125 0.02363 Eigenvalues --- 0.02465 0.02613 0.02790 0.03234 0.03357 Eigenvalues --- 0.03482 0.03702 0.03931 0.04165 0.04483 Eigenvalues --- 0.05519 0.05832 0.07434 0.08084 0.09786 Eigenvalues --- 0.09892 0.10919 0.11180 0.12904 0.16132 Eigenvalues --- 0.17478 0.21183 0.22361 0.25790 0.25906 Eigenvalues --- 0.28098 0.28749 0.30350 0.32576 0.33761 Eigenvalues --- 0.34886 0.35570 0.36255 0.36340 0.36429 Eigenvalues --- 0.37091 0.37377 0.43021 0.49649 0.52290 Eigenvalues --- 0.62351 0.73547 0.877181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 R22 D17 D2 1 0.51227 0.49335 0.13182 0.12886 -0.12846 R26 D1 D15 D105 D5 1 -0.12729 -0.12717 0.12534 0.12217 0.12024 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04149 -0.11704 0.00677 -0.04962 2 R2 0.01642 -0.01734 0.00011 0.00031 3 R3 0.00404 -0.00055 -0.00062 0.00086 4 R4 -0.03503 0.11922 -0.00160 0.00126 5 R5 0.00034 0.00025 0.00022 0.00359 6 R6 0.04640 -0.11657 -0.00163 0.00454 7 R7 0.00035 0.00040 0.00018 0.00542 8 R8 0.02591 -0.01182 -0.00029 0.00630 9 R9 0.00420 -0.00147 -0.00087 0.00781 10 R10 0.01580 0.00496 0.00065 0.00881 11 R11 -0.00531 0.00091 0.00094 0.01123 12 R12 -0.00381 0.00496 0.00123 0.01302 13 R13 -0.00290 0.00174 -0.00191 0.01431 14 R14 -0.00562 0.00819 -0.00280 0.01607 15 R15 -0.07249 0.07144 -0.00306 0.01766 16 R16 -0.14442 0.03795 0.00371 0.01942 17 R17 0.07122 0.01717 0.00301 0.02033 18 R18 -0.07328 0.06846 0.00088 0.02111 19 R19 0.02454 0.01741 -0.00101 0.02125 20 R20 -0.06700 0.01487 0.00391 0.02363 21 R21 -0.00204 0.03649 -0.00462 0.02465 22 R22 -0.12359 0.13182 -0.00083 0.02613 23 R23 0.11420 -0.02253 0.00276 0.02790 24 R24 0.13017 -0.01531 0.00342 0.03234 25 R25 0.00392 0.00905 0.00162 0.03357 26 R26 0.05345 -0.12729 -0.00226 0.03482 27 R27 0.00798 -0.00455 -0.00131 0.03702 28 R28 0.01206 0.00332 0.00376 0.03931 29 R29 -0.02193 -0.00438 -0.00300 0.04165 30 R30 0.00263 -0.00014 -0.00355 0.04483 31 R31 -0.00628 0.01053 -0.00018 0.05519 32 R32 -0.01281 -0.00413 -0.00091 0.05832 33 R33 0.00798 -0.00413 -0.00036 0.07434 34 R34 -0.37269 0.49335 0.00360 0.08084 35 R35 -0.37844 0.51227 0.00055 0.09786 36 A1 -0.03226 0.04474 0.00058 0.09892 37 A2 -0.01203 0.01991 -0.00001 0.10919 38 A3 -0.01128 0.00198 0.00006 0.11180 39 A4 -0.01213 0.01493 -0.00040 0.12904 40 A5 0.00508 0.02286 0.00048 0.16132 41 A6 0.00882 -0.03767 0.00001 0.17478 42 A7 -0.00731 0.01726 0.00074 0.21183 43 A8 0.00653 -0.03932 -0.00164 0.22361 44 A9 0.00287 0.02199 0.00005 0.25790 45 A10 -0.03130 0.04227 -0.00035 0.25906 46 A11 -0.01378 0.01662 0.00109 0.28098 47 A12 -0.00683 0.00443 -0.00055 0.28749 48 A13 -0.01926 0.01381 0.00250 0.30350 49 A14 0.00483 -0.02463 -0.00003 0.32576 50 A15 0.00432 0.01887 -0.00072 0.33761 51 A16 0.00896 -0.00373 -0.00030 0.34886 52 A17 -0.00781 -0.01501 0.00032 0.35570 53 A18 0.01198 0.00906 0.00004 0.36255 54 A19 -0.00859 0.02144 0.00102 0.36340 55 A20 -0.00222 -0.03083 0.00032 0.36429 56 A21 0.00187 0.01792 0.00024 0.37091 57 A22 -0.00681 -0.00549 0.00004 0.37377 58 A23 0.00866 -0.01042 -0.00101 0.43021 59 A24 0.00867 0.00826 0.00110 0.49649 60 A25 -0.02686 0.05701 0.00008 0.52290 61 A26 -0.01563 0.05322 -0.00432 0.62351 62 A27 -0.04525 0.04859 0.00210 0.73547 63 A28 0.01105 -0.00244 0.00136 0.87718 64 A29 -0.07026 0.07576 0.000001000.00000 65 A30 -0.05213 0.05558 0.000001000.00000 66 A31 -0.05641 0.05933 0.000001000.00000 67 A32 -0.05590 0.06168 0.000001000.00000 68 A33 -0.06811 0.07369 0.000001000.00000 69 A34 -0.04427 0.04174 0.000001000.00000 70 A35 -0.06452 0.04835 0.000001000.00000 71 A36 0.01086 -0.01099 0.000001000.00000 72 A37 0.01811 -0.02149 0.000001000.00000 73 A38 -0.01612 0.00400 0.000001000.00000 74 A39 0.00165 -0.02174 0.000001000.00000 75 A40 0.00200 -0.00406 0.000001000.00000 76 A41 0.00770 -0.01748 0.000001000.00000 77 A42 -0.00880 -0.00074 0.000001000.00000 78 A43 0.01478 -0.01712 0.000001000.00000 79 A44 -0.01857 0.00670 0.000001000.00000 80 A45 0.00170 0.00246 0.000001000.00000 81 A46 -0.01671 0.00330 0.000001000.00000 82 A47 -0.01115 -0.01327 0.000001000.00000 83 A48 -0.00833 -0.00891 0.000001000.00000 84 A49 -0.02237 0.00816 0.000001000.00000 85 A50 0.07725 -0.08276 0.000001000.00000 86 A51 -0.00960 0.02028 0.000001000.00000 87 A52 0.02538 0.03055 0.000001000.00000 88 A53 -0.07455 -0.00361 0.000001000.00000 89 A54 0.00018 -0.01146 0.000001000.00000 90 A55 -0.04692 0.03965 0.000001000.00000 91 A56 -0.00424 -0.01640 0.000001000.00000 92 A57 -0.02315 0.00903 0.000001000.00000 93 A58 0.02744 0.00708 0.000001000.00000 94 A59 0.02004 -0.01275 0.000001000.00000 95 A60 0.03594 -0.00202 0.000001000.00000 96 A61 0.00890 -0.00629 0.000001000.00000 97 A62 -0.00264 -0.01730 0.000001000.00000 98 A63 0.03412 0.01152 0.000001000.00000 99 A64 -0.03143 0.00558 0.000001000.00000 100 A65 0.07191 -0.08312 0.000001000.00000 101 A66 -0.00041 0.02225 0.000001000.00000 102 A67 -0.02736 0.03707 0.000001000.00000 103 A68 -0.02673 -0.01022 0.000001000.00000 104 A69 -0.00991 -0.00362 0.000001000.00000 105 A70 0.04476 -0.04022 0.000001000.00000 106 A71 0.02706 -0.06844 0.000001000.00000 107 A72 0.03610 -0.02018 0.000001000.00000 108 A73 0.04539 -0.04547 0.000001000.00000 109 A74 0.02443 -0.06646 0.000001000.00000 110 A75 0.04022 -0.02252 0.000001000.00000 111 A76 0.05535 -0.04866 0.000001000.00000 112 A77 0.01969 -0.01366 0.000001000.00000 113 A78 0.05983 -0.04417 0.000001000.00000 114 A79 0.01229 -0.00696 0.000001000.00000 115 A80 0.05888 -0.05119 0.000001000.00000 116 A81 0.05479 -0.05945 0.000001000.00000 117 D1 0.08644 -0.12717 0.000001000.00000 118 D2 0.10493 -0.12846 0.000001000.00000 119 D3 -0.03059 0.00971 0.000001000.00000 120 D4 -0.01210 0.00842 0.000001000.00000 121 D5 -0.09071 0.12024 0.000001000.00000 122 D6 -0.10770 0.10541 0.000001000.00000 123 D7 -0.09751 0.10896 0.000001000.00000 124 D8 0.02055 -0.01465 0.000001000.00000 125 D9 0.00357 -0.02948 0.000001000.00000 126 D10 0.01375 -0.02593 0.000001000.00000 127 D11 0.00953 -0.00138 0.000001000.00000 128 D12 0.02845 -0.00031 0.000001000.00000 129 D13 -0.00859 -0.00412 0.000001000.00000 130 D14 0.01033 -0.00305 0.000001000.00000 131 D15 -0.09586 0.12534 0.000001000.00000 132 D16 0.02358 -0.01932 0.000001000.00000 133 D17 -0.11520 0.12886 0.000001000.00000 134 D18 0.00424 -0.01580 0.000001000.00000 135 D19 0.07967 -0.11858 0.000001000.00000 136 D20 0.07692 -0.10545 0.000001000.00000 137 D21 0.05781 -0.11258 0.000001000.00000 138 D22 -0.03680 0.02340 0.000001000.00000 139 D23 -0.03955 0.03653 0.000001000.00000 140 D24 -0.05866 0.02940 0.000001000.00000 141 D25 0.00893 -0.00267 0.000001000.00000 142 D26 0.02376 0.02596 0.000001000.00000 143 D27 0.01169 0.02548 0.000001000.00000 144 D28 0.00951 -0.02769 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0.000001000.00000 191 D75 -0.22574 0.05725 0.000001000.00000 192 D76 -0.19208 0.01420 0.000001000.00000 193 D77 0.03304 -0.03075 0.000001000.00000 194 D78 0.00719 0.00094 0.000001000.00000 195 D79 -0.00740 0.00986 0.000001000.00000 196 D80 -0.00974 -0.00538 0.000001000.00000 197 D81 0.01541 -0.02128 0.000001000.00000 198 D82 -0.01443 0.02849 0.000001000.00000 199 D83 -0.00317 0.00002 0.000001000.00000 200 D84 0.03173 0.00518 0.000001000.00000 201 D85 -0.02714 -0.00308 0.000001000.00000 202 D86 -0.06342 0.03959 0.000001000.00000 203 D87 -0.05904 0.03122 0.000001000.00000 204 D88 -0.04567 0.02211 0.000001000.00000 205 D89 -0.06338 0.03771 0.000001000.00000 206 D90 -0.04634 0.00567 0.000001000.00000 207 D91 0.05272 -0.03729 0.000001000.00000 208 D92 -0.03125 0.04841 0.000001000.00000 209 D93 0.04489 0.00703 0.000001000.00000 210 D94 0.01883 0.00810 0.000001000.00000 211 D95 -0.00289 0.01963 0.000001000.00000 212 D96 -0.00036 0.00089 0.000001000.00000 213 D97 -0.00934 0.01795 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0.03276 0.000001000.00000 237 D121 -0.03964 0.03630 0.000001000.00000 238 D122 -0.01372 0.00333 0.000001000.00000 239 D123 0.01290 0.00506 0.000001000.00000 240 D124 -0.00591 -0.01401 0.000001000.00000 241 D125 0.00064 -0.01745 0.000001000.00000 242 D126 0.02726 -0.01573 0.000001000.00000 243 D127 0.00845 -0.03479 0.000001000.00000 244 D128 -0.01026 0.01147 0.000001000.00000 245 D129 0.01635 0.01319 0.000001000.00000 246 D130 -0.00245 -0.00587 0.000001000.00000 247 D131 -0.04814 0.03136 0.000001000.00000 248 D132 -0.06748 0.03488 0.000001000.00000 249 D133 0.02207 -0.03981 0.000001000.00000 250 D134 0.01932 -0.02668 0.000001000.00000 251 D135 0.00021 -0.03382 0.000001000.00000 252 D136 -0.01037 0.00154 0.000001000.00000 253 D137 0.00711 0.00025 0.000001000.00000 254 D138 -0.04960 -0.01940 0.000001000.00000 255 D139 -0.02494 0.01958 0.000001000.00000 256 D140 -0.00746 0.01830 0.000001000.00000 257 D141 -0.06417 -0.00135 0.000001000.00000 258 D142 -0.01094 -0.00328 0.000001000.00000 259 D143 0.00654 -0.00457 0.000001000.00000 260 D144 -0.05017 -0.02422 0.000001000.00000 261 D145 -0.02316 -0.00811 0.000001000.00000 262 D146 -0.02089 -0.01856 0.000001000.00000 263 D147 0.00428 0.00158 0.000001000.00000 264 D148 -0.06683 0.05281 0.000001000.00000 265 D149 0.07423 -0.06604 0.000001000.00000 266 D150 0.07052 -0.05040 0.000001000.00000 267 D151 -0.05951 0.07095 0.000001000.00000 268 D152 0.02881 0.00016 0.000001000.00000 269 D153 0.02511 0.01420 0.000001000.00000 RFO step: Lambda0=9.070126650D-04 Lambda=-5.82278446D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.01050269 RMS(Int)= 0.00023769 Iteration 2 RMS(Cart)= 0.00015892 RMS(Int)= 0.00014639 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63391 -0.00331 0.00000 0.00199 0.00198 2.63589 R2 2.82792 -0.00226 0.00000 -0.00646 -0.00623 2.82168 R3 2.08327 -0.00001 0.00000 -0.00019 -0.00019 2.08308 R4 2.64784 0.00039 0.00000 -0.00539 -0.00555 2.64229 R5 2.07683 -0.00001 0.00000 0.00032 0.00032 2.07715 R6 2.63295 -0.00359 0.00000 0.00243 0.00228 2.63523 R7 2.07674 -0.00004 0.00000 0.00029 0.00029 2.07703 R8 2.82281 -0.00286 0.00000 -0.00449 -0.00456 2.81825 R9 2.08236 -0.00029 0.00000 0.00004 0.00004 2.08240 R10 2.88513 -0.00092 0.00000 -0.00455 -0.00438 2.88075 R11 2.13047 -0.00003 0.00000 -0.00024 -0.00024 2.13022 R12 2.12255 0.00018 0.00000 -0.00087 -0.00095 2.12160 R13 2.11734 -0.00065 0.00000 0.00458 0.00458 2.12193 R14 2.12601 -0.00026 0.00000 -0.00175 -0.00159 2.12441 R15 4.96564 -0.00077 0.00000 -0.06916 -0.06917 4.89647 R16 5.56837 -0.00024 0.00000 -0.04309 -0.04320 5.52518 R17 5.54954 -0.00025 0.00000 -0.07376 -0.07373 5.47581 R18 6.51107 -0.00190 0.00000 -0.03885 -0.03876 6.47231 R19 6.38463 -0.00135 0.00000 -0.03339 -0.03333 6.35129 R20 5.30756 -0.00032 0.00000 -0.01874 -0.01858 5.28898 R21 4.77129 -0.00095 0.00000 -0.04634 -0.04627 4.72502 R22 5.60060 -0.00082 0.00000 -0.04785 -0.04781 5.55279 R23 8.01859 -0.00062 0.00000 -0.03366 -0.03368 7.98490 R24 5.37858 -0.00050 0.00000 -0.05013 -0.05012 5.32846 R25 2.80940 0.00033 0.00000 0.00106 0.00088 2.81029 R26 2.65549 -0.00304 0.00000 0.00534 0.00530 2.66080 R27 2.06311 -0.00016 0.00000 0.00090 0.00090 2.06400 R28 2.66638 -0.00026 0.00000 -0.00103 -0.00116 2.66522 R29 2.30442 0.00120 0.00000 0.00113 0.00103 2.30545 R30 2.66510 -0.00010 0.00000 -0.00052 -0.00060 2.66451 R31 2.80908 0.00058 0.00000 0.00085 0.00085 2.80993 R32 2.30498 0.00107 0.00000 0.00081 0.00069 2.30567 R33 2.06306 -0.00014 0.00000 0.00083 0.00083 2.06389 R34 4.17648 0.00227 0.00000 -0.04341 -0.04354 4.13294 R35 4.17904 0.00277 0.00000 -0.04057 -0.04051 4.13854 A1 2.06510 0.00159 0.00000 0.01081 0.01061 2.07571 A2 2.09183 -0.00023 0.00000 0.00526 0.00488 2.09671 A3 2.00641 0.00055 0.00000 0.00786 0.00717 2.01358 A4 2.05577 -0.00006 0.00000 0.00199 0.00196 2.05773 A5 2.11722 -0.00018 0.00000 -0.00471 -0.00484 2.11238 A6 2.10475 0.00016 0.00000 0.00016 0.00001 2.10476 A7 2.05685 0.00003 0.00000 0.00071 0.00058 2.05743 A8 2.10314 0.00010 0.00000 0.00075 0.00072 2.10386 A9 2.11634 -0.00022 0.00000 -0.00370 -0.00372 2.11261 A10 2.06368 0.00150 0.00000 0.00775 0.00770 2.07138 A11 2.09359 0.00000 0.00000 0.00479 0.00469 2.09829 A12 2.02639 -0.00034 0.00000 -0.00091 -0.00113 2.02526 A13 1.99090 -0.00030 0.00000 -0.00478 -0.00459 1.98631 A14 1.88322 -0.00162 0.00000 -0.00972 -0.00970 1.87353 A15 1.91657 0.00126 0.00000 0.00872 0.00855 1.92512 A16 1.86821 0.00161 0.00000 0.01742 0.01734 1.88554 A17 1.94966 -0.00093 0.00000 -0.01218 -0.01211 1.93755 A18 1.84778 -0.00004 0.00000 0.00118 0.00122 1.84900 A19 1.95868 0.00031 0.00000 0.00921 0.00866 1.96734 A20 1.92177 -0.00196 0.00000 -0.02447 -0.02457 1.89720 A21 1.87842 0.00201 0.00000 0.02559 0.02530 1.90372 A22 1.95480 -0.00124 0.00000 -0.02224 -0.02232 1.93249 A23 1.88724 0.00089 0.00000 0.01481 0.01440 1.90164 A24 1.85815 0.00020 0.00000 -0.00037 -0.00005 1.85810 A25 1.80495 -0.00001 0.00000 0.00261 0.00264 1.80759 A26 1.87476 0.00037 0.00000 0.00845 0.00848 1.88324 A27 2.12733 0.00007 0.00000 0.00398 0.00398 2.13131 A28 0.78041 0.00007 0.00000 0.00802 0.00807 0.78848 A29 1.28078 -0.00101 0.00000 -0.02802 -0.02786 1.25292 A30 1.61792 -0.00088 0.00000 -0.02494 -0.02474 1.59319 A31 2.01598 -0.00082 0.00000 -0.02295 -0.02278 1.99320 A32 1.89956 -0.00086 0.00000 -0.01998 -0.01987 1.87970 A33 1.37436 -0.00106 0.00000 -0.02513 -0.02502 1.34935 A34 1.65963 -0.00072 0.00000 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0.00035 0.00018 2.20182 A54 0.74506 -0.00004 0.00000 0.00459 0.00456 0.74962 A55 1.58268 -0.00015 0.00000 -0.00186 -0.00188 1.58080 A56 1.90186 -0.00007 0.00000 0.00063 0.00072 1.90258 A57 2.34919 0.00052 0.00000 0.00183 0.00169 2.35089 A58 2.03164 -0.00045 0.00000 -0.00240 -0.00236 2.02928 A59 0.81911 -0.00017 0.00000 0.00466 0.00463 0.82374 A60 1.76976 -0.00045 0.00000 -0.00619 -0.00622 1.76354 A61 1.88114 -0.00038 0.00000 0.00119 0.00109 1.88223 A62 1.90089 -0.00023 0.00000 0.00103 0.00106 1.90195 A63 2.03139 -0.00044 0.00000 -0.00255 -0.00262 2.02878 A64 2.35077 0.00067 0.00000 0.00153 0.00157 2.35233 A65 2.17803 0.00017 0.00000 0.02618 0.02607 2.20411 A66 1.87048 0.00035 0.00000 -0.00137 -0.00144 1.86904 A67 2.20577 -0.00018 0.00000 -0.00515 -0.00567 2.20010 A68 2.12816 -0.00028 0.00000 -0.00865 -0.00877 2.11939 A69 0.54117 -0.00013 0.00000 0.00003 -0.00005 0.54111 A70 1.61383 -0.00084 0.00000 -0.00023 -0.00011 1.61372 A71 1.81881 -0.00169 0.00000 -0.02682 -0.02663 1.79218 A72 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2.10515 D28 2.09066 -0.00248 0.00000 -0.02266 -0.02264 2.06802 D29 -0.08139 0.00085 0.00000 0.01990 0.01992 -0.06147 D30 -2.12338 0.00077 0.00000 0.02392 0.02403 -2.09936 D31 -2.17740 -0.00207 0.00000 -0.01746 -0.01755 -2.19494 D32 1.93375 0.00125 0.00000 0.02510 0.02501 1.95876 D33 -0.10825 0.00117 0.00000 0.02911 0.02912 -0.07913 D34 -0.76460 -0.00034 0.00000 0.00169 0.00168 -0.76292 D35 -1.27778 -0.00028 0.00000 -0.00261 -0.00262 -1.28040 D36 -0.45746 0.00000 0.00000 0.01103 0.01112 -0.44634 D37 1.46228 -0.00046 0.00000 -0.00708 -0.00695 1.45533 D38 0.94910 -0.00040 0.00000 -0.01138 -0.01125 0.93785 D39 1.76942 -0.00012 0.00000 0.00226 0.00249 1.77192 D40 -2.79330 0.00096 0.00000 0.00814 0.00816 -2.78513 D41 2.97670 0.00102 0.00000 0.00384 0.00387 2.98057 D42 -2.48616 0.00130 0.00000 0.01748 0.01761 -2.46855 D43 1.06858 0.00103 0.00000 0.02148 0.02174 1.09032 D44 1.35296 0.00118 0.00000 0.02300 0.02326 1.37622 D45 1.20690 0.00113 0.00000 0.02100 0.02117 1.22808 D46 0.65284 0.00131 0.00000 0.02274 0.02282 0.67566 D47 0.65050 0.00132 0.00000 0.01568 0.01574 0.66624 D48 1.57724 0.00131 0.00000 0.02361 0.02392 1.60116 D49 0.27307 0.00145 0.00000 0.02774 0.02777 0.30084 D50 -1.05098 -0.00102 0.00000 -0.01283 -0.01291 -1.06389 D51 -0.76659 -0.00087 0.00000 -0.01131 -0.01139 -0.77798 D52 -0.91265 -0.00092 0.00000 -0.01331 -0.01348 -0.92613 D53 -1.46672 -0.00074 0.00000 -0.01157 -0.01183 -1.47855 D54 -1.46906 -0.00073 0.00000 -0.01864 -0.01891 -1.48797 D55 -0.54231 -0.00074 0.00000 -0.01071 -0.01073 -0.55304 D56 -1.84649 -0.00060 0.00000 -0.00657 -0.00688 -1.85337 D57 3.12874 -0.00014 0.00000 0.00570 0.00580 3.13455 D58 -2.87006 0.00001 0.00000 0.00722 0.00733 -2.86273 D59 -3.01612 -0.00004 0.00000 0.00522 0.00524 -3.01088 D60 2.71300 0.00014 0.00000 0.00696 0.00688 2.71989 D61 2.71066 0.00015 0.00000 -0.00011 -0.00019 2.71047 D62 -2.64578 0.00014 0.00000 0.00782 0.00799 -2.63779 D63 2.33323 0.00028 0.00000 0.01196 0.01184 2.34507 D64 -1.17293 -0.00059 0.00000 -0.01026 -0.01016 -1.18309 D65 0.12409 -0.00086 0.00000 -0.01165 -0.01150 0.11259 D66 -0.95066 -0.00050 0.00000 -0.00672 -0.00662 -0.95728 D67 -0.31697 -0.00049 0.00000 -0.01168 -0.01161 -0.32858 D68 -3.01081 -0.00023 0.00000 -0.00271 -0.00273 -3.01354 D69 -2.37712 -0.00022 0.00000 -0.00766 -0.00772 -2.38484 D70 -1.32037 -0.00078 0.00000 -0.01723 -0.01727 -1.33764 D71 0.12273 -0.00021 0.00000 -0.00193 -0.00194 0.12078 D72 0.15443 0.00020 0.00000 -0.00696 -0.00697 0.14746 D73 -2.80306 0.00036 0.00000 -0.00656 -0.00674 -2.80980 D74 2.69458 0.00042 0.00000 -0.00515 -0.00529 2.68929 D75 -2.01906 0.00032 0.00000 -0.00572 -0.00589 -2.02495 D76 2.61444 0.00038 0.00000 -0.00456 -0.00465 2.60979 D77 1.09721 0.00024 0.00000 0.00631 0.00645 1.10366 D78 3.10980 -0.00004 0.00000 0.00262 0.00266 3.11246 D79 2.31952 -0.00042 0.00000 -0.00061 -0.00065 2.31887 D80 -2.95348 0.00017 0.00000 0.00490 0.00500 -2.94848 D81 0.97736 0.00012 0.00000 -0.00061 -0.00051 0.97684 D82 1.17297 0.00015 0.00000 -0.00401 -0.00406 1.16890 D83 1.74679 -0.00048 0.00000 -0.00252 -0.00256 1.74423 D84 0.13216 -0.00025 0.00000 -0.00367 -0.00368 0.12848 D85 2.99433 0.00022 0.00000 0.00379 0.00387 2.99820 D86 -1.24032 -0.00045 0.00000 -0.03608 -0.03635 -1.27667 D87 -3.10454 -0.00040 0.00000 -0.02395 -0.02432 -3.12886 D88 2.59607 -0.00046 0.00000 -0.02443 -0.02477 2.57130 D89 -3.06153 -0.00033 0.00000 -0.02357 -0.02389 -3.08542 D90 1.50372 -0.00024 0.00000 -0.02340 -0.02365 1.48007 D91 0.93347 0.00026 0.00000 0.00733 0.00739 0.94086 D92 1.84843 -0.00012 0.00000 -0.00507 -0.00513 1.84330 D93 -2.95296 -0.00034 0.00000 -0.00339 -0.00342 -2.95638 D94 2.84871 -0.00029 0.00000 -0.00150 -0.00150 2.84721 D95 2.19958 -0.00052 0.00000 -0.00486 -0.00493 2.19465 D96 3.12083 -0.00001 0.00000 0.00166 0.00171 3.12253 D97 -1.58949 -0.00003 0.00000 0.00004 0.00008 -1.58940 D98 -0.04497 0.00016 0.00000 0.00746 0.00747 -0.03750 D99 3.06024 0.00014 0.00000 0.00948 0.00958 3.06982 D100 1.95955 0.00035 0.00000 0.03367 0.03334 1.99289 D101 -2.77912 0.00054 0.00000 0.04109 0.04073 -2.73839 D102 0.32609 0.00052 0.00000 0.04311 0.04284 0.36893 D103 0.00553 0.00002 0.00000 -0.00030 -0.00031 0.00522 D104 -2.72153 0.00035 0.00000 0.03945 0.03924 -2.68229 D105 2.71774 -0.00047 0.00000 -0.04037 -0.04046 2.67728 D106 -0.00933 -0.00015 0.00000 -0.00062 -0.00090 -0.01023 D107 0.06715 -0.00031 0.00000 -0.01174 -0.01176 0.05539 D108 -3.04552 -0.00032 0.00000 -0.01343 -0.01351 -3.05903 D109 1.07272 -0.00003 0.00000 -0.00236 -0.00235 1.07037 D110 -2.08412 -0.00006 0.00000 -0.00167 -0.00164 -2.08576 D111 -0.06365 0.00033 0.00000 0.01153 0.01155 -0.05210 D112 3.06269 0.00030 0.00000 0.01222 0.01226 3.07495 D113 0.03564 -0.00021 0.00000 -0.00695 -0.00695 0.02868 D114 2.78518 -0.00049 0.00000 -0.04365 -0.04351 2.74168 D115 -3.08674 -0.00016 0.00000 -0.00777 -0.00779 -3.09453 D116 -0.33719 -0.00044 0.00000 -0.04446 -0.04435 -0.38154 D117 -1.18438 -0.00106 0.00000 -0.00577 -0.00581 -1.19019 D118 1.84586 -0.00188 0.00000 -0.03184 -0.03188 1.81398 D119 1.11013 0.00199 0.00000 0.02469 0.02478 1.13491 D120 -2.98283 -0.00091 0.00000 -0.01629 -0.01617 -2.99901 D121 -0.96421 -0.00059 0.00000 -0.01536 -0.01551 -0.97972 D122 1.06877 0.00020 0.00000 -0.00733 -0.00729 1.06148 D123 3.00874 0.00061 0.00000 -0.00352 -0.00355 3.00519 D124 -1.14955 0.00036 0.00000 -0.00910 -0.00863 -1.15817 D125 -1.02649 -0.00088 0.00000 -0.01335 -0.01331 -1.03980 D126 0.91348 -0.00047 0.00000 -0.00954 -0.00957 0.90390 D127 3.03838 -0.00072 0.00000 -0.01512 -0.01465 3.02373 D128 -3.10468 -0.00043 0.00000 -0.00505 -0.00528 -3.10996 D129 -1.16471 -0.00001 0.00000 -0.00125 -0.00154 -1.16626 D130 0.96018 -0.00027 0.00000 -0.00682 -0.00662 0.95357 D131 1.22890 0.00039 0.00000 -0.01117 -0.01120 1.21770 D132 -1.78762 0.00120 0.00000 0.00906 0.00901 -1.77860 D133 -1.13719 0.00012 0.00000 0.00873 0.00882 -1.12837 D134 3.07276 -0.00060 0.00000 -0.00353 -0.00346 3.06930 D135 1.06653 -0.00032 0.00000 -0.00417 -0.00401 1.06251 D136 -2.96578 -0.00096 0.00000 -0.00805 -0.00817 -2.97395 D137 -1.01945 -0.00061 0.00000 -0.00420 -0.00428 -1.02373 D138 1.19082 -0.00059 0.00000 0.00344 0.00359 1.19441 D139 -0.87406 0.00018 0.00000 -0.00350 -0.00358 -0.87764 D140 1.07227 0.00053 0.00000 0.00036 0.00031 1.07258 D141 -3.00064 0.00054 0.00000 0.00800 0.00817 -2.99246 D142 1.20910 -0.00067 0.00000 -0.01146 -0.01152 1.19758 D143 -3.12775 -0.00032 0.00000 -0.00761 -0.00763 -3.13538 D144 -0.91748 -0.00031 0.00000 0.00003 0.00023 -0.91724 D145 1.89220 0.00018 0.00000 0.01846 0.01850 1.91070 D146 -1.28577 0.00016 0.00000 0.02049 0.02061 -1.26516 D147 -0.03051 0.00028 0.00000 0.00691 0.00694 -0.02357 D148 -1.86446 -0.00006 0.00000 -0.00857 -0.00856 -1.87303 D149 1.69165 0.00026 0.00000 0.03118 0.03100 1.72265 D150 1.83949 0.00036 0.00000 0.01517 0.01519 1.85468 D151 -1.73149 -0.00014 0.00000 -0.02490 -0.02495 -1.75644 D152 -1.91247 -0.00013 0.00000 -0.00934 -0.00926 -1.92173 D153 1.24834 -0.00008 0.00000 -0.01016 -0.01010 1.23824 Item Value Threshold Converged? Maximum Force 0.003969 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.060767 0.001800 NO RMS Displacement 0.010509 0.001200 NO Predicted change in Energy=-2.245990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.101273 4.566310 -0.017773 2 6 0 6.328223 3.903022 -0.001722 3 6 0 6.316265 2.504854 -0.009272 4 6 0 5.078141 1.863242 -0.004072 5 6 0 3.959617 2.472312 0.771863 6 6 0 3.962018 3.996701 0.761458 7 1 0 5.063222 5.655641 -0.182123 8 1 0 7.272239 4.455006 -0.112821 9 1 0 7.247224 1.939111 -0.155247 10 1 0 5.016416 0.775433 -0.168920 11 1 0 4.066830 2.130456 1.840678 12 1 0 2.974028 2.068846 0.416493 13 1 0 4.003837 4.401124 1.808140 14 1 0 2.995210 4.360389 0.317812 15 6 0 4.626797 2.500078 -2.050267 16 6 0 3.197999 2.103804 -2.164675 17 8 0 2.399387 3.266046 -2.188327 18 6 0 3.260451 4.382405 -2.168356 19 6 0 4.665155 3.907571 -2.057158 20 8 0 2.607919 1.041012 -2.267915 21 8 0 2.727592 5.476356 -2.257787 22 1 0 5.503168 4.526201 -2.385566 23 1 0 5.425394 1.832067 -2.380353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394853 0.000000 3 C 2.392881 1.398239 0.000000 4 C 2.703203 2.392366 1.394505 0.000000 5 C 2.512316 2.873266 2.482946 1.491354 0.000000 6 C 1.493170 2.488000 2.891732 2.526543 1.524427 7 H 1.102316 2.168974 3.395211 3.796607 3.501660 8 H 2.175894 1.099180 2.174328 3.397519 3.960708 9 H 3.395023 2.173725 1.099117 2.175668 3.457195 10 H 3.794839 3.395674 2.169329 1.101959 2.209365 11 H 3.233775 3.413257 2.936400 2.120674 1.127265 12 H 3.309243 3.845742 3.397341 2.155560 1.122702 13 H 2.136728 2.987720 3.499450 3.298346 2.190009 14 H 2.142551 3.379388 3.818298 3.267715 2.168197 15 C 2.936917 3.009924 2.649526 2.190019 2.900054 16 C 3.780950 4.208783 3.811848 2.874197 3.055996 17 O 3.701646 4.541226 4.546386 3.730222 3.439049 18 C 2.836804 3.786204 4.186268 3.786067 3.575217 19 C 2.187060 2.643981 2.981211 2.926602 3.249786 20 O 4.869053 5.212235 4.582153 3.450078 3.621595 21 O 3.388246 4.530977 5.173414 4.864042 4.440827 22 H 2.401994 2.598419 3.223933 3.597710 4.070671 23 H 3.628075 3.280525 2.620748 2.401722 3.534810 6 7 8 9 10 6 C 0.000000 7 H 2.203424 0.000000 8 H 3.454268 2.515171 0.000000 9 H 3.983291 4.310822 2.516378 0.000000 10 H 3.514816 4.880451 4.316381 2.516115 0.000000 11 H 2.158373 4.184669 4.415239 3.759686 2.603130 12 H 2.193571 4.193826 4.944548 4.313227 2.487364 13 H 1.122876 2.580166 3.791496 4.520614 4.252025 14 H 1.124192 2.490840 4.299694 4.915893 4.144164 15 C 3.253861 3.692968 3.817566 3.282137 2.581796 16 C 3.567777 4.474943 5.132026 4.523400 3.009028 17 O 3.417149 4.102565 5.428263 5.421780 4.138841 18 C 3.037231 2.969215 4.508319 5.090840 4.482344 19 C 2.906362 2.594218 3.298033 3.762869 3.674114 20 O 4.443735 5.627951 6.168927 5.176205 3.205803 21 O 3.581762 3.129806 5.128143 6.112270 5.630343 22 H 3.543906 2.514826 2.880981 3.835243 4.383915 23 H 4.086329 4.425280 3.928403 2.877781 2.484789 11 12 13 14 15 11 H 0.000000 12 H 1.796195 0.000000 13 H 2.271775 2.904601 0.000000 14 H 2.905184 2.293765 1.800018 0.000000 15 C 3.948371 3.000418 4.346189 3.425001 0.000000 16 C 4.098588 2.591102 4.659432 3.360959 1.487140 17 O 4.505864 2.923797 4.453584 2.798808 2.359475 18 C 4.668391 3.480810 4.045429 2.500374 2.328949 19 C 4.325420 3.515646 3.952399 2.938408 1.408033 20 O 4.493978 2.897675 5.463804 4.225428 2.500422 21 O 5.457657 4.338620 4.395075 2.819700 3.536704 22 H 5.065945 4.504073 4.455424 3.691287 2.232852 23 H 4.444304 3.726608 5.115110 4.424738 1.092223 16 17 18 19 20 16 C 0.000000 17 O 1.410371 0.000000 18 C 2.279460 1.409996 0.000000 19 C 2.327591 2.358487 1.486951 0.000000 20 O 1.219991 2.236201 3.405967 3.534656 0.000000 21 O 3.406473 2.235624 1.220109 2.501097 4.436969 22 H 3.351209 3.355644 2.257794 1.092164 4.532422 23 H 2.254250 3.354085 3.352036 2.233861 2.928579 21 22 23 21 O 0.000000 22 H 2.936485 0.000000 23 H 4.535857 2.695261 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 1.373795 1.340999 0.115416 2 6 0 2.289284 0.692756 -0.713607 3 6 0 2.281512 -0.705368 -0.729754 4 6 0 1.377950 -1.362180 0.105003 5 6 0 1.079473 -0.772247 1.441801 6 6 0 1.067490 0.752092 1.452922 7 1 0 1.229595 2.430881 0.035013 8 1 0 2.905281 1.257059 -1.427964 9 1 0 2.869168 -1.258604 -1.475843 10 1 0 1.225571 -2.449510 0.011157 11 1 0 1.884587 -1.120079 2.149988 12 1 0 0.115932 -1.185358 1.843533 13 1 0 1.806261 1.149812 2.199169 14 1 0 0.054521 1.106895 1.787311 15 6 0 -0.344178 -0.716928 -1.084159 16 6 0 -1.470056 -1.129951 -0.204730 17 8 0 -2.078102 0.022516 0.334944 18 6 0 -1.436658 1.149218 -0.219295 19 6 0 -0.326840 0.690945 -1.096401 20 8 0 -1.969057 -2.199186 0.105289 21 8 0 -1.893708 2.237120 0.090930 22 1 0 0.063594 1.322072 -1.897688 23 1 0 0.021797 -1.372787 -1.877168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2134348 0.8586191 0.6646988 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6067820265 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.487113104921E-01 A.U. after 14 cycles Convg = 0.7415D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.65D-01 Max=4.92D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.18D-02 Max=3.72D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.30D-03 Max=1.21D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.18D-04 Max=5.59D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.81D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.39D-05 Max=1.16D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.17D-06 Max=1.99D-05 LinEq1: Iter= 8 NonCon= 51 RMS=3.20D-07 Max=4.03D-06 LinEq1: Iter= 9 NonCon= 9 RMS=6.84D-08 Max=1.29D-06 LinEq1: Iter= 10 NonCon= 3 RMS=1.82D-08 Max=3.40D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.09D-09 Max=5.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.58 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 0.004225054 0.002150724 0.010855193 2 6 -0.001148490 0.000432282 0.000187633 3 6 -0.001272594 -0.000726823 0.000555784 4 6 0.002848879 -0.000021113 0.006075506 5 6 0.000081826 0.000464003 0.001558682 6 6 -0.003412518 -0.003307598 -0.013679156 7 1 -0.000611368 -0.000302887 -0.002177055 8 1 -0.000175507 -0.000141451 -0.002294043 9 1 -0.000109338 0.000085841 -0.000968425 10 1 -0.000947308 0.000336261 -0.001215625 11 1 0.000544780 -0.001445397 -0.000520979 12 1 -0.000083698 0.001623431 -0.002020459 13 1 0.001844954 -0.001061837 0.000085307 14 1 -0.001178162 0.000990324 0.000422913 15 6 0.000887223 0.002905049 0.001300146 16 6 0.000394440 0.000335487 0.000601291 17 8 0.000258038 -0.000229049 -0.000714881 18 6 0.000207526 -0.000298994 0.000430900 19 6 0.000470217 -0.002014946 0.001680157 20 8 -0.000689064 -0.000232019 0.001454706 21 8 -0.000513319 0.000274589 0.000878558 22 1 -0.000926773 0.000443112 -0.001433280 23 1 -0.000694799 -0.000258987 -0.001062874 ------------------------------------------------------------------- Cartesian Forces: Max 0.013679156 RMS 0.002582747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002135041 RMS 0.000494930 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05479 0.00030 0.00099 0.00146 0.00365 Eigenvalues --- 0.00452 0.00537 0.00618 0.00751 0.00891 Eigenvalues --- 0.01137 0.01302 0.01444 0.01603 0.01791 Eigenvalues --- 0.01962 0.02036 0.02133 0.02140 0.02369 Eigenvalues --- 0.02440 0.02614 0.02816 0.03301 0.03422 Eigenvalues --- 0.03527 0.03740 0.03946 0.04222 0.04507 Eigenvalues --- 0.05593 0.05991 0.07463 0.08102 0.09798 Eigenvalues --- 0.09882 0.10956 0.11164 0.12990 0.16107 Eigenvalues --- 0.17605 0.21177 0.22462 0.25860 0.25925 Eigenvalues --- 0.28245 0.28878 0.30415 0.32662 0.33600 Eigenvalues --- 0.34782 0.35588 0.36281 0.36364 0.36465 Eigenvalues --- 0.37061 0.37340 0.42872 0.49645 0.52184 Eigenvalues --- 0.62478 0.73175 0.875081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 R26 R22 D17 1 0.51701 0.49445 -0.13438 0.12881 0.12736 D2 D1 D15 R1 R4 1 -0.12649 -0.12529 0.12425 -0.12223 0.12215 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04228 -0.12223 0.00295 -0.05479 2 R2 0.01736 -0.01706 0.00010 0.00030 3 R3 0.00412 -0.00090 -0.00058 0.00099 4 R4 -0.03406 0.12215 -0.00138 0.00146 5 R5 0.00029 0.00037 0.00016 0.00365 6 R6 0.04623 -0.12184 -0.00123 0.00452 7 R7 0.00031 0.00055 0.00015 0.00537 8 R8 0.02561 -0.01202 0.00014 0.00618 9 R9 0.00424 -0.00173 -0.00048 0.00751 10 R10 0.01595 0.00593 -0.00062 0.00891 11 R11 -0.00534 0.00098 0.00054 0.01137 12 R12 -0.00463 0.00511 0.00096 0.01302 13 R13 -0.00375 0.00177 -0.00125 0.01444 14 R14 -0.00546 0.00871 -0.00169 0.01603 15 R15 -0.05860 0.06856 -0.00145 0.01791 16 R16 -0.13715 0.03657 0.00192 0.01962 17 R17 0.08731 0.01564 0.00232 0.02036 18 R18 -0.06526 0.06286 -0.00064 0.02133 19 R19 0.03132 0.01533 0.00038 0.02140 20 R20 -0.06257 0.01370 0.00262 0.02369 21 R21 0.00827 0.03474 0.00201 0.02440 22 R22 -0.11400 0.12881 -0.00019 0.02614 23 R23 0.12207 -0.02319 0.00105 0.02816 24 R24 0.14219 -0.01626 0.00162 0.03301 25 R25 0.00398 0.00792 0.00054 0.03422 26 R26 0.05351 -0.13438 0.00102 0.03527 27 R27 0.00792 -0.00548 -0.00071 0.03740 28 R28 0.01052 0.00400 0.00215 0.03946 29 R29 -0.02152 -0.00424 -0.00135 0.04222 30 R30 0.00200 0.00006 -0.00166 0.04507 31 R31 -0.00471 0.00916 0.00003 0.05593 32 R32 -0.01335 -0.00398 -0.00057 0.05991 33 R33 0.00794 -0.00486 -0.00014 0.07463 34 R34 -0.36676 0.49445 0.00168 0.08102 35 R35 -0.37267 0.51701 0.00024 0.09798 36 A1 -0.03237 0.04049 0.00027 0.09882 37 A2 -0.01127 0.01894 0.00000 0.10956 38 A3 -0.01022 0.00064 -0.00002 0.11164 39 A4 -0.01199 0.01474 -0.00013 0.12990 40 A5 0.00595 0.02298 0.00021 0.16107 41 A6 0.00880 -0.03749 0.00003 0.17605 42 A7 -0.00794 0.01742 0.00027 0.21177 43 A8 0.00683 -0.03926 -0.00074 0.22462 44 A9 0.00403 0.02186 -0.00006 0.25860 45 A10 -0.03161 0.03944 -0.00015 0.25925 46 A11 -0.01349 0.01552 0.00045 0.28245 47 A12 -0.00600 0.00443 -0.00029 0.28878 48 A13 -0.01795 0.01405 0.00103 0.30415 49 A14 0.00673 -0.02617 0.00006 0.32662 50 A15 0.00185 0.02073 -0.00032 0.33600 51 A16 0.00602 -0.00358 -0.00017 0.34782 52 A17 -0.00588 -0.01537 0.00014 0.35588 53 A18 0.01206 0.00896 -0.00002 0.36281 54 A19 -0.00988 0.02006 0.00046 0.36364 55 A20 0.00171 -0.03141 -0.00002 0.36465 56 A21 -0.00255 0.01913 0.00016 0.37061 57 A22 -0.00327 -0.00502 0.00003 0.37340 58 A23 0.00565 -0.01026 -0.00024 0.42872 59 A24 0.00943 0.00735 0.00052 0.49645 60 A25 -0.02755 0.05703 0.00001 0.52184 61 A26 -0.01684 0.05388 -0.00149 0.62478 62 A27 -0.04677 0.04806 0.00097 0.73175 63 A28 0.00968 -0.00228 0.00066 0.87508 64 A29 -0.06544 0.07519 0.000001000.00000 65 A30 -0.04745 0.05452 0.000001000.00000 66 A31 -0.05233 0.05874 0.000001000.00000 67 A32 -0.05243 0.06127 0.000001000.00000 68 A33 -0.06400 0.07318 0.000001000.00000 69 A34 -0.04028 0.04078 0.000001000.00000 70 A35 -0.06327 0.04834 0.000001000.00000 71 A36 0.01007 -0.01087 0.000001000.00000 72 A37 0.01717 -0.02174 0.000001000.00000 73 A38 -0.01713 0.00421 0.000001000.00000 74 A39 -0.00065 -0.02195 0.000001000.00000 75 A40 0.00069 -0.00381 0.000001000.00000 76 A41 0.00679 -0.01820 0.000001000.00000 77 A42 -0.01132 -0.00027 0.000001000.00000 78 A43 0.01412 -0.01752 0.000001000.00000 79 A44 -0.01947 0.00673 0.000001000.00000 80 A45 0.00023 0.00282 0.000001000.00000 81 A46 -0.01823 0.00337 0.000001000.00000 82 A47 -0.01248 -0.01408 0.000001000.00000 83 A48 -0.01013 -0.00878 0.000001000.00000 84 A49 -0.02482 0.00849 0.000001000.00000 85 A50 0.07305 -0.08159 0.000001000.00000 86 A51 -0.00951 0.02141 0.000001000.00000 87 A52 0.02069 0.03309 0.000001000.00000 88 A53 -0.07280 -0.00439 0.000001000.00000 89 A54 -0.00126 -0.01109 0.000001000.00000 90 A55 -0.04715 0.03982 0.000001000.00000 91 A56 -0.00315 -0.01777 0.000001000.00000 92 A57 -0.02470 0.01081 0.000001000.00000 93 A58 0.02790 0.00665 0.000001000.00000 94 A59 0.01895 -0.01246 0.000001000.00000 95 A60 0.03720 -0.00208 0.000001000.00000 96 A61 0.00904 -0.00673 0.000001000.00000 97 A62 -0.00188 -0.01886 0.000001000.00000 98 A63 0.03350 0.01205 0.000001000.00000 99 A64 -0.03158 0.00661 0.000001000.00000 100 A65 0.06888 -0.08188 0.000001000.00000 101 A66 -0.00128 0.02403 0.000001000.00000 102 A67 -0.02948 0.03779 0.000001000.00000 103 A68 -0.02677 -0.00894 0.000001000.00000 104 A69 -0.01052 -0.00346 0.000001000.00000 105 A70 0.04461 -0.03583 0.000001000.00000 106 A71 0.03138 -0.06865 0.000001000.00000 107 A72 0.03974 -0.02421 0.000001000.00000 108 A73 0.04517 -0.04206 0.000001000.00000 109 A74 0.02711 -0.06827 0.000001000.00000 110 A75 0.04251 -0.02343 0.000001000.00000 111 A76 0.05480 -0.04973 0.000001000.00000 112 A77 0.01890 -0.01275 0.000001000.00000 113 A78 0.05717 -0.04196 0.000001000.00000 114 A79 0.01308 -0.00798 0.000001000.00000 115 A80 0.05775 -0.05157 0.000001000.00000 116 A81 0.05160 -0.05677 0.000001000.00000 117 D1 0.09353 -0.12529 0.000001000.00000 118 D2 0.11689 -0.12649 0.000001000.00000 119 D3 -0.03391 0.01393 0.000001000.00000 120 D4 -0.01055 0.01273 0.000001000.00000 121 D5 -0.09839 0.11922 0.000001000.00000 122 D6 -0.10805 0.10375 0.000001000.00000 123 D7 -0.09728 0.10568 0.000001000.00000 124 D8 0.02305 -0.01782 0.000001000.00000 125 D9 0.01340 -0.03330 0.000001000.00000 126 D10 0.02417 -0.03136 0.000001000.00000 127 D11 0.00776 -0.00150 0.000001000.00000 128 D12 0.03067 0.00069 0.000001000.00000 129 D13 -0.01526 -0.00526 0.000001000.00000 130 D14 0.00764 -0.00307 0.000001000.00000 131 D15 -0.09810 0.12425 0.000001000.00000 132 D16 0.02788 -0.02152 0.000001000.00000 133 D17 -0.12136 0.12736 0.000001000.00000 134 D18 0.00462 -0.01841 0.000001000.00000 135 D19 0.08115 -0.11765 0.000001000.00000 136 D20 0.07994 -0.10382 0.000001000.00000 137 D21 0.06096 -0.11067 0.000001000.00000 138 D22 -0.04123 0.02450 0.000001000.00000 139 D23 -0.04244 0.03833 0.000001000.00000 140 D24 -0.06141 0.03148 0.000001000.00000 141 D25 0.01228 -0.00233 0.000001000.00000 142 D26 0.01946 0.02780 0.000001000.00000 143 D27 0.00651 0.02789 0.000001000.00000 144 D28 0.01376 -0.02897 0.000001000.00000 145 D29 0.02094 0.00116 0.000001000.00000 146 D30 0.00800 0.00125 0.000001000.00000 147 D31 0.02857 -0.02869 0.000001000.00000 148 D32 0.03574 0.00145 0.000001000.00000 149 D33 0.02280 0.00154 0.000001000.00000 150 D34 0.05034 -0.04526 0.000001000.00000 151 D35 0.03909 -0.05093 0.000001000.00000 152 D36 0.04749 -0.03018 0.000001000.00000 153 D37 0.02380 -0.02267 0.000001000.00000 154 D38 0.01255 -0.02834 0.000001000.00000 155 D39 0.02095 -0.00758 0.000001000.00000 156 D40 0.03488 -0.02970 0.000001000.00000 157 D41 0.02363 -0.03537 0.000001000.00000 158 D42 0.03203 -0.01461 0.000001000.00000 159 D43 -0.00742 0.01900 0.000001000.00000 160 D44 -0.02296 0.03853 0.000001000.00000 161 D45 -0.02397 0.05000 0.000001000.00000 162 D46 -0.01951 0.03825 0.000001000.00000 163 D47 -0.02887 0.05651 0.000001000.00000 164 D48 -0.04470 0.04645 0.000001000.00000 165 D49 0.00611 0.01342 0.000001000.00000 166 D50 0.00281 -0.01147 0.000001000.00000 167 D51 -0.01273 0.00807 0.000001000.00000 168 D52 -0.01374 0.01954 0.000001000.00000 169 D53 -0.00928 0.00779 0.000001000.00000 170 D54 -0.01864 0.02605 0.000001000.00000 171 D55 -0.03447 0.01598 0.000001000.00000 172 D56 0.01634 -0.01705 0.000001000.00000 173 D57 -0.00162 -0.00418 0.000001000.00000 174 D58 -0.01716 0.01536 0.000001000.00000 175 D59 -0.01818 0.02683 0.000001000.00000 176 D60 -0.01371 0.01508 0.000001000.00000 177 D61 -0.02307 0.03334 0.000001000.00000 178 D62 -0.03890 0.02327 0.000001000.00000 179 D63 0.01191 -0.00975 0.000001000.00000 180 D64 -0.01478 -0.00590 0.000001000.00000 181 D65 -0.01474 -0.02798 0.000001000.00000 182 D66 -0.02498 0.02407 0.000001000.00000 183 D67 -0.01384 0.02601 0.000001000.00000 184 D68 0.02687 0.00688 0.000001000.00000 185 D69 0.03801 0.00883 0.000001000.00000 186 D70 -0.00416 -0.02627 0.000001000.00000 187 D71 0.02629 0.00645 0.000001000.00000 188 D72 -0.17247 -0.00298 0.000001000.00000 189 D73 -0.19236 0.03596 0.000001000.00000 190 D74 -0.19004 0.02427 0.000001000.00000 191 D75 -0.23149 0.05608 0.000001000.00000 192 D76 -0.19729 0.01255 0.000001000.00000 193 D77 0.03235 -0.03077 0.000001000.00000 194 D78 0.00695 0.00147 0.000001000.00000 195 D79 -0.00774 0.01033 0.000001000.00000 196 D80 -0.01039 -0.00519 0.000001000.00000 197 D81 0.01563 -0.02136 0.000001000.00000 198 D82 -0.01388 0.02920 0.000001000.00000 199 D83 -0.00282 -0.00047 0.000001000.00000 200 D84 0.03283 0.00579 0.000001000.00000 201 D85 -0.02803 -0.00328 0.000001000.00000 202 D86 -0.05928 0.04095 0.000001000.00000 203 D87 -0.05727 0.03253 0.000001000.00000 204 D88 -0.04324 0.02284 0.000001000.00000 205 D89 -0.06134 0.03878 0.000001000.00000 206 D90 -0.04330 0.00608 0.000001000.00000 207 D91 0.05190 -0.03686 0.000001000.00000 208 D92 -0.03007 0.04925 0.000001000.00000 209 D93 0.04654 0.00801 0.000001000.00000 210 D94 0.01991 0.00862 0.000001000.00000 211 D95 -0.00168 0.02000 0.000001000.00000 212 D96 -0.00010 0.00119 0.000001000.00000 213 D97 -0.00913 0.01752 0.000001000.00000 214 D98 -0.06600 0.01982 0.000001000.00000 215 D99 -0.06343 0.00788 0.000001000.00000 216 D100 0.13744 -0.08243 0.000001000.00000 217 D101 0.08057 -0.08013 0.000001000.00000 218 D102 0.08313 -0.09208 0.000001000.00000 219 D103 -0.00065 0.00093 0.000001000.00000 220 D104 0.13429 -0.11445 0.000001000.00000 221 D105 -0.12500 0.12021 0.000001000.00000 222 D106 0.00994 0.00482 0.000001000.00000 223 D107 0.10855 -0.03382 0.000001000.00000 224 D108 0.10756 -0.02455 0.000001000.00000 225 D109 -0.07428 0.04766 0.000001000.00000 226 D110 -0.07218 0.03632 0.000001000.00000 227 D111 -0.10885 0.03423 0.000001000.00000 228 D112 -0.10675 0.02289 0.000001000.00000 229 D113 0.06724 -0.02129 0.000001000.00000 230 D114 -0.06141 0.10179 0.000001000.00000 231 D115 0.06371 -0.00695 0.000001000.00000 232 D116 -0.06494 0.11614 0.000001000.00000 233 D117 0.03748 -0.03280 0.000001000.00000 234 D118 0.06084 -0.03400 0.000001000.00000 235 D119 -0.03709 0.04859 0.000001000.00000 236 D120 -0.04674 0.03312 0.000001000.00000 237 D121 -0.03597 0.03506 0.000001000.00000 238 D122 -0.01284 0.00104 0.000001000.00000 239 D123 0.01304 0.00401 0.000001000.00000 240 D124 -0.00268 -0.01704 0.000001000.00000 241 D125 0.00239 -0.01838 0.000001000.00000 242 D126 0.02828 -0.01540 0.000001000.00000 243 D127 0.01255 -0.03645 0.000001000.00000 244 D128 -0.00955 0.00960 0.000001000.00000 245 D129 0.01633 0.01258 0.000001000.00000 246 D130 0.00060 -0.00847 0.000001000.00000 247 D131 -0.04682 0.02870 0.000001000.00000 248 D132 -0.07008 0.03182 0.000001000.00000 249 D133 0.02164 -0.03987 0.000001000.00000 250 D134 0.02043 -0.02604 0.000001000.00000 251 D135 0.00145 -0.03289 0.000001000.00000 252 D136 -0.01030 0.00153 0.000001000.00000 253 D137 0.00767 0.00068 0.000001000.00000 254 D138 -0.04647 -0.02060 0.000001000.00000 255 D139 -0.02572 0.01858 0.000001000.00000 256 D140 -0.00774 0.01773 0.000001000.00000 257 D141 -0.06189 -0.00355 0.000001000.00000 258 D142 -0.01079 -0.00322 0.000001000.00000 259 D143 0.00719 -0.00407 0.000001000.00000 260 D144 -0.04696 -0.02535 0.000001000.00000 261 D145 -0.02615 -0.00727 0.000001000.00000 262 D146 -0.02359 -0.01921 0.000001000.00000 263 D147 0.00367 0.00197 0.000001000.00000 264 D148 -0.06622 0.05331 0.000001000.00000 265 D149 0.06872 -0.06208 0.000001000.00000 266 D150 0.06924 -0.05040 0.000001000.00000 267 D151 -0.05512 0.06887 0.000001000.00000 268 D152 0.03050 0.00064 0.000001000.00000 269 D153 0.02697 0.01499 0.000001000.00000 RFO step: Lambda0=1.581503358D-04 Lambda=-2.54189051D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.01055583 RMS(Int)= 0.00018602 Iteration 2 RMS(Cart)= 0.00010966 RMS(Int)= 0.00010240 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63589 -0.00126 0.00000 -0.00009 -0.00009 2.63580 R2 2.82168 -0.00092 0.00000 -0.00371 -0.00357 2.81811 R3 2.08308 0.00005 0.00000 -0.00008 -0.00008 2.08300 R4 2.64229 0.00025 0.00000 -0.00168 -0.00173 2.64055 R5 2.07715 0.00001 0.00000 0.00029 0.00029 2.07744 R6 2.63523 -0.00134 0.00000 0.00029 0.00024 2.63547 R7 2.07703 -0.00001 0.00000 0.00029 0.00029 2.07732 R8 2.81825 -0.00115 0.00000 -0.00204 -0.00203 2.81622 R9 2.08240 -0.00010 0.00000 0.00012 0.00012 2.08252 R10 2.88075 -0.00037 0.00000 -0.00249 -0.00243 2.87832 R11 2.13022 0.00000 0.00000 -0.00056 -0.00056 2.12966 R12 2.12160 0.00010 0.00000 0.00025 0.00033 2.12193 R13 2.12193 -0.00023 0.00000 0.00336 0.00336 2.12529 R14 2.12441 -0.00016 0.00000 -0.00072 -0.00071 2.12370 R15 4.89647 -0.00070 0.00000 -0.10093 -0.10087 4.79560 R16 5.52518 -0.00033 0.00000 -0.07917 -0.07909 5.44609 R17 5.47581 -0.00050 0.00000 -0.12290 -0.12279 5.35302 R18 6.47231 -0.00097 0.00000 -0.02854 -0.02858 6.44373 R19 6.35129 -0.00074 0.00000 -0.03640 -0.03634 6.31495 R20 5.28898 -0.00024 0.00000 -0.02963 -0.02948 5.25950 R21 4.72502 -0.00066 0.00000 -0.05681 -0.05680 4.66823 R22 5.55279 -0.00056 0.00000 -0.04034 -0.04037 5.51241 R23 7.98490 -0.00042 0.00000 -0.04650 -0.04662 7.93828 R24 5.32846 -0.00046 0.00000 -0.07605 -0.07607 5.25240 R25 2.81029 0.00025 0.00000 0.00106 0.00091 2.81120 R26 2.66080 -0.00120 0.00000 0.00216 0.00212 2.66292 R27 2.06400 -0.00003 0.00000 0.00053 0.00053 2.06453 R28 2.66522 -0.00007 0.00000 -0.00065 -0.00086 2.66435 R29 2.30545 0.00059 0.00000 0.00056 0.00033 2.30577 R30 2.66451 0.00000 0.00000 -0.00042 -0.00039 2.66412 R31 2.80993 0.00030 0.00000 0.00098 0.00098 2.81091 R32 2.30567 0.00054 0.00000 0.00044 0.00038 2.30605 R33 2.06389 -0.00003 0.00000 0.00049 0.00049 2.06438 R34 4.13294 0.00093 0.00000 -0.01858 -0.01863 4.11432 R35 4.13854 0.00117 0.00000 -0.01928 -0.01920 4.11934 A1 2.07571 0.00077 0.00000 0.00734 0.00718 2.08289 A2 2.09671 -0.00013 0.00000 0.00362 0.00345 2.10016 A3 2.01358 0.00025 0.00000 0.00464 0.00429 2.01787 A4 2.05773 -0.00004 0.00000 0.00198 0.00194 2.05967 A5 2.11238 -0.00007 0.00000 -0.00264 -0.00268 2.10970 A6 2.10476 0.00006 0.00000 -0.00148 -0.00153 2.10323 A7 2.05743 0.00000 0.00000 0.00153 0.00146 2.05888 A8 2.10386 0.00003 0.00000 -0.00098 -0.00098 2.10288 A9 2.11261 -0.00009 0.00000 -0.00224 -0.00224 2.11037 A10 2.07138 0.00071 0.00000 0.00687 0.00685 2.07823 A11 2.09829 0.00002 0.00000 0.00317 0.00313 2.10142 A12 2.02526 -0.00017 0.00000 -0.00081 -0.00101 2.02425 A13 1.98631 -0.00015 0.00000 -0.00285 -0.00281 1.98350 A14 1.87353 -0.00076 0.00000 -0.00303 -0.00298 1.87055 A15 1.92512 0.00061 0.00000 0.00239 0.00229 1.92741 A16 1.88554 0.00080 0.00000 0.00980 0.00973 1.89527 A17 1.93755 -0.00048 0.00000 -0.00761 -0.00749 1.93006 A18 1.84900 -0.00001 0.00000 0.00205 0.00199 1.85099 A19 1.96734 0.00019 0.00000 0.00708 0.00688 1.97422 A20 1.89720 -0.00102 0.00000 -0.01425 -0.01425 1.88295 A21 1.90372 0.00101 0.00000 0.01390 0.01376 1.91747 A22 1.93249 -0.00068 0.00000 -0.01454 -0.01455 1.91794 A23 1.90164 0.00044 0.00000 0.00984 0.00963 1.91127 A24 1.85810 0.00008 0.00000 -0.00210 -0.00198 1.85613 A25 1.80759 0.00005 0.00000 0.01376 0.01369 1.82128 A26 1.88324 0.00024 0.00000 0.01771 0.01763 1.90087 A27 2.13131 0.00010 0.00000 0.01764 0.01755 2.14886 A28 0.78848 0.00009 0.00000 0.01482 0.01498 0.80346 A29 1.25292 -0.00056 0.00000 -0.01727 -0.01720 1.23573 A30 1.59319 -0.00048 0.00000 -0.01781 -0.01774 1.57545 A31 1.99320 -0.00043 0.00000 -0.01437 -0.01434 1.97886 A32 1.87970 -0.00044 0.00000 -0.00903 -0.00901 1.87069 A33 1.34935 -0.00056 0.00000 -0.01332 -0.01328 1.33607 A34 1.63702 -0.00040 0.00000 -0.01856 -0.01846 1.61856 A35 2.17746 -0.00020 0.00000 0.00093 0.00102 2.17848 A36 0.75237 0.00013 0.00000 0.00409 0.00407 0.75644 A37 0.74773 0.00004 0.00000 0.00436 0.00436 0.75209 A38 0.63321 0.00019 0.00000 0.00465 0.00463 0.63784 A39 1.19031 0.00019 0.00000 0.01146 0.01153 1.20184 A40 0.74525 0.00005 0.00000 0.00539 0.00537 0.75062 A41 0.74550 0.00000 0.00000 0.00538 0.00538 0.75088 A42 1.15576 0.00017 0.00000 0.01186 0.01190 1.16765 A43 0.84597 0.00009 0.00000 0.00623 0.00625 0.85223 A44 0.50613 0.00008 0.00000 0.00478 0.00474 0.51087 A45 0.81843 0.00009 0.00000 0.00839 0.00843 0.82686 A46 0.93747 0.00011 0.00000 0.00817 0.00814 0.94561 A47 0.97209 0.00008 0.00000 0.00807 0.00805 0.98015 A48 0.89778 0.00031 0.00000 0.01041 0.01052 0.90829 A49 1.31113 0.00020 0.00000 0.01381 0.01382 1.32495 A50 2.66696 0.00032 0.00000 0.02678 0.02677 2.69373 A51 1.86728 0.00014 0.00000 -0.00017 -0.00017 1.86712 A52 2.11327 -0.00025 0.00000 -0.00831 -0.00852 2.10476 A53 2.20182 -0.00004 0.00000 -0.00062 -0.00060 2.20122 A54 0.74962 0.00000 0.00000 0.00593 0.00596 0.75558 A55 1.58080 -0.00006 0.00000 0.00718 0.00720 1.58800 A56 1.90258 -0.00004 0.00000 0.00042 0.00045 1.90303 A57 2.35089 0.00025 0.00000 0.00118 0.00117 2.35205 A58 2.02928 -0.00021 0.00000 -0.00141 -0.00144 2.02784 A59 0.82374 -0.00006 0.00000 0.00925 0.00933 0.83307 A60 1.76354 -0.00023 0.00000 -0.00285 -0.00281 1.76073 A61 1.88223 -0.00015 0.00000 0.00078 0.00073 1.88296 A62 1.90195 -0.00008 0.00000 0.00067 0.00061 1.90256 A63 2.02878 -0.00021 0.00000 -0.00120 -0.00117 2.02761 A64 2.35233 0.00029 0.00000 0.00058 0.00061 2.35294 A65 2.20411 0.00019 0.00000 0.01608 0.01589 2.22000 A66 1.86904 0.00014 0.00000 -0.00072 -0.00077 1.86827 A67 2.20010 -0.00009 0.00000 -0.00138 -0.00166 2.19845 A68 2.11939 -0.00017 0.00000 -0.00820 -0.00812 2.11127 A69 0.54111 -0.00007 0.00000 -0.00067 -0.00079 0.54032 A70 1.61372 -0.00038 0.00000 0.00038 0.00044 1.61416 A71 1.79218 -0.00092 0.00000 -0.02258 -0.02249 1.76969 A72 1.72312 -0.00065 0.00000 -0.01169 -0.01172 1.71140 A73 1.61652 -0.00044 0.00000 -0.00040 -0.00041 1.61611 A74 1.78523 -0.00048 0.00000 -0.01633 -0.01631 1.76892 A75 1.70696 -0.00035 0.00000 -0.00410 -0.00406 1.70290 A76 1.76440 -0.00001 0.00000 -0.00455 -0.00460 1.75980 A77 1.86464 0.00001 0.00000 0.00587 0.00589 1.87053 A78 1.52461 0.00026 0.00000 0.01560 0.01556 1.54017 A79 1.87754 -0.00013 0.00000 -0.00187 -0.00195 1.87559 A80 1.73344 0.00017 0.00000 0.00556 0.00560 1.73904 A81 1.52756 0.00020 0.00000 0.01689 0.01695 1.54451 D1 0.65904 -0.00164 0.00000 -0.02831 -0.02830 0.63074 D2 -2.61997 -0.00214 0.00000 -0.04600 -0.04599 -2.66595 D3 -2.96290 0.00049 0.00000 0.00902 0.00903 -2.95387 D4 0.04128 0.00000 0.00000 -0.00867 -0.00866 0.03262 D5 -0.61144 0.00177 0.00000 0.02545 0.02553 -0.58591 D6 1.53783 0.00030 0.00000 0.00137 0.00144 1.53928 D7 -2.72607 0.00038 0.00000 -0.00138 -0.00138 -2.72745 D8 2.98831 -0.00015 0.00000 -0.00983 -0.00982 2.97849 D9 -1.14560 -0.00162 0.00000 -0.03391 -0.03390 -1.17951 D10 0.87368 -0.00154 0.00000 -0.03666 -0.03673 0.83695 D11 -0.02296 0.00021 0.00000 0.00871 0.00870 -0.01426 D12 2.97411 -0.00025 0.00000 -0.00449 -0.00449 2.96962 D13 -3.02776 0.00072 0.00000 0.02642 0.02641 -3.00135 D14 -0.03069 0.00025 0.00000 0.01322 0.01322 -0.01747 D15 -0.62424 0.00079 0.00000 0.00866 0.00870 -0.61554 D16 2.97346 -0.00054 0.00000 -0.01363 -0.01360 2.95986 D17 2.66264 0.00124 0.00000 0.02182 0.02184 2.68448 D18 -0.02284 -0.00009 0.00000 -0.00047 -0.00047 -0.02331 D19 0.61574 -0.00048 0.00000 -0.00933 -0.00934 0.60640 D20 -1.46977 -0.00086 0.00000 -0.01779 -0.01776 -1.48753 D21 2.80663 -0.00075 0.00000 -0.01977 -0.01965 2.78698 D22 -2.96324 0.00083 0.00000 0.01296 0.01295 -2.95030 D23 1.23443 0.00045 0.00000 0.00451 0.00453 1.23896 D24 -0.77236 0.00056 0.00000 0.00252 0.00264 -0.76972 D25 -0.01066 -0.00072 0.00000 -0.00699 -0.00699 -0.01766 D26 -2.14015 0.00096 0.00000 0.01708 0.01707 -2.12308 D27 2.10515 0.00099 0.00000 0.02213 0.02217 2.12732 D28 2.06802 -0.00122 0.00000 -0.00582 -0.00580 2.06221 D29 -0.06147 0.00046 0.00000 0.01824 0.01826 -0.04321 D30 -2.09936 0.00049 0.00000 0.02329 0.02336 -2.07599 D31 -2.19494 -0.00103 0.00000 -0.00181 -0.00187 -2.19682 D32 1.95876 0.00065 0.00000 0.02226 0.02219 1.98095 D33 -0.07913 0.00068 0.00000 0.02731 0.02729 -0.05184 D34 -0.76292 -0.00015 0.00000 0.00225 0.00224 -0.76068 D35 -1.28040 -0.00016 0.00000 -0.00771 -0.00790 -1.28830 D36 -0.44634 0.00007 0.00000 0.01735 0.01772 -0.42862 D37 1.45533 -0.00025 0.00000 -0.00540 -0.00532 1.45001 D38 0.93785 -0.00026 0.00000 -0.01537 -0.01546 0.92239 D39 1.77192 -0.00003 0.00000 0.00970 0.01016 1.78207 D40 -2.78513 0.00045 0.00000 0.00350 0.00351 -2.78162 D41 2.98057 0.00043 0.00000 -0.00647 -0.00663 2.97394 D42 -2.46855 0.00066 0.00000 0.01860 0.01899 -2.44956 D43 1.09032 0.00063 0.00000 0.01808 0.01815 1.10846 D44 1.37622 0.00072 0.00000 0.02333 0.02340 1.39963 D45 1.22808 0.00068 0.00000 0.02510 0.02512 1.25320 D46 0.67566 0.00074 0.00000 0.02262 0.02266 0.69831 D47 0.66624 0.00071 0.00000 0.01492 0.01494 0.68118 D48 1.60116 0.00079 0.00000 0.02622 0.02631 1.62747 D49 0.30084 0.00080 0.00000 0.02246 0.02254 0.32337 D50 -1.06389 -0.00053 0.00000 -0.00587 -0.00594 -1.06983 D51 -0.77798 -0.00045 0.00000 -0.00062 -0.00068 -0.77866 D52 -0.92613 -0.00049 0.00000 0.00115 0.00104 -0.92509 D53 -1.47855 -0.00043 0.00000 -0.00133 -0.00143 -1.47998 D54 -1.48797 -0.00045 0.00000 -0.00903 -0.00915 -1.49711 D55 -0.55304 -0.00037 0.00000 0.00227 0.00223 -0.55081 D56 -1.85337 -0.00037 0.00000 -0.00148 -0.00155 -1.85491 D57 3.13455 -0.00001 0.00000 0.00728 0.00730 -3.14134 D58 -2.86273 0.00008 0.00000 0.01253 0.01256 -2.85018 D59 -3.01088 0.00003 0.00000 0.01430 0.01427 -2.99661 D60 2.71989 0.00010 0.00000 0.01182 0.01181 2.73169 D61 2.71047 0.00007 0.00000 0.00413 0.00409 2.71456 D62 -2.63779 0.00015 0.00000 0.01543 0.01547 -2.62233 D63 2.34507 0.00016 0.00000 0.01167 0.01169 2.35676 D64 -1.18309 -0.00030 0.00000 -0.00652 -0.00640 -1.18949 D65 0.11259 -0.00044 0.00000 -0.01044 -0.01031 0.10228 D66 -0.95728 -0.00023 0.00000 0.00321 0.00348 -0.95380 D67 -0.32858 -0.00026 0.00000 -0.00136 -0.00113 -0.32972 D68 -3.01354 -0.00012 0.00000 -0.00258 -0.00263 -3.01617 D69 -2.38484 -0.00016 0.00000 -0.00716 -0.00725 -2.39209 D70 -1.33764 -0.00045 0.00000 -0.02158 -0.02193 -1.35956 D71 0.12078 -0.00011 0.00000 -0.00123 -0.00127 0.11951 D72 0.14746 0.00007 0.00000 -0.01610 -0.01614 0.13132 D73 -2.80980 0.00014 0.00000 -0.00626 -0.00636 -2.81616 D74 2.68929 0.00017 0.00000 -0.00780 -0.00790 2.68139 D75 -2.02495 0.00013 0.00000 -0.00236 -0.00252 -2.02747 D76 2.60979 0.00015 0.00000 -0.00836 -0.00843 2.60136 D77 1.10366 0.00015 0.00000 0.00105 0.00123 1.10489 D78 3.11246 0.00001 0.00000 0.00556 0.00563 3.11809 D79 2.31887 -0.00016 0.00000 0.00363 0.00363 2.32251 D80 -2.94848 0.00012 0.00000 0.00801 0.00813 -2.94035 D81 0.97684 0.00006 0.00000 -0.00907 -0.00896 0.96788 D82 1.16890 0.00006 0.00000 -0.00118 -0.00124 1.16766 D83 1.74423 -0.00020 0.00000 -0.00170 -0.00176 1.74247 D84 0.12848 -0.00014 0.00000 -0.00395 -0.00399 0.12450 D85 2.99820 0.00014 0.00000 0.00441 0.00444 3.00264 D86 -1.27667 -0.00039 0.00000 -0.03625 -0.03638 -1.31305 D87 -3.12886 -0.00032 0.00000 -0.02118 -0.02139 3.13294 D88 2.57130 -0.00035 0.00000 -0.02166 -0.02182 2.54948 D89 -3.08542 -0.00028 0.00000 -0.01948 -0.01968 -3.10510 D90 1.48007 -0.00026 0.00000 -0.02464 -0.02479 1.45528 D91 0.94086 0.00014 0.00000 -0.00172 -0.00165 0.93922 D92 1.84330 -0.00007 0.00000 0.00146 0.00133 1.84463 D93 -2.95638 -0.00018 0.00000 -0.00240 -0.00246 -2.95884 D94 2.84721 -0.00013 0.00000 -0.00057 -0.00064 2.84657 D95 2.19465 -0.00024 0.00000 -0.00221 -0.00235 2.19230 D96 3.12253 0.00002 0.00000 0.00295 0.00296 3.12549 D97 -1.58940 0.00000 0.00000 0.00435 0.00435 -1.58505 D98 -0.03750 0.00012 0.00000 0.01111 0.01110 -0.02640 D99 3.06982 0.00014 0.00000 0.01874 0.01877 3.08858 D100 1.99289 0.00030 0.00000 0.02271 0.02255 2.01544 D101 -2.73839 0.00042 0.00000 0.02946 0.02930 -2.70909 D102 0.36893 0.00043 0.00000 0.03710 0.03696 0.40589 D103 0.00522 0.00001 0.00000 -0.00176 -0.00176 0.00346 D104 -2.68229 0.00031 0.00000 0.02357 0.02346 -2.65883 D105 2.67728 -0.00037 0.00000 -0.02382 -0.02383 2.65345 D106 -0.01023 -0.00007 0.00000 0.00151 0.00139 -0.00884 D107 0.05539 -0.00022 0.00000 -0.01616 -0.01616 0.03923 D108 -3.05903 -0.00024 0.00000 -0.02226 -0.02227 -3.08131 D109 1.07037 0.00000 0.00000 0.00187 0.00182 1.07219 D110 -2.08576 -0.00001 0.00000 0.00499 0.00496 -2.08080 D111 -0.05210 0.00023 0.00000 0.01504 0.01505 -0.03706 D112 3.07495 0.00022 0.00000 0.01816 0.01819 3.09313 D113 0.02868 -0.00014 0.00000 -0.00814 -0.00814 0.02055 D114 2.74168 -0.00041 0.00000 -0.03001 -0.02992 2.71176 D115 -3.09453 -0.00013 0.00000 -0.01205 -0.01208 -3.10662 D116 -0.38154 -0.00039 0.00000 -0.03393 -0.03387 -0.41541 D117 -1.19019 -0.00051 0.00000 -0.00382 -0.00385 -1.19404 D118 1.81398 -0.00100 0.00000 -0.02151 -0.02154 1.79245 D119 1.13491 0.00102 0.00000 0.01472 0.01475 1.14966 D120 -2.99901 -0.00045 0.00000 -0.00936 -0.00933 -3.00834 D121 -0.97972 -0.00037 0.00000 -0.01212 -0.01215 -0.99188 D122 1.06148 0.00009 0.00000 -0.00718 -0.00716 1.05432 D123 3.00519 0.00027 0.00000 -0.00628 -0.00633 2.99886 D124 -1.15817 0.00013 0.00000 -0.01153 -0.01129 -1.16946 D125 -1.03980 -0.00044 0.00000 -0.01083 -0.01078 -1.05058 D126 0.90390 -0.00026 0.00000 -0.00992 -0.00995 0.89396 D127 3.02373 -0.00039 0.00000 -0.01517 -0.01491 3.00882 D128 -3.10996 -0.00022 0.00000 -0.00508 -0.00518 -3.11514 D129 -1.16626 -0.00003 0.00000 -0.00417 -0.00435 -1.17061 D130 0.95357 -0.00017 0.00000 -0.00942 -0.00931 0.94426 D131 1.21770 0.00012 0.00000 -0.00910 -0.00910 1.20861 D132 -1.77860 0.00058 0.00000 0.00406 0.00404 -1.77456 D133 -1.12837 0.00010 0.00000 -0.00134 -0.00125 -1.12962 D134 3.06930 -0.00029 0.00000 -0.00980 -0.00967 3.05963 D135 1.06251 -0.00018 0.00000 -0.01178 -0.01156 1.05096 D136 -2.97395 -0.00045 0.00000 -0.00251 -0.00254 -2.97649 D137 -1.02373 -0.00030 0.00000 -0.00258 -0.00265 -1.02638 D138 1.19441 -0.00025 0.00000 0.00314 0.00333 1.19774 D139 -0.87764 0.00008 0.00000 0.00160 0.00160 -0.87604 D140 1.07258 0.00023 0.00000 0.00153 0.00150 1.07408 D141 -2.99246 0.00029 0.00000 0.00724 0.00747 -2.98499 D142 1.19758 -0.00034 0.00000 -0.00511 -0.00511 1.19247 D143 -3.13538 -0.00019 0.00000 -0.00518 -0.00521 -3.14059 D144 -0.91724 -0.00014 0.00000 0.00054 0.00076 -0.91648 D145 1.91070 0.00018 0.00000 0.01564 0.01564 1.92634 D146 -1.26516 0.00019 0.00000 0.02328 0.02330 -1.24186 D147 -0.02357 0.00015 0.00000 0.00618 0.00622 -0.01735 D148 -1.87303 -0.00004 0.00000 0.00098 0.00103 -1.87199 D149 1.72265 0.00026 0.00000 0.02631 0.02625 1.74890 D150 1.85468 0.00020 0.00000 0.00344 0.00343 1.85811 D151 -1.75644 -0.00018 0.00000 -0.01862 -0.01864 -1.77509 D152 -1.92173 -0.00011 0.00000 -0.00809 -0.00801 -1.92974 D153 1.23824 -0.00009 0.00000 -0.01201 -0.01195 1.22628 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.071543 0.001800 NO RMS Displacement 0.010557 0.001200 NO Predicted change in Energy=-1.108737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.109406 4.568212 -0.012726 2 6 0 6.334132 3.900859 0.000446 3 6 0 6.320150 2.503609 -0.001595 4 6 0 5.081891 1.861968 0.000880 5 6 0 3.951735 2.471877 0.756982 6 6 0 3.956712 3.994915 0.739969 7 1 0 5.069853 5.655536 -0.189286 8 1 0 7.277158 4.449704 -0.133750 9 1 0 7.249649 1.936808 -0.153799 10 1 0 5.016339 0.775621 -0.172340 11 1 0 4.040050 2.124204 1.825336 12 1 0 2.970199 2.076083 0.381760 13 1 0 4.000962 4.389168 1.792325 14 1 0 2.991276 4.368495 0.302551 15 6 0 4.633600 2.504643 -2.033277 16 6 0 3.205504 2.103258 -2.144886 17 8 0 2.403680 3.262349 -2.182891 18 6 0 3.259666 4.382132 -2.153107 19 6 0 4.666921 3.913382 -2.041426 20 8 0 2.616529 1.038057 -2.230055 21 8 0 2.720615 5.473993 -2.233182 22 1 0 5.495384 4.533471 -2.391465 23 1 0 5.426992 1.839646 -2.382374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394808 0.000000 3 C 2.393451 1.397321 0.000000 4 C 2.706417 2.392735 1.394630 0.000000 5 C 2.515407 2.879263 2.487134 1.490279 0.000000 6 C 1.491282 2.491559 2.891323 2.522250 1.523141 7 H 1.102276 2.171012 3.396045 3.798351 3.504469 8 H 2.174360 1.099335 2.172698 3.396130 3.970346 9 H 3.394824 2.172432 1.099272 2.174557 3.462955 10 H 3.797088 3.396107 2.171409 1.102022 2.207782 11 H 3.239625 3.427760 2.946265 2.117272 1.126968 12 H 3.307950 3.845940 3.398810 2.156423 1.122879 13 H 2.125773 2.982106 3.485988 3.280918 2.179533 14 H 2.150758 3.388899 3.827754 3.277858 2.173970 15 C 2.927000 2.996207 2.640489 2.179860 2.872552 16 C 3.774512 4.197872 3.801972 2.860657 3.018870 17 O 3.706190 4.541267 4.546699 3.728637 3.415285 18 C 2.835029 3.784409 4.186217 3.783040 3.549176 19 C 2.177203 2.636093 2.980190 2.924296 3.228082 20 O 4.857260 5.195319 4.564064 3.425480 3.572255 21 O 3.384847 4.530050 5.172989 4.859361 4.412419 22 H 2.410101 2.612458 3.242231 3.609878 4.067646 23 H 3.627832 3.278618 2.628058 2.408214 3.525855 6 7 8 9 10 6 C 0.000000 7 H 2.204600 0.000000 8 H 3.463464 2.515813 0.000000 9 H 3.984728 4.310651 2.513127 0.000000 10 H 3.509839 4.880238 4.314125 2.517215 0.000000 11 H 2.164377 4.193985 4.441266 3.775396 2.600485 12 H 2.187107 4.188929 4.944667 4.315080 2.486949 13 H 1.124653 2.583215 3.800906 4.511700 4.236580 14 H 1.123816 2.493765 4.308798 4.924946 4.151523 15 C 3.220246 3.676785 3.792079 3.270869 2.568870 16 C 3.530590 4.463053 5.111638 4.510791 2.988759 17 O 3.389937 4.100034 5.418448 5.418273 4.129421 18 C 3.000950 2.958872 4.496956 5.088890 4.473953 19 C 2.871794 2.574466 3.277225 3.760381 3.668940 20 O 4.400017 5.612900 6.144534 5.156005 3.172090 21 O 3.543337 3.119197 5.120437 6.111274 5.620687 22 H 3.530359 2.507928 2.877328 3.850618 4.390380 23 H 4.068899 4.415677 3.910477 2.880636 2.486973 11 12 13 14 15 11 H 0.000000 12 H 1.797446 0.000000 13 H 2.265542 2.898711 0.000000 14 H 2.907859 2.293876 1.799810 0.000000 15 C 3.922490 2.963607 4.311252 3.409877 0.000000 16 C 4.057039 2.537724 4.621662 3.341727 1.487623 17 O 4.476490 2.881944 4.429827 2.783209 2.359882 18 C 4.640609 3.439070 4.014474 2.470319 2.329596 19 C 4.306504 3.482293 3.920142 2.917044 1.409157 20 O 4.433095 2.832695 5.415361 4.200756 2.501633 21 O 5.425272 4.294882 4.361289 2.779448 3.537869 22 H 5.069909 4.483982 4.445022 3.681779 2.233184 23 H 4.439528 3.705695 5.095266 4.420024 1.092503 16 17 18 19 20 16 C 0.000000 17 O 1.409914 0.000000 18 C 2.279532 1.409791 0.000000 19 C 2.328732 2.359262 1.487470 0.000000 20 O 1.220163 2.234951 3.406227 3.536550 0.000000 21 O 3.406577 2.234804 1.220308 2.502077 4.437158 22 H 3.348176 3.349311 2.253475 1.092423 4.531200 23 H 2.249645 3.347282 3.348746 2.234801 2.926508 21 22 23 21 O 0.000000 22 H 2.934106 0.000000 23 H 4.533787 2.694708 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 1.369364 1.349365 0.126200 2 6 0 2.292755 0.702976 -0.695394 3 6 0 2.293656 -0.694278 -0.709155 4 6 0 1.382562 -1.356988 0.112863 5 6 0 1.045674 -0.770582 1.440857 6 6 0 1.024179 0.752388 1.448467 7 1 0 1.211794 2.436795 0.038560 8 1 0 2.897357 1.268574 -1.418646 9 1 0 2.886242 -1.244281 -1.453962 10 1 0 1.227612 -2.443343 0.011495 11 1 0 1.830711 -1.122474 2.168832 12 1 0 0.069534 -1.181054 1.814382 13 1 0 1.759087 1.141637 2.205594 14 1 0 0.011316 1.111778 1.776964 15 6 0 -0.319792 -0.711065 -1.085705 16 6 0 -1.450383 -1.136185 -0.217337 17 8 0 -2.081159 0.009224 0.309936 18 6 0 -1.436336 1.143293 -0.224482 19 6 0 -0.313283 0.698061 -1.092289 20 8 0 -1.934766 -2.210818 0.097837 21 8 0 -1.899785 2.226201 0.094382 22 1 0 0.060955 1.334102 -1.897761 23 1 0 0.040691 -1.360508 -1.886852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164725 0.8661719 0.6681257 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3041224557 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498176738678E-01 A.U. after 14 cycles Convg = 0.5949D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.64D-01 Max=4.91D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=3.65D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.37D-03 Max=1.22D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.07D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.15D-04 Max=5.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.71D-05 Max=1.08D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.38D-05 Max=1.46D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.12D-06 Max=2.06D-05 LinEq1: Iter= 8 NonCon= 52 RMS=2.92D-07 Max=2.11D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.23D-08 Max=4.97D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.88D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.44D-09 Max=7.93D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001783756 0.001124417 0.005032454 2 6 -0.000412798 0.000205912 0.000124595 3 6 -0.000498178 -0.000284901 0.000247150 4 6 0.001208240 -0.000113732 0.002682488 5 6 -0.000008053 0.000127670 0.000908280 6 6 -0.001509820 -0.001675637 -0.006468656 7 1 -0.000249303 -0.000138566 -0.001021967 8 1 -0.000093317 -0.000088338 -0.001095823 9 1 -0.000041870 0.000045138 -0.000424612 10 1 -0.000405255 0.000141266 -0.000554911 11 1 0.000176024 -0.000644051 -0.000222688 12 1 -0.000017215 0.000822823 -0.001689803 13 1 0.000792650 -0.000545825 0.000085961 14 1 -0.000456173 0.000592484 -0.000206642 15 6 0.000457879 0.001078987 0.000827920 16 6 0.000231944 0.000277216 0.000407854 17 8 0.000085641 -0.000034331 -0.000243951 18 6 0.000075418 -0.000171160 0.000228230 19 6 0.000407505 -0.000877151 0.001149174 20 8 -0.000417970 -0.000222457 0.001101846 21 8 -0.000242890 0.000113447 0.000643076 22 1 -0.000579814 0.000272838 -0.000874831 23 1 -0.000286402 -0.000006048 -0.000635142 ------------------------------------------------------------------- Cartesian Forces: Max 0.006468656 RMS 0.001226321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001001060 RMS 0.000234128 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05606 0.00031 0.00118 0.00174 0.00368 Eigenvalues --- 0.00453 0.00529 0.00604 0.00735 0.00891 Eigenvalues --- 0.01142 0.01285 0.01450 0.01599 0.01790 Eigenvalues --- 0.01971 0.02031 0.02137 0.02147 0.02371 Eigenvalues --- 0.02428 0.02611 0.02830 0.03315 0.03450 Eigenvalues --- 0.03551 0.03754 0.03954 0.04245 0.04520 Eigenvalues --- 0.05635 0.05985 0.07439 0.08117 0.09770 Eigenvalues --- 0.09843 0.10976 0.11149 0.13027 0.16068 Eigenvalues --- 0.17648 0.21141 0.22448 0.25817 0.25870 Eigenvalues --- 0.28279 0.28939 0.30439 0.32715 0.33464 Eigenvalues --- 0.34720 0.35593 0.36286 0.36349 0.36494 Eigenvalues --- 0.37042 0.37324 0.42723 0.49635 0.52255 Eigenvalues --- 0.62547 0.72921 0.872641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 R26 R22 D17 1 0.51967 0.49476 -0.13658 0.12661 0.12641 D2 D1 D15 R1 R6 1 -0.12513 -0.12441 0.12409 -0.12342 -0.12312 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04279 -0.12342 0.00124 -0.05606 2 R2 0.01765 -0.01642 0.00008 0.00031 3 R3 0.00413 -0.00113 -0.00034 0.00118 4 R4 -0.03337 0.12250 -0.00108 0.00174 5 R5 0.00023 0.00040 0.00010 0.00368 6 R6 0.04594 -0.12312 -0.00077 0.00453 7 R7 0.00026 0.00064 0.00010 0.00529 8 R8 0.02466 -0.01189 0.00005 0.00604 9 R9 0.00422 -0.00192 0.00027 0.00735 10 R10 0.01548 0.00647 -0.00037 0.00891 11 R11 -0.00524 0.00104 0.00025 0.01142 12 R12 -0.00573 0.00525 0.00056 0.01285 13 R13 -0.00435 0.00180 -0.00063 0.01450 14 R14 -0.00513 0.00877 -0.00086 0.01599 15 R15 -0.04087 0.06622 -0.00059 0.01790 16 R16 -0.12363 0.03556 0.00076 0.01971 17 R17 0.10909 0.01449 -0.00133 0.02031 18 R18 -0.05937 0.05952 -0.00014 0.02137 19 R19 0.03714 0.01388 0.00025 0.02147 20 R20 -0.05685 0.01294 0.00134 0.02371 21 R21 0.01863 0.03325 0.00068 0.02428 22 R22 -0.10562 0.12661 0.00001 0.02611 23 R23 0.13005 -0.02385 0.00040 0.02830 24 R24 0.15573 -0.01719 0.00065 0.03315 25 R25 0.00376 0.00724 -0.00027 0.03450 26 R26 0.05319 -0.13658 0.00040 0.03551 27 R27 0.00783 -0.00585 0.00032 0.03754 28 R28 0.00916 0.00451 0.00100 0.03954 29 R29 -0.02109 -0.00419 -0.00059 0.04245 30 R30 0.00152 0.00023 -0.00070 0.04520 31 R31 -0.00377 0.00836 0.00004 0.05635 32 R32 -0.01383 -0.00390 -0.00029 0.05985 33 R33 0.00785 -0.00510 -0.00004 0.07439 34 R34 -0.36353 0.49476 0.00070 0.08117 35 R35 -0.36913 0.51967 0.00010 0.09770 36 A1 -0.03193 0.03721 0.00010 0.09843 37 A2 -0.01073 0.01857 0.00000 0.10976 38 A3 -0.00902 -0.00059 0.00000 0.11149 39 A4 -0.01186 0.01460 -0.00004 0.13027 40 A5 0.00637 0.02306 0.00010 0.16068 41 A6 0.00901 -0.03729 -0.00001 0.17648 42 A7 -0.00857 0.01770 0.00011 0.21141 43 A8 0.00729 -0.03918 -0.00031 0.22448 44 A9 0.00479 0.02166 -0.00011 0.25817 45 A10 -0.03137 0.03693 0.00002 0.25870 46 A11 -0.01306 0.01494 0.00016 0.28279 47 A12 -0.00530 0.00419 0.00013 0.28939 48 A13 -0.01675 0.01418 0.00041 0.30439 49 A14 0.00738 -0.02706 0.00003 0.32715 50 A15 0.00047 0.02227 -0.00014 0.33464 51 A16 0.00431 -0.00364 -0.00009 0.34720 52 A17 -0.00467 -0.01545 0.00006 0.35593 53 A18 0.01181 0.00849 0.00002 0.36286 54 A19 -0.01085 0.01934 0.00019 0.36349 55 A20 0.00410 -0.03179 -0.00003 0.36494 56 A21 -0.00493 0.01983 0.00007 0.37042 57 A22 -0.00089 -0.00468 0.00001 0.37324 58 A23 0.00374 -0.01021 0.00001 0.42723 59 A24 0.01011 0.00661 0.00026 0.49635 60 A25 -0.02993 0.05696 0.00000 0.52255 61 A26 -0.01945 0.05400 -0.00047 0.62547 62 A27 -0.05012 0.04725 0.00062 0.72921 63 A28 0.00744 -0.00230 0.00028 0.87264 64 A29 -0.06243 0.07485 0.000001000.00000 65 A30 -0.04389 0.05354 0.000001000.00000 66 A31 -0.04953 0.05802 0.000001000.00000 67 A32 -0.05072 0.06102 0.000001000.00000 68 A33 -0.06181 0.07291 0.000001000.00000 69 A34 -0.03650 0.03965 0.000001000.00000 70 A35 -0.06356 0.04834 0.000001000.00000 71 A36 0.00947 -0.01083 0.000001000.00000 72 A37 0.01650 -0.02180 0.000001000.00000 73 A38 -0.01797 0.00433 0.000001000.00000 74 A39 -0.00275 -0.02203 0.000001000.00000 75 A40 -0.00044 -0.00354 0.000001000.00000 76 A41 0.00599 -0.01848 0.000001000.00000 77 A42 -0.01384 0.00010 0.000001000.00000 78 A43 0.01345 -0.01782 0.000001000.00000 79 A44 -0.02041 0.00674 0.000001000.00000 80 A45 -0.00150 0.00306 0.000001000.00000 81 A46 -0.01969 0.00346 0.000001000.00000 82 A47 -0.01367 -0.01445 0.000001000.00000 83 A48 -0.01179 -0.00890 0.000001000.00000 84 A49 -0.02747 0.00872 0.000001000.00000 85 A50 0.06899 -0.08128 0.000001000.00000 86 A51 -0.00925 0.02178 0.000001000.00000 87 A52 0.01681 0.03494 0.000001000.00000 88 A53 -0.06998 -0.00487 0.000001000.00000 89 A54 -0.00276 -0.01086 0.000001000.00000 90 A55 -0.04834 0.03986 0.000001000.00000 91 A56 -0.00203 -0.01856 0.000001000.00000 92 A57 -0.02577 0.01211 0.000001000.00000 93 A58 0.02783 0.00618 0.000001000.00000 94 A59 0.01727 -0.01234 0.000001000.00000 95 A60 0.03754 -0.00229 0.000001000.00000 96 A61 0.00928 -0.00677 0.000001000.00000 97 A62 -0.00102 -0.01975 0.000001000.00000 98 A63 0.03239 0.01233 0.000001000.00000 99 A64 -0.03134 0.00726 0.000001000.00000 100 A65 0.06652 -0.08136 0.000001000.00000 101 A66 -0.00191 0.02480 0.000001000.00000 102 A67 -0.03133 0.03881 0.000001000.00000 103 A68 -0.02540 -0.00826 0.000001000.00000 104 A69 -0.01086 -0.00330 0.000001000.00000 105 A70 0.04388 -0.03329 0.000001000.00000 106 A71 0.03483 -0.06851 0.000001000.00000 107 A72 0.04166 -0.02648 0.000001000.00000 108 A73 0.04418 -0.04005 0.000001000.00000 109 A74 0.02976 -0.06918 0.000001000.00000 110 A75 0.04376 -0.02380 0.000001000.00000 111 A76 0.05530 -0.05079 0.000001000.00000 112 A77 0.01846 -0.01237 0.000001000.00000 113 A78 0.05409 -0.04053 0.000001000.00000 114 A79 0.01355 -0.00884 0.000001000.00000 115 A80 0.05753 -0.05206 0.000001000.00000 116 A81 0.04838 -0.05516 0.000001000.00000 117 D1 0.09856 -0.12441 0.000001000.00000 118 D2 0.12495 -0.12513 0.000001000.00000 119 D3 -0.03535 0.01603 0.000001000.00000 120 D4 -0.00896 0.01531 0.000001000.00000 121 D5 -0.10308 0.11885 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0.000001000.00000 260 D144 -0.04385 -0.02642 0.000001000.00000 261 D145 -0.02834 -0.00693 0.000001000.00000 262 D146 -0.02656 -0.02010 0.000001000.00000 263 D147 0.00305 0.00228 0.000001000.00000 264 D148 -0.06651 0.05419 0.000001000.00000 265 D149 0.06321 -0.05960 0.000001000.00000 266 D150 0.06917 -0.05097 0.000001000.00000 267 D151 -0.05137 0.06781 0.000001000.00000 268 D152 0.03165 0.00118 0.000001000.00000 269 D153 0.02882 0.01595 0.000001000.00000 RFO step: Lambda0=2.749886840D-05 Lambda=-1.01316846D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.01083716 RMS(Int)= 0.00020071 Iteration 2 RMS(Cart)= 0.00010208 RMS(Int)= 0.00012383 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63580 -0.00047 0.00000 -0.00047 -0.00048 2.63533 R2 2.81811 -0.00036 0.00000 -0.00182 -0.00175 2.81637 R3 2.08300 0.00004 0.00000 -0.00002 -0.00002 2.08298 R4 2.64055 0.00014 0.00000 -0.00060 -0.00061 2.63994 R5 2.07744 0.00001 0.00000 0.00018 0.00018 2.07763 R6 2.63547 -0.00049 0.00000 -0.00025 -0.00026 2.63521 R7 2.07732 0.00000 0.00000 0.00022 0.00022 2.07754 R8 2.81622 -0.00043 0.00000 -0.00079 -0.00075 2.81547 R9 2.08252 -0.00003 0.00000 0.00020 0.00020 2.08272 R10 2.87832 -0.00015 0.00000 -0.00123 -0.00119 2.87713 R11 2.12966 0.00000 0.00000 -0.00071 -0.00071 2.12895 R12 2.12193 0.00006 0.00000 0.00089 0.00116 2.12309 R13 2.12529 -0.00008 0.00000 0.00180 0.00180 2.12708 R14 2.12370 -0.00008 0.00000 0.00005 -0.00007 2.12364 R15 4.79560 -0.00052 0.00000 -0.11671 -0.11656 4.67904 R16 5.44609 -0.00029 0.00000 -0.10619 -0.10597 5.34011 R17 5.35302 -0.00047 0.00000 -0.14196 -0.14174 5.21128 R18 6.44373 -0.00044 0.00000 -0.01715 -0.01724 6.42649 R19 6.31495 -0.00040 0.00000 -0.03179 -0.03175 6.28320 R20 5.25950 -0.00019 0.00000 -0.03585 -0.03569 5.22381 R21 4.66823 -0.00040 0.00000 -0.05567 -0.05568 4.61255 R22 5.51241 -0.00030 0.00000 -0.03069 -0.03073 5.48169 R23 7.93828 -0.00020 0.00000 -0.04516 -0.04541 7.89286 R24 5.25240 -0.00035 0.00000 -0.07966 -0.07969 5.17270 R25 2.81120 0.00016 0.00000 0.00072 0.00061 2.81181 R26 2.66292 -0.00046 0.00000 0.00097 0.00096 2.66388 R27 2.06453 0.00000 0.00000 0.00016 0.00016 2.06469 R28 2.66435 0.00004 0.00000 -0.00030 -0.00064 2.66371 R29 2.30577 0.00041 0.00000 0.00041 0.00006 2.30583 R30 2.66412 0.00001 0.00000 -0.00021 -0.00016 2.66395 R31 2.81091 0.00016 0.00000 0.00069 0.00071 2.81162 R32 2.30605 0.00026 0.00000 0.00025 0.00023 2.30628 R33 2.06438 0.00000 0.00000 0.00018 0.00018 2.06456 R34 4.11432 0.00039 0.00000 -0.00793 -0.00797 4.10635 R35 4.11934 0.00049 0.00000 -0.01072 -0.01066 4.10868 A1 2.08289 0.00033 0.00000 0.00408 0.00402 2.08691 A2 2.10016 -0.00007 0.00000 0.00174 0.00170 2.10186 A3 2.01787 0.00011 0.00000 0.00250 0.00239 2.02026 A4 2.05967 -0.00003 0.00000 0.00122 0.00118 2.06085 A5 2.10970 -0.00003 0.00000 -0.00126 -0.00126 2.10843 A6 2.10323 0.00002 0.00000 -0.00117 -0.00117 2.10206 A7 2.05888 0.00000 0.00000 0.00140 0.00137 2.06026 A8 2.10288 0.00001 0.00000 -0.00092 -0.00091 2.10197 A9 2.11037 -0.00004 0.00000 -0.00140 -0.00140 2.10898 A10 2.07823 0.00031 0.00000 0.00567 0.00569 2.08392 A11 2.10142 0.00001 0.00000 0.00116 0.00115 2.10257 A12 2.02425 -0.00007 0.00000 -0.00096 -0.00108 2.02317 A13 1.98350 -0.00007 0.00000 -0.00143 -0.00151 1.98198 A14 1.87055 -0.00032 0.00000 0.00054 0.00061 1.87116 A15 1.92741 0.00027 0.00000 -0.00124 -0.00130 1.92611 A16 1.89527 0.00035 0.00000 0.00552 0.00546 1.90074 A17 1.93006 -0.00022 0.00000 -0.00491 -0.00470 1.92536 A18 1.85099 0.00000 0.00000 0.00215 0.00202 1.85301 A19 1.97422 0.00010 0.00000 0.00429 0.00428 1.97850 A20 1.88295 -0.00046 0.00000 -0.00655 -0.00656 1.87639 A21 1.91747 0.00044 0.00000 0.00523 0.00519 1.92266 A22 1.91794 -0.00032 0.00000 -0.00777 -0.00777 1.91016 A23 1.91127 0.00020 0.00000 0.00539 0.00530 1.91657 A24 1.85613 0.00003 0.00000 -0.00114 -0.00109 1.85504 A25 1.82128 0.00005 0.00000 0.01998 0.01982 1.84111 A26 1.90087 0.00014 0.00000 0.02341 0.02321 1.92408 A27 2.14886 0.00011 0.00000 0.02439 0.02415 2.17302 A28 0.80346 0.00011 0.00000 0.01919 0.01946 0.82292 A29 1.23573 -0.00026 0.00000 -0.01029 -0.01026 1.22546 A30 1.57545 -0.00022 0.00000 -0.01310 -0.01312 1.56234 A31 1.97886 -0.00018 0.00000 -0.00937 -0.00946 1.96941 A32 1.87069 -0.00019 0.00000 -0.00299 -0.00303 1.86766 A33 1.33607 -0.00025 0.00000 -0.00608 -0.00608 1.32999 A34 1.61856 -0.00019 0.00000 -0.01523 -0.01524 1.60333 A35 2.17848 -0.00007 0.00000 0.00686 0.00692 2.18541 A36 0.75644 0.00008 0.00000 0.00295 0.00290 0.75934 A37 0.75209 0.00004 0.00000 0.00258 0.00256 0.75465 A38 0.63784 0.00012 0.00000 0.00442 0.00439 0.64223 A39 1.20184 0.00012 0.00000 0.01014 0.01021 1.21204 A40 0.75062 0.00004 0.00000 0.00477 0.00475 0.75538 A41 0.75088 0.00002 0.00000 0.00446 0.00446 0.75533 A42 1.16765 0.00011 0.00000 0.01177 0.01182 1.17948 A43 0.85223 0.00007 0.00000 0.00577 0.00578 0.85800 A44 0.51087 0.00007 0.00000 0.00428 0.00420 0.51507 A45 0.82686 0.00006 0.00000 0.00945 0.00954 0.83639 A46 0.94561 0.00009 0.00000 0.00806 0.00802 0.95363 A47 0.98015 0.00008 0.00000 0.00745 0.00743 0.98757 A48 0.90829 0.00016 0.00000 0.00981 0.00990 0.91819 A49 1.32495 0.00014 0.00000 0.01424 0.01425 1.33920 A50 2.69373 0.00019 0.00000 0.01872 0.01868 2.71241 A51 1.86712 0.00004 0.00000 -0.00003 -0.00005 1.86707 A52 2.10476 -0.00010 0.00000 -0.00282 -0.00291 2.10185 A53 2.20122 -0.00002 0.00000 -0.00098 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-1.20065 D10 0.83695 -0.00074 0.00000 -0.02335 -0.02334 0.81361 D11 -0.01426 0.00011 0.00000 0.00704 0.00702 -0.00724 D12 2.96962 -0.00011 0.00000 0.00038 0.00039 2.97001 D13 -3.00135 0.00035 0.00000 0.01596 0.01594 -2.98541 D14 -0.01747 0.00013 0.00000 0.00931 0.00931 -0.00816 D15 -0.61554 0.00036 0.00000 0.00817 0.00821 -0.60733 D16 2.95986 -0.00026 0.00000 -0.00687 -0.00681 2.95305 D17 2.68448 0.00058 0.00000 0.01480 0.01482 2.69930 D18 -0.02331 -0.00004 0.00000 -0.00023 -0.00020 -0.02351 D19 0.60640 -0.00023 0.00000 -0.01405 -0.01408 0.59232 D20 -1.48753 -0.00041 0.00000 -0.02045 -0.02041 -1.50795 D21 2.78698 -0.00037 0.00000 -0.02266 -0.02248 2.76450 D22 -2.95030 0.00038 0.00000 0.00076 0.00072 -2.94958 D23 1.23896 0.00020 0.00000 -0.00564 -0.00561 1.23335 D24 -0.76972 0.00024 0.00000 -0.00785 -0.00768 -0.77740 D25 -0.01766 -0.00032 0.00000 0.00427 0.00429 -0.01337 D26 -2.12308 0.00043 0.00000 0.01528 0.01529 -2.10779 D27 2.12732 0.00047 0.00000 0.01800 0.01803 2.14535 D28 2.06221 -0.00052 0.00000 0.00785 0.00788 2.07009 D29 -0.04321 0.00023 0.00000 0.01886 0.01888 -0.02433 D30 -2.07599 0.00027 0.00000 0.02158 0.02162 -2.05438 D31 -2.19682 -0.00044 0.00000 0.01092 0.01086 -2.18595 D32 1.98095 0.00031 0.00000 0.02193 0.02187 2.00281 D33 -0.05184 0.00035 0.00000 0.02465 0.02460 -0.02723 D34 -0.76068 -0.00006 0.00000 0.00527 0.00526 -0.75542 D35 -1.28830 -0.00010 0.00000 -0.00919 -0.00957 -1.29787 D36 -0.42862 0.00010 0.00000 0.02439 0.02499 -0.40362 D37 1.45001 -0.00012 0.00000 -0.00117 -0.00113 1.44888 D38 0.92239 -0.00016 0.00000 -0.01563 -0.01596 0.90643 D39 1.78207 0.00004 0.00000 0.01795 0.01860 1.80068 D40 -2.78162 0.00018 0.00000 0.00407 0.00407 -2.77755 D41 2.97394 0.00014 0.00000 -0.01039 -0.01076 2.96318 D42 -2.44956 0.00034 0.00000 0.02319 0.02380 -2.42576 D43 1.10846 0.00032 0.00000 0.01270 0.01270 1.12116 D44 1.39963 0.00038 0.00000 0.01943 0.01942 1.41905 D45 1.25320 0.00036 0.00000 0.02385 0.02385 1.27705 D46 0.69831 0.00037 0.00000 0.01929 0.01932 0.71763 D47 0.68118 0.00034 0.00000 0.01156 0.01155 0.69273 D48 1.62747 0.00043 0.00000 0.02302 0.02299 1.65046 D49 0.32337 0.00039 0.00000 0.01731 0.01738 0.34075 D50 -1.06983 -0.00025 0.00000 0.00001 -0.00004 -1.06986 D51 -0.77866 -0.00019 0.00000 0.00674 0.00669 -0.77198 D52 -0.92509 -0.00021 0.00000 0.01116 0.01111 -0.91398 D53 -1.47998 -0.00020 0.00000 0.00660 0.00659 -1.47339 D54 -1.49711 -0.00022 0.00000 -0.00113 -0.00118 -1.49830 D55 -0.55081 -0.00013 0.00000 0.01033 0.01025 -0.54056 D56 -1.85491 -0.00018 0.00000 0.00462 0.00464 -1.85027 D57 -3.14134 0.00001 0.00000 0.00701 0.00700 -3.13434 D58 -2.85018 0.00007 0.00000 0.01374 0.01372 -2.83645 D59 -2.99661 0.00005 0.00000 0.01816 0.01815 -2.97845 D60 2.73169 0.00006 0.00000 0.01360 0.01362 2.74532 D61 2.71456 0.00004 0.00000 0.00587 0.00585 2.72041 D62 -2.62233 0.00013 0.00000 0.01733 0.01729 -2.60504 D63 2.35676 0.00008 0.00000 0.01162 0.01168 2.36844 D64 -1.18949 -0.00014 0.00000 -0.00542 -0.00529 -1.19478 D65 0.10228 -0.00020 0.00000 -0.01087 -0.01077 0.09151 D66 -0.95380 -0.00007 0.00000 0.00819 0.00860 -0.94520 D67 -0.32972 -0.00009 0.00000 0.00545 0.00584 -0.32387 D68 -3.01617 -0.00007 0.00000 -0.00207 -0.00215 -3.01832 D69 -2.39209 -0.00009 0.00000 -0.00481 -0.00491 -2.39699 D70 -1.35956 -0.00026 0.00000 -0.02632 -0.02696 -1.38653 D71 0.11951 -0.00006 0.00000 -0.00024 -0.00029 0.11922 D72 0.13132 -0.00001 0.00000 -0.02103 -0.02109 0.11024 D73 -2.81616 0.00004 0.00000 -0.00580 -0.00583 -2.82199 D74 2.68139 0.00005 0.00000 -0.00962 -0.00969 2.67170 D75 -2.02747 0.00006 0.00000 -0.00177 -0.00191 -2.02938 D76 2.60136 0.00004 0.00000 -0.01045 -0.01052 2.59084 D77 1.10489 0.00007 0.00000 -0.00097 -0.00079 1.10409 D78 3.11809 0.00003 0.00000 0.00751 0.00761 3.12569 D79 2.32251 -0.00005 0.00000 0.00656 0.00661 2.32912 D80 -2.94035 0.00008 0.00000 0.01001 0.01014 -2.93020 D81 0.96788 0.00001 0.00000 -0.01344 -0.01341 0.95446 D82 1.16766 0.00003 0.00000 0.00070 0.00063 1.16829 D83 1.74247 -0.00008 0.00000 -0.00111 -0.00118 1.74129 D84 0.12450 -0.00008 0.00000 -0.00330 -0.00337 0.12113 D85 3.00264 0.00007 0.00000 0.00372 0.00370 3.00634 D86 -1.31305 -0.00025 0.00000 -0.03125 -0.03129 -1.34434 D87 3.13294 -0.00019 0.00000 -0.01553 -0.01561 3.11733 D88 2.54948 -0.00021 0.00000 -0.01534 -0.01535 2.53414 D89 -3.10510 -0.00016 0.00000 -0.01350 -0.01360 -3.11870 D90 1.45528 -0.00018 0.00000 -0.02036 -0.02042 1.43485 D91 0.93922 0.00004 0.00000 -0.00609 -0.00605 0.93316 D92 1.84463 -0.00002 0.00000 0.00477 0.00460 1.84923 D93 -2.95884 -0.00010 0.00000 -0.00071 -0.00079 -2.95963 D94 2.84657 -0.00007 0.00000 -0.00007 -0.00017 2.84640 D95 2.19230 -0.00011 0.00000 -0.00059 -0.00074 2.19156 D96 3.12549 0.00001 0.00000 0.00350 0.00347 3.12896 D97 -1.58505 0.00001 0.00000 0.00780 0.00780 -1.57725 D98 -0.02640 0.00008 0.00000 0.01005 0.01004 -0.01636 D99 3.08858 0.00013 0.00000 0.02088 0.02085 3.10943 D100 2.01544 0.00016 0.00000 0.01535 0.01527 2.03071 D101 -2.70909 0.00023 0.00000 0.01760 0.01751 -2.69158 D102 0.40589 0.00028 0.00000 0.02842 0.02833 0.43422 D103 0.00346 0.00000 0.00000 -0.00275 -0.00273 0.00073 D104 -2.65883 0.00017 0.00000 0.01078 0.01074 -2.64809 D105 2.65345 -0.00019 0.00000 -0.01143 -0.01142 2.64204 D106 -0.00884 -0.00002 0.00000 0.00209 0.00205 -0.00679 D107 0.03923 -0.00013 0.00000 -0.01342 -0.01341 0.02582 D108 -3.08131 -0.00017 0.00000 -0.02201 -0.02199 -3.10329 D109 1.07219 0.00000 0.00000 0.00256 0.00247 1.07466 D110 -2.08080 0.00001 0.00000 0.00690 0.00682 -2.07399 D111 -0.03706 0.00013 0.00000 0.01169 0.01170 -0.02536 D112 3.09313 0.00014 0.00000 0.01604 0.01605 3.10918 D113 0.02055 -0.00008 0.00000 -0.00541 -0.00543 0.01512 D114 2.71176 -0.00022 0.00000 -0.01639 -0.01637 2.69539 D115 -3.10662 -0.00009 0.00000 -0.01090 -0.01092 -3.11754 D116 -0.41541 -0.00024 0.00000 -0.02188 -0.02186 -0.43727 D117 -1.19404 -0.00023 0.00000 -0.00170 -0.00173 -1.19577 D118 1.79245 -0.00047 0.00000 -0.01066 -0.01067 1.78177 D119 1.14966 0.00046 0.00000 0.00472 0.00472 1.15438 D120 -3.00834 -0.00020 0.00000 -0.00694 -0.00693 -3.01527 D121 -0.99188 -0.00019 0.00000 -0.00915 -0.00913 -1.00101 D122 1.05432 0.00003 0.00000 -0.00644 -0.00642 1.04790 D123 2.99886 0.00010 0.00000 -0.00741 -0.00745 2.99141 D124 -1.16946 0.00004 0.00000 -0.01079 -0.01071 -1.18017 D125 -1.05058 -0.00020 0.00000 -0.00840 -0.00836 -1.05894 D126 0.89396 -0.00013 0.00000 -0.00937 -0.00939 0.88457 D127 3.00882 -0.00019 0.00000 -0.01275 -0.01265 2.99617 D128 -3.11514 -0.00011 0.00000 -0.00511 -0.00513 -3.12028 D129 -1.17061 -0.00003 0.00000 -0.00608 -0.00616 -1.17677 D130 0.94426 -0.00010 0.00000 -0.00946 -0.00942 0.93484 D131 1.20861 0.00003 0.00000 -0.00703 -0.00701 1.20159 D132 -1.77456 0.00025 0.00000 -0.00039 -0.00041 -1.77497 D133 -1.12962 0.00004 0.00000 -0.00877 -0.00870 -1.13832 D134 3.05963 -0.00014 0.00000 -0.01517 -0.01503 3.04460 D135 1.05096 -0.00010 0.00000 -0.01738 -0.01709 1.03386 D136 -2.97649 -0.00018 0.00000 0.00097 0.00098 -2.97551 D137 -1.02638 -0.00014 0.00000 -0.00185 -0.00189 -1.02827 D138 1.19774 -0.00010 0.00000 0.00216 0.00233 1.20007 D139 -0.87604 0.00005 0.00000 0.00474 0.00477 -0.87126 D140 1.07408 0.00009 0.00000 0.00191 0.00190 1.07598 D141 -2.98499 0.00013 0.00000 0.00592 0.00612 -2.97887 D142 1.19247 -0.00013 0.00000 -0.00039 -0.00037 1.19210 D143 -3.14059 -0.00009 0.00000 -0.00321 -0.00324 3.13935 D144 -0.91648 -0.00005 0.00000 0.00079 0.00098 -0.91550 D145 1.92634 0.00011 0.00000 0.00991 0.00989 1.93623 D146 -1.24186 0.00016 0.00000 0.02073 0.02071 -1.22116 D147 -0.01735 0.00008 0.00000 0.00539 0.00542 -0.01193 D148 -1.87199 0.00000 0.00000 0.00663 0.00670 -1.86529 D149 1.74890 0.00017 0.00000 0.02015 0.02017 1.76907 D150 1.85811 0.00007 0.00000 -0.00399 -0.00401 1.85410 D151 -1.77509 -0.00012 0.00000 -0.01267 -0.01270 -1.78779 D152 -1.92974 -0.00005 0.00000 -0.00405 -0.00401 -1.93374 D153 1.22628 -0.00006 0.00000 -0.00954 -0.00950 1.21678 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.081148 0.001800 NO RMS Displacement 0.010844 0.001200 NO Predicted change in Energy=-4.736767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.116461 4.570186 -0.010700 2 6 0 6.339347 3.899986 0.002195 3 6 0 6.323589 2.503079 0.004293 4 6 0 5.085513 1.861380 0.002273 5 6 0 3.943889 2.472291 0.739320 6 6 0 3.954567 3.994691 0.724129 7 1 0 5.077121 5.656482 -0.193464 8 1 0 7.282282 4.446164 -0.143802 9 1 0 7.252755 1.935443 -0.147668 10 1 0 5.019157 0.775511 -0.174271 11 1 0 4.008086 2.117460 1.806646 12 1 0 2.968160 2.085055 0.339021 13 1 0 3.997890 4.379661 1.780967 14 1 0 2.992273 4.378000 0.288301 15 6 0 4.639304 2.507241 -2.025285 16 6 0 3.211267 2.101351 -2.125005 17 8 0 2.406371 3.257648 -2.169950 18 6 0 3.258279 4.380368 -2.138015 19 6 0 4.668161 3.916585 -2.033992 20 8 0 2.622835 1.034222 -2.187114 21 8 0 2.713832 5.470506 -2.206009 22 1 0 5.487966 4.539289 -2.399714 23 1 0 5.429298 1.845387 -2.388068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394556 0.000000 3 C 2.393808 1.396998 0.000000 4 C 2.709014 2.393328 1.394494 0.000000 5 C 2.517662 2.884422 2.490820 1.489884 0.000000 6 C 1.490358 2.493458 2.890559 2.520144 1.522514 7 H 1.102266 2.171814 3.396578 3.800156 3.506191 8 H 2.173449 1.099432 2.171775 3.395327 3.977556 9 H 3.394758 2.171682 1.099388 2.173686 3.467499 10 H 3.799445 3.396526 2.172077 1.102126 2.206787 11 H 3.247632 3.445029 2.959515 2.117117 1.126593 12 H 3.303540 3.843479 3.397895 2.155600 1.123493 13 H 2.120748 2.979352 3.476637 3.269314 2.173938 14 H 2.153720 3.393119 3.833230 3.285854 2.177319 15 C 2.922665 2.990077 2.637426 2.174220 2.850940 16 C 3.767651 4.188670 3.792340 2.845294 2.979713 17 O 3.705361 4.538625 4.543270 3.721010 3.382986 18 C 2.830961 3.782096 4.184474 3.776892 3.519925 19 C 2.172988 2.634235 2.982121 2.923085 3.209643 20 O 4.843345 5.178624 4.544819 3.397409 3.518130 21 O 3.376771 4.526263 5.169275 4.850482 4.379189 22 H 2.417924 2.627304 3.259397 3.619767 4.063273 23 H 3.629638 3.280690 2.637367 2.414990 3.518522 6 7 8 9 10 6 C 0.000000 7 H 2.205369 0.000000 8 H 3.468547 2.515964 0.000000 9 H 3.984793 4.310640 2.510898 0.000000 10 H 3.507648 4.881353 4.312349 2.516965 0.000000 11 H 2.167650 4.203327 4.466259 3.792144 2.597522 12 H 2.183579 4.181668 4.941619 4.314743 2.486959 13 H 1.125604 2.587158 3.807413 4.504218 4.225617 14 H 1.123780 2.492630 4.312254 4.930300 4.159346 15 C 3.200101 3.669465 3.779514 3.268413 2.563090 16 C 3.500686 4.455471 5.098675 4.502335 2.971815 17 O 3.363902 4.098025 5.412241 5.415283 4.119513 18 C 2.970763 2.952615 4.491527 5.088711 4.466763 19 C 2.850008 2.565548 3.269083 3.763412 3.667165 20 O 4.360416 5.600308 6.125922 5.138843 3.140195 21 O 3.507587 3.109672 5.115927 6.110259 5.611191 22 H 3.522257 2.506882 2.883987 3.868618 4.397545 23 H 4.059570 4.411889 3.903117 2.890069 2.492739 11 12 13 14 15 11 H 0.000000 12 H 1.799005 0.000000 13 H 2.262370 2.899097 0.000000 14 H 2.906422 2.293632 1.799810 0.000000 15 C 3.903084 2.925903 4.290095 3.400754 0.000000 16 C 4.011616 2.476044 4.589781 3.324927 1.487946 17 O 4.436084 2.825866 4.404724 2.764321 2.360091 18 C 4.609047 3.389445 3.988163 2.440855 2.329923 19 C 4.292208 3.446113 3.900976 2.900784 1.409666 20 O 4.363765 2.757691 5.369209 4.176723 2.502424 21 O 5.386968 4.243011 4.328363 2.737277 3.538509 22 H 5.074325 4.457954 4.441160 3.671501 2.233751 23 H 4.437284 3.681257 5.084518 4.417711 1.092589 16 17 18 19 20 16 C 0.000000 17 O 1.409574 0.000000 18 C 2.279539 1.409704 0.000000 19 C 2.329356 2.359740 1.487845 0.000000 20 O 1.220194 2.234004 3.406302 3.537629 0.000000 21 O 3.406642 2.234407 1.220429 2.502731 4.437258 22 H 3.346994 3.345388 2.250610 1.092517 4.532072 23 H 2.248195 3.343672 3.346935 2.234851 2.928243 21 22 23 21 O 0.000000 22 H 2.932661 0.000000 23 H 4.533033 2.694566 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 1.365611 1.354895 0.135543 2 6 0 2.297779 0.709022 -0.676059 3 6 0 2.303191 -0.687915 -0.687979 4 6 0 1.381714 -1.354023 0.119358 5 6 0 1.007843 -0.769811 1.437944 6 6 0 0.988531 0.752561 1.445570 7 1 0 1.202774 2.441156 0.043285 8 1 0 2.901212 1.274564 -1.400477 9 1 0 2.904980 -1.236192 -1.426826 10 1 0 1.227370 -2.440038 0.012442 11 1 0 1.766938 -1.128980 2.188933 12 1 0 0.016184 -1.174184 1.777549 13 1 0 1.716659 1.132678 2.215196 14 1 0 -0.025329 1.119026 1.762860 15 6 0 -0.302880 -0.706345 -1.093032 16 6 0 -1.434041 -1.139942 -0.229057 17 8 0 -2.079839 0.000387 0.290071 18 6 0 -1.433264 1.139596 -0.230898 19 6 0 -0.303000 0.703320 -1.094523 20 8 0 -1.903870 -2.218186 0.095790 21 8 0 -1.898485 2.219069 0.097364 22 1 0 0.061789 1.344101 -1.900701 23 1 0 0.056079 -1.350458 -1.899269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185433 0.8738423 0.6718955 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9685354996 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502856446067E-01 A.U. after 14 cycles Convg = 0.6198D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.89D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.42D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.09D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.12D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.63D-05 Max=1.07D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.45D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.11D-06 Max=2.10D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.84D-07 Max=1.77D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.27D-08 Max=6.11D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.96D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=4.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.13 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 0.000643353 0.000469585 0.001995366 2 6 -0.000135877 0.000084809 0.000057680 3 6 -0.000190863 -0.000100001 0.000081088 4 6 0.000444836 -0.000066195 0.001056561 5 6 -0.000025335 -0.000006160 0.000413747 6 6 -0.000566000 -0.000716281 -0.002526014 7 1 -0.000084943 -0.000054156 -0.000406300 8 1 -0.000039267 -0.000040437 -0.000435492 9 1 -0.000014455 0.000018421 -0.000158988 10 1 -0.000139644 0.000048469 -0.000207503 11 1 0.000037214 -0.000261896 -0.000090521 12 1 0.000058437 0.000427950 -0.000950735 13 1 0.000300570 -0.000245313 0.000050459 14 1 -0.000176508 0.000297465 -0.000257057 15 6 0.000231434 0.000334446 0.000359167 16 6 0.000277420 0.000314714 0.000180407 17 8 -0.000068605 0.000155711 -0.000026877 18 6 0.000034141 -0.000078311 0.000092831 19 6 0.000230277 -0.000341220 0.000543438 20 8 -0.000348175 -0.000451293 0.000588390 21 8 -0.000101310 0.000025325 0.000335762 22 1 -0.000280573 0.000129376 -0.000404440 23 1 -0.000086128 0.000054990 -0.000290971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526014 RMS 0.000504055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000422163 RMS 0.000101338 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05632 0.00034 0.00140 0.00214 0.00372 Eigenvalues --- 0.00455 0.00519 0.00597 0.00726 0.00886 Eigenvalues --- 0.01143 0.01266 0.01451 0.01596 0.01777 Eigenvalues --- 0.01975 0.02030 0.02132 0.02148 0.02377 Eigenvalues --- 0.02422 0.02609 0.02843 0.03313 0.03455 Eigenvalues --- 0.03564 0.03752 0.03960 0.04250 0.04527 Eigenvalues --- 0.05653 0.05909 0.07382 0.08132 0.09718 Eigenvalues --- 0.09794 0.10988 0.11142 0.13036 0.16018 Eigenvalues --- 0.17632 0.21075 0.22372 0.25683 0.25817 Eigenvalues --- 0.28237 0.28958 0.30424 0.32736 0.33392 Eigenvalues --- 0.34677 0.35591 0.36284 0.36323 0.36512 Eigenvalues --- 0.37033 0.37324 0.42587 0.49613 0.52344 Eigenvalues --- 0.62578 0.72635 0.870081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 R26 D17 R22 1 0.52161 0.49505 -0.13743 0.12577 0.12527 D2 D15 D1 R1 R6 1 -0.12422 0.12405 -0.12395 -0.12364 -0.12343 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04310 -0.12364 0.00049 -0.05632 2 R2 0.01760 -0.01594 0.00005 0.00034 3 R3 0.00412 -0.00125 0.00009 0.00140 4 R4 -0.03273 0.12249 -0.00060 0.00214 5 R5 0.00020 0.00040 0.00006 0.00372 6 R6 0.04561 -0.12343 -0.00037 0.00455 7 R7 0.00022 0.00069 0.00006 0.00519 8 R8 0.02354 -0.01175 0.00002 0.00597 9 R9 0.00416 -0.00202 0.00012 0.00726 10 R10 0.01480 0.00683 -0.00015 0.00886 11 R11 -0.00508 0.00110 0.00009 0.01143 12 R12 -0.00709 0.00553 -0.00027 0.01266 13 R13 -0.00464 0.00183 -0.00025 0.01451 14 R14 -0.00456 0.00863 -0.00036 0.01596 15 R15 -0.02148 0.06412 -0.00021 0.01777 16 R16 -0.10575 0.03464 0.00022 0.01975 17 R17 0.13268 0.01351 -0.00058 0.02030 18 R18 -0.05581 0.05731 -0.00002 0.02132 19 R19 0.04148 0.01260 -0.00011 0.02148 20 R20 -0.05049 0.01208 -0.00054 0.02377 21 R21 0.02781 0.03195 0.00020 0.02422 22 R22 -0.09924 0.12527 0.00003 0.02609 23 R23 0.13696 -0.02454 0.00016 0.02843 24 R24 0.16851 -0.01806 0.00023 0.03313 25 R25 0.00353 0.00684 -0.00010 0.03455 26 R26 0.05259 -0.13743 0.00014 0.03564 27 R27 0.00775 -0.00592 0.00012 0.03752 28 R28 0.00827 0.00485 0.00038 0.03960 29 R29 -0.02058 -0.00419 -0.00024 0.04250 30 R30 0.00121 0.00035 -0.00026 0.04527 31 R31 -0.00331 0.00793 0.00002 0.05653 32 R32 -0.01424 -0.00387 -0.00011 0.05909 33 R33 0.00778 -0.00513 -0.00003 0.07382 34 R34 -0.36159 0.49505 0.00024 0.08132 35 R35 -0.36663 0.52161 -0.00003 0.09718 36 A1 -0.03142 0.03506 0.00004 0.09794 37 A2 -0.01041 0.01854 -0.00001 0.10988 38 A3 -0.00814 -0.00139 0.00000 0.11142 39 A4 -0.01171 0.01448 -0.00003 0.13036 40 A5 0.00649 0.02319 0.00005 0.16018 41 A6 0.00914 -0.03719 -0.00006 0.17632 42 A7 -0.00910 0.01795 0.00008 0.21075 43 A8 0.00762 -0.03919 -0.00012 0.22372 44 A9 0.00528 0.02154 -0.00012 0.25683 45 A10 -0.03104 0.03500 -0.00001 0.25817 46 A11 -0.01259 0.01470 0.00003 0.28237 47 A12 -0.00485 0.00405 0.00004 0.28958 48 A13 -0.01570 0.01408 0.00014 0.30424 49 A14 0.00731 -0.02777 0.00001 0.32736 50 A15 -0.00019 0.02385 -0.00005 0.33392 51 A16 0.00336 -0.00377 -0.00006 0.34677 52 A17 -0.00404 -0.01536 0.00002 0.35591 53 A18 0.01157 0.00788 0.00002 0.36284 54 A19 -0.01156 0.01916 0.00009 0.36323 55 A20 0.00526 -0.03226 -0.00001 0.36512 56 A21 -0.00578 0.02039 0.00002 0.37033 57 A22 0.00036 -0.00443 0.00000 0.37324 58 A23 0.00286 -0.01025 0.00009 0.42587 59 A24 0.01037 0.00606 0.00015 0.49613 60 A25 -0.03318 0.05672 0.00000 0.52344 61 A26 -0.02278 0.05374 -0.00012 0.62578 62 A27 -0.05425 0.04613 0.00057 0.72635 63 A28 0.00452 -0.00238 0.00006 0.87008 64 A29 -0.06073 0.07457 0.000001000.00000 65 A30 -0.04119 0.05255 0.000001000.00000 66 A31 -0.04757 0.05715 0.000001000.00000 67 A32 -0.05006 0.06070 0.000001000.00000 68 A33 -0.06089 0.07263 0.000001000.00000 69 A34 -0.03313 0.03845 0.000001000.00000 70 A35 -0.06472 0.04823 0.000001000.00000 71 A36 0.00907 -0.01084 0.000001000.00000 72 A37 0.01615 -0.02185 0.000001000.00000 73 A38 -0.01859 0.00442 0.000001000.00000 74 A39 -0.00447 -0.02212 0.000001000.00000 75 A40 -0.00130 -0.00329 0.000001000.00000 76 A41 0.00538 -0.01862 0.000001000.00000 77 A42 -0.01606 0.00041 0.000001000.00000 78 A43 0.01282 -0.01810 0.000001000.00000 79 A44 -0.02115 0.00674 0.000001000.00000 80 A45 -0.00325 0.00327 0.000001000.00000 81 A46 -0.02090 0.00354 0.000001000.00000 82 A47 -0.01461 -0.01467 0.000001000.00000 83 A48 -0.01318 -0.00913 0.000001000.00000 84 A49 -0.02989 0.00891 0.000001000.00000 85 A50 0.06560 -0.08075 0.000001000.00000 86 A51 -0.00893 0.02196 0.000001000.00000 87 A52 0.01379 0.03596 0.000001000.00000 88 A53 -0.06713 -0.00552 0.000001000.00000 89 A54 -0.00405 -0.01063 0.000001000.00000 90 A55 -0.05018 0.03991 0.000001000.00000 91 A56 -0.00121 -0.01909 0.000001000.00000 92 A57 -0.02653 0.01318 0.000001000.00000 93 A58 0.02774 0.00574 0.000001000.00000 94 A59 0.01524 -0.01227 0.000001000.00000 95 A60 0.03702 -0.00249 0.000001000.00000 96 A61 0.00940 -0.00671 0.000001000.00000 97 A62 -0.00031 -0.02033 0.000001000.00000 98 A63 0.03134 0.01246 0.000001000.00000 99 A64 -0.03103 0.00777 0.000001000.00000 100 A65 0.06505 -0.08068 0.000001000.00000 101 A66 -0.00232 0.02520 0.000001000.00000 102 A67 -0.03264 0.03945 0.000001000.00000 103 A68 -0.02384 -0.00817 0.000001000.00000 104 A69 -0.01067 -0.00313 0.000001000.00000 105 A70 0.04291 -0.03160 0.000001000.00000 106 A71 0.03709 -0.06847 0.000001000.00000 107 A72 0.04240 -0.02766 0.000001000.00000 108 A73 0.04288 -0.03863 0.000001000.00000 109 A74 0.03204 -0.06993 0.000001000.00000 110 A75 0.04414 -0.02376 0.000001000.00000 111 A76 0.05653 -0.05186 0.000001000.00000 112 A77 0.01835 -0.01213 0.000001000.00000 113 A78 0.05128 -0.03906 0.000001000.00000 114 A79 0.01372 -0.00947 0.000001000.00000 115 A80 0.05801 -0.05258 0.000001000.00000 116 A81 0.04578 -0.05376 0.000001000.00000 117 D1 0.10133 -0.12395 0.000001000.00000 118 D2 0.12902 -0.12422 0.000001000.00000 119 D3 -0.03559 0.01676 0.000001000.00000 120 D4 -0.00790 0.01650 0.000001000.00000 121 D5 -0.10468 0.11846 0.000001000.00000 122 D6 -0.10785 0.10253 0.000001000.00000 123 D7 -0.09564 0.10246 0.000001000.00000 124 D8 0.02625 -0.02005 0.000001000.00000 125 D9 0.02308 -0.03598 0.000001000.00000 126 D10 0.03529 -0.03606 0.000001000.00000 127 D11 0.00458 -0.00120 0.000001000.00000 128 D12 0.03086 0.00304 0.000001000.00000 129 D13 -0.02276 -0.00682 0.000001000.00000 130 D14 0.00353 -0.00258 0.000001000.00000 131 D15 -0.10095 0.12405 0.000001000.00000 132 D16 0.03163 -0.02259 0.000001000.00000 133 D17 -0.12756 0.12577 0.000001000.00000 134 D18 0.00501 -0.02087 0.000001000.00000 135 D19 0.08590 -0.11779 0.000001000.00000 136 D20 0.08632 -0.10265 0.000001000.00000 137 D21 0.06863 -0.10889 0.000001000.00000 138 D22 -0.04227 0.02443 0.000001000.00000 139 D23 -0.04185 0.03958 0.000001000.00000 140 D24 -0.05954 0.03334 0.000001000.00000 141 D25 0.01238 -0.00137 0.000001000.00000 142 D26 0.01303 0.03020 0.000001000.00000 143 D27 -0.00133 0.03130 0.000001000.00000 144 D28 0.01392 -0.03010 0.000001000.00000 145 D29 0.01457 0.00147 0.000001000.00000 146 D30 0.00021 0.00256 0.000001000.00000 147 D31 0.02755 -0.03143 0.000001000.00000 148 D32 0.02821 0.00013 0.000001000.00000 149 D33 0.01385 0.00123 0.000001000.00000 150 D34 0.04915 -0.04571 0.000001000.00000 151 D35 0.04226 -0.05314 0.000001000.00000 152 D36 0.03870 -0.02822 0.000001000.00000 153 D37 0.02573 -0.02129 0.000001000.00000 154 D38 0.01884 -0.02872 0.000001000.00000 155 D39 0.01528 -0.00380 0.000001000.00000 156 D40 0.03423 -0.02931 0.000001000.00000 157 D41 0.02734 -0.03673 0.000001000.00000 158 D42 0.02378 -0.01181 0.000001000.00000 159 D43 -0.01308 0.01990 0.000001000.00000 160 D44 -0.03026 0.03945 0.000001000.00000 161 D45 -0.03273 0.05187 0.000001000.00000 162 D46 -0.02765 0.04044 0.000001000.00000 163 D47 -0.03475 0.05902 0.000001000.00000 164 D48 -0.05235 0.04661 0.000001000.00000 165 D49 -0.00158 0.01533 0.000001000.00000 166 D50 0.00373 -0.01169 0.000001000.00000 167 D51 -0.01344 0.00787 0.000001000.00000 168 D52 -0.01592 0.02028 0.000001000.00000 169 D53 -0.01084 0.00886 0.000001000.00000 170 D54 -0.01794 0.02744 0.000001000.00000 171 D55 -0.03554 0.01503 0.000001000.00000 172 D56 0.01523 -0.01625 0.000001000.00000 173 D57 -0.00407 -0.00448 0.000001000.00000 174 D58 -0.02125 0.01507 0.000001000.00000 175 D59 -0.02372 0.02749 0.000001000.00000 176 D60 -0.01864 0.01607 0.000001000.00000 177 D61 -0.02574 0.03464 0.000001000.00000 178 D62 -0.04334 0.02223 0.000001000.00000 179 D63 0.00742 -0.00905 0.000001000.00000 180 D64 -0.01337 -0.00713 0.000001000.00000 181 D65 -0.01119 -0.03049 0.000001000.00000 182 D66 -0.02774 0.02449 0.000001000.00000 183 D67 -0.01500 0.02637 0.000001000.00000 184 D68 0.02731 0.00722 0.000001000.00000 185 D69 0.04005 0.00910 0.000001000.00000 186 D70 0.00615 -0.02994 0.000001000.00000 187 D71 0.02694 0.00695 0.000001000.00000 188 D72 -0.16972 -0.00437 0.000001000.00000 189 D73 -0.19405 0.03616 0.000001000.00000 190 D74 -0.19086 0.02410 0.000001000.00000 191 D75 -0.23414 0.05585 0.000001000.00000 192 D76 -0.19751 0.01206 0.000001000.00000 193 D77 0.03296 -0.03200 0.000001000.00000 194 D78 0.00482 0.00158 0.000001000.00000 195 D79 -0.01034 0.01125 0.000001000.00000 196 D80 -0.01287 -0.00560 0.000001000.00000 197 D81 0.02009 -0.02319 0.000001000.00000 198 D82 -0.01387 0.02928 0.000001000.00000 199 D83 -0.00295 -0.00047 0.000001000.00000 200 D84 0.03288 0.00607 0.000001000.00000 201 D85 -0.02912 -0.00384 0.000001000.00000 202 D86 -0.04954 0.04342 0.000001000.00000 203 D87 -0.05342 0.03635 0.000001000.00000 204 D88 -0.03864 0.02596 0.000001000.00000 205 D89 -0.05759 0.04195 0.000001000.00000 206 D90 -0.03644 0.00858 0.000001000.00000 207 D91 0.05401 -0.03728 0.000001000.00000 208 D92 -0.02950 0.04945 0.000001000.00000 209 D93 0.04716 0.00885 0.000001000.00000 210 D94 0.02080 0.00903 0.000001000.00000 211 D95 -0.00077 0.02087 0.000001000.00000 212 D96 -0.00027 0.00123 0.000001000.00000 213 D97 -0.01070 0.01780 0.000001000.00000 214 D98 -0.06936 0.02052 0.000001000.00000 215 D99 -0.06903 0.00611 0.000001000.00000 216 D100 0.12727 -0.07853 0.000001000.00000 217 D101 0.06860 -0.07581 0.000001000.00000 218 D102 0.06893 -0.09022 0.000001000.00000 219 D103 0.00006 0.00086 0.000001000.00000 220 D104 0.12618 -0.11179 0.000001000.00000 221 D105 -0.11860 0.11921 0.000001000.00000 222 D106 0.00752 0.00656 0.000001000.00000 223 D107 0.11295 -0.03455 0.000001000.00000 224 D108 0.11319 -0.02329 0.000001000.00000 225 D109 -0.07494 0.04750 0.000001000.00000 226 D110 -0.07377 0.03538 0.000001000.00000 227 D111 -0.11287 0.03507 0.000001000.00000 228 D112 -0.11171 0.02296 0.000001000.00000 229 D113 0.06929 -0.02193 0.000001000.00000 230 D114 -0.05221 0.09899 0.000001000.00000 231 D115 0.06741 -0.00658 0.000001000.00000 232 D116 -0.05410 0.11434 0.000001000.00000 233 D117 0.03840 -0.03187 0.000001000.00000 234 D118 0.06609 -0.03214 0.000001000.00000 235 D119 -0.04025 0.04946 0.000001000.00000 236 D120 -0.04342 0.03353 0.000001000.00000 237 D121 -0.03121 0.03346 0.000001000.00000 238 D122 -0.01082 -0.00151 0.000001000.00000 239 D123 0.01419 0.00193 0.000001000.00000 240 D124 0.00347 -0.02097 0.000001000.00000 241 D125 0.00513 -0.01884 0.000001000.00000 242 D126 0.03013 -0.01540 0.000001000.00000 243 D127 0.01942 -0.03831 0.000001000.00000 244 D128 -0.00771 0.00776 0.000001000.00000 245 D129 0.01730 0.01120 0.000001000.00000 246 D130 0.00658 -0.01171 0.000001000.00000 247 D131 -0.04409 0.02638 0.000001000.00000 248 D132 -0.07071 0.02810 0.000001000.00000 249 D133 0.02466 -0.03991 0.000001000.00000 250 D134 0.02508 -0.02476 0.000001000.00000 251 D135 0.00739 -0.03100 0.000001000.00000 252 D136 -0.01118 0.00170 0.000001000.00000 253 D137 0.00796 0.00072 0.000001000.00000 254 D138 -0.04036 -0.02270 0.000001000.00000 255 D139 -0.02749 0.01690 0.000001000.00000 256 D140 -0.00835 0.01592 0.000001000.00000 257 D141 -0.05667 -0.00750 0.000001000.00000 258 D142 -0.01216 -0.00298 0.000001000.00000 259 D143 0.00698 -0.00396 0.000001000.00000 260 D144 -0.04134 -0.02739 0.000001000.00000 261 D145 -0.02943 -0.00659 0.000001000.00000 262 D146 -0.02911 -0.02100 0.000001000.00000 263 D147 0.00244 0.00252 0.000001000.00000 264 D148 -0.06749 0.05509 0.000001000.00000 265 D149 0.05863 -0.05756 0.000001000.00000 266 D150 0.06999 -0.05172 0.000001000.00000 267 D151 -0.04867 0.06663 0.000001000.00000 268 D152 0.03205 0.00158 0.000001000.00000 269 D153 0.03016 0.01693 0.000001000.00000 RFO step: Lambda0=4.277185376D-06 Lambda=-2.61466286D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01077861 RMS(Int)= 0.00022798 Iteration 2 RMS(Cart)= 0.00010848 RMS(Int)= 0.00014284 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63533 -0.00017 0.00000 -0.00037 -0.00037 2.63495 R2 2.81637 -0.00014 0.00000 -0.00110 -0.00103 2.81534 R3 2.08298 0.00002 0.00000 -0.00002 -0.00002 2.08296 R4 2.63994 0.00006 0.00000 -0.00042 -0.00041 2.63953 R5 2.07763 0.00000 0.00000 0.00011 0.00011 2.07774 R6 2.63521 -0.00018 0.00000 -0.00026 -0.00025 2.63496 R7 2.07754 0.00000 0.00000 0.00018 0.00018 2.07772 R8 2.81547 -0.00015 0.00000 -0.00031 -0.00027 2.81521 R9 2.08272 -0.00001 0.00000 0.00022 0.00022 2.08293 R10 2.87713 -0.00007 0.00000 -0.00080 -0.00070 2.87644 R11 2.12895 0.00000 0.00000 -0.00076 -0.00076 2.12819 R12 2.12309 0.00002 0.00000 0.00092 0.00129 2.12438 R13 2.12708 -0.00002 0.00000 0.00105 0.00105 2.12813 R14 2.12364 -0.00003 0.00000 0.00044 0.00032 2.12395 R15 4.67904 -0.00028 0.00000 -0.11209 -0.11189 4.56715 R16 5.34011 -0.00014 0.00000 -0.11766 -0.11742 5.22270 R17 5.21128 -0.00024 0.00000 -0.12811 -0.12777 5.08351 R18 6.42649 -0.00017 0.00000 -0.00351 -0.00362 6.42287 R19 6.28320 -0.00021 0.00000 -0.01209 -0.01212 6.27108 R20 5.22381 -0.00014 0.00000 -0.02364 -0.02349 5.20032 R21 4.61255 -0.00019 0.00000 -0.04784 -0.04785 4.56469 R22 5.48169 -0.00012 0.00000 -0.02289 -0.02293 5.45876 R23 7.89286 0.00001 0.00000 -0.02210 -0.02247 7.87039 R24 5.17270 -0.00019 0.00000 -0.07744 -0.07750 5.09521 R25 2.81181 0.00009 0.00000 0.00052 0.00045 2.81226 R26 2.66388 -0.00016 0.00000 0.00075 0.00078 2.66466 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.66371 0.00012 0.00000 0.00010 -0.00028 2.66343 R29 2.30583 0.00042 0.00000 0.00063 0.00026 2.30609 R30 2.66395 -0.00001 0.00000 -0.00014 -0.00004 2.66392 R31 2.81162 0.00009 0.00000 0.00057 0.00061 2.81223 R32 2.30628 0.00009 0.00000 0.00019 0.00024 2.30652 R33 2.06456 0.00000 0.00000 0.00009 0.00009 2.06465 R34 4.10635 0.00016 0.00000 -0.00482 -0.00486 4.10149 R35 4.10868 0.00020 0.00000 -0.00733 -0.00727 4.10141 A1 2.08691 0.00012 0.00000 0.00236 0.00234 2.08925 A2 2.10186 -0.00003 0.00000 0.00098 0.00097 2.10283 A3 2.02026 0.00004 0.00000 0.00174 0.00169 2.02194 A4 2.06085 -0.00001 0.00000 0.00072 0.00069 2.06154 A5 2.10843 -0.00001 0.00000 -0.00067 -0.00067 2.10776 A6 2.10206 0.00001 0.00000 -0.00078 -0.00077 2.10129 A7 2.06026 0.00000 0.00000 0.00123 0.00121 2.06147 A8 2.10197 0.00000 0.00000 -0.00068 -0.00068 2.10129 A9 2.10898 -0.00001 0.00000 -0.00112 -0.00111 2.10786 A10 2.08392 0.00012 0.00000 0.00494 0.00498 2.08890 A11 2.10257 0.00000 0.00000 0.00028 0.00028 2.10285 A12 2.02317 -0.00003 0.00000 -0.00098 -0.00109 2.02208 A13 1.98198 -0.00003 0.00000 -0.00077 -0.00090 1.98109 A14 1.87116 -0.00011 0.00000 0.00168 0.00178 1.87294 A15 1.92611 0.00011 0.00000 -0.00199 -0.00209 1.92402 A16 1.90074 0.00013 0.00000 0.00422 0.00414 1.90488 A17 1.92536 -0.00008 0.00000 -0.00460 -0.00428 1.92108 A18 1.85301 -0.00001 0.00000 0.00199 0.00184 1.85485 A19 1.97850 0.00005 0.00000 0.00282 0.00284 1.98134 A20 1.87639 -0.00018 0.00000 -0.00344 -0.00344 1.87296 A21 1.92266 0.00016 0.00000 0.00170 0.00167 1.92434 A22 1.91016 -0.00013 0.00000 -0.00492 -0.00493 1.90523 A23 1.91657 0.00007 0.00000 0.00352 0.00347 1.92005 A24 1.85504 0.00001 0.00000 -0.00011 -0.00008 1.85496 A25 1.84111 0.00002 0.00000 0.02184 0.02165 1.86275 A26 1.92408 0.00007 0.00000 0.02742 0.02719 1.95127 A27 2.17302 0.00008 0.00000 0.02342 0.02300 2.19601 A28 0.82292 0.00011 0.00000 0.02026 0.02055 0.84347 A29 1.22546 -0.00010 0.00000 -0.00893 -0.00890 1.21656 A30 1.56234 -0.00009 0.00000 -0.01328 -0.01329 1.54904 A31 1.96941 -0.00005 0.00000 -0.01053 -0.01067 1.95874 A32 1.86766 -0.00006 0.00000 -0.00215 -0.00223 1.86544 A33 1.32999 -0.00009 0.00000 -0.00418 -0.00418 1.32580 A34 1.60333 -0.00008 0.00000 -0.01611 -0.01612 1.58721 A35 2.18541 -0.00001 0.00000 0.00884 0.00886 2.19427 A36 0.75934 0.00006 0.00000 0.00110 0.00104 0.76039 A37 0.75465 0.00002 0.00000 0.00045 0.00043 0.75508 A38 0.64223 0.00008 0.00000 0.00227 0.00225 0.64448 A39 1.21204 0.00006 0.00000 0.00796 0.00801 1.22005 A40 0.75538 0.00003 0.00000 0.00191 0.00188 0.75725 A41 0.75533 0.00001 0.00000 0.00227 0.00226 0.75760 A42 1.17948 0.00006 0.00000 0.00894 0.00897 1.18845 A43 0.85800 0.00004 0.00000 0.00418 0.00417 0.86217 A44 0.51507 0.00007 0.00000 0.00171 0.00161 0.51667 A45 0.83639 0.00002 0.00000 0.00837 0.00845 0.84484 A46 0.95363 0.00008 0.00000 0.00416 0.00409 0.95773 A47 0.98757 0.00007 0.00000 0.00413 0.00410 0.99167 A48 0.91819 0.00007 0.00000 0.00892 0.00899 0.92718 A49 1.33920 0.00009 0.00000 0.01048 0.01047 1.34966 A50 2.71241 0.00008 0.00000 0.01324 0.01317 2.72558 A51 1.86707 0.00000 0.00000 0.00008 0.00006 1.86712 A52 2.10185 -0.00002 0.00000 -0.00049 -0.00059 2.10125 A53 2.20034 -0.00001 0.00000 -0.00128 -0.00114 2.19920 A54 0.76084 0.00001 0.00000 0.00177 0.00177 0.76261 A55 1.60013 0.00003 0.00000 0.01206 0.01209 1.61223 A56 1.90328 0.00001 0.00000 0.00007 0.00011 1.90340 A57 2.35295 0.00004 0.00000 0.00060 0.00069 2.35364 A58 2.02686 -0.00005 0.00000 -0.00053 -0.00072 2.02615 A59 0.84529 0.00000 0.00000 0.01183 0.01200 0.85729 A60 1.76218 -0.00004 0.00000 0.00092 0.00101 1.76319 A61 1.88338 -0.00007 0.00000 0.00013 0.00022 1.88360 A62 1.90284 0.00002 0.00000 0.00040 0.00026 1.90310 A63 2.02700 -0.00007 0.00000 -0.00062 -0.00049 2.02651 A64 2.35331 0.00005 0.00000 0.00025 0.00026 2.35357 A65 2.22793 0.00005 0.00000 0.00237 0.00224 2.23017 A66 1.86782 0.00003 0.00000 -0.00041 -0.00043 1.86740 A67 2.19848 -0.00002 0.00000 0.00038 0.00034 2.19882 A68 2.10597 -0.00004 0.00000 -0.00409 -0.00406 2.10191 A69 0.53740 -0.00004 0.00000 -0.00660 -0.00681 0.53059 A70 1.61578 -0.00005 0.00000 0.00231 0.00231 1.61809 A71 1.75392 -0.00017 0.00000 -0.01184 -0.01183 1.74209 A72 1.70589 -0.00012 0.00000 -0.00318 -0.00319 1.70269 A73 1.61768 -0.00007 0.00000 0.00147 0.00142 1.61909 A74 1.75409 -0.00010 0.00000 -0.01252 -0.01251 1.74158 A75 1.70211 -0.00005 0.00000 0.00047 0.00055 1.70266 A76 1.75019 -0.00004 0.00000 -0.01112 -0.01117 1.73902 A77 1.87396 0.00002 0.00000 0.00170 0.00169 1.87566 A78 1.55210 0.00006 0.00000 0.01096 0.01095 1.56306 A79 1.87464 -0.00004 0.00000 0.00007 0.00003 1.87467 A80 1.73842 0.00002 0.00000 -0.00141 -0.00145 1.73696 A81 1.55624 0.00007 0.00000 0.00847 0.00852 1.56476 D1 0.61238 -0.00030 0.00000 -0.01274 -0.01277 0.59961 D2 -2.69326 -0.00039 0.00000 -0.01787 -0.01789 -2.71115 D3 -2.95039 0.00008 0.00000 0.00140 0.00139 -2.94900 D4 0.02716 -0.00001 0.00000 -0.00373 -0.00372 0.02343 D5 -0.57475 0.00031 0.00000 0.00274 0.00277 -0.57198 D6 1.53879 0.00005 0.00000 -0.00406 -0.00403 1.53476 D7 -2.73013 0.00005 0.00000 -0.00520 -0.00516 -2.73529 D8 2.96899 -0.00004 0.00000 -0.01057 -0.01058 2.95841 D9 -1.20065 -0.00029 0.00000 -0.01737 -0.01738 -1.21804 D10 0.81361 -0.00029 0.00000 -0.01852 -0.01851 0.79510 D11 -0.00724 0.00005 0.00000 0.00650 0.00648 -0.00076 D12 2.97001 -0.00004 0.00000 0.00250 0.00252 2.97253 D13 -2.98541 0.00014 0.00000 0.01160 0.01157 -2.97384 D14 -0.00816 0.00006 0.00000 0.00760 0.00761 -0.00055 D15 -0.60733 0.00015 0.00000 0.00736 0.00741 -0.59992 D16 2.95305 -0.00010 0.00000 -0.00392 -0.00385 2.94920 D17 2.69930 0.00023 0.00000 0.01133 0.01134 2.71064 D18 -0.02351 -0.00002 0.00000 0.00004 0.00008 -0.02343 D19 0.59232 -0.00010 0.00000 -0.01640 -0.01645 0.57586 D20 -1.50795 -0.00017 0.00000 -0.02236 -0.02232 -1.53026 D21 2.76450 -0.00016 0.00000 -0.02463 -0.02440 2.74010 D22 -2.94958 0.00014 0.00000 -0.00541 -0.00546 -2.95504 D23 1.23335 0.00007 0.00000 -0.01137 -0.01132 1.22202 D24 -0.77740 0.00008 0.00000 -0.01363 -0.01341 -0.79080 D25 -0.01337 -0.00011 0.00000 0.01072 0.01074 -0.00263 D26 -2.10779 0.00017 0.00000 0.01669 0.01670 -2.09108 D27 2.14535 0.00020 0.00000 0.01764 0.01766 2.16301 D28 2.07009 -0.00018 0.00000 0.01527 0.01530 2.08539 D29 -0.02433 0.00010 0.00000 0.02125 0.02126 -0.00307 D30 -2.05438 0.00012 0.00000 0.02220 0.02222 -2.03216 D31 -2.18595 -0.00016 0.00000 0.01753 0.01749 -2.16846 D32 2.00281 0.00012 0.00000 0.02350 0.02346 2.02627 D33 -0.02723 0.00014 0.00000 0.02446 0.02441 -0.00282 D34 -0.75542 -0.00002 0.00000 0.01056 0.01058 -0.74484 D35 -1.29787 -0.00006 0.00000 -0.00641 -0.00688 -1.30475 D36 -0.40362 0.00011 0.00000 0.03243 0.03309 -0.37053 D37 1.44888 -0.00004 0.00000 0.00474 0.00479 1.45368 D38 0.90643 -0.00009 0.00000 -0.01223 -0.01266 0.89377 D39 1.80068 0.00008 0.00000 0.02660 0.02731 1.82799 D40 -2.77755 0.00007 0.00000 0.00848 0.00852 -2.76903 D41 2.96318 0.00002 0.00000 -0.00849 -0.00894 2.95424 D42 -2.42576 0.00019 0.00000 0.03034 0.03103 -2.39472 D43 1.12116 0.00013 0.00000 0.00942 0.00940 1.13056 D44 1.41905 0.00016 0.00000 0.01602 0.01597 1.43502 D45 1.27705 0.00016 0.00000 0.02297 0.02292 1.29997 D46 0.71763 0.00015 0.00000 0.01952 0.01955 0.73718 D47 0.69273 0.00014 0.00000 0.00993 0.00992 0.70265 D48 1.65046 0.00022 0.00000 0.01859 0.01852 1.66898 D49 0.34075 0.00016 0.00000 0.01867 0.01880 0.35955 D50 -1.06986 -0.00010 0.00000 0.00212 0.00209 -1.06778 D51 -0.77198 -0.00007 0.00000 0.00872 0.00866 -0.76331 D52 -0.91398 -0.00008 0.00000 0.01568 0.01561 -0.89836 D53 -1.47339 -0.00008 0.00000 0.01222 0.01224 -1.46115 D54 -1.49830 -0.00010 0.00000 0.00263 0.00261 -1.49569 D55 -0.54056 -0.00002 0.00000 0.01129 0.01121 -0.52935 D56 -1.85027 -0.00008 0.00000 0.01137 0.01149 -1.83878 D57 -3.13434 0.00001 0.00000 0.00617 0.00615 -3.12819 D58 -2.83645 0.00004 0.00000 0.01277 0.01273 -2.82373 D59 -2.97845 0.00003 0.00000 0.01972 0.01968 -2.95878 D60 2.74532 0.00003 0.00000 0.01627 0.01630 2.76162 D61 2.72041 0.00001 0.00000 0.00668 0.00667 2.72708 D62 -2.60504 0.00009 0.00000 0.01534 0.01527 -2.58976 D63 2.36844 0.00003 0.00000 0.01541 0.01555 2.38399 D64 -1.19478 -0.00006 0.00000 -0.00729 -0.00717 -1.20195 D65 0.09151 -0.00008 0.00000 -0.01599 -0.01595 0.07556 D66 -0.94520 -0.00001 0.00000 0.00773 0.00818 -0.93702 D67 -0.32387 0.00000 0.00000 0.00336 0.00383 -0.32004 D68 -3.01832 -0.00005 0.00000 0.00099 0.00084 -3.01748 D69 -2.39699 -0.00004 0.00000 -0.00339 -0.00351 -2.40050 D70 -1.38653 -0.00016 0.00000 -0.03170 -0.03240 -1.41892 D71 0.11922 -0.00004 0.00000 0.00333 0.00330 0.12252 D72 0.11024 -0.00003 0.00000 -0.02883 -0.02891 0.08132 D73 -2.82199 0.00000 0.00000 -0.00981 -0.00984 -2.83183 D74 2.67170 0.00001 0.00000 -0.01345 -0.01351 2.65819 D75 -2.02938 0.00005 0.00000 -0.00823 -0.00839 -2.03777 D76 2.59084 0.00001 0.00000 -0.01440 -0.01446 2.57638 D77 1.10409 0.00003 0.00000 0.00020 0.00037 1.10446 D78 3.12569 0.00003 0.00000 0.01159 0.01169 3.13739 D79 2.32912 0.00000 0.00000 0.00970 0.00978 2.33890 D80 -2.93020 0.00005 0.00000 0.01429 0.01443 -2.91578 D81 0.95446 -0.00001 0.00000 -0.01482 -0.01484 0.93963 D82 1.16829 0.00001 0.00000 0.00295 0.00285 1.17114 D83 1.74129 -0.00004 0.00000 0.00031 0.00020 1.74148 D84 0.12113 -0.00005 0.00000 0.00024 0.00008 0.12120 D85 3.00634 0.00002 0.00000 0.00553 0.00545 3.01179 D86 -1.34434 -0.00012 0.00000 -0.03052 -0.03052 -1.37487 D87 3.11733 -0.00008 0.00000 -0.01359 -0.01362 3.10370 D88 2.53414 -0.00012 0.00000 -0.01188 -0.01182 2.52232 D89 -3.11870 -0.00007 0.00000 -0.01167 -0.01172 -3.13042 D90 1.43485 -0.00009 0.00000 -0.01655 -0.01656 1.41830 D91 0.93316 -0.00001 0.00000 -0.00433 -0.00429 0.92887 D92 1.84923 0.00000 0.00000 0.00796 0.00783 1.85706 D93 -2.95963 -0.00007 0.00000 0.00480 0.00471 -2.95492 D94 2.84640 -0.00004 0.00000 0.00404 0.00397 2.85037 D95 2.19156 -0.00005 0.00000 0.00292 0.00282 2.19437 D96 3.12896 -0.00001 0.00000 0.00777 0.00776 3.13671 D97 -1.57725 0.00001 0.00000 0.01238 0.01242 -1.56484 D98 -0.01636 0.00004 0.00000 0.00723 0.00721 -0.00915 D99 3.10943 0.00010 0.00000 0.01934 0.01932 3.12876 D100 2.03071 0.00007 0.00000 0.01593 0.01588 2.04660 D101 -2.69158 0.00009 0.00000 0.01077 0.01068 -2.68091 D102 0.43422 0.00016 0.00000 0.02289 0.02279 0.45700 D103 0.00073 -0.00001 0.00000 -0.00180 -0.00178 -0.00105 D104 -2.64809 0.00006 0.00000 0.00791 0.00790 -2.64019 D105 2.64204 -0.00007 0.00000 -0.00530 -0.00528 2.63676 D106 -0.00679 -0.00001 0.00000 0.00441 0.00440 -0.00239 D107 0.02582 -0.00006 0.00000 -0.00983 -0.00983 0.01599 D108 -3.10329 -0.00011 0.00000 -0.01942 -0.01941 -3.12270 D109 1.07466 -0.00002 0.00000 0.00495 0.00485 1.07951 D110 -2.07399 0.00000 0.00000 0.00949 0.00939 -2.06460 D111 -0.02536 0.00006 0.00000 0.00870 0.00872 -0.01664 D112 3.10918 0.00008 0.00000 0.01324 0.01326 3.12244 D113 0.01512 -0.00003 0.00000 -0.00418 -0.00420 0.01092 D114 2.69539 -0.00008 0.00000 -0.01182 -0.01182 2.68357 D115 -3.11754 -0.00005 0.00000 -0.00992 -0.00995 -3.12749 D116 -0.43727 -0.00011 0.00000 -0.01756 -0.01756 -0.45484 D117 -1.19577 -0.00009 0.00000 -0.00077 -0.00079 -1.19656 D118 1.78177 -0.00019 0.00000 -0.00590 -0.00591 1.77586 D119 1.15438 0.00018 0.00000 -0.00101 -0.00101 1.15336 D120 -3.01527 -0.00008 0.00000 -0.00781 -0.00781 -3.02308 D121 -1.00101 -0.00008 0.00000 -0.00896 -0.00894 -1.00995 D122 1.04790 0.00000 0.00000 -0.00862 -0.00860 1.03930 D123 2.99141 0.00003 0.00000 -0.00962 -0.00964 2.98177 D124 -1.18017 0.00001 0.00000 -0.01230 -0.01228 -1.19245 D125 -1.05894 -0.00008 0.00000 -0.00969 -0.00966 -1.06860 D126 0.88457 -0.00005 0.00000 -0.01069 -0.01070 0.87387 D127 2.99617 -0.00008 0.00000 -0.01338 -0.01334 2.98283 D128 -3.12028 -0.00005 0.00000 -0.00762 -0.00762 -3.12790 D129 -1.17677 -0.00002 0.00000 -0.00862 -0.00866 -1.18543 D130 0.93484 -0.00005 0.00000 -0.01130 -0.01130 0.92353 D131 1.20159 0.00001 0.00000 -0.00541 -0.00540 1.19619 D132 -1.77497 0.00009 0.00000 -0.00144 -0.00147 -1.77644 D133 -1.13832 0.00001 0.00000 -0.01199 -0.01194 -1.15026 D134 3.04460 -0.00006 0.00000 -0.01795 -0.01781 3.02680 D135 1.03386 -0.00004 0.00000 -0.02022 -0.01989 1.01397 D136 -2.97551 -0.00006 0.00000 -0.00078 -0.00076 -2.97627 D137 -1.02827 -0.00006 0.00000 -0.00468 -0.00471 -1.03297 D138 1.20007 -0.00004 0.00000 -0.00151 -0.00131 1.19875 D139 -0.87126 0.00003 0.00000 0.00262 0.00268 -0.86858 D140 1.07598 0.00003 0.00000 -0.00128 -0.00127 1.07472 D141 -2.97887 0.00005 0.00000 0.00189 0.00213 -2.97674 D142 1.19210 -0.00003 0.00000 -0.00140 -0.00138 1.19072 D143 3.13935 -0.00004 0.00000 -0.00530 -0.00533 3.13402 D144 -0.91550 -0.00002 0.00000 -0.00213 -0.00193 -0.91744 D145 1.93623 0.00005 0.00000 0.00464 0.00462 1.94085 D146 -1.22116 0.00011 0.00000 0.01676 0.01673 -1.20442 D147 -0.01193 0.00004 0.00000 0.00825 0.00827 -0.00365 D148 -1.86529 0.00003 0.00000 0.00999 0.01008 -1.85522 D149 1.76907 0.00009 0.00000 0.01970 0.01975 1.78882 D150 1.85410 0.00001 0.00000 -0.00354 -0.00358 1.85052 D151 -1.78779 -0.00005 0.00000 -0.00704 -0.00708 -1.79486 D152 -1.93374 0.00000 0.00000 -0.00356 -0.00353 -1.93727 D153 1.21678 -0.00003 0.00000 -0.00930 -0.00928 1.20750 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.083479 0.001800 NO RMS Displacement 0.010795 0.001200 NO Predicted change in Energy=-1.394584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.123562 4.572312 -0.010097 2 6 0 6.344410 3.898825 0.003231 3 6 0 6.325715 2.502182 0.009246 4 6 0 5.087218 1.861615 0.002511 5 6 0 3.935574 2.474729 0.721635 6 6 0 3.954956 3.996725 0.712817 7 1 0 5.085873 5.657945 -0.197042 8 1 0 7.288027 4.441887 -0.150234 9 1 0 7.254349 1.932757 -0.139939 10 1 0 5.020237 0.775801 -0.174851 11 1 0 3.973625 2.111094 1.786826 12 1 0 2.965888 2.098793 0.294846 13 1 0 3.999150 4.371993 1.773692 14 1 0 2.996126 4.391066 0.278769 15 6 0 4.645348 2.509141 -2.021343 16 6 0 3.218056 2.096983 -2.108796 17 8 0 2.408244 3.249604 -2.155232 18 6 0 3.254930 4.376228 -2.122813 19 6 0 4.668016 3.919014 -2.029100 20 8 0 2.632042 1.027357 -2.149960 21 8 0 2.703980 5.463988 -2.177519 22 1 0 5.478747 4.545921 -2.407781 23 1 0 5.434333 1.852028 -2.394775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394357 0.000000 3 C 2.393947 1.396781 0.000000 4 C 2.710970 2.393900 1.394362 0.000000 5 C 2.519246 2.889056 2.494198 1.489743 0.000000 6 C 1.489813 2.494511 2.889493 2.518978 1.522145 7 H 1.102255 2.172217 3.396851 3.801571 3.507138 8 H 2.172914 1.099491 2.171159 3.394803 3.983567 9 H 3.394755 2.171154 1.099483 2.172972 3.471356 10 H 3.801488 3.396826 2.172223 1.102241 2.206023 11 H 3.257127 3.463786 2.974066 2.118044 1.126192 12 H 3.296489 3.839214 3.395987 2.154474 1.124174 13 H 2.118096 2.976351 3.467329 3.259291 2.170363 14 H 2.154595 3.395472 3.837537 3.293495 2.179688 15 C 2.920698 2.986124 2.635711 2.170374 2.833530 16 C 3.763342 4.181074 3.782569 2.829626 2.944293 17 O 3.704607 4.535841 4.537640 3.709349 3.348064 18 C 2.827331 3.780590 4.181798 3.767964 3.488532 19 C 2.170414 2.634592 2.985001 2.921654 3.192017 20 O 4.832535 5.163646 4.525539 3.370016 3.469891 21 O 3.368558 4.523067 5.164417 4.838331 4.342532 22 H 2.423994 2.642174 3.276620 3.628815 4.057643 23 H 3.630869 3.281471 2.645104 2.422304 3.513694 6 7 8 9 10 6 C 0.000000 7 H 2.206007 0.000000 8 H 3.471654 2.516042 0.000000 9 H 3.984112 4.310750 2.509377 0.000000 10 H 3.506726 4.882635 4.310877 2.516152 0.000000 11 H 2.170126 4.213428 4.491108 3.808855 2.593565 12 H 2.180619 4.171792 4.936503 4.313641 2.488227 13 H 1.126159 2.591993 3.810916 4.495350 4.215689 14 H 1.123947 2.489663 4.313588 4.934679 4.168085 15 C 3.188288 3.665665 3.770982 3.267841 2.560184 16 C 3.480451 4.452414 5.089126 4.493888 2.955253 17 O 3.343084 4.099305 5.408681 5.411120 4.106594 18 C 2.945310 2.950210 4.490127 5.088976 4.458019 19 C 2.834184 2.560258 3.266189 3.768722 3.666345 20 O 4.331598 5.592631 6.110328 5.121099 3.109311 21 O 3.474456 3.103759 5.115473 6.109597 5.599537 22 H 3.515919 2.505656 2.894967 3.889022 4.405679 23 H 4.055294 4.408679 3.896346 2.898837 2.501560 11 12 13 14 15 11 H 0.000000 12 H 1.800469 0.000000 13 H 2.261081 2.902077 0.000000 14 H 2.903103 2.292528 1.800337 0.000000 15 C 3.887390 2.890277 4.276690 3.398837 0.000000 16 C 3.968243 2.416834 4.567219 3.318514 1.488182 17 O 4.391633 2.763732 4.384881 2.751891 2.360264 18 C 4.575218 3.333965 3.966942 2.415532 2.330144 19 C 4.279257 3.407516 3.887646 2.888652 1.410077 20 O 4.297978 2.690076 5.333912 4.164832 2.503123 21 O 5.345084 4.183984 4.299068 2.696268 3.538986 22 H 5.078238 4.427989 4.438938 3.661276 2.234359 23 H 4.436955 3.658986 5.078000 4.420340 1.092587 16 17 18 19 20 16 C 0.000000 17 O 1.409428 0.000000 18 C 2.279586 1.409684 0.000000 19 C 2.329921 2.360209 1.488165 0.000000 20 O 1.220330 2.233494 3.406415 3.538570 0.000000 21 O 3.406717 2.234155 1.220558 2.503280 4.437300 22 H 3.346254 3.342485 2.248414 1.092565 4.533265 23 H 2.248037 3.341828 3.345944 2.234590 2.931357 21 22 23 21 O 0.000000 22 H 2.931758 0.000000 23 H 4.533021 2.694290 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 -1.366200 -1.357277 0.138937 2 6 0 -2.304520 -0.705963 -0.660799 3 6 0 -2.308723 0.690802 -0.666051 4 6 0 -1.374925 1.353662 0.129488 5 6 0 -0.969126 0.765248 1.436558 6 6 0 -0.962314 -0.756874 1.441218 7 1 0 -1.204119 -2.443002 0.039444 8 1 0 -2.911572 -1.266821 -1.385924 9 1 0 -2.918719 1.242526 -1.395685 10 1 0 -1.219361 2.439578 0.022155 11 1 0 -1.699099 1.133644 2.210982 12 1 0 0.039291 1.156478 1.742829 13 1 0 -1.686489 -1.127384 2.220017 14 1 0 0.050590 -1.136018 1.747050 15 6 0 0.290876 0.703780 -1.100667 16 6 0 1.422561 1.141275 -0.238942 17 8 0 2.076858 0.003291 0.274260 18 6 0 1.427362 -1.138306 -0.237714 19 6 0 0.293354 -0.706294 -1.099124 20 8 0 1.881370 2.221116 0.096682 21 8 0 1.890772 -2.216173 0.098761 22 1 0 -0.064939 -1.349740 -1.906156 23 1 0 -0.067653 1.344546 -1.909755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201400 0.8809027 0.6754551 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5676393160 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504191371395E-01 A.U. after 19 cycles Convg = 0.3930D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.28D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.81D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.05D-08 Max=5.38D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.32D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.05D-09 Max=3.55D-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 -0.000011187 0.000004583 0.000048234 2 6 0.000001237 -0.000000918 0.000006707 3 6 -0.000010932 0.000001140 -0.000002515 4 6 -0.000000239 -0.000007082 0.000040791 5 6 -0.000028376 -0.000010273 0.000015379 6 6 0.000001794 -0.000069694 -0.000022004 7 1 0.000002263 -0.000000472 -0.000007107 8 1 -0.000000752 -0.000001865 -0.000007108 9 1 -0.000000712 0.000000560 -0.000001777 10 1 0.000004980 -0.000002470 -0.000002818 11 1 -0.000004321 -0.000010335 -0.000007688 12 1 0.000081993 0.000108609 0.000025487 13 1 0.000005581 -0.000015652 0.000004539 14 1 -0.000027954 0.000037190 -0.000022667 15 6 0.000047076 -0.000010437 -0.000002380 16 6 0.000241660 0.000229518 -0.000060157 17 8 -0.000116742 0.000243728 0.000000289 18 6 -0.000015993 0.000025697 -0.000016732 19 6 0.000020616 -0.000014597 0.000022529 20 8 -0.000210846 -0.000459727 0.000008181 21 8 0.000019914 -0.000087519 0.000019376 22 1 -0.000017677 0.000007172 -0.000023653 23 1 0.000018617 0.000032846 -0.000014909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459727 RMS 0.000084494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294517 RMS 0.000026813 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05639 0.00037 0.00158 0.00261 0.00377 Eigenvalues --- 0.00460 0.00512 0.00595 0.00721 0.00883 Eigenvalues --- 0.01142 0.01250 0.01452 0.01593 0.01759 Eigenvalues --- 0.01974 0.02032 0.02124 0.02146 0.02387 Eigenvalues --- 0.02421 0.02609 0.02857 0.03308 0.03449 Eigenvalues --- 0.03577 0.03745 0.03965 0.04248 0.04531 Eigenvalues --- 0.05660 0.05826 0.07319 0.08147 0.09657 Eigenvalues --- 0.09742 0.10996 0.11139 0.13036 0.15960 Eigenvalues --- 0.17591 0.20994 0.22279 0.25513 0.25757 Eigenvalues --- 0.28172 0.28959 0.30392 0.32742 0.33354 Eigenvalues --- 0.34638 0.35585 0.36281 0.36296 0.36524 Eigenvalues --- 0.37028 0.37329 0.42469 0.49584 0.52414 Eigenvalues --- 0.62592 0.72208 0.867901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 R26 D17 R22 1 0.52312 0.49544 -0.13798 0.12523 0.12447 D15 R1 D1 D2 R6 1 0.12401 -0.12373 -0.12368 -0.12363 -0.12356 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04344 -0.12373 0.00003 -0.05639 2 R2 0.01749 -0.01556 0.00002 0.00037 3 R3 0.00410 -0.00134 -0.00001 0.00158 4 R4 -0.03211 0.12244 0.00000 0.00261 5 R5 0.00018 0.00040 0.00000 0.00377 6 R6 0.04532 -0.12356 -0.00002 0.00460 7 R7 0.00018 0.00073 0.00000 0.00512 8 R8 0.02254 -0.01167 0.00001 0.00595 9 R9 0.00410 -0.00208 -0.00001 0.00721 10 R10 0.01411 0.00711 0.00001 0.00883 11 R11 -0.00492 0.00115 0.00000 0.01142 12 R12 -0.00872 0.00590 -0.00003 0.01250 13 R13 -0.00480 0.00188 0.00000 0.01452 14 R14 -0.00371 0.00838 -0.00001 0.01593 15 R15 -0.00328 0.06218 0.00000 0.01759 16 R16 -0.08642 0.03389 0.00001 0.01974 17 R17 0.15354 0.01273 0.00001 0.02032 18 R18 -0.05477 0.05570 0.00000 0.02124 19 R19 0.04238 0.01141 -0.00001 0.02146 20 R20 -0.04633 0.01110 -0.00002 0.02387 21 R21 0.03550 0.03080 -0.00001 0.02421 22 R22 -0.09448 0.12447 0.00001 0.02609 23 R23 0.13998 -0.02511 0.00002 0.02857 24 R24 0.18090 -0.01899 0.00000 0.03308 25 R25 0.00341 0.00655 0.00002 0.03449 26 R26 0.05194 -0.13798 0.00001 0.03577 27 R27 0.00771 -0.00587 -0.00001 0.03745 28 R28 0.00775 0.00512 0.00000 0.03965 29 R29 -0.01979 -0.00421 -0.00002 0.04248 30 R30 0.00086 0.00045 -0.00001 0.04531 31 R31 -0.00298 0.00757 0.00000 0.05660 32 R32 -0.01475 -0.00384 0.00002 0.05826 33 R33 0.00772 -0.00511 -0.00002 0.07319 34 R34 -0.36021 0.49544 -0.00002 0.08147 35 R35 -0.36483 0.52312 -0.00001 0.09657 36 A1 -0.03101 0.03356 0.00001 0.09742 37 A2 -0.01023 0.01870 -0.00001 0.10996 38 A3 -0.00749 -0.00198 0.00000 0.11139 39 A4 -0.01150 0.01432 -0.00003 0.13036 40 A5 0.00646 0.02337 0.00001 0.15960 41 A6 0.00916 -0.03712 -0.00008 0.17591 42 A7 -0.00965 0.01823 0.00006 0.20994 43 A8 0.00791 -0.03925 -0.00003 0.22279 44 A9 0.00570 0.02142 -0.00011 0.25513 45 A10 -0.03079 0.03344 -0.00001 0.25757 46 A11 -0.01207 0.01449 -0.00004 0.28172 47 A12 -0.00458 0.00402 -0.00002 0.28959 48 A13 -0.01467 0.01372 -0.00002 0.30392 49 A14 0.00694 -0.02825 -0.00001 0.32742 50 A15 -0.00065 0.02534 0.00000 0.33354 51 A16 0.00271 -0.00393 -0.00003 0.34638 52 A17 -0.00377 -0.01505 0.00000 0.35585 53 A18 0.01155 0.00721 0.00001 0.36281 54 A19 -0.01225 0.01933 0.00002 0.36296 55 A20 0.00596 -0.03282 0.00001 0.36524 56 A21 -0.00599 0.02079 0.00000 0.37028 57 A22 0.00113 -0.00422 0.00000 0.37329 58 A23 0.00250 -0.01038 0.00006 0.42469 59 A24 0.01033 0.00571 0.00004 0.49584 60 A25 -0.03660 0.05640 0.00001 0.52414 61 A26 -0.02651 0.05333 0.00002 0.62592 62 A27 -0.05789 0.04481 0.00037 0.72208 63 A28 0.00128 -0.00250 -0.00012 0.86790 64 A29 -0.05933 0.07434 0.000001000.00000 65 A30 -0.03860 0.05160 0.000001000.00000 66 A31 -0.04543 0.05622 0.000001000.00000 67 A32 -0.04957 0.06042 0.000001000.00000 68 A33 -0.06030 0.07235 0.000001000.00000 69 A34 -0.02976 0.03734 0.000001000.00000 70 A35 -0.06632 0.04830 0.000001000.00000 71 A36 0.00896 -0.01083 0.000001000.00000 72 A37 0.01614 -0.02188 0.000001000.00000 73 A38 -0.01879 0.00452 0.000001000.00000 74 A39 -0.00579 -0.02220 0.000001000.00000 75 A40 -0.00163 -0.00301 0.000001000.00000 76 A41 0.00509 -0.01864 0.000001000.00000 77 A42 -0.01770 0.00070 0.000001000.00000 78 A43 0.01241 -0.01831 0.000001000.00000 79 A44 -0.02134 0.00671 0.000001000.00000 80 A45 -0.00476 0.00347 0.000001000.00000 81 A46 -0.02134 0.00363 0.000001000.00000 82 A47 -0.01496 -0.01477 0.000001000.00000 83 A48 -0.01437 -0.00941 0.000001000.00000 84 A49 -0.03152 0.00907 0.000001000.00000 85 A50 0.06267 -0.07963 0.000001000.00000 86 A51 -0.00853 0.02200 0.000001000.00000 87 A52 0.01098 0.03679 0.000001000.00000 88 A53 -0.06446 -0.00649 0.000001000.00000 89 A54 -0.00476 -0.01030 0.000001000.00000 90 A55 -0.05205 0.03999 0.000001000.00000 91 A56 -0.00068 -0.01947 0.000001000.00000 92 A57 -0.02720 0.01413 0.000001000.00000 93 A58 0.02787 0.00529 0.000001000.00000 94 A59 0.01321 -0.01214 0.000001000.00000 95 A60 0.03654 -0.00258 0.000001000.00000 96 A61 0.00938 -0.00661 0.000001000.00000 97 A62 0.00043 -0.02084 0.000001000.00000 98 A63 0.03023 0.01257 0.000001000.00000 99 A64 -0.03066 0.00823 0.000001000.00000 100 A65 0.06447 -0.07996 0.000001000.00000 101 A66 -0.00277 0.02559 0.000001000.00000 102 A67 -0.03365 0.03982 0.000001000.00000 103 A68 -0.02240 -0.00823 0.000001000.00000 104 A69 -0.00962 -0.00289 0.000001000.00000 105 A70 0.04200 -0.03043 0.000001000.00000 106 A71 0.03872 -0.06849 0.000001000.00000 107 A72 0.04277 -0.02842 0.000001000.00000 108 A73 0.04179 -0.03749 0.000001000.00000 109 A74 0.03393 -0.07055 0.000001000.00000 110 A75 0.04419 -0.02356 0.000001000.00000 111 A76 0.05799 -0.05293 0.000001000.00000 112 A77 0.01853 -0.01198 0.000001000.00000 113 A78 0.04880 -0.03718 0.000001000.00000 114 A79 0.01365 -0.00992 0.000001000.00000 115 A80 0.05864 -0.05307 0.000001000.00000 116 A81 0.04381 -0.05254 0.000001000.00000 117 D1 0.10309 -0.12368 0.000001000.00000 118 D2 0.13140 -0.12363 0.000001000.00000 119 D3 -0.03549 0.01708 0.000001000.00000 120 D4 -0.00718 0.01714 0.000001000.00000 121 D5 -0.10471 0.11813 0.000001000.00000 122 D6 -0.10678 0.10214 0.000001000.00000 123 D7 -0.09433 0.10146 0.000001000.00000 124 D8 0.02796 -0.02054 0.000001000.00000 125 D9 0.02589 -0.03653 0.000001000.00000 126 D10 0.03834 -0.03721 0.000001000.00000 127 D11 0.00325 -0.00084 0.000001000.00000 128 D12 0.03007 0.00402 0.000001000.00000 129 D13 -0.02470 -0.00697 0.000001000.00000 130 D14 0.00213 -0.00210 0.000001000.00000 131 D15 -0.10197 0.12401 0.000001000.00000 132 D16 0.03214 -0.02258 0.000001000.00000 133 D17 -0.12912 0.12523 0.000001000.00000 134 D18 0.00500 -0.02136 0.000001000.00000 135 D19 0.08890 -0.11802 0.000001000.00000 136 D20 0.08980 -0.10210 0.000001000.00000 137 D21 0.07259 -0.10811 0.000001000.00000 138 D22 -0.04056 0.02399 0.000001000.00000 139 D23 -0.03966 0.03992 0.000001000.00000 140 D24 -0.05687 0.03390 0.000001000.00000 141 D25 0.01021 -0.00082 0.000001000.00000 142 D26 0.00980 0.03125 0.000001000.00000 143 D27 -0.00473 0.03269 0.000001000.00000 144 D28 0.01141 -0.03051 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0.000001000.00000 168 D52 -0.01852 0.02076 0.000001000.00000 169 D53 -0.01317 0.00941 0.000001000.00000 170 D54 -0.01869 0.02788 0.000001000.00000 171 D55 -0.03661 0.01456 0.000001000.00000 172 D56 0.01299 -0.01589 0.000001000.00000 173 D57 -0.00531 -0.00434 0.000001000.00000 174 D58 -0.02312 0.01506 0.000001000.00000 175 D59 -0.02704 0.02797 0.000001000.00000 176 D60 -0.02169 0.01663 0.000001000.00000 177 D61 -0.02721 0.03509 0.000001000.00000 178 D62 -0.04514 0.02177 0.000001000.00000 179 D63 0.00447 -0.00867 0.000001000.00000 180 D64 -0.01266 -0.00783 0.000001000.00000 181 D65 -0.00858 -0.03170 0.000001000.00000 182 D66 -0.02983 0.02480 0.000001000.00000 183 D67 -0.01620 0.02677 0.000001000.00000 184 D68 0.02665 0.00715 0.000001000.00000 185 D69 0.04028 0.00912 0.000001000.00000 186 D70 0.01337 -0.03205 0.000001000.00000 187 D71 0.02644 0.00702 0.000001000.00000 188 D72 -0.16551 -0.00435 0.000001000.00000 189 D73 -0.19292 0.03687 0.000001000.00000 190 D74 -0.18918 0.02454 0.000001000.00000 191 D75 -0.23295 0.05635 0.000001000.00000 192 D76 -0.19551 0.01237 0.000001000.00000 193 D77 0.03307 -0.03281 0.000001000.00000 194 D78 0.00284 0.00135 0.000001000.00000 195 D79 -0.01243 0.01156 0.000001000.00000 196 D80 -0.01507 -0.00604 0.000001000.00000 197 D81 0.02291 -0.02444 0.000001000.00000 198 D82 -0.01444 0.02925 0.000001000.00000 199 D83 -0.00341 -0.00035 0.000001000.00000 200 D84 0.03224 0.00596 0.000001000.00000 201 D85 -0.02988 -0.00423 0.000001000.00000 202 D86 -0.04494 0.04409 0.000001000.00000 203 D87 -0.05197 0.03800 0.000001000.00000 204 D88 -0.03724 0.02737 0.000001000.00000 205 D89 -0.05622 0.04327 0.000001000.00000 206 D90 -0.03397 0.00964 0.000001000.00000 207 D91 0.05499 -0.03766 0.000001000.00000 208 D92 -0.03000 0.04941 0.000001000.00000 209 D93 0.04642 0.00894 0.000001000.00000 210 D94 0.02045 0.00901 0.000001000.00000 211 D95 -0.00109 0.02119 0.000001000.00000 212 D96 -0.00112 0.00103 0.000001000.00000 213 D97 -0.01255 0.01817 0.000001000.00000 214 D98 -0.07025 0.02121 0.000001000.00000 215 D99 -0.07164 0.00533 0.000001000.00000 216 D100 0.12315 -0.07680 0.000001000.00000 217 D101 0.06546 -0.07376 0.000001000.00000 218 D102 0.06406 -0.08964 0.000001000.00000 219 D103 0.00034 0.00049 0.000001000.00000 220 D104 0.12369 -0.11117 0.000001000.00000 221 D105 -0.11761 0.11809 0.000001000.00000 222 D106 0.00574 0.00642 0.000001000.00000 223 D107 0.11398 -0.03517 0.000001000.00000 224 D108 0.11520 -0.02267 0.000001000.00000 225 D109 -0.07564 0.04750 0.000001000.00000 226 D110 -0.07502 0.03501 0.000001000.00000 227 D111 -0.11377 0.03553 0.000001000.00000 228 D112 -0.11315 0.02304 0.000001000.00000 229 D113 0.06968 -0.02204 0.000001000.00000 230 D114 -0.04976 0.09801 0.000001000.00000 231 D115 0.06876 -0.00621 0.000001000.00000 232 D116 -0.05069 0.11384 0.000001000.00000 233 D117 0.03849 -0.03175 0.000001000.00000 234 D118 0.06681 -0.03170 0.000001000.00000 235 D119 -0.03989 0.04965 0.000001000.00000 236 D120 -0.04195 0.03365 0.000001000.00000 237 D121 -0.02951 0.03297 0.000001000.00000 238 D122 -0.00940 -0.00250 0.000001000.00000 239 D123 0.01527 0.00109 0.000001000.00000 240 D124 0.00632 -0.02231 0.000001000.00000 241 D125 0.00668 -0.01915 0.000001000.00000 242 D126 0.03136 -0.01557 0.000001000.00000 243 D127 0.02241 -0.03896 0.000001000.00000 244 D128 -0.00628 0.00707 0.000001000.00000 245 D129 0.01840 0.01066 0.000001000.00000 246 D130 0.00945 -0.01273 0.000001000.00000 247 D131 -0.04309 0.02550 0.000001000.00000 248 D132 -0.07024 0.02672 0.000001000.00000 249 D133 0.02718 -0.03996 0.000001000.00000 250 D134 0.02809 -0.02403 0.000001000.00000 251 D135 0.01088 -0.03005 0.000001000.00000 252 D136 -0.01119 0.00152 0.000001000.00000 253 D137 0.00859 0.00049 0.000001000.00000 254 D138 -0.03715 -0.02389 0.000001000.00000 255 D139 -0.02784 0.01605 0.000001000.00000 256 D140 -0.00806 0.01502 0.000001000.00000 257 D141 -0.05380 -0.00936 0.000001000.00000 258 D142 -0.01267 -0.00308 0.000001000.00000 259 D143 0.00712 -0.00411 0.000001000.00000 260 D144 -0.03862 -0.02849 0.000001000.00000 261 D145 -0.02967 -0.00611 0.000001000.00000 262 D146 -0.03107 -0.02199 0.000001000.00000 263 D147 0.00141 0.00267 0.000001000.00000 264 D148 -0.06897 0.05580 0.000001000.00000 265 D149 0.05438 -0.05586 0.000001000.00000 266 D150 0.07072 -0.05265 0.000001000.00000 267 D151 -0.04722 0.06495 0.000001000.00000 268 D152 0.03249 0.00202 0.000001000.00000 269 D153 0.03156 0.01784 0.000001000.00000 RFO step: Lambda0=2.043744401D-08 Lambda=-1.45440157D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188799 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 -0.00001 0.00000 0.00003 0.00004 2.63499 R2 2.81534 -0.00001 0.00000 -0.00010 -0.00009 2.81524 R3 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R4 2.63953 -0.00001 0.00000 -0.00004 -0.00004 2.63950 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.63496 -0.00001 0.00000 0.00003 0.00003 2.63499 R7 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R8 2.81521 0.00001 0.00000 0.00004 0.00004 2.81525 R9 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R10 2.87644 -0.00005 0.00000 -0.00012 -0.00011 2.87632 R11 2.12819 0.00000 0.00000 -0.00005 -0.00005 2.12815 R12 2.12438 -0.00002 0.00000 -0.00029 -0.00029 2.12409 R13 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.12395 0.00000 0.00000 0.00013 0.00014 2.12409 R15 4.56715 0.00001 0.00000 -0.00110 -0.00110 4.56605 R16 5.22270 0.00004 0.00000 -0.01078 -0.01079 5.21191 R17 5.08351 0.00006 0.00000 0.00563 0.00564 5.08915 R18 6.42287 -0.00001 0.00000 0.00761 0.00760 6.43047 R19 6.27108 -0.00005 0.00000 0.01437 0.01436 6.28544 R20 5.20032 -0.00005 0.00000 0.01163 0.01162 5.21194 R21 4.56469 0.00000 0.00000 0.00129 0.00129 4.56599 R22 5.45876 0.00001 0.00000 0.00105 0.00105 5.45981 R23 7.87039 0.00012 0.00000 0.01753 0.01753 7.88792 R24 5.09521 -0.00002 0.00000 -0.00619 -0.00619 5.08902 R25 2.81226 0.00001 0.00000 0.00002 0.00002 2.81227 R26 2.66466 -0.00001 0.00000 0.00006 0.00007 2.66472 R27 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R28 2.66343 0.00012 0.00000 0.00039 0.00039 2.66383 R29 2.30609 0.00029 0.00000 0.00039 0.00039 2.30648 R30 2.66392 -0.00004 0.00000 -0.00009 -0.00009 2.66383 R31 2.81223 0.00003 0.00000 0.00005 0.00005 2.81227 R32 2.30652 -0.00007 0.00000 -0.00004 -0.00004 2.30648 R33 2.06465 0.00000 0.00000 0.00003 0.00003 2.06467 R34 4.10149 0.00002 0.00000 -0.00003 -0.00003 4.10146 R35 4.10141 0.00002 0.00000 0.00004 0.00004 4.10145 A1 2.08925 0.00000 0.00000 -0.00019 -0.00018 2.08907 A2 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10281 A3 2.02194 0.00000 0.00000 0.00015 0.00014 2.02209 A4 2.06154 -0.00001 0.00000 -0.00002 -0.00002 2.06152 A5 2.10776 0.00000 0.00000 0.00003 0.00003 2.10780 A6 2.10129 0.00000 0.00000 0.00000 -0.00001 2.10129 A7 2.06147 0.00000 0.00000 0.00005 0.00005 2.06152 A8 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A9 2.10786 0.00000 0.00000 -0.00007 -0.00007 2.10780 A10 2.08890 0.00000 0.00000 0.00016 0.00016 2.08907 A11 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A12 2.02208 0.00001 0.00000 0.00001 0.00001 2.02209 A13 1.98109 -0.00001 0.00000 0.00017 0.00017 1.98125 A14 1.87294 0.00000 0.00000 0.00006 0.00006 1.87299 A15 1.92402 0.00001 0.00000 0.00015 0.00014 1.92416 A16 1.90488 0.00000 0.00000 0.00025 0.00025 1.90514 A17 1.92108 0.00000 0.00000 -0.00077 -0.00077 1.92031 A18 1.85485 -0.00001 0.00000 0.00018 0.00018 1.85503 A19 1.98134 0.00001 0.00000 -0.00009 -0.00009 1.98125 A20 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A21 1.92434 0.00000 0.00000 -0.00018 -0.00018 1.92415 A22 1.90523 -0.00001 0.00000 -0.00010 -0.00009 1.90514 A23 1.92005 0.00000 0.00000 0.00026 0.00026 1.92031 A24 1.85496 0.00000 0.00000 0.00007 0.00007 1.85503 A25 1.86275 -0.00001 0.00000 0.00161 0.00161 1.86437 A26 1.95127 0.00000 0.00000 0.00414 0.00414 1.95541 A27 2.19601 0.00002 0.00000 -0.00070 -0.00070 2.19531 A28 0.84347 0.00006 0.00000 0.00073 0.00073 0.84420 A29 1.21656 0.00000 0.00000 -0.00172 -0.00172 1.21484 A30 1.54904 0.00000 0.00000 -0.00274 -0.00273 1.54631 A31 1.95874 0.00002 0.00000 -0.00334 -0.00334 1.95540 A32 1.86544 0.00001 0.00000 -0.00104 -0.00105 1.86438 A33 1.32580 0.00000 0.00000 -0.00077 -0.00078 1.32503 A34 1.58721 0.00000 0.00000 -0.00323 -0.00323 1.58398 A35 2.19427 0.00000 0.00000 0.00109 0.00108 2.19535 A36 0.76039 0.00003 0.00000 -0.00112 -0.00112 0.75927 A37 0.75508 0.00001 0.00000 -0.00119 -0.00119 0.75389 A38 0.64448 0.00003 0.00000 -0.00157 -0.00156 0.64292 A39 1.22005 -0.00001 0.00000 -0.00061 -0.00061 1.21945 A40 0.75725 0.00001 0.00000 -0.00214 -0.00214 0.75512 A41 0.75760 0.00000 0.00000 -0.00139 -0.00139 0.75620 A42 1.18845 -0.00001 0.00000 -0.00154 -0.00154 1.18691 A43 0.86217 0.00001 0.00000 -0.00093 -0.00093 0.86123 A44 0.51667 0.00004 0.00000 -0.00178 -0.00177 0.51490 A45 0.84484 -0.00002 0.00000 -0.00063 -0.00063 0.84421 A46 0.95773 0.00004 0.00000 -0.00300 -0.00300 0.95473 A47 0.99167 0.00003 0.00000 -0.00229 -0.00229 0.98938 A48 0.92718 -0.00001 0.00000 0.00040 0.00039 0.92757 A49 1.34966 0.00002 0.00000 -0.00239 -0.00238 1.34728 A50 2.72558 0.00000 0.00000 -0.00114 -0.00115 2.72442 A51 1.86712 -0.00001 0.00000 0.00014 0.00014 1.86726 A52 2.10125 0.00002 0.00000 0.00030 0.00031 2.10156 A53 2.19920 0.00000 0.00000 -0.00042 -0.00042 2.19877 A54 0.76261 -0.00001 0.00000 -0.00242 -0.00242 0.76019 A55 1.61223 0.00002 0.00000 -0.00043 -0.00044 1.61179 A56 1.90340 0.00001 0.00000 -0.00010 -0.00011 1.90329 A57 2.35364 0.00000 0.00000 -0.00007 -0.00007 2.35357 A58 2.02615 -0.00001 0.00000 0.00017 0.00017 2.02632 A59 0.85729 -0.00001 0.00000 -0.00031 -0.00031 0.85698 A60 1.76319 -0.00001 0.00000 -0.00232 -0.00233 1.76086 A61 1.88360 -0.00004 0.00000 -0.00009 -0.00009 1.88351 A62 1.90310 0.00003 0.00000 0.00019 0.00019 1.90329 A63 2.02651 -0.00004 0.00000 -0.00020 -0.00019 2.02632 A64 2.35357 0.00001 0.00000 0.00000 0.00000 2.35357 A65 2.23017 0.00001 0.00000 -0.00242 -0.00242 2.22775 A66 1.86740 0.00001 0.00000 -0.00014 -0.00013 1.86726 A67 2.19882 -0.00001 0.00000 -0.00004 -0.00004 2.19878 A68 2.10191 0.00000 0.00000 -0.00035 -0.00036 2.10155 A69 0.53059 -0.00003 0.00000 -0.00280 -0.00280 0.52779 A70 1.61809 0.00000 0.00000 0.00044 0.00044 1.61853 A71 1.74209 0.00000 0.00000 -0.00026 -0.00026 1.74183 A72 1.70269 -0.00001 0.00000 -0.00006 -0.00006 1.70263 A73 1.61909 -0.00001 0.00000 -0.00058 -0.00057 1.61852 A74 1.74158 0.00000 0.00000 0.00027 0.00026 1.74184 A75 1.70266 0.00000 0.00000 -0.00003 -0.00003 1.70263 A76 1.73902 -0.00002 0.00000 -0.00087 -0.00088 1.73814 A77 1.87566 0.00001 0.00000 -0.00049 -0.00050 1.87516 A78 1.56306 0.00001 0.00000 0.00118 0.00118 1.56424 A79 1.87467 -0.00001 0.00000 0.00050 0.00050 1.87516 A80 1.73696 -0.00001 0.00000 0.00120 0.00120 1.73816 A81 1.56476 0.00001 0.00000 -0.00054 -0.00053 1.56422 D1 0.59961 0.00000 0.00000 0.00007 0.00007 0.59968 D2 -2.71115 0.00000 0.00000 0.00010 0.00010 -2.71105 D3 -2.94900 0.00000 0.00000 -0.00005 -0.00005 -2.94904 D4 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D5 -0.57198 0.00000 0.00000 -0.00186 -0.00186 -0.57384 D6 1.53476 -0.00001 0.00000 -0.00201 -0.00201 1.53275 D7 -2.73529 -0.00001 0.00000 -0.00200 -0.00200 -2.73729 D8 2.95841 0.00000 0.00000 -0.00172 -0.00172 2.95669 D9 -1.21804 -0.00001 0.00000 -0.00187 -0.00187 -1.21990 D10 0.79510 -0.00001 0.00000 -0.00186 -0.00186 0.79324 D11 -0.00076 0.00000 0.00000 0.00076 0.00076 0.00000 D12 2.97253 0.00000 0.00000 0.00059 0.00059 2.97312 D13 -2.97384 0.00000 0.00000 0.00072 0.00072 -2.97312 D14 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D15 -0.59992 0.00000 0.00000 0.00024 0.00024 -0.59968 D16 2.94920 0.00000 0.00000 -0.00016 -0.00016 2.94904 D17 2.71064 0.00000 0.00000 0.00041 0.00041 2.71104 D18 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D19 0.57586 -0.00001 0.00000 -0.00201 -0.00201 0.57385 D20 -1.53026 0.00000 0.00000 -0.00247 -0.00247 -1.53274 D21 2.74010 0.00000 0.00000 -0.00279 -0.00279 2.73731 D22 -2.95504 0.00000 0.00000 -0.00165 -0.00165 -2.95668 D23 1.22202 0.00000 0.00000 -0.00211 -0.00211 1.21991 D24 -0.79080 0.00000 0.00000 -0.00243 -0.00243 -0.79323 D25 -0.00263 0.00001 0.00000 0.00262 0.00262 -0.00001 D26 -2.09108 0.00001 0.00000 0.00270 0.00270 -2.08839 D27 2.16301 0.00001 0.00000 0.00252 0.00252 2.16553 D28 2.08539 0.00000 0.00000 0.00298 0.00298 2.08837 D29 -0.00307 0.00001 0.00000 0.00305 0.00305 -0.00001 D30 -2.03216 0.00001 0.00000 0.00288 0.00288 -2.02928 D31 -2.16846 -0.00001 0.00000 0.00290 0.00291 -2.16555 D32 2.02627 -0.00001 0.00000 0.00298 0.00298 2.02925 D33 -0.00282 0.00000 0.00000 0.00280 0.00281 -0.00001 D34 -0.74484 0.00000 0.00000 0.00412 0.00413 -0.74072 D35 -1.30475 -0.00002 0.00000 0.00264 0.00265 -1.30211 D36 -0.37053 0.00006 0.00000 0.00606 0.00605 -0.36448 D37 1.45368 0.00000 0.00000 0.00389 0.00389 1.45756 D38 0.89377 -0.00002 0.00000 0.00241 0.00241 0.89618 D39 1.82799 0.00006 0.00000 0.00582 0.00581 1.83380 D40 -2.76903 0.00000 0.00000 0.00388 0.00389 -2.76515 D41 2.95424 -0.00002 0.00000 0.00240 0.00241 2.95665 D42 -2.39472 0.00005 0.00000 0.00582 0.00581 -2.38891 D43 1.13056 0.00000 0.00000 0.00006 0.00006 1.13061 D44 1.43502 0.00000 0.00000 0.00022 0.00022 1.43524 D45 1.29997 0.00000 0.00000 0.00217 0.00216 1.30213 D46 0.73718 0.00000 0.00000 0.00356 0.00356 0.74074 D47 0.70265 0.00000 0.00000 0.00093 0.00094 0.70358 D48 1.66898 0.00004 0.00000 -0.00060 -0.00060 1.66838 D49 0.35955 0.00001 0.00000 0.00495 0.00496 0.36450 D50 -1.06778 -0.00001 0.00000 0.00011 0.00011 -1.06766 D51 -0.76331 -0.00001 0.00000 0.00028 0.00028 -0.76303 D52 -0.89836 -0.00001 0.00000 0.00222 0.00222 -0.89614 D53 -1.46115 -0.00001 0.00000 0.00362 0.00362 -1.45753 D54 -1.49569 -0.00001 0.00000 0.00099 0.00099 -1.49469 D55 -0.52935 0.00002 0.00000 -0.00055 -0.00054 -0.52989 D56 -1.83878 0.00000 0.00000 0.00500 0.00501 -1.83377 D57 -3.12819 -0.00001 0.00000 0.00005 0.00005 -3.12814 D58 -2.82373 0.00000 0.00000 0.00022 0.00022 -2.82351 D59 -2.95878 -0.00001 0.00000 0.00216 0.00216 -2.95662 D60 2.76162 0.00000 0.00000 0.00356 0.00356 2.76518 D61 2.72708 0.00000 0.00000 0.00093 0.00093 2.72801 D62 -2.58976 0.00003 0.00000 -0.00061 -0.00061 -2.59037 D63 2.38399 0.00001 0.00000 0.00494 0.00495 2.38894 D64 -1.20195 -0.00001 0.00000 -0.00218 -0.00218 -1.20412 D65 0.07556 -0.00001 0.00000 -0.00552 -0.00552 0.07004 D66 -0.93702 0.00001 0.00000 -0.00143 -0.00144 -0.93846 D67 -0.32004 0.00003 0.00000 -0.00448 -0.00448 -0.32452 D68 -3.01748 -0.00002 0.00000 0.00282 0.00281 -3.01466 D69 -2.40050 0.00001 0.00000 -0.00022 -0.00023 -2.40073 D70 -1.41892 -0.00005 0.00000 -0.00418 -0.00417 -1.42309 D71 0.12252 -0.00002 0.00000 0.00334 0.00335 0.12587 D72 0.08132 -0.00001 0.00000 -0.00846 -0.00846 0.07286 D73 -2.83183 -0.00002 0.00000 -0.00499 -0.00499 -2.83682 D74 2.65819 0.00000 0.00000 -0.00411 -0.00410 2.65408 D75 -2.03777 0.00003 0.00000 -0.00677 -0.00676 -2.04453 D76 2.57638 0.00000 0.00000 -0.00424 -0.00423 2.57215 D77 1.10446 0.00000 0.00000 0.00140 0.00140 1.10586 D78 3.13739 0.00002 0.00000 0.00422 0.00423 -3.14157 D79 2.33890 0.00001 0.00000 0.00281 0.00281 2.34171 D80 -2.91578 0.00001 0.00000 0.00468 0.00468 -2.91109 D81 0.93963 0.00000 0.00000 -0.00119 -0.00119 0.93844 D82 1.17114 -0.00001 0.00000 0.00185 0.00185 1.17299 D83 1.74148 -0.00001 0.00000 0.00132 0.00131 1.74280 D84 0.12120 -0.00002 0.00000 0.00308 0.00308 0.12428 D85 3.01179 -0.00002 0.00000 0.00291 0.00291 3.01471 D86 -1.37487 -0.00001 0.00000 -0.00417 -0.00417 -1.37904 D87 3.10370 0.00000 0.00000 -0.00155 -0.00155 3.10216 D88 2.52232 -0.00003 0.00000 -0.00042 -0.00042 2.52190 D89 -3.13042 0.00001 0.00000 -0.00154 -0.00154 -3.13196 D90 1.41830 0.00000 0.00000 0.00030 0.00030 1.41860 D91 0.92887 -0.00002 0.00000 0.00257 0.00256 0.93144 D92 1.85706 0.00001 0.00000 0.00302 0.00303 1.86009 D93 -2.95492 -0.00003 0.00000 0.00503 0.00503 -2.94988 D94 2.85037 -0.00001 0.00000 0.00439 0.00439 2.85476 D95 2.19437 -0.00001 0.00000 0.00334 0.00335 2.19772 D96 3.13671 -0.00002 0.00000 0.00491 0.00491 -3.14156 D97 -1.56484 0.00000 0.00000 0.00393 0.00393 -1.56091 D98 -0.00915 0.00000 0.00000 -0.00078 -0.00078 -0.00994 D99 3.12876 0.00004 0.00000 -0.00003 -0.00002 3.12873 D100 2.04660 0.00000 0.00000 0.00402 0.00402 2.05062 D101 -2.68091 0.00000 0.00000 -0.00070 -0.00069 -2.68160 D102 0.45700 0.00004 0.00000 0.00006 0.00006 0.45707 D103 -0.00105 0.00000 0.00000 0.00105 0.00105 0.00001 D104 -2.64019 -0.00001 0.00000 0.00223 0.00223 -2.63797 D105 2.63676 0.00001 0.00000 0.00122 0.00122 2.63798 D106 -0.00239 0.00000 0.00000 0.00240 0.00240 0.00001 D107 0.01599 0.00000 0.00000 0.00016 0.00016 0.01615 D108 -3.12270 -0.00003 0.00000 -0.00044 -0.00044 -3.12314 D109 1.07951 -0.00002 0.00000 0.00311 0.00311 1.08261 D110 -2.06460 -0.00001 0.00000 0.00331 0.00331 -2.06129 D111 -0.01664 0.00000 0.00000 0.00050 0.00050 -0.01614 D112 3.12244 0.00001 0.00000 0.00070 0.00070 3.12314 D113 0.01092 0.00000 0.00000 -0.00099 -0.00099 0.00993 D114 2.68357 0.00001 0.00000 -0.00198 -0.00198 2.68159 D115 -3.12749 -0.00001 0.00000 -0.00125 -0.00125 -3.12874 D116 -0.45484 0.00000 0.00000 -0.00224 -0.00224 -0.45708 D117 -1.19656 -0.00001 0.00000 0.00015 0.00015 -1.19641 D118 1.77586 -0.00001 0.00000 0.00018 0.00018 1.77605 D119 1.15336 0.00000 0.00000 -0.00155 -0.00155 1.15181 D120 -3.02308 0.00000 0.00000 -0.00170 -0.00170 -3.02478 D121 -1.00995 0.00000 0.00000 -0.00169 -0.00169 -1.01164 D122 1.03930 -0.00001 0.00000 -0.00317 -0.00317 1.03613 D123 2.98177 0.00000 0.00000 -0.00268 -0.00268 2.97909 D124 -1.19245 0.00000 0.00000 -0.00303 -0.00303 -1.19549 D125 -1.06860 0.00000 0.00000 -0.00304 -0.00304 -1.07164 D126 0.87387 0.00000 0.00000 -0.00255 -0.00255 0.87132 D127 2.98283 0.00000 0.00000 -0.00290 -0.00290 2.97993 D128 -3.12790 -0.00001 0.00000 -0.00311 -0.00311 -3.13101 D129 -1.18543 0.00000 0.00000 -0.00262 -0.00262 -1.18805 D130 0.92353 0.00000 0.00000 -0.00297 -0.00297 0.92056 D131 1.19619 0.00000 0.00000 0.00023 0.00023 1.19642 D132 -1.77644 0.00000 0.00000 0.00040 0.00040 -1.77604 D133 -1.15026 0.00000 0.00000 -0.00153 -0.00153 -1.15180 D134 3.02680 0.00000 0.00000 -0.00199 -0.00200 3.02480 D135 1.01397 0.00001 0.00000 -0.00231 -0.00232 1.01166 D136 -2.97627 0.00001 0.00000 -0.00285 -0.00285 -2.97912 D137 -1.03297 -0.00001 0.00000 -0.00320 -0.00320 -1.03617 D138 1.19875 -0.00001 0.00000 -0.00330 -0.00331 1.19545 D139 -0.86858 0.00001 0.00000 -0.00277 -0.00277 -0.87135 D140 1.07472 -0.00001 0.00000 -0.00312 -0.00312 1.07160 D141 -2.97674 -0.00001 0.00000 -0.00322 -0.00323 -2.97997 D142 1.19072 0.00001 0.00000 -0.00270 -0.00270 1.18802 D143 3.13402 -0.00001 0.00000 -0.00305 -0.00305 3.13097 D144 -0.91744 0.00000 0.00000 -0.00315 -0.00316 -0.92060 D145 1.94085 0.00000 0.00000 -0.00162 -0.00163 1.93922 D146 -1.20442 0.00004 0.00000 -0.00087 -0.00087 -1.20529 D147 -0.00365 0.00001 0.00000 0.00368 0.00368 0.00002 D148 -1.85522 0.00002 0.00000 0.00218 0.00218 -1.85304 D149 1.78882 0.00002 0.00000 0.00335 0.00335 1.79217 D150 1.85052 -0.00001 0.00000 0.00255 0.00255 1.85306 D151 -1.79486 0.00000 0.00000 0.00272 0.00272 -1.79214 D152 -1.93727 0.00002 0.00000 -0.00197 -0.00197 -1.93924 D153 1.20750 0.00001 0.00000 -0.00223 -0.00223 1.20527 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009020 0.001800 NO RMS Displacement 0.001888 0.001200 NO Predicted change in Energy=-7.169758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.124942 4.572734 -0.010031 2 6 0 6.345128 3.898003 0.002993 3 6 0 6.324988 2.501403 0.009542 4 6 0 5.085850 1.862046 0.002678 5 6 0 3.934356 2.476547 0.720902 6 6 0 3.956300 3.998456 0.713762 7 1 0 5.088287 5.658334 -0.197326 8 1 0 7.289243 4.440022 -0.151072 9 1 0 7.253059 1.930964 -0.139305 10 1 0 5.017882 0.776245 -0.174433 11 1 0 3.969997 2.111438 1.785645 12 1 0 2.964605 2.103567 0.292082 13 1 0 4.002584 4.372361 1.775037 14 1 0 2.997654 4.395206 0.281317 15 6 0 4.646538 2.509403 -2.021808 16 6 0 3.220052 2.094718 -2.110613 17 8 0 2.408117 3.246153 -2.155673 18 6 0 3.252886 4.374098 -2.121288 19 6 0 4.666848 3.919352 -2.028415 20 8 0 2.635987 1.023841 -2.153073 21 8 0 2.699900 5.460909 -2.173846 22 1 0 5.475995 4.547898 -2.407806 23 1 0 5.437203 1.854290 -2.395178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393931 1.396761 0.000000 4 C 2.710999 2.393931 1.394376 0.000000 5 C 2.519079 2.889248 2.494348 1.489764 0.000000 6 C 1.489763 2.494350 2.889252 2.519082 1.522085 7 H 1.102249 2.172220 3.396828 3.801554 3.506918 8 H 2.172948 1.099487 2.171136 3.394781 3.983822 9 H 3.394781 2.171136 1.099487 2.172948 3.471514 10 H 3.801554 3.396828 2.172221 1.102249 2.206055 11 H 3.258270 3.465676 2.975330 2.118087 1.126167 12 H 3.294709 3.838165 3.395625 2.154476 1.124018 13 H 2.118089 2.975343 3.465691 3.258282 2.170246 14 H 2.154473 3.395623 3.838164 3.294708 2.179885 15 C 2.921207 2.985504 2.635079 2.170394 2.833856 16 C 3.765848 4.181539 3.781677 2.828664 2.945081 17 O 3.707389 4.537048 4.537035 3.707356 3.346099 18 C 2.828685 3.781693 4.181535 3.765820 3.484702 19 C 2.170399 2.635090 2.985512 2.921201 3.190138 20 O 4.835511 5.164026 4.524248 3.369226 3.472153 21 O 3.369241 4.524267 5.164022 4.835477 4.337035 22 H 2.423465 2.643805 3.279101 3.629938 4.056595 23 H 3.629926 3.279072 2.643784 2.423473 3.515068 6 7 8 9 10 6 C 0.000000 7 H 2.206053 0.000000 8 H 3.471516 2.516074 0.000000 9 H 3.983826 4.310788 2.509346 0.000000 10 H 3.506921 4.882651 4.310788 2.516074 0.000000 11 H 2.170244 4.214643 4.493391 3.810052 2.592818 12 H 2.179881 4.169642 4.935372 4.313551 2.489049 13 H 1.126166 2.592816 3.810065 4.493408 4.214655 14 H 1.124020 2.489044 4.313549 4.935371 4.169641 15 C 3.190149 3.666012 3.769726 3.266858 2.560180 16 C 3.484735 4.455372 5.089064 4.491995 2.952855 17 O 3.346115 4.103298 5.410096 5.410077 4.103246 18 C 2.945065 2.952896 4.492024 5.089062 4.455334 19 C 2.833844 2.560187 3.266875 3.769737 3.666006 20 O 4.337085 5.596182 6.109918 5.118153 3.106403 21 O 3.472116 3.106446 5.118193 6.109921 5.596139 22 H 3.515046 2.503919 2.896956 3.892608 4.407175 23 H 4.056603 4.407159 3.892566 2.896925 2.503940 11 12 13 14 15 11 H 0.000000 12 H 1.800446 0.000000 13 H 2.261183 2.902410 0.000000 14 H 2.902422 2.291903 1.800446 0.000000 15 C 3.887515 2.889236 4.278004 3.402860 0.000000 16 C 3.967810 2.416252 4.571465 3.326114 1.488192 17 O 4.388739 2.758022 4.388752 2.758042 2.360350 18 C 4.571434 3.326075 3.967795 2.416216 2.330076 19 C 4.277991 3.402854 3.887507 2.889205 1.410111 20 O 4.298366 2.693061 5.339496 4.174106 2.503286 21 O 5.339445 4.174041 4.298325 2.692992 3.538914 22 H 5.078326 4.423938 4.438235 3.660174 2.234381 23 H 4.438253 3.660224 5.078336 4.423943 1.092578 16 17 18 19 20 16 C 0.000000 17 O 1.409636 0.000000 18 C 2.279642 1.409637 0.000000 19 C 2.330079 2.360351 1.488190 0.000000 20 O 1.220538 2.233966 3.406729 3.538916 0.000000 21 O 3.406729 2.233968 1.220538 2.503284 4.437578 22 H 3.345998 3.342153 2.248225 1.092578 4.533158 23 H 2.248230 3.342156 3.345996 2.234377 2.931735 21 22 23 21 O 0.000000 22 H 2.931729 0.000000 23 H 4.533157 2.693917 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 1.370653 1.355491 0.134220 2 6 0 2.306633 0.698339 -0.663513 3 6 0 2.306608 -0.698422 -0.663486 4 6 0 1.370602 -1.355508 0.134272 5 6 0 0.965821 -0.761017 1.438928 6 6 0 0.965844 0.761067 1.438898 7 1 0 1.211833 2.441317 0.030737 8 1 0 2.915055 1.254606 -1.391017 9 1 0 2.915009 -1.254740 -1.390968 10 1 0 1.211743 -2.441333 0.030830 11 1 0 1.692791 -1.130561 2.215590 12 1 0 -0.044962 -1.145902 1.744864 13 1 0 1.692815 1.130622 2.215554 14 1 0 -0.044932 1.146000 1.744806 15 6 0 -0.292084 -0.705062 -1.099828 16 6 0 -1.425092 -1.139815 -0.238435 17 8 0 -2.077227 0.000014 0.273994 18 6 0 -1.425070 1.139828 -0.238444 19 6 0 -0.292074 0.705050 -1.099837 20 8 0 -1.885950 -2.218776 0.097963 21 8 0 -1.885903 2.218801 0.097951 22 1 0 0.066127 1.346947 -1.908160 23 1 0 0.066115 -1.346969 -1.908144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200747 0.8808661 0.6754185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604095856 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198512455E-01 A.U. after 19 cycles Convg = 0.4135D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-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 0.000000048 -0.000000268 0.000000168 2 6 -0.000000411 -0.000000424 0.000000009 3 6 -0.000000074 0.000000534 -0.000000164 4 6 0.000000094 0.000000478 0.000000164 5 6 -0.000000209 0.000002478 0.000000382 6 6 -0.000000442 -0.000002072 -0.000000495 7 1 0.000000116 0.000000034 -0.000000042 8 1 -0.000000015 0.000000008 0.000000041 9 1 -0.000000009 0.000000027 0.000000035 10 1 -0.000000021 0.000000000 0.000000091 11 1 -0.000000149 0.000000246 -0.000000204 12 1 0.000000417 0.000000251 -0.000000224 13 1 0.000000038 -0.000000434 -0.000000147 14 1 0.000000894 -0.000001015 0.000000821 15 6 -0.000000892 0.000000819 -0.000000007 16 6 -0.000001508 -0.000001476 -0.000000274 17 8 0.000001597 0.000001005 -0.000000499 18 6 -0.000003500 0.000002602 -0.000000372 19 6 -0.000000351 -0.000001053 -0.000000098 20 8 0.000002334 0.000006247 0.000000492 21 8 0.000002278 -0.000007538 0.000000277 22 1 0.000000121 -0.000000098 -0.000000002 23 1 -0.000000358 -0.000000351 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007538 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005300 RMS 0.000000577 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05639 0.00037 0.00157 0.00260 0.00377 Eigenvalues --- 0.00461 0.00512 0.00597 0.00720 0.00884 Eigenvalues --- 0.01142 0.01251 0.01453 0.01595 0.01757 Eigenvalues --- 0.01975 0.02033 0.02124 0.02145 0.02388 Eigenvalues --- 0.02422 0.02609 0.02860 0.03308 0.03446 Eigenvalues --- 0.03578 0.03744 0.03965 0.04248 0.04532 Eigenvalues --- 0.05661 0.05823 0.07319 0.08147 0.09652 Eigenvalues --- 0.09736 0.10996 0.11139 0.13036 0.15956 Eigenvalues --- 0.17587 0.20981 0.22282 0.25494 0.25752 Eigenvalues --- 0.28180 0.28960 0.30389 0.32744 0.33354 Eigenvalues --- 0.34634 0.35585 0.36282 0.36295 0.36524 Eigenvalues --- 0.37028 0.37328 0.42472 0.49580 0.52411 Eigenvalues --- 0.62591 0.72077 0.868451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 R26 D17 R22 1 0.52314 0.49549 -0.13798 0.12519 0.12448 D15 R1 D2 D1 R6 1 0.12404 -0.12376 -0.12370 -0.12369 -0.12358 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04362 -0.12376 0.00000 -0.05639 2 R2 0.01757 -0.01551 0.00000 0.00037 3 R3 0.00411 -0.00134 0.00000 0.00157 4 R4 -0.03209 0.12244 0.00000 0.00260 5 R5 0.00018 0.00040 0.00000 0.00377 6 R6 0.04539 -0.12358 0.00000 0.00461 7 R7 0.00018 0.00073 0.00000 0.00512 8 R8 0.02265 -0.01170 0.00000 0.00597 9 R9 0.00411 -0.00208 0.00000 0.00720 10 R10 0.01417 0.00712 0.00000 0.00884 11 R11 -0.00493 0.00114 0.00000 0.01142 12 R12 -0.00887 0.00597 0.00000 0.01251 13 R13 -0.00482 0.00188 0.00000 0.01453 14 R14 -0.00349 0.00833 0.00000 0.01595 15 R15 -0.00264 0.06208 0.00000 0.01757 16 R16 -0.08455 0.03397 0.00000 0.01975 17 R17 0.15336 0.01283 0.00000 0.02033 18 R18 -0.05601 0.05574 0.00000 0.02124 19 R19 0.04016 0.01136 0.00000 0.02145 20 R20 -0.04812 0.01104 0.00000 0.02388 21 R21 0.03568 0.03078 0.00000 0.02422 22 R22 -0.09465 0.12448 0.00000 0.02609 23 R23 0.13743 -0.02502 0.00000 0.02860 24 R24 0.18277 -0.01914 0.00000 0.03308 25 R25 0.00347 0.00656 0.00000 0.03446 26 R26 0.05200 -0.13798 0.00000 0.03578 27 R27 0.00774 -0.00584 0.00000 0.03744 28 R28 0.00776 0.00514 0.00000 0.03965 29 R29 -0.01971 -0.00422 0.00000 0.04248 30 R30 0.00077 0.00045 0.00000 0.04532 31 R31 -0.00290 0.00751 0.00000 0.05661 32 R32 -0.01491 -0.00383 0.00000 0.05823 33 R33 0.00774 -0.00513 0.00000 0.07319 34 R34 -0.36043 0.49549 0.00000 0.08147 35 R35 -0.36509 0.52314 0.00000 0.09652 36 A1 -0.03107 0.03358 0.00000 0.09736 37 A2 -0.01027 0.01877 0.00000 0.10996 38 A3 -0.00750 -0.00203 0.00000 0.11139 39 A4 -0.01146 0.01424 0.00000 0.13036 40 A5 0.00644 0.02341 0.00000 0.15956 41 A6 0.00915 -0.03710 0.00000 0.17587 42 A7 -0.00974 0.01831 0.00000 0.20981 43 A8 0.00796 -0.03928 0.00000 0.22282 44 A9 0.00576 0.02138 0.00000 0.25494 45 A10 -0.03086 0.03343 0.00000 0.25752 46 A11 -0.01200 0.01438 0.00000 0.28180 47 A12 -0.00466 0.00406 0.00000 0.28960 48 A13 -0.01461 0.01356 0.00000 0.30389 49 A14 0.00690 -0.02815 0.00000 0.32744 50 A15 -0.00071 0.02535 0.00000 0.33354 51 A16 0.00271 -0.00393 0.00000 0.34634 52 A17 -0.00381 -0.01492 0.00000 0.35585 53 A18 0.01163 0.00716 0.00000 0.36282 54 A19 -0.01236 0.01947 0.00000 0.36295 55 A20 0.00601 -0.03292 0.00000 0.36524 56 A21 -0.00598 0.02073 0.00000 0.37028 57 A22 0.00114 -0.00422 0.00000 0.37328 58 A23 0.00257 -0.01045 0.00000 0.42472 59 A24 0.01031 0.00576 0.00000 0.49580 60 A25 -0.03694 0.05641 0.00000 0.52411 61 A26 -0.02717 0.05339 0.00000 0.62591 62 A27 -0.05782 0.04472 0.00000 0.72077 63 A28 0.00100 -0.00252 -0.00001 0.86845 64 A29 -0.05908 0.07436 0.000001000.00000 65 A30 -0.03817 0.05158 0.000001000.00000 66 A31 -0.04487 0.05616 0.000001000.00000 67 A32 -0.04942 0.06048 0.000001000.00000 68 A33 -0.06019 0.07234 0.000001000.00000 69 A34 -0.02930 0.03737 0.000001000.00000 70 A35 -0.06672 0.04851 0.000001000.00000 71 A36 0.00911 -0.01078 0.000001000.00000 72 A37 0.01633 -0.02184 0.000001000.00000 73 A38 -0.01857 0.00454 0.000001000.00000 74 A39 -0.00573 -0.02219 0.000001000.00000 75 A40 -0.00129 -0.00297 0.000001000.00000 76 A41 0.00527 -0.01857 0.000001000.00000 77 A42 -0.01749 0.00072 0.000001000.00000 78 A43 0.01256 -0.01826 0.000001000.00000 79 A44 -0.02102 0.00668 0.000001000.00000 80 A45 -0.00466 0.00347 0.000001000.00000 81 A46 -0.02084 0.00364 0.000001000.00000 82 A47 -0.01463 -0.01472 0.000001000.00000 83 A48 -0.01446 -0.00945 0.000001000.00000 84 A49 -0.03112 0.00904 0.000001000.00000 85 A50 0.06258 -0.07918 0.000001000.00000 86 A51 -0.00846 0.02190 0.000001000.00000 87 A52 0.01063 0.03698 0.000001000.00000 88 A53 -0.06437 -0.00676 0.000001000.00000 89 A54 -0.00441 -0.01020 0.000001000.00000 90 A55 -0.05209 0.03996 0.000001000.00000 91 A56 -0.00073 -0.01942 0.000001000.00000 92 A57 -0.02728 0.01416 0.000001000.00000 93 A58 0.02801 0.00523 0.000001000.00000 94 A59 0.01320 -0.01209 0.000001000.00000 95 A60 0.03700 -0.00254 0.000001000.00000 96 A61 0.00938 -0.00660 0.000001000.00000 97 A62 0.00057 -0.02092 0.000001000.00000 98 A63 0.03005 0.01262 0.000001000.00000 99 A64 -0.03062 0.00827 0.000001000.00000 100 A65 0.06499 -0.08001 0.000001000.00000 101 A66 -0.00290 0.02571 0.000001000.00000 102 A67 -0.03373 0.03979 0.000001000.00000 103 A68 -0.02237 -0.00820 0.000001000.00000 104 A69 -0.00905 -0.00285 0.000001000.00000 105 A70 0.04205 -0.03049 0.000001000.00000 106 A71 0.03881 -0.06851 0.000001000.00000 107 A72 0.04289 -0.02842 0.000001000.00000 108 A73 0.04195 -0.03743 0.000001000.00000 109 A74 0.03397 -0.07055 0.000001000.00000 110 A75 0.04429 -0.02357 0.000001000.00000 111 A76 0.05816 -0.05296 0.000001000.00000 112 A77 0.01868 -0.01205 0.000001000.00000 113 A78 0.04888 -0.03675 0.000001000.00000 114 A79 0.01353 -0.00987 0.000001000.00000 115 A80 0.05865 -0.05303 0.000001000.00000 116 A81 0.04402 -0.05261 0.000001000.00000 117 D1 0.10324 -0.12369 0.000001000.00000 118 D2 0.13165 -0.12370 0.000001000.00000 119 D3 -0.03559 0.01712 0.000001000.00000 120 D4 -0.00719 0.01711 0.000001000.00000 121 D5 -0.10451 0.11818 0.000001000.00000 122 D6 -0.10660 0.10222 0.000001000.00000 123 D7 -0.09414 0.10154 0.000001000.00000 124 D8 0.02843 -0.02057 0.000001000.00000 125 D9 0.02634 -0.03653 0.000001000.00000 126 D10 0.03879 -0.03721 0.000001000.00000 127 D11 0.00311 -0.00088 0.000001000.00000 128 D12 0.03006 0.00406 0.000001000.00000 129 D13 -0.02492 -0.00694 0.000001000.00000 130 D14 0.00203 -0.00200 0.000001000.00000 131 D15 -0.10222 0.12404 0.000001000.00000 132 D16 0.03227 -0.02255 0.000001000.00000 133 D17 -0.12948 0.12519 0.000001000.00000 134 D18 0.00501 -0.02140 0.000001000.00000 135 D19 0.08949 -0.11800 0.000001000.00000 136 D20 0.09040 -0.10203 0.000001000.00000 137 D21 0.07314 -0.10805 0.000001000.00000 138 D22 -0.04029 0.02397 0.000001000.00000 139 D23 -0.03939 0.03994 0.000001000.00000 140 D24 -0.05664 0.03393 0.000001000.00000 141 D25 0.00969 -0.00086 0.000001000.00000 142 D26 0.00928 0.03123 0.000001000.00000 143 D27 -0.00527 0.03264 0.000001000.00000 144 D28 0.01087 -0.03053 0.000001000.00000 145 D29 0.01045 0.00156 0.000001000.00000 146 D30 -0.00409 0.00297 0.000001000.00000 147 D31 0.02431 -0.03263 0.000001000.00000 148 D32 0.02389 -0.00055 0.000001000.00000 149 D33 0.00934 0.00086 0.000001000.00000 150 D34 0.04676 -0.04539 0.000001000.00000 151 D35 0.04350 -0.05397 0.000001000.00000 152 D36 0.03007 -0.02642 0.000001000.00000 153 D37 0.02473 -0.02051 0.000001000.00000 154 D38 0.02147 -0.02909 0.000001000.00000 155 D39 0.00804 -0.00153 0.000001000.00000 156 D40 0.03256 -0.02894 0.000001000.00000 157 D41 0.02929 -0.03752 0.000001000.00000 158 D42 0.01587 -0.00997 0.000001000.00000 159 D43 -0.01514 0.02084 0.000001000.00000 160 D44 -0.03294 0.04021 0.000001000.00000 161 D45 -0.03717 0.05318 0.000001000.00000 162 D46 -0.03217 0.04191 0.000001000.00000 163 D47 -0.03721 0.06028 0.000001000.00000 164 D48 -0.05477 0.04684 0.000001000.00000 165 D49 -0.00643 0.01668 0.000001000.00000 166 D50 0.00319 -0.01154 0.000001000.00000 167 D51 -0.01461 0.00782 0.000001000.00000 168 D52 -0.01884 0.02080 0.000001000.00000 169 D53 -0.01384 0.00953 0.000001000.00000 170 D54 -0.01888 0.02789 0.000001000.00000 171 D55 -0.03644 0.01446 0.000001000.00000 172 D56 0.01190 -0.01571 0.000001000.00000 173 D57 -0.00536 -0.00432 0.000001000.00000 174 D58 -0.02317 0.01504 0.000001000.00000 175 D59 -0.02740 0.02801 0.000001000.00000 176 D60 -0.02239 0.01675 0.000001000.00000 177 D61 -0.02743 0.03511 0.000001000.00000 178 D62 -0.04499 0.02167 0.000001000.00000 179 D63 0.00334 -0.00849 0.000001000.00000 180 D64 -0.01231 -0.00800 0.000001000.00000 181 D65 -0.00747 -0.03201 0.000001000.00000 182 D66 -0.02972 0.02476 0.000001000.00000 183 D67 -0.01560 0.02675 0.000001000.00000 184 D68 0.02616 0.00711 0.000001000.00000 185 D69 0.04029 0.00910 0.000001000.00000 186 D70 0.01447 -0.03229 0.000001000.00000 187 D71 0.02598 0.00701 0.000001000.00000 188 D72 -0.16450 -0.00414 0.000001000.00000 189 D73 -0.19252 0.03726 0.000001000.00000 190 D74 -0.18897 0.02491 0.000001000.00000 191 D75 -0.23233 0.05672 0.000001000.00000 192 D76 -0.19528 0.01269 0.000001000.00000 193 D77 0.03280 -0.03292 0.000001000.00000 194 D78 0.00212 0.00133 0.000001000.00000 195 D79 -0.01299 0.01156 0.000001000.00000 196 D80 -0.01594 -0.00608 0.000001000.00000 197 D81 0.02312 -0.02462 0.000001000.00000 198 D82 -0.01481 0.02931 0.000001000.00000 199 D83 -0.00370 -0.00030 0.000001000.00000 200 D84 0.03195 0.00592 0.000001000.00000 201 D85 -0.03049 -0.00427 0.000001000.00000 202 D86 -0.04430 0.04411 0.000001000.00000 203 D87 -0.05183 0.03816 0.000001000.00000 204 D88 -0.03725 0.02754 0.000001000.00000 205 D89 -0.05606 0.04339 0.000001000.00000 206 D90 -0.03415 0.00982 0.000001000.00000 207 D91 0.05449 -0.03772 0.000001000.00000 208 D92 -0.03058 0.04942 0.000001000.00000 209 D93 0.04588 0.00888 0.000001000.00000 210 D94 0.01982 0.00896 0.000001000.00000 211 D95 -0.00166 0.02116 0.000001000.00000 212 D96 -0.00192 0.00098 0.000001000.00000 213 D97 -0.01325 0.01827 0.000001000.00000 214 D98 -0.07027 0.02145 0.000001000.00000 215 D99 -0.07183 0.00531 0.000001000.00000 216 D100 0.12281 -0.07634 0.000001000.00000 217 D101 0.06580 -0.07316 0.000001000.00000 218 D102 0.06424 -0.08930 0.000001000.00000 219 D103 0.00015 0.00022 0.000001000.00000 220 D104 0.12357 -0.11138 0.000001000.00000 221 D105 -0.11828 0.11753 0.000001000.00000 222 D106 0.00514 0.00593 0.000001000.00000 223 D107 0.11423 -0.03527 0.000001000.00000 224 D108 0.11555 -0.02256 0.000001000.00000 225 D109 -0.07628 0.04735 0.000001000.00000 226 D110 -0.07568 0.03497 0.000001000.00000 227 D111 -0.11414 0.03543 0.000001000.00000 228 D112 -0.11354 0.02305 0.000001000.00000 229 D113 0.07005 -0.02181 0.000001000.00000 230 D114 -0.04948 0.09817 0.000001000.00000 231 D115 0.06917 -0.00612 0.000001000.00000 232 D116 -0.05037 0.11386 0.000001000.00000 233 D117 0.03855 -0.03173 0.000001000.00000 234 D118 0.06695 -0.03174 0.000001000.00000 235 D119 -0.03960 0.04964 0.000001000.00000 236 D120 -0.04169 0.03369 0.000001000.00000 237 D121 -0.02924 0.03300 0.000001000.00000 238 D122 -0.00884 -0.00270 0.000001000.00000 239 D123 0.01575 0.00098 0.000001000.00000 240 D124 0.00691 -0.02246 0.000001000.00000 241 D125 0.00728 -0.01934 0.000001000.00000 242 D126 0.03187 -0.01566 0.000001000.00000 243 D127 0.02303 -0.03910 0.000001000.00000 244 D128 -0.00571 0.00692 0.000001000.00000 245 D129 0.01889 0.01060 0.000001000.00000 246 D130 0.01005 -0.01284 0.000001000.00000 247 D131 -0.04318 0.02553 0.000001000.00000 248 D132 -0.07045 0.02668 0.000001000.00000 249 D133 0.02757 -0.03999 0.000001000.00000 250 D134 0.02848 -0.02402 0.000001000.00000 251 D135 0.01122 -0.03003 0.000001000.00000 252 D136 -0.01071 0.00142 0.000001000.00000 253 D137 0.00918 0.00031 0.000001000.00000 254 D138 -0.03637 -0.02423 0.000001000.00000 255 D139 -0.02740 0.01599 0.000001000.00000 256 D140 -0.00751 0.01488 0.000001000.00000 257 D141 -0.05306 -0.00966 0.000001000.00000 258 D142 -0.01225 -0.00312 0.000001000.00000 259 D143 0.00764 -0.00423 0.000001000.00000 260 D144 -0.03792 -0.02877 0.000001000.00000 261 D145 -0.02948 -0.00600 0.000001000.00000 262 D146 -0.03103 -0.02213 0.000001000.00000 263 D147 0.00091 0.00262 0.000001000.00000 264 D148 -0.06941 0.05564 0.000001000.00000 265 D149 0.05401 -0.05596 0.000001000.00000 266 D150 0.07047 -0.05280 0.000001000.00000 267 D151 -0.04796 0.06451 0.000001000.00000 268 D152 0.03298 0.00213 0.000001000.00000 269 D153 0.03209 0.01782 0.000001000.00000 RFO step: Lambda0=5.557741767D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001043 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 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R3 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R4 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R7 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R8 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R15 4.56605 0.00000 0.00000 -0.00002 -0.00002 4.56603 R16 5.21191 0.00000 0.00000 0.00005 0.00005 5.21196 R17 5.08915 0.00000 0.00000 -0.00006 -0.00006 5.08909 R18 6.43047 0.00000 0.00000 -0.00001 -0.00001 6.43046 R19 6.28544 0.00000 0.00000 -0.00004 -0.00004 6.28541 R20 5.21194 0.00000 0.00000 0.00002 0.00002 5.21196 R21 4.56599 0.00000 0.00000 0.00005 0.00005 4.56603 R22 5.45981 0.00000 0.00000 0.00002 0.00002 5.45983 R23 7.88792 0.00000 0.00000 -0.00008 -0.00008 7.88784 R24 5.08902 0.00000 0.00000 0.00007 0.00007 5.08909 R25 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 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 2.66383 0.00000 0.00000 0.00000 0.00000 2.66382 R29 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R30 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R31 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R32 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R33 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R34 4.10146 0.00000 0.00000 -0.00001 -0.00001 4.10145 R35 4.10145 0.00000 0.00000 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3.13099 D144 -0.92060 0.00000 0.00000 0.00002 0.00002 -0.92058 D145 1.93922 0.00000 0.00000 0.00002 0.00002 1.93924 D146 -1.20529 0.00000 0.00000 0.00002 0.00002 -1.20527 D147 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D148 -1.85304 0.00000 0.00000 -0.00002 -0.00002 -1.85306 D149 1.79217 0.00000 0.00000 -0.00002 -0.00002 1.79216 D150 1.85306 0.00000 0.00000 -0.00001 -0.00001 1.85306 D151 -1.79214 0.00000 0.00000 -0.00001 -0.00001 -1.79216 D152 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D153 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.452219D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 1.3428 1.5206 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 1.4833 1.5467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1022 1.1003 1.113 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3968 1.4495 1.3451 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0995 1.0997 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3944 1.3428 1.5206 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0995 1.0997 1.1 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4898 1.4833 1.5467 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1022 1.1003 1.113 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5221 1.5206 1.5451 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1262 1.1261 1.113 -DE/DX = 0.0 ! ! R12 R(5,12) 1.124 1.1234 1.113 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1262 1.1234 1.113 -DE/DX = 0.0 ! ! R14 R(6,14) 1.124 1.1261 1.113 -DE/DX = 0.0 ! ! R15 R(12,16) 2.4163 4.8287 2.6995 -DE/DX = 0.0 ! ! R16 R(12,17) 2.758 4.9611 2.7763 -DE/DX = 0.0 ! ! R17 R(12,20) 2.6931 4.8804 3.3304 -DE/DX = 0.0 ! ! R18 R(14,15) 3.4029 4.5643 3.3643 -DE/DX = 0.0 ! ! R19 R(14,16) 3.3261 4.4056 3.5394 -DE/DX = 0.0 ! ! R20 R(14,17) 2.758 4.0371 2.7763 -DE/DX = 0.0 ! ! R21 R(14,18) 2.4162 3.9456 2.6995 -DE/DX = 0.0 ! ! R22 R(14,19) 2.8892 4.3073 2.792 -DE/DX = 0.0 ! ! R23 R(14,20) 4.1741 4.9807 4.6005 -DE/DX = 0.0 ! ! R24 R(14,21) 2.693 4.1584 3.3305 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4882 1.4974 1.5201 -DE/DX = 0.0 ! ! R26 R(15,19) 1.4101 1.3487 1.545 -DE/DX = 0.0 ! ! R27 R(15,23) 1.0926 1.0905 1.113 -DE/DX = 0.0 ! ! R28 R(16,17) 1.4096 1.4092 1.4316 -DE/DX = 0.0 ! ! R29 R(16,20) 1.2205 1.2165 1.208 -DE/DX = 0.0 ! ! R30 R(17,18) 1.4096 1.4092 1.4315 -DE/DX = 0.0 ! ! R31 R(18,19) 1.4882 1.4974 1.5201 -DE/DX = 0.0 ! ! R32 R(18,21) 1.2205 1.2165 1.208 -DE/DX = 0.0 ! ! R33 R(19,22) 1.0926 1.0905 1.113 -DE/DX = 0.0 ! ! R34 R(1,19) 2.1704 5.2609 1.554 -DE/DX = 0.0 ! ! R35 R(4,15) 2.1704 5.422 1.5542 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6949 122.517 106.3448 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4823 121.6645 113.9479 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.8571 115.7885 109.7669 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1164 120.5168 114.2089 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7678 121.9948 122.8956 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3948 117.4883 122.8955 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1163 120.5165 114.2067 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3949 117.489 122.8966 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7678 121.9944 122.8967 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.6947 122.5195 106.3486 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.4823 121.6642 113.9455 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.8573 115.7863 109.7648 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.5175 114.615 109.7839 -DE/DX = 0.0 ! ! A14 A(4,5,11) 107.3147 107.6735 109.3709 -DE/DX = 0.0 ! ! A15 A(4,5,12) 110.2462 109.3604 109.2962 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.1563 109.3517 109.3709 -DE/DX = 0.0 ! ! A17 A(6,5,12) 110.0255 108.8589 109.2962 -DE/DX = 0.0 ! ! A18 A(11,5,12) 106.2855 106.6881 109.7098 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.5173 114.6158 109.7834 -DE/DX = 0.0 ! ! A20 A(1,6,13) 107.3149 109.3631 109.371 -DE/DX = 0.0 ! ! A21 A(1,6,14) 110.2459 107.6709 109.2965 -DE/DX = 0.0 ! ! A22 A(5,6,13) 109.1565 108.8611 109.371 -DE/DX = 0.0 ! ! A23 A(5,6,14) 110.0257 109.348 109.2965 -DE/DX = 0.0 ! ! A24 A(13,6,14) 106.2853 106.6886 109.7095 -DE/DX = 0.0 ! ! A25 A(5,12,16) 106.8203 118.7948 97.8801 -DE/DX = 0.0 ! ! A26 A(5,12,17) 112.0366 116.1203 104.5527 -DE/DX = 0.0 ! ! A27 A(5,12,20) 125.782 131.8927 110.0435 -DE/DX = 0.0 ! ! A28 A(17,12,20) 48.369 26.3155 44.3624 -DE/DX = 0.0 ! ! A29 A(6,14,15) 69.6053 135.6647 60.6284 -DE/DX = 0.0 ! ! A30 A(6,14,16) 88.597 145.1384 83.6873 -DE/DX = 0.0 ! ! A31 A(6,14,17) 112.0363 163.6434 104.552 -DE/DX = 0.0 ! ! A32 A(6,14,18) 106.8214 159.7596 97.8779 -DE/DX = 0.0 ! ! A33 A(6,14,19) 75.9185 140.3453 65.9099 -DE/DX = 0.0 ! ! A34 A(6,14,20) 90.7555 138.2299 86.0347 -DE/DX = 0.0 ! ! A35 A(6,14,21) 125.7843 159.1004 110.0403 -DE/DX = 0.0 ! ! A36 A(15,14,17) 43.5027 31.0271 44.0254 -DE/DX = 0.0 ! ! A37 A(15,14,18) 43.1945 30.3164 45.4352 -DE/DX = 0.0 ! ! A38 A(15,14,20) 36.8365 30.0494 31.0664 -DE/DX = 0.0 ! ! A39 A(15,14,21) 69.8692 47.0939 64.5791 -DE/DX = 0.0 ! ! A40 A(16,14,18) 43.2651 30.9687 40.4735 -DE/DX = 0.0 ! ! A41 A(16,14,19) 43.3272 30.6395 42.9675 -DE/DX = 0.0 ! ! A42 A(16,14,21) 68.0049 46.7323 59.3647 -DE/DX = 0.0 ! ! A43 A(17,14,19) 49.3451 32.5954 50.2724 -DE/DX = 0.0 ! ! A44 A(17,14,20) 29.5017 26.2087 24.2326 -DE/DX = 0.0 ! ! A45 A(17,14,21) 48.3695 31.7034 44.3594 -DE/DX = 0.0 ! ! A46 A(18,14,20) 54.7019 42.9089 47.2943 -DE/DX = 0.0 ! ! A47 A(19,14,20) 56.6873 43.5868 50.9959 -DE/DX = 0.0 ! ! A48 A(19,14,21) 53.146 34.3925 45.9978 -DE/DX = 0.0 ! ! A49 A(20,14,21) 77.1935 57.3832 65.4116 -DE/DX = 0.0 ! ! A50 A(14,15,23) 156.098 120.8455 165.6747 -DE/DX = 0.0 ! ! A51 A(16,15,19) 106.9864 107.9803 104.331 -DE/DX = 0.0 ! ! A52 A(16,15,23) 120.4105 121.6517 109.6627 -DE/DX = 0.0 ! ! A53 A(19,15,23) 125.9805 130.368 114.5734 -DE/DX = 0.0 ! ! A54 A(12,16,14) 43.5558 28.5013 40.119 -DE/DX = 0.0 ! ! A55 A(12,16,15) 92.3485 97.4299 77.3096 -DE/DX = 0.0 ! ! A56 A(15,16,17) 109.0507 108.2616 106.4756 -DE/DX = 0.0 ! ! A57 A(15,16,20) 134.8496 134.6935 126.7621 -DE/DX = 0.0 ! ! A58 A(17,16,20) 116.0996 117.0449 126.7622 -DE/DX = 0.0 ! ! A59 A(12,17,14) 49.1011 27.3623 48.5032 -DE/DX = 0.0 ! ! A60 A(12,17,18) 100.8901 100.4553 110.3944 -DE/DX = 0.0 ! ! A61 A(16,17,18) 107.9173 107.5162 106.7251 -DE/DX = 0.0 ! ! A62 A(17,18,19) 109.0507 108.2616 106.4786 -DE/DX = 0.0 ! ! A63 A(17,18,21) 116.0996 117.0447 126.7606 -DE/DX = 0.0 ! ! A64 A(19,18,21) 134.8495 134.6937 126.7607 -DE/DX = 0.0 ! ! A65 A(14,19,22) 127.6409 106.8068 145.874 -DE/DX = 0.0 ! ! A66 A(15,19,18) 106.9863 107.9803 104.3267 -DE/DX = 0.0 ! ! A67 A(15,19,22) 125.9808 130.368 114.5736 -DE/DX = 0.0 ! ! A68 A(18,19,22) 120.4101 121.6517 109.6661 -DE/DX = 0.0 ! ! A69 A(12,20,14) 30.2401 27.0685 28.0061 -DE/DX = 0.0 ! ! A70 A(2,1,19) 92.7347 89.5111 106.1404 -DE/DX = 0.0 ! ! A71 A(6,1,19) 99.7995 80.4553 110.5784 -DE/DX = 0.0 ! ! A72 A(7,1,19) 97.5538 98.4049 109.9592 -DE/DX = 0.0 ! ! A73 A(3,4,15) 92.7343 85.2729 106.1401 -DE/DX = 0.0 ! ! A74 A(5,4,15) 99.8003 89.418 110.5777 -DE/DX = 0.0 ! ! A75 A(10,4,15) 97.5537 97.4072 109.961 -DE/DX = 0.0 ! ! A76 A(4,15,16) 99.5883 88.4293 114.5938 -DE/DX = 0.0 ! ! A77 A(4,15,19) 107.4389 95.4965 109.6851 -DE/DX = 0.0 ! ! A78 A(4,15,23) 89.6241 86.3406 104.3063 -DE/DX = 0.0 ! ! A79 A(1,19,15) 107.439 100.1567 109.6907 -DE/DX = 0.0 ! ! A80 A(1,19,18) 99.5892 84.2763 114.596 -DE/DX = 0.0 ! ! A81 A(1,19,22) 89.6233 85.5337 104.2995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.3589 -1.6691 58.7628 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -155.3315 178.392 -121.2372 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -168.9676 -179.5927 179.8197 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.3419 0.4684 -0.1804 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -32.8788 18.0627 -55.9701 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 87.8202 140.6052 64.0368 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -156.8353 -103.8371 -175.8396 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 169.4058 -163.9 -179.6725 -DE/DX = 0.0 ! ! D9 D(7,1,6,13) -69.8952 -41.3575 -59.6656 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 45.4493 74.2002 60.458 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0001 -7.4217 -0.0027 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 170.3472 172.5281 179.9973 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -170.347 172.5199 179.9974 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 0.0 -7.5303 -0.0026 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -34.3593 -1.6497 -58.7602 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 168.9676 -179.5697 -179.8156 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 155.3313 178.4027 121.2398 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) -1.3418 0.4828 0.1844 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.8794 18.044 55.9699 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -87.8193 -103.8619 -64.0371 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) 156.836 140.581 175.8392 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -169.4055 -163.9222 179.6705 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 69.8958 74.1719 59.6635 -DE/DX = 0.0 ! ! D24 D(10,4,5,12) -45.4489 -41.3852 -60.4603 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0004 -24.9528 0.0014 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) -119.6558 -147.7665 -120.0054 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 124.0757 96.0286 119.8709 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) 119.6547 96.0341 120.0084 -DE/DX = 0.0 ! ! D29 D(11,5,6,13) -0.0007 -26.7795 0.0016 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -116.2692 -142.9845 -120.1221 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -124.0769 -147.7608 -119.8679 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 116.2676 89.4256 120.1253 -DE/DX = 0.0 ! ! D33 D(12,5,6,14) -0.0008 -26.7794 0.0016 -DE/DX = 0.0 ! ! D34 D(4,5,12,16) -42.44 -69.225 -32.7564 -DE/DX = 0.0 ! ! D35 D(4,5,12,17) -74.6051 -87.5718 -62.8883 -DE/DX = 0.0 ! ! D36 D(4,5,12,20) -20.8832 -61.8985 -16.6405 -DE/DX = 0.0 ! ! D37 D(6,5,12,16) 83.5122 56.6876 87.4125 -DE/DX = 0.0 ! ! D38 D(6,5,12,17) 51.3471 38.3408 57.2806 -DE/DX = 0.0 ! ! D39 D(6,5,12,20) 105.069 64.0142 103.5284 -DE/DX = 0.0 ! ! D40 D(11,5,12,16) -158.4313 174.5895 -152.672 -DE/DX = 0.0 ! ! D41 D(11,5,12,17) 169.4035 156.2427 177.1961 -DE/DX = 0.0 ! ! D42 D(11,5,12,20) -136.8745 -178.0839 -136.5561 -DE/DX = 0.0 ! ! D43 D(1,6,14,15) 64.7793 66.4064 59.7858 -DE/DX = 0.0 ! ! D44 D(1,6,14,16) 82.2334 92.7514 70.762 -DE/DX = 0.0 ! ! D45 D(1,6,14,17) 74.6068 96.308 62.8854 -DE/DX = 0.0 ! ! D46 D(1,6,14,18) 42.4415 29.04 32.7559 -DE/DX = 0.0 ! ! D47 D(1,6,14,19) 40.3122 41.5698 29.9606 -DE/DX = 0.0 ! ! D48 D(1,6,14,20) 95.5913 110.8909 78.6545 -DE/DX = 0.0 ! ! D49 D(1,6,14,21) 20.8845 -20.6975 16.641 -DE/DX = 0.0 ! ! D50 D(5,6,14,15) -61.1726 -58.7066 -60.3828 -DE/DX = 0.0 ! ! D51 D(5,6,14,16) -43.7185 -32.3617 -49.4066 -DE/DX = 0.0 ! ! D52 D(5,6,14,17) -51.3451 -28.805 -57.2832 -DE/DX = 0.0 ! ! D53 D(5,6,14,18) -83.5104 -96.073 -87.4127 -DE/DX = 0.0 ! ! D54 D(5,6,14,19) -85.6397 -83.5433 -90.2079 -DE/DX = 0.0 ! ! D55 D(5,6,14,20) -30.3606 -14.2222 -41.5141 -DE/DX = 0.0 ! ! D56 D(5,6,14,21) -105.0674 -145.8106 -103.5276 -DE/DX = 0.0 ! ! D57 D(13,6,14,15) -179.2294 -176.285 179.7015 -DE/DX = 0.0 ! ! D58 D(13,6,14,16) -161.7752 -149.94 -169.3223 -DE/DX = 0.0 ! ! D59 D(13,6,14,17) -169.4018 -146.3834 -177.1989 -DE/DX = 0.0 ! ! D60 D(13,6,14,18) 158.4329 146.3486 152.6715 -DE/DX = 0.0 ! ! D61 D(13,6,14,19) 156.3036 158.8783 149.8763 -DE/DX = 0.0 ! ! D62 D(13,6,14,20) -148.4173 -131.8005 -161.4298 -DE/DX = 0.0 ! ! D63 D(13,6,14,21) 136.8759 96.6111 136.5567 -DE/DX = 0.0 ! ! D64 D(5,12,16,14) -68.9913 -45.1676 -70.5384 -DE/DX = 0.0 ! ! D65 D(5,12,16,15) 4.0129 23.0371 4.8067 -DE/DX = 0.0 ! ! D66 D(5,12,17,14) -53.7696 -29.95 -60.5671 -DE/DX = 0.0 ! ! D67 D(5,12,17,18) -18.5938 -2.1724 -21.0501 -DE/DX = 0.0 ! ! D68 D(20,12,17,14) -172.7275 -163.2744 -164.512 -DE/DX = 0.0 ! ! D69 D(20,12,17,18) -137.5517 -135.4969 -124.995 -DE/DX = 0.0 ! ! D70 D(5,12,20,14) -81.5373 -47.7112 -75.6495 -DE/DX = 0.0 ! ! D71 D(17,12,20,14) 7.2117 13.6273 14.8948 -DE/DX = 0.0 ! ! D72 D(6,14,15,23) 4.1748 11.3064 -45.6882 -DE/DX = 0.0 ! ! D73 D(17,14,15,23) -162.538 -152.8885 138.6307 -DE/DX = 0.0 ! ! D74 D(18,14,15,23) 152.0677 166.7266 95.1249 -DE/DX = 0.0 ! ! D75 D(20,14,15,23) -117.1432 -99.9194 173.0093 -DE/DX = 0.0 ! ! D76 D(21,14,15,23) 147.3732 162.2019 88.9703 -DE/DX = 0.0 ! ! D77 D(6,14,16,12) 63.3612 41.4162 69.9947 -DE/DX = 0.0 ! ! D78 D(18,14,16,12) -179.9988 -175.6539 179.9991 -DE/DX = 0.0 ! ! D79 D(19,14,16,12) 134.1699 144.0922 131.0642 -DE/DX = 0.0 ! ! D80 D(21,14,16,12) -166.7934 -165.2923 -172.2166 -DE/DX = 0.0 ! ! D81 D(6,14,17,12) 53.7687 38.7622 60.5677 -DE/DX = 0.0 ! ! D82 D(15,14,17,12) 67.2073 81.2863 64.4554 -DE/DX = 0.0 ! ! D83 D(19,14,17,12) 99.8548 114.0633 100.7464 -DE/DX = 0.0 ! ! D84 D(20,14,17,12) 7.1209 16.4429 19.227 -DE/DX = 0.0 ! ! D85 D(21,14,17,12) 172.7299 -178.4521 164.5087 -DE/DX = 0.0 ! ! D86 D(6,14,19,22) -79.013 -49.7498 -88.5243 -DE/DX = 0.0 ! ! D87 D(16,14,19,22) 177.7405 -168.839 163.8194 -DE/DX = 0.0 ! ! D88 D(17,14,19,22) 144.494 155.5181 134.637 -DE/DX = 0.0 ! ! D89 D(20,14,19,22) -179.4478 -165.0685 166.1301 -DE/DX = 0.0 ! ! D90 D(21,14,19,22) 81.2798 96.2639 73.9646 -DE/DX = 0.0 ! ! D91 D(6,14,20,12) 53.3674 26.1339 65.8263 -DE/DX = 0.0 ! ! D92 D(15,14,20,12) 106.5753 128.1917 98.9295 -DE/DX = 0.0 ! ! D93 D(17,14,20,12) -169.0158 -163.1049 -154.0311 -DE/DX = 0.0 ! ! D94 D(18,14,20,12) 163.5657 175.9346 170.3596 -DE/DX = 0.0 ! ! D95 D(19,14,20,12) 125.9199 146.1402 127.7679 -DE/DX = 0.0 ! ! D96 D(21,14,20,12) -179.9982 -172.3337 179.9983 -DE/DX = 0.0 ! ! D97 D(19,15,16,12) -89.4333 -89.3749 -93.1078 -DE/DX = 0.0 ! ! D98 D(19,15,16,17) -0.5693 0.0069 -20.0769 -DE/DX = 0.0 ! ! D99 D(19,15,16,20) 179.2631 179.9943 159.9231 -DE/DX = 0.0 ! ! D100 D(23,15,16,12) 117.4916 90.6212 143.7255 -DE/DX = 0.0 ! ! D101 D(23,15,16,17) -153.6444 -179.9971 -143.2435 -DE/DX = 0.0 ! ! D102 D(23,15,16,20) 26.188 -0.0096 36.7564 -DE/DX = 0.0 ! ! D103 D(16,15,19,18) 0.0003 -0.0075 -0.0035 -DE/DX = 0.0 ! ! D104 D(16,15,19,22) -151.1445 179.9969 -119.9187 -DE/DX = 0.0 ! ! D105 D(23,15,19,18) 151.1453 179.9969 119.9103 -DE/DX = 0.0 ! ! D106 D(23,15,19,22) 0.0005 0.0013 -0.0049 -DE/DX = 0.0 ! ! D107 D(15,16,17,18) 0.9251 -0.003 33.8781 -DE/DX = 0.0 ! ! D108 D(20,16,17,18) -178.9426 -179.993 -146.1218 -DE/DX = 0.0 ! ! D109 D(12,17,18,19) 62.0292 78.9255 42.5596 -DE/DX = 0.0 ! ! D110 D(12,17,18,21) -118.103 -101.0664 -137.4404 -DE/DX = 0.0 ! ! D111 D(16,17,18,19) -0.9249 -0.0014 -33.8815 -DE/DX = 0.0 ! ! D112 D(16,17,18,21) 178.943 -179.9933 146.1185 -DE/DX = 0.0 ! ! D113 D(17,18,19,15) 0.5688 0.0059 20.0842 -DE/DX = 0.0 ! ! D114 D(17,18,19,22) 153.6439 -179.9981 143.2504 -DE/DX = 0.0 ! ! D115 D(21,18,19,15) -179.2638 179.9957 -159.9158 -DE/DX = 0.0 ! ! D116 D(21,18,19,22) -26.1887 -0.0083 -36.7496 -DE/DX = 0.0 ! ! D117 D(19,1,2,3) -68.5495 -80.0098 -59.0247 -DE/DX = 0.0 ! ! D118 D(19,1,2,8) 101.7601 100.0513 120.9752 -DE/DX = 0.0 ! ! D119 D(19,1,6,5) 65.9937 101.3176 58.8362 -DE/DX = 0.0 ! ! D120 D(19,1,6,13) -173.3074 -136.1399 178.8431 -DE/DX = 0.0 ! ! D121 D(19,1,6,14) -57.9628 -20.5822 -61.0333 -DE/DX = 0.0 ! ! D122 D(2,1,19,15) 59.366 64.8277 56.1554 -DE/DX = 0.0 ! ! D123 D(2,1,19,18) 170.6892 172.1184 173.0827 -DE/DX = 0.0 ! ! D124 D(2,1,19,22) -68.4964 -65.4142 -67.0079 -DE/DX = 0.0 ! ! D125 D(6,1,19,15) -61.4004 -58.303 -58.7794 -DE/DX = 0.0 ! ! D126 D(6,1,19,18) 49.9227 48.9877 58.1479 -DE/DX = 0.0 ! ! D127 D(6,1,19,22) 170.7371 171.4551 178.0573 -DE/DX = 0.0 ! ! D128 D(7,1,19,15) -179.3935 -173.2073 179.8429 -DE/DX = 0.0 ! ! D129 D(7,1,19,18) -68.0704 -65.9165 -63.2297 -DE/DX = 0.0 ! ! D130 D(7,1,19,22) 52.7441 56.5508 56.6796 -DE/DX = 0.0 ! ! D131 D(2,3,4,15) 68.5499 84.6344 59.0282 -DE/DX = 0.0 ! ! D132 D(9,3,4,15) -101.7596 -95.3131 -120.9718 -DE/DX = 0.0 ! ! D133 D(15,4,5,6) -65.993 -65.9741 -58.8378 -DE/DX = 0.0 ! ! D134 D(15,4,5,11) 173.3083 172.1201 -178.8448 -DE/DX = 0.0 ! ! D135 D(15,4,5,12) 57.9636 56.563 61.0315 -DE/DX = 0.0 ! ! D136 D(3,4,15,16) -170.6911 -162.136 -173.0851 -DE/DX = 0.0 ! ! D137 D(3,4,15,19) -59.3683 -54.2217 -56.1576 -DE/DX = 0.0 ! ! D138 D(3,4,15,23) 68.494 76.0085 67.0064 -DE/DX = 0.0 ! ! D139 D(5,4,15,16) -49.9248 -39.4327 -58.1463 -DE/DX = 0.0 ! ! D140 D(5,4,15,19) 61.398 68.4816 58.7811 -DE/DX = 0.0 ! ! D141 D(5,4,15,23) -170.7397 -161.2882 -178.0548 -DE/DX = 0.0 ! ! D142 D(10,4,15,16) 68.0685 76.504 63.2295 -DE/DX = 0.0 ! ! D143 D(10,4,15,19) 179.3913 -175.5817 -179.8431 -DE/DX = 0.0 ! ! D144 D(10,4,15,23) -52.7463 -45.3515 -56.679 -DE/DX = 0.0 ! ! D145 D(4,15,16,17) 111.1094 95.2764 99.8759 -DE/DX = 0.0 ! ! D146 D(4,15,16,20) -69.0582 -84.7361 -80.1241 -DE/DX = 0.0 ! ! D147 D(4,15,19,1) 0.0013 -2.9112 -0.0003 -DE/DX = 0.0 ! ! D148 D(4,15,19,18) -106.1712 -90.1381 -123.2065 -DE/DX = 0.0 ! ! D149 D(4,15,19,22) 102.684 89.8664 116.8783 -DE/DX = 0.0 ! ! D150 D(16,15,19,1) 106.1728 87.2194 123.2027 -DE/DX = 0.0 ! ! D151 D(23,15,19,1) -102.6822 -92.7762 -116.8835 -DE/DX = 0.0 ! ! D152 D(17,18,19,1) -111.1103 -98.841 -99.8739 -DE/DX = 0.0 ! ! D153 D(21,18,19,1) 69.0571 81.1488 80.1261 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.124942 4.572734 -0.010031 2 6 0 6.345128 3.898003 0.002993 3 6 0 6.324988 2.501403 0.009542 4 6 0 5.085850 1.862046 0.002678 5 6 0 3.934356 2.476547 0.720902 6 6 0 3.956300 3.998456 0.713762 7 1 0 5.088287 5.658334 -0.197326 8 1 0 7.289243 4.440022 -0.151072 9 1 0 7.253059 1.930964 -0.139305 10 1 0 5.017882 0.776245 -0.174433 11 1 0 3.969997 2.111438 1.785645 12 1 0 2.964605 2.103567 0.292082 13 1 0 4.002584 4.372361 1.775037 14 1 0 2.997654 4.395206 0.281317 15 6 0 4.646538 2.509403 -2.021808 16 6 0 3.220052 2.094718 -2.110613 17 8 0 2.408117 3.246153 -2.155673 18 6 0 3.252886 4.374098 -2.121288 19 6 0 4.666848 3.919352 -2.028415 20 8 0 2.635987 1.023841 -2.153073 21 8 0 2.699900 5.460909 -2.173846 22 1 0 5.475995 4.547898 -2.407806 23 1 0 5.437203 1.854290 -2.395178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393931 1.396761 0.000000 4 C 2.710999 2.393931 1.394376 0.000000 5 C 2.519079 2.889248 2.494348 1.489764 0.000000 6 C 1.489763 2.494350 2.889252 2.519082 1.522085 7 H 1.102249 2.172220 3.396828 3.801554 3.506918 8 H 2.172948 1.099487 2.171136 3.394781 3.983822 9 H 3.394781 2.171136 1.099487 2.172948 3.471514 10 H 3.801554 3.396828 2.172221 1.102249 2.206055 11 H 3.258270 3.465676 2.975330 2.118087 1.126167 12 H 3.294709 3.838165 3.395625 2.154476 1.124018 13 H 2.118089 2.975343 3.465691 3.258282 2.170246 14 H 2.154473 3.395623 3.838164 3.294708 2.179885 15 C 2.921207 2.985504 2.635079 2.170394 2.833856 16 C 3.765848 4.181539 3.781677 2.828664 2.945081 17 O 3.707389 4.537048 4.537035 3.707356 3.346099 18 C 2.828685 3.781693 4.181535 3.765820 3.484702 19 C 2.170399 2.635090 2.985512 2.921201 3.190138 20 O 4.835511 5.164026 4.524248 3.369226 3.472153 21 O 3.369241 4.524267 5.164022 4.835477 4.337035 22 H 2.423465 2.643805 3.279101 3.629938 4.056595 23 H 3.629926 3.279072 2.643784 2.423473 3.515068 6 7 8 9 10 6 C 0.000000 7 H 2.206053 0.000000 8 H 3.471516 2.516074 0.000000 9 H 3.983826 4.310788 2.509346 0.000000 10 H 3.506921 4.882651 4.310788 2.516074 0.000000 11 H 2.170244 4.214643 4.493391 3.810052 2.592818 12 H 2.179881 4.169642 4.935372 4.313551 2.489049 13 H 1.126166 2.592816 3.810065 4.493408 4.214655 14 H 1.124020 2.489044 4.313549 4.935371 4.169641 15 C 3.190149 3.666012 3.769726 3.266858 2.560180 16 C 3.484735 4.455372 5.089064 4.491995 2.952855 17 O 3.346115 4.103298 5.410096 5.410077 4.103246 18 C 2.945065 2.952896 4.492024 5.089062 4.455334 19 C 2.833844 2.560187 3.266875 3.769737 3.666006 20 O 4.337085 5.596182 6.109918 5.118153 3.106403 21 O 3.472116 3.106446 5.118193 6.109921 5.596139 22 H 3.515046 2.503919 2.896956 3.892608 4.407175 23 H 4.056603 4.407159 3.892566 2.896925 2.503940 11 12 13 14 15 11 H 0.000000 12 H 1.800446 0.000000 13 H 2.261183 2.902410 0.000000 14 H 2.902422 2.291903 1.800446 0.000000 15 C 3.887515 2.889236 4.278004 3.402860 0.000000 16 C 3.967810 2.416252 4.571465 3.326114 1.488192 17 O 4.388739 2.758022 4.388752 2.758042 2.360350 18 C 4.571434 3.326075 3.967795 2.416216 2.330076 19 C 4.277991 3.402854 3.887507 2.889205 1.410111 20 O 4.298366 2.693061 5.339496 4.174106 2.503286 21 O 5.339445 4.174041 4.298325 2.692992 3.538914 22 H 5.078326 4.423938 4.438235 3.660174 2.234381 23 H 4.438253 3.660224 5.078336 4.423943 1.092578 16 17 18 19 20 16 C 0.000000 17 O 1.409636 0.000000 18 C 2.279642 1.409637 0.000000 19 C 2.330079 2.360351 1.488190 0.000000 20 O 1.220538 2.233966 3.406729 3.538916 0.000000 21 O 3.406729 2.233968 1.220538 2.503284 4.437578 22 H 3.345998 3.342153 2.248225 1.092578 4.533158 23 H 2.248230 3.342156 3.345996 2.234377 2.931735 21 22 23 21 O 0.000000 22 H 2.931729 0.000000 23 H 4.533157 2.693917 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 1.370653 1.355491 0.134220 2 6 0 2.306633 0.698339 -0.663513 3 6 0 2.306608 -0.698422 -0.663486 4 6 0 1.370602 -1.355508 0.134272 5 6 0 0.965821 -0.761017 1.438928 6 6 0 0.965844 0.761067 1.438898 7 1 0 1.211833 2.441317 0.030737 8 1 0 2.915055 1.254606 -1.391017 9 1 0 2.915009 -1.254740 -1.390968 10 1 0 1.211743 -2.441333 0.030830 11 1 0 1.692791 -1.130561 2.215590 12 1 0 -0.044962 -1.145902 1.744864 13 1 0 1.692815 1.130622 2.215554 14 1 0 -0.044932 1.146000 1.744806 15 6 0 -0.292084 -0.705062 -1.099828 16 6 0 -1.425092 -1.139815 -0.238435 17 8 0 -2.077227 0.000014 0.273994 18 6 0 -1.425070 1.139828 -0.238444 19 6 0 -0.292074 0.705050 -1.099837 20 8 0 -1.885950 -2.218776 0.097963 21 8 0 -1.885903 2.218801 0.097951 22 1 0 0.066127 1.346947 -1.908160 23 1 0 0.066115 -1.346969 -1.908144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200747 0.8808661 0.6754185 ********************************************************************** 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 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 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 4.148967 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148965 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080716 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861887 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 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861886 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205186 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264537 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677297 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205190 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263259 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263259 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829378 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829378 Mulliken atomic charges: 1 1 C -0.080714 2 C -0.148967 3 C -0.148965 4 C -0.080716 5 C -0.151514 6 C -0.151514 7 H 0.138113 8 H 0.140077 9 H 0.140077 10 H 0.138114 11 H 0.102900 12 H 0.107496 13 H 0.102900 14 H 0.107496 15 C -0.205186 16 C 0.322703 17 O -0.264537 18 C 0.322703 19 C -0.205190 20 O -0.263259 21 O -0.263259 22 H 0.170622 23 H 0.170622 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 2 C -0.008891 3 C -0.008888 4 C 0.057397 5 C 0.058882 6 C 0.058882 15 C -0.034564 16 C 0.322703 17 O -0.264537 18 C 0.322703 19 C -0.034568 20 O -0.263259 21 O -0.263259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.119440 2 C -0.157089 3 C -0.157079 4 C -0.119451 5 C -0.063175 6 C -0.063175 7 H 0.098364 8 H 0.140653 9 H 0.140653 10 H 0.098366 11 H 0.058142 12 H 0.057113 13 H 0.058142 14 H 0.057113 15 C -0.136061 16 C 1.154993 17 O -0.819596 18 C 1.154994 19 C -0.136075 20 O -0.718155 21 O -0.718154 22 H 0.094451 23 H 0.094450 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021076 2 C -0.016437 3 C -0.016426 4 C -0.021085 5 C 0.052079 6 C 0.052080 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.041612 16 C 1.154993 17 O -0.819596 18 C 1.154994 19 C -0.041624 20 O -0.718155 21 O -0.718154 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705604095856D+02 E-N=-7.441693100775D+02 KE=-1.462534922091D+02 Exact polarizability: 112.809 0.000 122.737 -7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.867 -8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1908 -1.2719 -1.0997 -0.0047 0.3253 1.0943 Low frequencies --- 2.4347 60.8662 123.8742 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3333490 16.5289157 8.9830027 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 -- -812.1908 60.8662 123.8742 Red. masses -- 7.0435 4.4894 7.1643 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8972 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 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 3 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 4 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 5 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 6 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 7 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 8 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 9 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 10 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 13 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 14 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 15 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 16 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 17 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 20 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 23 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 4 5 6 A A A Frequencies -- 139.2204 167.5127 218.9274 Red. masses -- 8.3663 14.3988 4.4340 Frc consts -- 0.0955 0.2381 0.1252 IR Inten -- 4.1506 0.3663 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 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 4 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 6 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 8 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 9 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 10 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 11 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 12 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 13 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 14 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 16 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 17 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 19 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 20 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 22 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 23 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 7 8 9 A A A Frequencies -- 234.7612 257.8436 359.4519 Red. masses -- 3.8325 1.9109 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1317 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 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 3 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 4 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 5 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 6 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 7 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 8 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 9 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 10 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 11 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 12 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 13 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 14 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 15 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 16 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 17 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 18 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 19 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 20 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 21 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 22 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 23 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6314 446.6041 500.8215 Red. masses -- 11.0337 7.0439 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5834 0.0297 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 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 3 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 4 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 5 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 6 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 7 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 8 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 9 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 10 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 11 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 12 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 13 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 14 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 15 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 16 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 17 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 18 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 19 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 20 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 21 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 22 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 23 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 13 14 15 A A A Frequencies -- 554.9223 581.9277 601.5125 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4591 0.4704 1.3392 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 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 3 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 4 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 5 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 6 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 7 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 8 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 9 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 10 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 11 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 12 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 13 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 14 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 15 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 16 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 17 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 18 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 19 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 20 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 21 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 22 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 23 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 16 17 18 A A A Frequencies -- 674.2465 698.0931 734.5394 Red. masses -- 6.7830 12.1763 6.0657 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2670 0.8744 4.8201 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 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 4 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 5 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 7 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 8 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 9 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 10 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 11 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 12 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 14 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 15 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 16 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 17 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 18 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 19 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 20 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 21 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 22 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 23 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 19 20 21 A A A Frequencies -- 771.5548 802.3414 819.7765 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5751 72.0896 0.3777 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 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 3 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 4 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 5 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 6 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 7 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 8 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 9 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 10 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 11 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 12 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 13 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 14 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 16 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 19 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 20 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 23 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 22 23 24 A A A Frequencies -- 877.5845 891.9303 971.0803 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6386 1.0185 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 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 3 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 4 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 5 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 6 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 7 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 8 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 9 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 10 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.01 0.15 11 1 0.14 0.03 -0.19 0.06 0.09 -0.02 -0.11 0.00 0.18 12 1 0.03 0.03 0.11 0.04 -0.08 0.07 -0.02 -0.02 -0.05 13 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 14 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 15 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 16 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 19 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 23 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.41 0.16 -0.32 25 26 27 A A A Frequencies -- 976.7594 984.8492 996.8591 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7322 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 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 3 6 -0.02 0.00 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 4 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 5 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 6 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 7 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 8 1 0.20 0.00 0.13 0.41 0.04 0.39 0.02 -0.11 0.11 9 1 0.20 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 10 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 11 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 12 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 13 1 0.03 -0.15 0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 14 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 15 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 16 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 19 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 20 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 23 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 28 29 30 A A A Frequencies -- 1059.1443 1063.8512 1068.9904 Red. masses -- 1.6384 2.0732 2.1181 Frc consts -- 1.0829 1.3825 1.4261 IR Inten -- 0.0556 1.9138 19.0397 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 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 3 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 4 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 5 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 6 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 7 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 8 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 9 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 10 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 11 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 12 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 13 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 14 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 15 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 16 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 17 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 18 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 19 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 20 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 21 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 22 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 23 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 31 32 33 A A A Frequencies -- 1095.9800 1099.5827 1101.8411 Red. masses -- 1.1733 5.1409 1.6994 Frc consts -- 0.8304 3.6622 1.2156 IR Inten -- 3.2114 2.8608 9.3840 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 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 4 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 5 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 6 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 7 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 8 1 0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 9 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 10 1 -0.13 0.01 0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 11 1 -0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 12 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 13 1 -0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 14 1 0.02 0.03 -0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 15 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 -0.04 0.02 -0.01 16 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 17 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 18 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 19 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 20 8 -0.01 -0.03 0.01 0.06 0.13 -0.04 0.00 0.01 0.00 21 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 22 1 -0.32 0.56 0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 23 1 -0.32 -0.56 0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 34 35 36 A A A Frequencies -- 1160.6177 1167.5004 1182.3574 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2321 0.6745 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 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 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 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 5 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 6 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 7 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 8 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 9 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 10 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 11 1 -0.09 0.38 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 12 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 13 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 14 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 23 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 37 38 39 A A A Frequencies -- 1198.6941 1203.0913 1208.2574 Red. masses -- 1.4791 1.5012 2.0244 Frc consts -- 1.2521 1.2803 1.7413 IR Inten -- 92.2747 0.8586 162.4602 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 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 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 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 5 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 6 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 7 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 8 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 9 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 10 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 11 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 12 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 13 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 14 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 15 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 16 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 17 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 18 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 20 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 23 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 40 41 42 A A A Frequencies -- 1242.7572 1303.9934 1335.8900 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2019 0.0539 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 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 3 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 4 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 5 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 6 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 7 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 8 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 9 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 10 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 11 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 12 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 13 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 14 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 15 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 22 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 23 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5331 1401.5432 1409.4167 Red. masses -- 8.1499 1.1166 3.5021 Frc consts -- 9.2980 1.2923 4.0988 IR Inten -- 220.4103 5.3845 1.5316 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 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 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 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 5 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 6 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 7 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 8 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 9 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 10 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 11 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 12 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 13 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 14 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 15 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 0.20 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 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 23 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1415.1990 1442.3970 1470.7301 Red. masses -- 1.1212 2.2876 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2364 2.8752 95.6584 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 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 3 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 4 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 5 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 6 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 7 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 8 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 9 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 10 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 11 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 12 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 13 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 14 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 23 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 49 50 51 A A A Frequencies -- 1544.1322 1665.6942 1691.7639 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9073 14.3374 17.1334 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 0.09 0.23 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 3 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 4 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 0.26 0.13 -0.31 5 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 6 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 7 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 8 1 0.26 -0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 9 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 10 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 11 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 12 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 13 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 14 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 15 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 19 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 23 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6328 2176.0106 2980.7262 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1402 35.9073 5.6898 IR Inten -- 632.3519 202.3323 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 0.01 0.00 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 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 12 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 14 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 15 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 16 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 -0.01 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 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 20 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 21 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4009 3071.9357 3073.1729 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 6 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 12 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 13 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.30 14 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.17 0.13 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6600 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6936 4.6756 32.5313 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 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 4 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 0.02 -0.11 0.01 8 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 9 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 10 1 0.10 0.69 0.07 -0.10 -0.68 -0.07 -0.02 -0.11 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8602 3224.5036 3230.5995 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2447 46.3273 82.8257 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 0.23 0.41 -0.52 23 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 0.23 -0.41 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.205472048.825862672.03394 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.5 (Joules/Mol) 116.27784 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.23 200.31 241.01 314.99 (Kelvin) 337.77 370.98 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.09 1004.40 1056.84 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.64 1538.04 1576.87 1582.05 1585.30 1669.87 1679.77 1701.15 1724.65 1730.98 1738.41 1788.05 1876.15 1922.05 2002.10 2016.51 2027.83 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.46 3130.79 4288.59 4321.22 4419.82 4421.60 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 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 26.395 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 0.165043D-68 -68.782404 -158.377338 Total V=0 0.281674D+17 16.449746 37.876940 Vib (Bot) 0.173479D-82 -82.760754 -190.563679 Vib (Bot) 1 0.339239D+01 0.530505 1.221534 Vib (Bot) 2 0.164822D+01 0.217014 0.499693 Vib (Bot) 3 0.146084D+01 0.164602 0.379010 Vib (Bot) 4 0.120402D+01 0.080633 0.185665 Vib (Bot) 5 0.903918D+00 -0.043871 -0.101016 Vib (Bot) 6 0.837211D+00 -0.077165 -0.177679 Vib (Bot) 7 0.754089D+00 -0.122577 -0.282245 Vib (Bot) 8 0.510103D+00 -0.292342 -0.673142 Vib (Bot) 9 0.459384D+00 -0.337824 -0.777868 Vib (Bot) 10 0.385037D+00 -0.414498 -0.954417 Vib (Bot) 11 0.327928D+00 -0.484222 -1.114962 Vib (Bot) 12 0.281463D+00 -0.550579 -1.267754 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394914 Vib (V=0) 0.296071D+03 2.471396 5.690600 Vib (V=0) 1 0.392904D+01 0.594286 1.368394 Vib (V=0) 2 0.222239D+01 0.346820 0.798581 Vib (V=0) 3 0.204404D+01 0.310488 0.714926 Vib (V=0) 4 0.180371D+01 0.256167 0.589846 Vib (V=0) 5 0.153299D+01 0.185539 0.427220 Vib (V=0) 6 0.147515D+01 0.168837 0.388761 Vib (V=0) 7 0.140479D+01 0.147612 0.339890 Vib (V=0) 8 0.121429D+01 0.084321 0.194157 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113107D+01 0.053491 0.123167 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000048 -0.000000268 0.000000168 2 6 -0.000000411 -0.000000424 0.000000009 3 6 -0.000000074 0.000000534 -0.000000164 4 6 0.000000094 0.000000478 0.000000164 5 6 -0.000000209 0.000002478 0.000000382 6 6 -0.000000442 -0.000002072 -0.000000495 7 1 0.000000116 0.000000034 -0.000000042 8 1 -0.000000015 0.000000008 0.000000041 9 1 -0.000000009 0.000000027 0.000000035 10 1 -0.000000021 0.000000000 0.000000091 11 1 -0.000000149 0.000000246 -0.000000204 12 1 0.000000417 0.000000251 -0.000000224 13 1 0.000000038 -0.000000434 -0.000000147 14 1 0.000000894 -0.000001015 0.000000821 15 6 -0.000000892 0.000000819 -0.000000007 16 6 -0.000001508 -0.000001476 -0.000000274 17 8 0.000001597 0.000001005 -0.000000499 18 6 -0.000003500 0.000002602 -0.000000372 19 6 -0.000000351 -0.000001053 -0.000000098 20 8 0.000002334 0.000006247 0.000000492 21 8 0.000002278 -0.000007538 0.000000277 22 1 0.000000121 -0.000000098 -0.000000002 23 1 -0.000000358 -0.000000351 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007538 RMS 0.000001487 1|1|UNPC-CH-LAPTOP-09|Freq|RAM1|ZDO|C10H10O3|NM607|14-Dec-2009|0||# op t=(calcall,qst3,noeigen) freq am1 geom=connectivity||Title Card Requir ed||0,1|C,5.1249419535,4.5727335084,-0.0100310795|C,6.3451282702,3.898 0034762,0.0029927473|C,6.3249877864,2.5014026801,0.0095423544|C,5.0858 503806,1.8620459363,0.0026784743|C,3.934355903,2.4765466549,0.72090188 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00000002,0.,-0.00000009,0.00000015,-0.00000025,0.00000020,-0.00000042, -0.00000025,0.00000022,-0.00000004,0.00000043,0.00000015,-0.00000089,0 .00000102,-0.00000082,0.00000089,-0.00000082,0.,0.00000151,0.00000148, 0.00000027,-0.00000160,-0.00000100,0.00000050,0.00000350,-0.00000260,0 .00000037,0.00000035,0.00000105,0.00000010,-0.00000233,-0.00000625,-0. 00000049,-0.00000228,0.00000754,-0.00000028,-0.00000012,0.00000010,0., 0.00000036,0.00000035,-0.00000005|||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:15:15 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\Module3\maleicanhydride\exo\nm607_exo_transition_state.chk Charge = 0 Multiplicity = 1 C,0,5.1249419535,4.5727335084,-0.0100310795 C,0,6.3451282702,3.8980034762,0.0029927473 C,0,6.3249877864,2.5014026801,0.0095423544 C,0,5.0858503806,1.8620459363,0.0026784743 C,0,3.934355903,2.4765466549,0.720901881 C,0,3.95630022,3.9984563084,0.7137620203 H,0,5.0882873017,5.6583343483,-0.1973257918 H,0,7.2892428235,4.4400220967,-0.1510718064 H,0,7.2530593955,1.9309641986,-0.1393048266 H,0,5.0178815426,0.7762449245,-0.1744333504 H,0,3.9699974679,2.1114376972,1.7856445065 H,0,2.9646052914,2.1035668618,0.2920815493 H,0,4.0025841825,4.3723610587,1.7750367066 H,0,2.9976542164,4.3952058976,0.281316727 C,0,4.6465384601,2.5094025607,-2.0218075874 C,0,3.2200517551,2.094717538,-2.1106128944 O,0,2.4081169631,3.2461530783,-2.1556728591 C,0,3.2528856201,4.3740984084,-2.1212880259 C,0,4.6668479932,3.9193522913,-2.028415344 O,0,2.6359866946,1.0238407131,-2.1530728655 O,0,2.6998999544,5.460909299,-2.1738463889 H,0,5.4759954256,4.5478980527,-2.4078062864 H,0,5.4372025686,1.854290251,-2.3951776804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1022 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3968 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5221 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.124 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.124 calculate D2E/DX2 analytically ! ! R15 R(12,16) 2.4163 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.758 calculate D2E/DX2 analytically ! ! R17 R(12,20) 2.6931 calculate D2E/DX2 analytically ! ! R18 R(14,15) 3.4029 calculate D2E/DX2 analytically ! ! R19 R(14,16) 3.3261 calculate D2E/DX2 analytically ! ! R20 R(14,17) 2.758 calculate D2E/DX2 analytically ! ! R21 R(14,18) 2.4162 calculate D2E/DX2 analytically ! ! R22 R(14,19) 2.8892 calculate D2E/DX2 analytically ! ! R23 R(14,20) 4.1741 calculate D2E/DX2 analytically ! ! R24 R(14,21) 2.693 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.4101 calculate D2E/DX2 analytically ! ! R27 R(15,23) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R29 R(16,20) 1.2205 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.4096 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.4882 calculate D2E/DX2 analytically ! ! R32 R(18,21) 1.2205 calculate D2E/DX2 analytically ! ! R33 R(19,22) 1.0926 calculate D2E/DX2 analytically ! ! R34 R(1,19) 2.1704 calculate D2E/DX2 analytically ! ! R35 R(4,15) 2.1704 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6949 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4823 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.8571 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1164 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7678 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.3948 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1163 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.3949 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.7678 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6947 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.4823 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 115.8573 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 113.5175 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 107.3147 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 110.2462 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.1563 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 110.0255 calculate D2E/DX2 analytically ! ! A18 A(11,5,12) 106.2855 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 113.5173 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 107.3149 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 110.2459 calculate D2E/DX2 analytically ! ! A22 A(5,6,13) 109.1565 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 110.0257 calculate D2E/DX2 analytically ! ! A24 A(13,6,14) 106.2853 calculate D2E/DX2 analytically ! ! A25 A(5,12,16) 106.8203 calculate D2E/DX2 analytically ! ! A26 A(5,12,17) 112.0366 calculate D2E/DX2 analytically ! ! A27 A(5,12,20) 125.782 calculate D2E/DX2 analytically ! ! A28 A(17,12,20) 48.369 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 69.6053 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 88.597 calculate D2E/DX2 analytically ! ! A31 A(6,14,17) 112.0363 calculate D2E/DX2 analytically ! ! A32 A(6,14,18) 106.8214 calculate D2E/DX2 analytically ! ! A33 A(6,14,19) 75.9185 calculate D2E/DX2 analytically ! ! A34 A(6,14,20) 90.7555 calculate D2E/DX2 analytically ! ! A35 A(6,14,21) 125.7843 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 43.5027 calculate D2E/DX2 analytically ! ! A37 A(15,14,18) 43.1945 calculate D2E/DX2 analytically ! ! A38 A(15,14,20) 36.8365 calculate D2E/DX2 analytically ! ! A39 A(15,14,21) 69.8692 calculate D2E/DX2 analytically ! ! A40 A(16,14,18) 43.2651 calculate D2E/DX2 analytically ! ! A41 A(16,14,19) 43.3272 calculate D2E/DX2 analytically ! ! A42 A(16,14,21) 68.0049 calculate D2E/DX2 analytically ! ! A43 A(17,14,19) 49.3451 calculate D2E/DX2 analytically ! ! A44 A(17,14,20) 29.5017 calculate D2E/DX2 analytically ! ! A45 A(17,14,21) 48.3695 calculate D2E/DX2 analytically ! ! A46 A(18,14,20) 54.7019 calculate D2E/DX2 analytically ! ! A47 A(19,14,20) 56.6873 calculate D2E/DX2 analytically ! ! A48 A(19,14,21) 53.146 calculate D2E/DX2 analytically ! ! A49 A(20,14,21) 77.1935 calculate D2E/DX2 analytically ! ! A50 A(14,15,23) 156.098 calculate D2E/DX2 analytically ! ! A51 A(16,15,19) 106.9864 calculate D2E/DX2 analytically ! ! A52 A(16,15,23) 120.4105 calculate D2E/DX2 analytically ! ! A53 A(19,15,23) 125.9805 calculate D2E/DX2 analytically ! ! A54 A(12,16,14) 43.5558 calculate D2E/DX2 analytically ! ! A55 A(12,16,15) 92.3485 calculate D2E/DX2 analytically ! ! A56 A(15,16,17) 109.0507 calculate D2E/DX2 analytically ! ! A57 A(15,16,20) 134.8496 calculate D2E/DX2 analytically ! ! A58 A(17,16,20) 116.0996 calculate D2E/DX2 analytically ! ! A59 A(12,17,14) 49.1011 calculate D2E/DX2 analytically ! ! A60 A(12,17,18) 100.8901 calculate D2E/DX2 analytically ! ! A61 A(16,17,18) 107.9173 calculate D2E/DX2 analytically ! ! A62 A(17,18,19) 109.0507 calculate D2E/DX2 analytically ! ! A63 A(17,18,21) 116.0996 calculate D2E/DX2 analytically ! ! A64 A(19,18,21) 134.8495 calculate D2E/DX2 analytically ! ! A65 A(14,19,22) 127.6409 calculate D2E/DX2 analytically ! ! A66 A(15,19,18) 106.9863 calculate D2E/DX2 analytically ! ! A67 A(15,19,22) 125.9808 calculate D2E/DX2 analytically ! ! A68 A(18,19,22) 120.4101 calculate D2E/DX2 analytically ! ! A69 A(12,20,14) 30.2401 calculate D2E/DX2 analytically ! ! A70 A(2,1,19) 92.7347 calculate D2E/DX2 analytically ! ! A71 A(6,1,19) 99.7995 calculate D2E/DX2 analytically ! ! A72 A(7,1,19) 97.5538 calculate D2E/DX2 analytically ! ! A73 A(3,4,15) 92.7343 calculate D2E/DX2 analytically ! ! A74 A(5,4,15) 99.8003 calculate D2E/DX2 analytically ! ! A75 A(10,4,15) 97.5537 calculate D2E/DX2 analytically ! ! A76 A(4,15,16) 99.5883 calculate D2E/DX2 analytically ! ! A77 A(4,15,19) 107.4389 calculate D2E/DX2 analytically ! ! A78 A(4,15,23) 89.6241 calculate D2E/DX2 analytically ! ! A79 A(1,19,15) 107.439 calculate D2E/DX2 analytically ! ! A80 A(1,19,18) 99.5892 calculate D2E/DX2 analytically ! ! A81 A(1,19,22) 89.6233 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.3589 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -155.3315 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -168.9676 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.3419 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -32.8788 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 87.8202 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -156.8353 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 169.4058 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,13) -69.8952 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) 45.4493 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 170.3472 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -170.347 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -34.3593 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 168.9676 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 155.3313 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) -1.3418 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 32.8794 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) -87.8193 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) 156.836 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -169.4055 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 69.8958 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,12) -45.4489 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -0.0004 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) -119.6558 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,14) 124.0757 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) 119.6547 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,13) -0.0007 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,14) -116.2692 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -124.0769 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 116.2676 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,14) -0.0008 calculate D2E/DX2 analytically ! ! D34 D(4,5,12,16) -42.44 calculate D2E/DX2 analytically ! ! D35 D(4,5,12,17) -74.6051 calculate D2E/DX2 analytically ! ! D36 D(4,5,12,20) -20.8832 calculate D2E/DX2 analytically ! ! D37 D(6,5,12,16) 83.5122 calculate D2E/DX2 analytically ! ! D38 D(6,5,12,17) 51.3471 calculate D2E/DX2 analytically ! ! D39 D(6,5,12,20) 105.069 calculate D2E/DX2 analytically ! ! D40 D(11,5,12,16) -158.4313 calculate D2E/DX2 analytically ! ! D41 D(11,5,12,17) 169.4035 calculate D2E/DX2 analytically ! ! D42 D(11,5,12,20) -136.8745 calculate D2E/DX2 analytically ! ! D43 D(1,6,14,15) 64.7793 calculate D2E/DX2 analytically ! ! D44 D(1,6,14,16) 82.2334 calculate D2E/DX2 analytically ! ! D45 D(1,6,14,17) 74.6068 calculate D2E/DX2 analytically ! ! D46 D(1,6,14,18) 42.4415 calculate D2E/DX2 analytically ! ! D47 D(1,6,14,19) 40.3122 calculate D2E/DX2 analytically ! ! D48 D(1,6,14,20) 95.5913 calculate D2E/DX2 analytically ! ! D49 D(1,6,14,21) 20.8845 calculate D2E/DX2 analytically ! ! D50 D(5,6,14,15) -61.1726 calculate D2E/DX2 analytically ! ! D51 D(5,6,14,16) -43.7185 calculate D2E/DX2 analytically ! ! D52 D(5,6,14,17) -51.3451 calculate D2E/DX2 analytically ! ! D53 D(5,6,14,18) -83.5104 calculate D2E/DX2 analytically ! ! D54 D(5,6,14,19) -85.6397 calculate D2E/DX2 analytically ! ! D55 D(5,6,14,20) -30.3606 calculate D2E/DX2 analytically ! ! D56 D(5,6,14,21) -105.0674 calculate D2E/DX2 analytically ! ! D57 D(13,6,14,15) -179.2294 calculate D2E/DX2 analytically ! ! D58 D(13,6,14,16) -161.7752 calculate D2E/DX2 analytically ! ! D59 D(13,6,14,17) -169.4018 calculate D2E/DX2 analytically ! ! D60 D(13,6,14,18) 158.4329 calculate D2E/DX2 analytically ! ! D61 D(13,6,14,19) 156.3036 calculate D2E/DX2 analytically ! ! D62 D(13,6,14,20) -148.4173 calculate D2E/DX2 analytically ! ! D63 D(13,6,14,21) 136.8759 calculate D2E/DX2 analytically ! ! D64 D(5,12,16,14) -68.9913 calculate D2E/DX2 analytically ! ! D65 D(5,12,16,15) 4.0129 calculate D2E/DX2 analytically ! ! D66 D(5,12,17,14) -53.7696 calculate D2E/DX2 analytically ! ! D67 D(5,12,17,18) -18.5938 calculate D2E/DX2 analytically ! ! D68 D(20,12,17,14) -172.7275 calculate D2E/DX2 analytically ! ! D69 D(20,12,17,18) -137.5517 calculate D2E/DX2 analytically ! ! D70 D(5,12,20,14) -81.5373 calculate D2E/DX2 analytically ! ! D71 D(17,12,20,14) 7.2117 calculate D2E/DX2 analytically ! ! D72 D(6,14,15,23) 4.1748 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,23) -162.538 calculate D2E/DX2 analytically ! ! D74 D(18,14,15,23) 152.0677 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,23) -117.1432 calculate D2E/DX2 analytically ! ! D76 D(21,14,15,23) 147.3732 calculate D2E/DX2 analytically ! ! D77 D(6,14,16,12) 63.3612 calculate D2E/DX2 analytically ! ! D78 D(18,14,16,12) -179.9988 calculate D2E/DX2 analytically ! ! D79 D(19,14,16,12) 134.1699 calculate D2E/DX2 analytically ! ! D80 D(21,14,16,12) -166.7934 calculate D2E/DX2 analytically ! ! D81 D(6,14,17,12) 53.7687 calculate D2E/DX2 analytically ! ! D82 D(15,14,17,12) 67.2073 calculate D2E/DX2 analytically ! ! D83 D(19,14,17,12) 99.8548 calculate D2E/DX2 analytically ! ! D84 D(20,14,17,12) 7.1209 calculate D2E/DX2 analytically ! ! D85 D(21,14,17,12) 172.7299 calculate D2E/DX2 analytically ! ! D86 D(6,14,19,22) -79.013 calculate D2E/DX2 analytically ! ! D87 D(16,14,19,22) 177.7405 calculate D2E/DX2 analytically ! ! D88 D(17,14,19,22) 144.494 calculate D2E/DX2 analytically ! ! D89 D(20,14,19,22) -179.4478 calculate D2E/DX2 analytically ! ! D90 D(21,14,19,22) 81.2798 calculate D2E/DX2 analytically ! ! D91 D(6,14,20,12) 53.3674 calculate D2E/DX2 analytically ! ! D92 D(15,14,20,12) 106.5753 calculate D2E/DX2 analytically ! ! D93 D(17,14,20,12) -169.0158 calculate D2E/DX2 analytically ! ! D94 D(18,14,20,12) 163.5657 calculate D2E/DX2 analytically ! ! D95 D(19,14,20,12) 125.9199 calculate D2E/DX2 analytically ! ! D96 D(21,14,20,12) -179.9982 calculate D2E/DX2 analytically ! ! D97 D(19,15,16,12) -89.4333 calculate D2E/DX2 analytically ! ! D98 D(19,15,16,17) -0.5693 calculate D2E/DX2 analytically ! ! D99 D(19,15,16,20) 179.2631 calculate D2E/DX2 analytically ! ! D100 D(23,15,16,12) 117.4916 calculate D2E/DX2 analytically ! ! D101 D(23,15,16,17) -153.6444 calculate D2E/DX2 analytically ! ! D102 D(23,15,16,20) 26.188 calculate D2E/DX2 analytically ! ! D103 D(16,15,19,18) 0.0003 calculate D2E/DX2 analytically ! ! D104 D(16,15,19,22) -151.1445 calculate D2E/DX2 analytically ! ! D105 D(23,15,19,18) 151.1453 calculate D2E/DX2 analytically ! ! D106 D(23,15,19,22) 0.0005 calculate D2E/DX2 analytically ! ! D107 D(15,16,17,18) 0.9251 calculate D2E/DX2 analytically ! ! D108 D(20,16,17,18) -178.9426 calculate D2E/DX2 analytically ! ! D109 D(12,17,18,19) 62.0292 calculate D2E/DX2 analytically ! ! D110 D(12,17,18,21) -118.103 calculate D2E/DX2 analytically ! ! D111 D(16,17,18,19) -0.9249 calculate D2E/DX2 analytically ! ! D112 D(16,17,18,21) 178.943 calculate D2E/DX2 analytically ! ! D113 D(17,18,19,15) 0.5688 calculate D2E/DX2 analytically ! ! D114 D(17,18,19,22) 153.6439 calculate D2E/DX2 analytically ! ! D115 D(21,18,19,15) -179.2638 calculate D2E/DX2 analytically ! ! D116 D(21,18,19,22) -26.1887 calculate D2E/DX2 analytically ! ! D117 D(19,1,2,3) -68.5495 calculate D2E/DX2 analytically ! ! D118 D(19,1,2,8) 101.7601 calculate D2E/DX2 analytically ! ! D119 D(19,1,6,5) 65.9937 calculate D2E/DX2 analytically ! ! D120 D(19,1,6,13) -173.3074 calculate D2E/DX2 analytically ! ! D121 D(19,1,6,14) -57.9628 calculate D2E/DX2 analytically ! ! D122 D(2,1,19,15) 59.366 calculate D2E/DX2 analytically ! ! D123 D(2,1,19,18) 170.6892 calculate D2E/DX2 analytically ! ! D124 D(2,1,19,22) -68.4964 calculate D2E/DX2 analytically ! ! D125 D(6,1,19,15) -61.4004 calculate D2E/DX2 analytically ! ! D126 D(6,1,19,18) 49.9227 calculate D2E/DX2 analytically ! ! D127 D(6,1,19,22) 170.7371 calculate D2E/DX2 analytically ! ! D128 D(7,1,19,15) -179.3935 calculate D2E/DX2 analytically ! ! D129 D(7,1,19,18) -68.0704 calculate D2E/DX2 analytically ! ! D130 D(7,1,19,22) 52.7441 calculate D2E/DX2 analytically ! ! D131 D(2,3,4,15) 68.5499 calculate D2E/DX2 analytically ! ! D132 D(9,3,4,15) -101.7596 calculate D2E/DX2 analytically ! ! D133 D(15,4,5,6) -65.993 calculate D2E/DX2 analytically ! ! D134 D(15,4,5,11) 173.3083 calculate D2E/DX2 analytically ! ! D135 D(15,4,5,12) 57.9636 calculate D2E/DX2 analytically ! ! D136 D(3,4,15,16) -170.6911 calculate D2E/DX2 analytically ! ! D137 D(3,4,15,19) -59.3683 calculate D2E/DX2 analytically ! ! D138 D(3,4,15,23) 68.494 calculate D2E/DX2 analytically ! ! D139 D(5,4,15,16) -49.9248 calculate D2E/DX2 analytically ! ! D140 D(5,4,15,19) 61.398 calculate D2E/DX2 analytically ! ! D141 D(5,4,15,23) -170.7397 calculate D2E/DX2 analytically ! ! D142 D(10,4,15,16) 68.0685 calculate D2E/DX2 analytically ! ! D143 D(10,4,15,19) 179.3913 calculate D2E/DX2 analytically ! ! D144 D(10,4,15,23) -52.7463 calculate D2E/DX2 analytically ! ! D145 D(4,15,16,17) 111.1094 calculate D2E/DX2 analytically ! ! D146 D(4,15,16,20) -69.0582 calculate D2E/DX2 analytically ! ! D147 D(4,15,19,1) 0.0013 calculate D2E/DX2 analytically ! ! D148 D(4,15,19,18) -106.1712 calculate D2E/DX2 analytically ! ! D149 D(4,15,19,22) 102.684 calculate D2E/DX2 analytically ! ! D150 D(16,15,19,1) 106.1728 calculate D2E/DX2 analytically ! ! D151 D(23,15,19,1) -102.6822 calculate D2E/DX2 analytically ! ! D152 D(17,18,19,1) -111.1103 calculate D2E/DX2 analytically ! ! D153 D(21,18,19,1) 69.0571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.124942 4.572734 -0.010031 2 6 0 6.345128 3.898003 0.002993 3 6 0 6.324988 2.501403 0.009542 4 6 0 5.085850 1.862046 0.002678 5 6 0 3.934356 2.476547 0.720902 6 6 0 3.956300 3.998456 0.713762 7 1 0 5.088287 5.658334 -0.197326 8 1 0 7.289243 4.440022 -0.151072 9 1 0 7.253059 1.930964 -0.139305 10 1 0 5.017882 0.776245 -0.174433 11 1 0 3.969997 2.111438 1.785645 12 1 0 2.964605 2.103567 0.292082 13 1 0 4.002584 4.372361 1.775037 14 1 0 2.997654 4.395206 0.281317 15 6 0 4.646538 2.509403 -2.021808 16 6 0 3.220052 2.094718 -2.110613 17 8 0 2.408117 3.246153 -2.155673 18 6 0 3.252886 4.374098 -2.121288 19 6 0 4.666848 3.919352 -2.028415 20 8 0 2.635987 1.023841 -2.153073 21 8 0 2.699900 5.460909 -2.173846 22 1 0 5.475995 4.547898 -2.407806 23 1 0 5.437203 1.854290 -2.395178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393931 1.396761 0.000000 4 C 2.710999 2.393931 1.394376 0.000000 5 C 2.519079 2.889248 2.494348 1.489764 0.000000 6 C 1.489763 2.494350 2.889252 2.519082 1.522085 7 H 1.102249 2.172220 3.396828 3.801554 3.506918 8 H 2.172948 1.099487 2.171136 3.394781 3.983822 9 H 3.394781 2.171136 1.099487 2.172948 3.471514 10 H 3.801554 3.396828 2.172221 1.102249 2.206055 11 H 3.258270 3.465676 2.975330 2.118087 1.126167 12 H 3.294709 3.838165 3.395625 2.154476 1.124018 13 H 2.118089 2.975343 3.465691 3.258282 2.170246 14 H 2.154473 3.395623 3.838164 3.294708 2.179885 15 C 2.921207 2.985504 2.635079 2.170394 2.833856 16 C 3.765848 4.181539 3.781677 2.828664 2.945081 17 O 3.707389 4.537048 4.537035 3.707356 3.346099 18 C 2.828685 3.781693 4.181535 3.765820 3.484702 19 C 2.170399 2.635090 2.985512 2.921201 3.190138 20 O 4.835511 5.164026 4.524248 3.369226 3.472153 21 O 3.369241 4.524267 5.164022 4.835477 4.337035 22 H 2.423465 2.643805 3.279101 3.629938 4.056595 23 H 3.629926 3.279072 2.643784 2.423473 3.515068 6 7 8 9 10 6 C 0.000000 7 H 2.206053 0.000000 8 H 3.471516 2.516074 0.000000 9 H 3.983826 4.310788 2.509346 0.000000 10 H 3.506921 4.882651 4.310788 2.516074 0.000000 11 H 2.170244 4.214643 4.493391 3.810052 2.592818 12 H 2.179881 4.169642 4.935372 4.313551 2.489049 13 H 1.126166 2.592816 3.810065 4.493408 4.214655 14 H 1.124020 2.489044 4.313549 4.935371 4.169641 15 C 3.190149 3.666012 3.769726 3.266858 2.560180 16 C 3.484735 4.455372 5.089064 4.491995 2.952855 17 O 3.346115 4.103298 5.410096 5.410077 4.103246 18 C 2.945065 2.952896 4.492024 5.089062 4.455334 19 C 2.833844 2.560187 3.266875 3.769737 3.666006 20 O 4.337085 5.596182 6.109918 5.118153 3.106403 21 O 3.472116 3.106446 5.118193 6.109921 5.596139 22 H 3.515046 2.503919 2.896956 3.892608 4.407175 23 H 4.056603 4.407159 3.892566 2.896925 2.503940 11 12 13 14 15 11 H 0.000000 12 H 1.800446 0.000000 13 H 2.261183 2.902410 0.000000 14 H 2.902422 2.291903 1.800446 0.000000 15 C 3.887515 2.889236 4.278004 3.402860 0.000000 16 C 3.967810 2.416252 4.571465 3.326114 1.488192 17 O 4.388739 2.758022 4.388752 2.758042 2.360350 18 C 4.571434 3.326075 3.967795 2.416216 2.330076 19 C 4.277991 3.402854 3.887507 2.889205 1.410111 20 O 4.298366 2.693061 5.339496 4.174106 2.503286 21 O 5.339445 4.174041 4.298325 2.692992 3.538914 22 H 5.078326 4.423938 4.438235 3.660174 2.234381 23 H 4.438253 3.660224 5.078336 4.423943 1.092578 16 17 18 19 20 16 C 0.000000 17 O 1.409636 0.000000 18 C 2.279642 1.409637 0.000000 19 C 2.330079 2.360351 1.488190 0.000000 20 O 1.220538 2.233966 3.406729 3.538916 0.000000 21 O 3.406729 2.233968 1.220538 2.503284 4.437578 22 H 3.345998 3.342153 2.248225 1.092578 4.533158 23 H 2.248230 3.342156 3.345996 2.234377 2.931735 21 22 23 21 O 0.000000 22 H 2.931729 0.000000 23 H 4.533157 2.693917 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 1.370653 1.355491 0.134220 2 6 0 2.306633 0.698339 -0.663513 3 6 0 2.306608 -0.698422 -0.663486 4 6 0 1.370602 -1.355508 0.134272 5 6 0 0.965821 -0.761017 1.438928 6 6 0 0.965844 0.761067 1.438898 7 1 0 1.211833 2.441317 0.030737 8 1 0 2.915055 1.254606 -1.391017 9 1 0 2.915009 -1.254740 -1.390968 10 1 0 1.211743 -2.441333 0.030830 11 1 0 1.692791 -1.130561 2.215590 12 1 0 -0.044962 -1.145902 1.744864 13 1 0 1.692815 1.130622 2.215554 14 1 0 -0.044932 1.146000 1.744806 15 6 0 -0.292084 -0.705062 -1.099828 16 6 0 -1.425092 -1.139815 -0.238435 17 8 0 -2.077227 0.000014 0.273994 18 6 0 -1.425070 1.139828 -0.238444 19 6 0 -0.292074 0.705050 -1.099837 20 8 0 -1.885950 -2.218776 0.097963 21 8 0 -1.885903 2.218801 0.097951 22 1 0 0.066127 1.346947 -1.908160 23 1 0 0.066115 -1.346969 -1.908144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200747 0.8808661 0.6754185 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5604095856 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\Module3\maleicanhydride\exo\nm6 07_exo_transition_state.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198512469E-01 A.U. after 2 cycles Convg = 0.8662D-09 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 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 4.148967 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148965 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080716 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861887 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 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861886 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205186 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264537 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677297 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.205190 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263259 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263259 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829378 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829378 Mulliken atomic charges: 1 1 C -0.080714 2 C -0.148967 3 C -0.148965 4 C -0.080716 5 C -0.151514 6 C -0.151514 7 H 0.138113 8 H 0.140077 9 H 0.140077 10 H 0.138114 11 H 0.102900 12 H 0.107496 13 H 0.102900 14 H 0.107496 15 C -0.205186 16 C 0.322703 17 O -0.264537 18 C 0.322703 19 C -0.205190 20 O -0.263259 21 O -0.263259 22 H 0.170622 23 H 0.170622 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057398 2 C -0.008891 3 C -0.008888 4 C 0.057397 5 C 0.058882 6 C 0.058882 15 C -0.034564 16 C 0.322703 17 O -0.264537 18 C 0.322703 19 C -0.034568 20 O -0.263259 21 O -0.263259 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.119440 2 C -0.157089 3 C -0.157079 4 C -0.119451 5 C -0.063175 6 C -0.063175 7 H 0.098364 8 H 0.140653 9 H 0.140653 10 H 0.098366 11 H 0.058142 12 H 0.057113 13 H 0.058142 14 H 0.057113 15 C -0.136061 16 C 1.154993 17 O -0.819596 18 C 1.154994 19 C -0.136075 20 O -0.718155 21 O -0.718154 22 H 0.094451 23 H 0.094450 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021076 2 C -0.016437 3 C -0.016426 4 C -0.021085 5 C 0.052079 6 C 0.052080 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.041611 16 C 1.154993 17 O -0.819596 18 C 1.154994 19 C -0.041624 20 O -0.718155 21 O -0.718154 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705604095856D+02 E-N=-7.441693100519D+02 KE=-1.462534922219D+02 Exact polarizability: 112.809 0.000 122.737 -7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.867 -8.108 0.000 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1908 -1.2719 -1.0996 -0.0047 0.3253 1.0943 Low frequencies --- 2.4347 60.8662 123.8742 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3333487 16.5289160 8.9830025 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 -- -812.1908 60.8662 123.8742 Red. masses -- 7.0435 4.4894 7.1643 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8972 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 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 3 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 4 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 5 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 6 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 7 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 8 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 9 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 10 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 13 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 14 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 15 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 16 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 17 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 20 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 23 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 4 5 6 A A A Frequencies -- 139.2204 167.5127 218.9274 Red. masses -- 8.3663 14.3988 4.4340 Frc consts -- 0.0955 0.2381 0.1252 IR Inten -- 4.1506 0.3663 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 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 4 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 6 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 8 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 9 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 10 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 11 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 12 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 13 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 14 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 16 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 17 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 19 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 20 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 22 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 23 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 7 8 9 A A A Frequencies -- 234.7612 257.8436 359.4519 Red. masses -- 3.8325 1.9109 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1317 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 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 3 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 4 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 5 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 6 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 7 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 8 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 9 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 10 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 11 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 12 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 13 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 14 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 15 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 16 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 17 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 18 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 19 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 20 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 21 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 22 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 23 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6314 446.6042 500.8215 Red. masses -- 11.0337 7.0439 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5834 0.0297 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 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 3 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 4 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 5 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 6 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 7 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 8 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 9 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 10 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 11 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 12 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 13 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 14 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 15 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 16 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 17 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 18 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 19 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 20 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 21 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 22 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 23 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 13 14 15 A A A Frequencies -- 554.9223 581.9277 601.5125 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4591 0.4704 1.3392 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 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 3 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 4 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 5 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 6 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 7 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 8 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 9 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 10 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 11 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 12 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 13 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 14 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 15 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 0.04 0.01 0.04 16 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 17 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 18 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 19 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 20 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 21 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 22 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 23 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 16 17 18 A A A Frequencies -- 674.2465 698.0931 734.5394 Red. masses -- 6.7830 12.1763 6.0657 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2670 0.8744 4.8201 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 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 4 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 5 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 7 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 8 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 9 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 10 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 11 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 12 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 14 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 15 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 16 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 17 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 18 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 19 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 20 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 21 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 22 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 23 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 19 20 21 A A A Frequencies -- 771.5548 802.3414 819.7765 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5751 72.0896 0.3777 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 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 3 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 4 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 5 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 6 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 7 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 8 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 9 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 10 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 11 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 12 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 13 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 14 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 16 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 19 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 20 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 23 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 22 23 24 A A A Frequencies -- 877.5845 891.9303 971.0803 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6386 1.0185 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 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 3 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 4 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 5 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 6 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 7 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 8 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 9 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 10 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.01 0.15 11 1 0.14 0.03 -0.19 0.06 0.09 -0.02 -0.11 0.00 0.18 12 1 0.03 0.03 0.11 0.04 -0.08 0.07 -0.02 -0.02 -0.05 13 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 14 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 15 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 16 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 19 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 23 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.41 0.16 -0.32 25 26 27 A A A Frequencies -- 976.7594 984.8492 996.8591 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7322 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 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 3 6 -0.02 0.00 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 4 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 5 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 6 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 7 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 8 1 0.20 0.00 0.13 0.41 0.04 0.39 0.02 -0.11 0.11 9 1 0.20 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 10 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 11 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 12 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 13 1 0.03 -0.15 0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 14 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 15 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 16 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 19 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 20 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 23 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 28 29 30 A A A Frequencies -- 1059.1443 1063.8512 1068.9904 Red. masses -- 1.6384 2.0732 2.1181 Frc consts -- 1.0829 1.3825 1.4261 IR Inten -- 0.0556 1.9138 19.0397 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 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 3 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 4 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 5 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 6 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 7 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 8 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 9 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 10 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 11 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 12 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 13 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 14 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 15 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 16 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 17 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 18 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 19 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 20 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 21 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 22 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 23 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 31 32 33 A A A Frequencies -- 1095.9800 1099.5827 1101.8411 Red. masses -- 1.1733 5.1409 1.6994 Frc consts -- 0.8304 3.6622 1.2156 IR Inten -- 3.2114 2.8608 9.3840 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 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 4 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 5 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 6 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 7 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 8 1 0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 9 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 10 1 -0.13 0.01 0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 11 1 -0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 12 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 13 1 -0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 14 1 0.02 0.03 -0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 15 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 -0.04 0.02 -0.01 16 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 17 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 18 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 19 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 20 8 -0.01 -0.03 0.01 0.06 0.13 -0.04 0.00 0.01 0.00 21 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 22 1 -0.32 0.56 0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 23 1 -0.32 -0.56 0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 34 35 36 A A A Frequencies -- 1160.6177 1167.5004 1182.3574 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3473 3.2321 0.6745 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 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 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 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 5 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 6 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 7 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 8 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 9 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 10 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 11 1 -0.09 0.38 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 12 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 13 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 14 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 23 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 37 38 39 A A A Frequencies -- 1198.6941 1203.0913 1208.2574 Red. masses -- 1.4791 1.5012 2.0244 Frc consts -- 1.2521 1.2803 1.7413 IR Inten -- 92.2748 0.8586 162.4602 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 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 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 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 5 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 6 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 7 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 8 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 9 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 10 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 11 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 12 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 13 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 14 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 15 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 16 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 17 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 18 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 20 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 23 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 40 41 42 A A A Frequencies -- 1242.7572 1303.9934 1335.8900 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2019 0.0539 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 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 3 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 4 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 5 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 6 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 7 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 8 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 9 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 10 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 11 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 12 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 13 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 14 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 15 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 22 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 23 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5331 1401.5432 1409.4167 Red. masses -- 8.1499 1.1166 3.5021 Frc consts -- 9.2980 1.2923 4.0988 IR Inten -- 220.4103 5.3845 1.5316 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 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 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 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 5 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 6 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 7 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 8 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 9 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 10 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 11 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 12 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 13 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 14 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 15 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 0.20 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 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 23 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1415.1990 1442.3970 1470.7301 Red. masses -- 1.1212 2.2876 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2364 2.8752 95.6584 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 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 3 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 4 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 5 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 6 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 7 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 8 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 9 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 10 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 11 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 12 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 13 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 14 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 23 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 49 50 51 A A A Frequencies -- 1544.1322 1665.6942 1691.7639 Red. masses -- 4.5785 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9073 14.3374 17.1334 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 0.09 0.23 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 3 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 4 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 0.26 0.13 -0.31 5 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 6 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 7 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 8 1 0.26 -0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 9 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 10 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 11 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 12 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 13 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 14 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 15 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 19 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 23 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6328 2176.0106 2980.7262 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1402 35.9073 5.6898 IR Inten -- 632.3519 202.3323 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 0.01 0.00 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 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 12 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 14 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 15 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 16 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 -0.01 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 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 20 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 21 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4009 3071.9357 3073.1729 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7113 4.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 6 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 12 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 13 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.30 14 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.17 0.13 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6600 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6936 4.6756 32.5313 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 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 4 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 0.02 -0.11 0.01 8 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 9 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 10 1 0.10 0.69 0.07 -0.10 -0.68 -0.07 -0.02 -0.11 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8602 3224.5036 3230.5995 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2447 46.3273 82.8257 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 0.23 0.41 -0.52 23 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 0.23 -0.41 -0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.205472048.825862672.03394 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22007 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.5 (Joules/Mol) 116.27784 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.23 200.31 241.01 314.99 (Kelvin) 337.77 370.98 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.09 1004.40 1056.84 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.64 1538.04 1576.87 1582.05 1585.30 1669.87 1679.77 1701.15 1724.65 1730.98 1738.41 1788.05 1876.15 1922.05 2002.10 2016.51 2027.83 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.46 3130.79 4288.59 4321.22 4419.82 4421.60 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 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 26.395 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 0.165043D-68 -68.782404 -158.377339 Total V=0 0.281674D+17 16.449746 37.876940 Vib (Bot) 0.173479D-82 -82.760754 -190.563679 Vib (Bot) 1 0.339239D+01 0.530505 1.221534 Vib (Bot) 2 0.164822D+01 0.217014 0.499693 Vib (Bot) 3 0.146084D+01 0.164602 0.379010 Vib (Bot) 4 0.120402D+01 0.080633 0.185665 Vib (Bot) 5 0.903918D+00 -0.043871 -0.101016 Vib (Bot) 6 0.837211D+00 -0.077165 -0.177679 Vib (Bot) 7 0.754089D+00 -0.122577 -0.282245 Vib (Bot) 8 0.510103D+00 -0.292342 -0.673142 Vib (Bot) 9 0.459384D+00 -0.337824 -0.777868 Vib (Bot) 10 0.385037D+00 -0.414498 -0.954417 Vib (Bot) 11 0.327928D+00 -0.484222 -1.114962 Vib (Bot) 12 0.281463D+00 -0.550579 -1.267754 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394914 Vib (V=0) 0.296071D+03 2.471396 5.690600 Vib (V=0) 1 0.392904D+01 0.594286 1.368394 Vib (V=0) 2 0.222239D+01 0.346820 0.798581 Vib (V=0) 3 0.204404D+01 0.310488 0.714926 Vib (V=0) 4 0.180371D+01 0.256167 0.589846 Vib (V=0) 5 0.153299D+01 0.185539 0.427220 Vib (V=0) 6 0.147515D+01 0.168837 0.388761 Vib (V=0) 7 0.140479D+01 0.147612 0.339890 Vib (V=0) 8 0.121429D+01 0.084321 0.194157 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113107D+01 0.053491 0.123167 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000048 -0.000000268 0.000000169 2 6 -0.000000410 -0.000000423 0.000000008 3 6 -0.000000074 0.000000534 -0.000000164 4 6 0.000000094 0.000000477 0.000000164 5 6 -0.000000209 0.000002478 0.000000382 6 6 -0.000000442 -0.000002073 -0.000000495 7 1 0.000000116 0.000000034 -0.000000041 8 1 -0.000000015 0.000000008 0.000000040 9 1 -0.000000009 0.000000027 0.000000034 10 1 -0.000000021 0.000000000 0.000000092 11 1 -0.000000149 0.000000246 -0.000000204 12 1 0.000000417 0.000000251 -0.000000224 13 1 0.000000038 -0.000000434 -0.000000147 14 1 0.000000894 -0.000001015 0.000000821 15 6 -0.000000890 0.000000819 -0.000000006 16 6 -0.000001513 -0.000001475 -0.000000276 17 8 0.000001600 0.000001003 -0.000000497 18 6 -0.000003502 0.000002601 -0.000000376 19 6 -0.000000352 -0.000001052 -0.000000098 20 8 0.000002336 0.000006246 0.000000493 21 8 0.000002280 -0.000007536 0.000000279 22 1 0.000000121 -0.000000098 -0.000000002 23 1 -0.000000357 -0.000000351 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007536 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005300 RMS 0.000000577 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05639 0.00037 0.00157 0.00260 0.00377 Eigenvalues --- 0.00461 0.00512 0.00597 0.00720 0.00884 Eigenvalues --- 0.01142 0.01251 0.01453 0.01595 0.01757 Eigenvalues --- 0.01975 0.02033 0.02124 0.02145 0.02388 Eigenvalues --- 0.02422 0.02609 0.02860 0.03308 0.03446 Eigenvalues --- 0.03578 0.03744 0.03965 0.04248 0.04532 Eigenvalues --- 0.05661 0.05823 0.07319 0.08147 0.09652 Eigenvalues --- 0.09736 0.10996 0.11139 0.13036 0.15956 Eigenvalues --- 0.17587 0.20981 0.22282 0.25494 0.25752 Eigenvalues --- 0.28180 0.28960 0.30389 0.32744 0.33354 Eigenvalues --- 0.34634 0.35585 0.36282 0.36295 0.36524 Eigenvalues --- 0.37028 0.37328 0.42472 0.49580 0.52411 Eigenvalues --- 0.62591 0.72077 0.868451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R35 R34 R26 D17 R22 1 0.52314 0.49549 -0.13798 0.12519 0.12448 D15 R1 D2 D1 R6 1 0.12404 -0.12376 -0.12370 -0.12369 -0.12358 Angle between quadratic step and forces= 83.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001043 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 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R3 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R4 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R7 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R8 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R15 4.56605 0.00000 0.00000 -0.00002 -0.00002 4.56603 R16 5.21191 0.00000 0.00000 0.00005 0.00005 5.21196 R17 5.08915 0.00000 0.00000 -0.00006 -0.00006 5.08909 R18 6.43047 0.00000 0.00000 -0.00001 -0.00001 6.43046 R19 6.28544 0.00000 0.00000 -0.00004 -0.00004 6.28541 R20 5.21194 0.00000 0.00000 0.00002 0.00002 5.21196 R21 4.56599 0.00000 0.00000 0.00005 0.00005 4.56603 R22 5.45981 0.00000 0.00000 0.00002 0.00002 5.45983 R23 7.88792 0.00000 0.00000 -0.00008 -0.00008 7.88784 R24 5.08902 0.00000 0.00000 0.00007 0.00007 5.08908 R25 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 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 2.66383 0.00000 0.00000 0.00000 0.00000 2.66382 R29 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R30 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R31 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R32 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R33 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R34 4.10146 0.00000 0.00000 -0.00001 -0.00001 4.10145 R35 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 A1 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A2 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A3 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A4 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A5 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A6 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A7 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A8 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A9 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A10 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A13 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A14 1.87299 0.00000 0.00000 0.00000 0.00000 1.87300 A15 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A16 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A17 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A18 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A19 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A22 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 1.86437 0.00000 0.00000 0.00001 0.00001 1.86438 A26 1.95541 0.00000 0.00000 0.00000 0.00000 1.95541 A27 2.19531 0.00000 0.00000 0.00002 0.00002 2.19533 A28 0.84420 0.00000 0.00000 0.00000 0.00000 0.84420 A29 1.21484 0.00000 0.00000 0.00000 0.00000 1.21484 A30 1.54631 0.00000 0.00000 0.00001 0.00001 1.54632 A31 1.95540 0.00000 0.00000 0.00001 0.00001 1.95541 A32 1.86438 0.00000 0.00000 -0.00001 -0.00001 1.86438 A33 1.32503 0.00000 0.00000 -0.00001 -0.00001 1.32502 A34 1.58398 0.00000 0.00000 0.00001 0.00001 1.58399 A35 2.19535 0.00000 0.00000 -0.00002 -0.00002 2.19533 A36 0.75927 0.00000 0.00000 0.00000 0.00000 0.75927 A37 0.75389 0.00000 0.00000 0.00000 0.00000 0.75389 A38 0.64292 0.00000 0.00000 0.00001 0.00001 0.64292 A39 1.21945 0.00000 0.00000 -0.00001 -0.00001 1.21944 A40 0.75512 0.00000 0.00000 0.00000 0.00000 0.75512 A41 0.75620 0.00000 0.00000 0.00000 0.00000 0.75620 A42 1.18691 0.00000 0.00000 0.00000 0.00000 1.18690 A43 0.86123 0.00000 0.00000 0.00000 0.00000 0.86123 A44 0.51490 0.00000 0.00000 0.00001 0.00001 0.51491 A45 0.84421 0.00000 0.00000 -0.00001 -0.00001 0.84420 A46 0.95473 0.00000 0.00000 0.00001 0.00001 0.95474 A47 0.98938 0.00000 0.00000 0.00001 0.00001 0.98939 A48 0.92757 0.00000 0.00000 -0.00001 -0.00001 0.92756 A49 1.34728 0.00000 0.00000 0.00000 0.00000 1.34728 A50 2.72442 0.00000 0.00000 0.00000 0.00000 2.72443 A51 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A52 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A53 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A54 0.76019 0.00000 0.00000 0.00000 0.00000 0.76019 A55 1.61179 0.00000 0.00000 -0.00001 -0.00001 1.61178 A56 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A57 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A58 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A59 0.85698 0.00000 0.00000 -0.00001 -0.00001 0.85697 A60 1.76086 0.00000 0.00000 0.00000 0.00000 1.76086 A61 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A62 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A63 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A64 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A65 2.22775 0.00000 0.00000 0.00001 0.00001 2.22777 A66 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A67 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A68 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A69 0.52779 0.00000 0.00000 0.00000 0.00000 0.52779 A70 1.61853 0.00000 0.00000 0.00000 0.00000 1.61852 A71 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A72 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A73 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A74 1.74184 0.00000 0.00000 -0.00001 -0.00001 1.74184 A75 1.70263 0.00000 0.00000 0.00000 0.00000 1.70263 A76 1.73814 0.00000 0.00000 0.00001 0.00001 1.73816 A77 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A78 1.56424 0.00000 0.00000 -0.00001 -0.00001 1.56423 A79 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A80 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A81 1.56422 0.00000 0.00000 0.00000 0.00000 1.56423 D1 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D2 -2.71105 0.00000 0.00000 0.00000 0.00000 -2.71104 D3 -2.94904 0.00000 0.00000 0.00000 0.00000 -2.94904 D4 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D5 -0.57384 0.00000 0.00000 -0.00001 -0.00001 -0.57385 D6 1.53275 0.00000 0.00000 -0.00001 -0.00001 1.53274 D7 -2.73729 0.00000 0.00000 0.00000 0.00000 -2.73730 D8 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D9 -1.21990 0.00000 0.00000 0.00000 0.00000 -1.21990 D10 0.79324 0.00000 0.00000 0.00000 0.00000 0.79324 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D13 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D14 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.42310 D71 0.12587 0.00000 0.00000 -0.00003 -0.00003 0.12584 D72 0.07286 0.00000 0.00000 0.00006 0.00006 0.07292 D73 -2.83682 0.00000 0.00000 0.00003 0.00003 -2.83679 D74 2.65408 0.00000 0.00000 0.00004 0.00004 2.65412 D75 -2.04453 0.00000 0.00000 0.00004 0.00004 -2.04449 D76 2.57215 0.00000 0.00000 0.00004 0.00004 2.57219 D77 1.10586 0.00000 0.00000 0.00000 0.00000 1.10586 D78 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D79 2.34171 0.00000 0.00000 -0.00002 -0.00002 2.34169 D80 -2.91109 0.00000 0.00000 -0.00002 -0.00002 -2.91112 D81 0.93844 0.00000 0.00000 0.00001 0.00001 0.93845 D82 1.17299 0.00000 0.00000 -0.00002 -0.00002 1.17297 D83 1.74280 0.00000 0.00000 -0.00001 -0.00001 1.74278 D84 0.12428 0.00000 0.00000 -0.00003 -0.00003 0.12425 D85 3.01471 0.00000 0.00000 -0.00002 -0.00002 3.01469 D86 -1.37904 0.00000 0.00000 0.00002 0.00002 -1.37901 D87 3.10216 0.00000 0.00000 0.00001 0.00001 3.10216 D88 2.52190 0.00000 0.00000 0.00000 0.00000 2.52189 D89 -3.13196 0.00000 0.00000 0.00001 0.00001 -3.13195 D90 1.41860 0.00000 0.00000 0.00001 0.00001 1.41861 D91 0.93144 0.00000 0.00000 -0.00001 -0.00001 0.93143 D92 1.86009 0.00000 0.00000 -0.00002 -0.00002 1.86007 D93 -2.94988 0.00000 0.00000 -0.00004 -0.00004 -2.94993 D94 2.85476 0.00000 0.00000 -0.00003 -0.00003 2.85473 D95 2.19772 0.00000 0.00000 -0.00002 -0.00002 2.19769 D96 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D97 -1.56091 0.00000 0.00000 -0.00002 -0.00002 -1.56092 D98 -0.00994 0.00000 0.00000 0.00001 0.00001 -0.00992 D99 3.12873 0.00000 0.00000 0.00002 0.00002 3.12875 D100 2.05062 0.00000 0.00000 -0.00002 -0.00002 2.05060 D101 -2.68160 0.00000 0.00000 0.00001 0.00001 -2.68159 D102 0.45707 0.00000 0.00000 0.00002 0.00002 0.45709 D103 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D104 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D105 2.63798 0.00000 0.00000 -0.00001 -0.00001 2.63797 D106 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D107 0.01615 0.00000 0.00000 -0.00001 -0.00001 0.01613 D108 -3.12314 0.00000 0.00000 -0.00002 -0.00002 -3.12316 D109 1.08261 0.00000 0.00000 -0.00002 -0.00002 1.08260 D110 -2.06129 0.00000 0.00000 -0.00002 -0.00002 -2.06130 D111 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D112 3.12314 0.00000 0.00000 0.00001 0.00001 3.12316 D113 0.00993 0.00000 0.00000 0.00000 0.00000 0.00992 D114 2.68159 0.00000 0.00000 -0.00001 -0.00001 2.68159 D115 -3.12874 0.00000 0.00000 0.00000 0.00000 -3.12875 D116 -0.45708 0.00000 0.00000 -0.00001 -0.00001 -0.45709 D117 -1.19641 0.00000 0.00000 0.00000 0.00000 -1.19642 D118 1.77605 0.00000 0.00000 0.00000 0.00000 1.77605 D119 1.15181 0.00000 0.00000 -0.00001 -0.00001 1.15180 D120 -3.02478 0.00000 0.00000 -0.00001 -0.00001 -3.02479 D121 -1.01164 0.00000 0.00000 0.00000 0.00000 -1.01165 D122 1.03613 0.00000 0.00000 0.00002 0.00002 1.03615 D123 2.97909 0.00000 0.00000 0.00002 0.00002 2.97911 D124 -1.19549 0.00000 0.00000 0.00002 0.00002 -1.19547 D125 -1.07164 0.00000 0.00000 0.00002 0.00002 -1.07162 D126 0.87132 0.00000 0.00000 0.00002 0.00002 0.87134 D127 2.97993 0.00000 0.00000 0.00002 0.00002 2.97995 D128 -3.13101 0.00000 0.00000 0.00002 0.00002 -3.13099 D129 -1.18805 0.00000 0.00000 0.00002 0.00002 -1.18804 D130 0.92056 0.00000 0.00000 0.00002 0.00002 0.92058 D131 1.19642 0.00000 0.00000 0.00000 0.00000 1.19642 D132 -1.77604 0.00000 0.00000 -0.00001 -0.00001 -1.77605 D133 -1.15180 0.00000 0.00000 -0.00001 -0.00001 -1.15180 D134 3.02480 0.00000 0.00000 -0.00001 -0.00001 3.02479 D135 1.01166 0.00000 0.00000 -0.00001 -0.00001 1.01165 D136 -2.97912 0.00000 0.00000 0.00002 0.00002 -2.97911 D137 -1.03617 0.00000 0.00000 0.00002 0.00002 -1.03615 D138 1.19545 0.00000 0.00000 0.00002 0.00002 1.19547 D139 -0.87135 0.00000 0.00000 0.00002 0.00002 -0.87134 D140 1.07160 0.00000 0.00000 0.00002 0.00002 1.07162 D141 -2.97997 0.00000 0.00000 0.00002 0.00002 -2.97995 D142 1.18802 0.00000 0.00000 0.00002 0.00002 1.18804 D143 3.13097 0.00000 0.00000 0.00002 0.00002 3.13099 D144 -0.92060 0.00000 0.00000 0.00002 0.00002 -0.92058 D145 1.93922 0.00000 0.00000 0.00002 0.00002 1.93924 D146 -1.20529 0.00000 0.00000 0.00002 0.00002 -1.20527 D147 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D148 -1.85304 0.00000 0.00000 -0.00002 -0.00002 -1.85306 D149 1.79217 0.00000 0.00000 -0.00002 -0.00002 1.79216 D150 1.85306 0.00000 0.00000 -0.00001 -0.00001 1.85306 D151 -1.79214 0.00000 0.00000 -0.00001 -0.00001 -1.79216 D152 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D153 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.451615D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1022 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5221 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1262 -DE/DX = 0.0 ! ! R12 R(5,12) 1.124 -DE/DX = 0.0 ! ! R13 R(6,13) 1.1262 -DE/DX = 0.0 ! ! R14 R(6,14) 1.124 -DE/DX = 0.0 ! ! R15 R(12,16) 2.4163 -DE/DX = 0.0 ! ! R16 R(12,17) 2.758 -DE/DX = 0.0 ! ! R17 R(12,20) 2.6931 -DE/DX = 0.0 ! ! R18 R(14,15) 3.4029 -DE/DX = 0.0 ! ! R19 R(14,16) 3.3261 -DE/DX = 0.0 ! ! R20 R(14,17) 2.758 -DE/DX = 0.0 ! ! R21 R(14,18) 2.4162 -DE/DX = 0.0 ! ! R22 R(14,19) 2.8892 -DE/DX = 0.0 ! ! R23 R(14,20) 4.1741 -DE/DX = 0.0 ! ! R24 R(14,21) 2.693 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R26 R(15,19) 1.4101 -DE/DX = 0.0 ! ! R27 R(15,23) 1.0926 -DE/DX = 0.0 ! ! R28 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R29 R(16,20) 1.2205 -DE/DX = 0.0 ! ! R30 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R31 R(18,19) 1.4882 -DE/DX = 0.0 ! ! R32 R(18,21) 1.2205 -DE/DX = 0.0 ! ! R33 R(19,22) 1.0926 -DE/DX = 0.0 ! ! R34 R(1,19) 2.1704 -DE/DX = 0.0 ! ! R35 R(4,15) 2.1704 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6949 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4823 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.8571 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1164 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7678 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.3948 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1163 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3949 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.7678 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.6947 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.4823 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.8573 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.5175 -DE/DX = 0.0 ! ! A14 A(4,5,11) 107.3147 -DE/DX = 0.0 ! ! A15 A(4,5,12) 110.2462 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.1563 -DE/DX = 0.0 ! ! A17 A(6,5,12) 110.0255 -DE/DX = 0.0 ! ! A18 A(11,5,12) 106.2855 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.5173 -DE/DX = 0.0 ! ! A20 A(1,6,13) 107.3149 -DE/DX = 0.0 ! ! A21 A(1,6,14) 110.2459 -DE/DX = 0.0 ! ! A22 A(5,6,13) 109.1565 -DE/DX = 0.0 ! ! A23 A(5,6,14) 110.0257 -DE/DX = 0.0 ! ! A24 A(13,6,14) 106.2853 -DE/DX = 0.0 ! ! A25 A(5,12,16) 106.8203 -DE/DX = 0.0 ! ! A26 A(5,12,17) 112.0366 -DE/DX = 0.0 ! ! A27 A(5,12,20) 125.782 -DE/DX = 0.0 ! ! A28 A(17,12,20) 48.369 -DE/DX = 0.0 ! ! A29 A(6,14,15) 69.6053 -DE/DX = 0.0 ! ! A30 A(6,14,16) 88.597 -DE/DX = 0.0 ! ! A31 A(6,14,17) 112.0363 -DE/DX = 0.0 ! ! A32 A(6,14,18) 106.8214 -DE/DX = 0.0 ! ! A33 A(6,14,19) 75.9185 -DE/DX = 0.0 ! ! A34 A(6,14,20) 90.7555 -DE/DX = 0.0 ! ! A35 A(6,14,21) 125.7843 -DE/DX = 0.0 ! ! A36 A(15,14,17) 43.5027 -DE/DX = 0.0 ! ! A37 A(15,14,18) 43.1945 -DE/DX = 0.0 ! ! A38 A(15,14,20) 36.8365 -DE/DX = 0.0 ! ! A39 A(15,14,21) 69.8692 -DE/DX = 0.0 ! ! A40 A(16,14,18) 43.2651 -DE/DX = 0.0 ! ! A41 A(16,14,19) 43.3272 -DE/DX = 0.0 ! ! A42 A(16,14,21) 68.0049 -DE/DX = 0.0 ! ! A43 A(17,14,19) 49.3451 -DE/DX = 0.0 ! ! A44 A(17,14,20) 29.5017 -DE/DX = 0.0 ! ! A45 A(17,14,21) 48.3695 -DE/DX = 0.0 ! ! A46 A(18,14,20) 54.7019 -DE/DX = 0.0 ! ! A47 A(19,14,20) 56.6873 -DE/DX = 0.0 ! ! A48 A(19,14,21) 53.146 -DE/DX = 0.0 ! ! A49 A(20,14,21) 77.1935 -DE/DX = 0.0 ! ! A50 A(14,15,23) 156.098 -DE/DX = 0.0 ! ! A51 A(16,15,19) 106.9864 -DE/DX = 0.0 ! ! A52 A(16,15,23) 120.4105 -DE/DX = 0.0 ! ! A53 A(19,15,23) 125.9805 -DE/DX = 0.0 ! ! A54 A(12,16,14) 43.5558 -DE/DX = 0.0 ! ! A55 A(12,16,15) 92.3485 -DE/DX = 0.0 ! ! A56 A(15,16,17) 109.0507 -DE/DX = 0.0 ! ! A57 A(15,16,20) 134.8496 -DE/DX = 0.0 ! ! A58 A(17,16,20) 116.0996 -DE/DX = 0.0 ! ! A59 A(12,17,14) 49.1011 -DE/DX = 0.0 ! ! A60 A(12,17,18) 100.8901 -DE/DX = 0.0 ! ! A61 A(16,17,18) 107.9173 -DE/DX = 0.0 ! ! A62 A(17,18,19) 109.0507 -DE/DX = 0.0 ! ! A63 A(17,18,21) 116.0996 -DE/DX = 0.0 ! ! A64 A(19,18,21) 134.8495 -DE/DX = 0.0 ! ! A65 A(14,19,22) 127.6409 -DE/DX = 0.0 ! ! A66 A(15,19,18) 106.9863 -DE/DX = 0.0 ! ! A67 A(15,19,22) 125.9808 -DE/DX = 0.0 ! ! A68 A(18,19,22) 120.4101 -DE/DX = 0.0 ! ! A69 A(12,20,14) 30.2401 -DE/DX = 0.0 ! ! A70 A(2,1,19) 92.7347 -DE/DX = 0.0 ! ! A71 A(6,1,19) 99.7995 -DE/DX = 0.0 ! ! A72 A(7,1,19) 97.5538 -DE/DX = 0.0 ! ! A73 A(3,4,15) 92.7343 -DE/DX = 0.0 ! ! A74 A(5,4,15) 99.8003 -DE/DX = 0.0 ! ! A75 A(10,4,15) 97.5537 -DE/DX = 0.0 ! ! A76 A(4,15,16) 99.5883 -DE/DX = 0.0 ! ! A77 A(4,15,19) 107.4389 -DE/DX = 0.0 ! ! A78 A(4,15,23) 89.6241 -DE/DX = 0.0 ! ! A79 A(1,19,15) 107.439 -DE/DX = 0.0 ! ! A80 A(1,19,18) 99.5892 -DE/DX = 0.0 ! ! A81 A(1,19,22) 89.6233 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.3589 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -155.3315 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -168.9676 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.3419 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -32.8788 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 87.8202 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -156.8353 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 169.4058 -DE/DX = 0.0 ! ! D9 D(7,1,6,13) -69.8952 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 45.4493 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 170.3472 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -170.347 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -34.3593 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 168.9676 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 155.3313 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) -1.3418 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 32.8794 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) -87.8193 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) 156.836 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -169.4055 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 69.8958 -DE/DX = 0.0 ! ! D24 D(10,4,5,12) -45.4489 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) -119.6558 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 124.0757 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) 119.6547 -DE/DX = 0.0 ! ! D29 D(11,5,6,13) -0.0007 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -116.2692 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -124.0769 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 116.2676 -DE/DX = 0.0 ! ! D33 D(12,5,6,14) -0.0008 -DE/DX = 0.0 ! ! D34 D(4,5,12,16) -42.44 -DE/DX = 0.0 ! ! D35 D(4,5,12,17) -74.6051 -DE/DX = 0.0 ! ! D36 D(4,5,12,20) -20.8832 -DE/DX = 0.0 ! ! D37 D(6,5,12,16) 83.5122 -DE/DX = 0.0 ! ! D38 D(6,5,12,17) 51.3471 -DE/DX = 0.0 ! ! D39 D(6,5,12,20) 105.069 -DE/DX = 0.0 ! ! D40 D(11,5,12,16) -158.4313 -DE/DX = 0.0 ! ! D41 D(11,5,12,17) 169.4035 -DE/DX = 0.0 ! ! D42 D(11,5,12,20) -136.8745 -DE/DX = 0.0 ! ! D43 D(1,6,14,15) 64.7793 -DE/DX = 0.0 ! ! D44 D(1,6,14,16) 82.2334 -DE/DX = 0.0 ! ! D45 D(1,6,14,17) 74.6068 -DE/DX = 0.0 ! ! D46 D(1,6,14,18) 42.4415 -DE/DX = 0.0 ! ! D47 D(1,6,14,19) 40.3122 -DE/DX = 0.0 ! ! D48 D(1,6,14,20) 95.5913 -DE/DX = 0.0 ! ! D49 D(1,6,14,21) 20.8845 -DE/DX = 0.0 ! ! D50 D(5,6,14,15) -61.1726 -DE/DX = 0.0 ! ! D51 D(5,6,14,16) -43.7185 -DE/DX = 0.0 ! ! D52 D(5,6,14,17) -51.3451 -DE/DX = 0.0 ! ! D53 D(5,6,14,18) -83.5104 -DE/DX = 0.0 ! ! D54 D(5,6,14,19) -85.6397 -DE/DX = 0.0 ! ! D55 D(5,6,14,20) -30.3606 -DE/DX = 0.0 ! ! D56 D(5,6,14,21) -105.0674 -DE/DX = 0.0 ! ! D57 D(13,6,14,15) -179.2294 -DE/DX = 0.0 ! ! D58 D(13,6,14,16) -161.7752 -DE/DX = 0.0 ! ! D59 D(13,6,14,17) -169.4018 -DE/DX = 0.0 ! ! D60 D(13,6,14,18) 158.4329 -DE/DX = 0.0 ! ! D61 D(13,6,14,19) 156.3036 -DE/DX = 0.0 ! ! D62 D(13,6,14,20) -148.4173 -DE/DX = 0.0 ! ! D63 D(13,6,14,21) 136.8759 -DE/DX = 0.0 ! ! D64 D(5,12,16,14) -68.9913 -DE/DX = 0.0 ! ! D65 D(5,12,16,15) 4.0129 -DE/DX = 0.0 ! ! D66 D(5,12,17,14) -53.7696 -DE/DX = 0.0 ! ! D67 D(5,12,17,18) -18.5938 -DE/DX = 0.0 ! ! D68 D(20,12,17,14) -172.7275 -DE/DX = 0.0 ! ! D69 D(20,12,17,18) -137.5517 -DE/DX = 0.0 ! ! D70 D(5,12,20,14) -81.5373 -DE/DX = 0.0 ! ! D71 D(17,12,20,14) 7.2117 -DE/DX = 0.0 ! ! D72 D(6,14,15,23) 4.1748 -DE/DX = 0.0 ! ! D73 D(17,14,15,23) -162.538 -DE/DX = 0.0 ! ! D74 D(18,14,15,23) 152.0677 -DE/DX = 0.0 ! ! D75 D(20,14,15,23) -117.1432 -DE/DX = 0.0 ! ! D76 D(21,14,15,23) 147.3732 -DE/DX = 0.0 ! ! D77 D(6,14,16,12) 63.3612 -DE/DX = 0.0 ! ! D78 D(18,14,16,12) -179.9988 -DE/DX = 0.0 ! ! D79 D(19,14,16,12) 134.1699 -DE/DX = 0.0 ! ! D80 D(21,14,16,12) -166.7934 -DE/DX = 0.0 ! ! D81 D(6,14,17,12) 53.7687 -DE/DX = 0.0 ! ! D82 D(15,14,17,12) 67.2073 -DE/DX = 0.0 ! ! D83 D(19,14,17,12) 99.8548 -DE/DX = 0.0 ! ! D84 D(20,14,17,12) 7.1209 -DE/DX = 0.0 ! ! D85 D(21,14,17,12) 172.7299 -DE/DX = 0.0 ! ! D86 D(6,14,19,22) -79.013 -DE/DX = 0.0 ! ! D87 D(16,14,19,22) 177.7405 -DE/DX = 0.0 ! ! D88 D(17,14,19,22) 144.494 -DE/DX = 0.0 ! ! D89 D(20,14,19,22) -179.4478 -DE/DX = 0.0 ! ! D90 D(21,14,19,22) 81.2798 -DE/DX = 0.0 ! ! D91 D(6,14,20,12) 53.3674 -DE/DX = 0.0 ! ! D92 D(15,14,20,12) 106.5753 -DE/DX = 0.0 ! ! D93 D(17,14,20,12) -169.0158 -DE/DX = 0.0 ! ! D94 D(18,14,20,12) 163.5657 -DE/DX = 0.0 ! ! D95 D(19,14,20,12) 125.9199 -DE/DX = 0.0 ! ! D96 D(21,14,20,12) -179.9982 -DE/DX = 0.0 ! ! D97 D(19,15,16,12) -89.4333 -DE/DX = 0.0 ! ! D98 D(19,15,16,17) -0.5693 -DE/DX = 0.0 ! ! D99 D(19,15,16,20) 179.2631 -DE/DX = 0.0 ! ! D100 D(23,15,16,12) 117.4916 -DE/DX = 0.0 ! ! D101 D(23,15,16,17) -153.6444 -DE/DX = 0.0 ! ! D102 D(23,15,16,20) 26.188 -DE/DX = 0.0 ! ! D103 D(16,15,19,18) 0.0003 -DE/DX = 0.0 ! ! D104 D(16,15,19,22) -151.1445 -DE/DX = 0.0 ! ! D105 D(23,15,19,18) 151.1453 -DE/DX = 0.0 ! ! D106 D(23,15,19,22) 0.0005 -DE/DX = 0.0 ! ! D107 D(15,16,17,18) 0.9251 -DE/DX = 0.0 ! ! D108 D(20,16,17,18) -178.9426 -DE/DX = 0.0 ! ! D109 D(12,17,18,19) 62.0292 -DE/DX = 0.0 ! ! D110 D(12,17,18,21) -118.103 -DE/DX = 0.0 ! ! D111 D(16,17,18,19) -0.9249 -DE/DX = 0.0 ! ! D112 D(16,17,18,21) 178.943 -DE/DX = 0.0 ! ! D113 D(17,18,19,15) 0.5688 -DE/DX = 0.0 ! ! D114 D(17,18,19,22) 153.6439 -DE/DX = 0.0 ! ! D115 D(21,18,19,15) -179.2638 -DE/DX = 0.0 ! ! D116 D(21,18,19,22) -26.1887 -DE/DX = 0.0 ! ! D117 D(19,1,2,3) -68.5495 -DE/DX = 0.0 ! ! D118 D(19,1,2,8) 101.7601 -DE/DX = 0.0 ! ! D119 D(19,1,6,5) 65.9937 -DE/DX = 0.0 ! ! D120 D(19,1,6,13) -173.3074 -DE/DX = 0.0 ! ! D121 D(19,1,6,14) -57.9628 -DE/DX = 0.0 ! ! D122 D(2,1,19,15) 59.366 -DE/DX = 0.0 ! ! D123 D(2,1,19,18) 170.6892 -DE/DX = 0.0 ! ! D124 D(2,1,19,22) -68.4964 -DE/DX = 0.0 ! ! D125 D(6,1,19,15) -61.4004 -DE/DX = 0.0 ! ! D126 D(6,1,19,18) 49.9227 -DE/DX = 0.0 ! ! D127 D(6,1,19,22) 170.7371 -DE/DX = 0.0 ! ! D128 D(7,1,19,15) -179.3935 -DE/DX = 0.0 ! ! D129 D(7,1,19,18) -68.0704 -DE/DX = 0.0 ! ! D130 D(7,1,19,22) 52.7441 -DE/DX = 0.0 ! ! D131 D(2,3,4,15) 68.5499 -DE/DX = 0.0 ! ! D132 D(9,3,4,15) -101.7596 -DE/DX = 0.0 ! ! D133 D(15,4,5,6) -65.993 -DE/DX = 0.0 ! ! D134 D(15,4,5,11) 173.3083 -DE/DX = 0.0 ! ! D135 D(15,4,5,12) 57.9636 -DE/DX = 0.0 ! ! D136 D(3,4,15,16) -170.6911 -DE/DX = 0.0 ! ! D137 D(3,4,15,19) -59.3683 -DE/DX = 0.0 ! ! D138 D(3,4,15,23) 68.494 -DE/DX = 0.0 ! ! D139 D(5,4,15,16) -49.9248 -DE/DX = 0.0 ! ! D140 D(5,4,15,19) 61.398 -DE/DX = 0.0 ! ! D141 D(5,4,15,23) -170.7397 -DE/DX = 0.0 ! ! D142 D(10,4,15,16) 68.0685 -DE/DX = 0.0 ! ! D143 D(10,4,15,19) 179.3913 -DE/DX = 0.0 ! ! D144 D(10,4,15,23) -52.7463 -DE/DX = 0.0 ! ! D145 D(4,15,16,17) 111.1094 -DE/DX = 0.0 ! ! D146 D(4,15,16,20) -69.0582 -DE/DX = 0.0 ! ! D147 D(4,15,19,1) 0.0013 -DE/DX = 0.0 ! ! D148 D(4,15,19,18) -106.1712 -DE/DX = 0.0 ! ! D149 D(4,15,19,22) 102.684 -DE/DX = 0.0 ! ! D150 D(16,15,19,1) 106.1728 -DE/DX = 0.0 ! ! D151 D(23,15,19,1) -102.6822 -DE/DX = 0.0 ! ! D152 D(17,18,19,1) -111.1103 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 21:01:12 2009.