Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8512. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\exo_products_ex2_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.23619 0.66486 0.3486 H -3.07179 1.25496 0.74064 C -2.23573 -0.66643 0.34857 H -3.07092 -1.25712 0.74058 C -1.10706 -1.48258 -0.19167 C 0.16123 -0.77871 -0.62808 H 0.41231 -1.15262 -1.65003 C 0.16069 0.77885 -0.62805 H 0.41151 1.15298 -1.64998 C -1.10808 1.48182 -0.1916 O -1.21061 -2.68757 -0.27366 O -1.21246 2.68674 -0.27353 C 1.33431 -1.134 0.36359 C 2.6154 -0.67209 -0.33739 C 2.61493 0.67391 -0.33737 C 1.33353 1.13492 0.36362 H 1.32258 -2.16693 0.72467 H 3.32886 -1.36271 -0.73917 H 3.32792 1.36504 -0.73912 H 1.32109 2.16782 0.72474 C 1.17847 0.00038 1.42667 H 0.21834 0.00004 1.95328 H 1.97067 0.00064 2.18586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 estimate D2E/DX2 ! ! R2 R(1,3) 1.3313 estimate D2E/DX2 ! ! R3 R(1,10) 1.4939 estimate D2E/DX2 ! ! R4 R(3,4) 1.0955 estimate D2E/DX2 ! ! R5 R(3,5) 1.4939 estimate D2E/DX2 ! ! R6 R(5,6) 1.5147 estimate D2E/DX2 ! ! R7 R(5,11) 1.2122 estimate D2E/DX2 ! ! R8 R(6,7) 1.1168 estimate D2E/DX2 ! ! R9 R(6,8) 1.5576 estimate D2E/DX2 ! ! R10 R(6,13) 1.5766 estimate D2E/DX2 ! ! R11 R(8,9) 1.1168 estimate D2E/DX2 ! ! R12 R(8,10) 1.5147 estimate D2E/DX2 ! ! R13 R(8,16) 1.5766 estimate D2E/DX2 ! ! R14 R(10,12) 1.2122 estimate D2E/DX2 ! ! R15 R(13,14) 1.5316 estimate D2E/DX2 ! ! R16 R(13,17) 1.0943 estimate D2E/DX2 ! ! R17 R(13,21) 1.5625 estimate D2E/DX2 ! ! R18 R(14,15) 1.346 estimate D2E/DX2 ! ! R19 R(14,18) 1.0712 estimate D2E/DX2 ! ! R20 R(15,16) 1.5316 estimate D2E/DX2 ! ! R21 R(15,19) 1.0712 estimate D2E/DX2 ! ! R22 R(16,20) 1.0943 estimate D2E/DX2 ! ! R23 R(16,21) 1.5625 estimate D2E/DX2 ! ! R24 R(21,22) 1.0951 estimate D2E/DX2 ! ! R25 R(21,23) 1.0972 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.6106 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.2556 estimate D2E/DX2 ! ! A3 A(3,1,10) 123.1325 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.6106 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.1324 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.2557 estimate D2E/DX2 ! ! A7 A(3,5,6) 118.8756 estimate D2E/DX2 ! ! A8 A(3,5,11) 120.1972 estimate D2E/DX2 ! ! A9 A(6,5,11) 120.927 estimate D2E/DX2 ! ! A10 A(5,6,7) 107.2361 estimate D2E/DX2 ! ! A11 A(5,6,8) 117.6702 estimate D2E/DX2 ! ! A12 A(5,6,13) 109.6975 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.5667 estimate D2E/DX2 ! ! A14 A(7,6,13) 109.4409 estimate D2E/DX2 ! ! A15 A(8,6,13) 103.0379 estimate D2E/DX2 ! ! A16 A(6,8,9) 109.5668 estimate D2E/DX2 ! ! A17 A(6,8,10) 117.6702 estimate D2E/DX2 ! ! A18 A(6,8,16) 103.0379 estimate D2E/DX2 ! ! A19 A(9,8,10) 107.2361 estimate D2E/DX2 ! ! A20 A(9,8,16) 109.4409 estimate D2E/DX2 ! ! A21 A(10,8,16) 109.6974 estimate D2E/DX2 ! ! A22 A(1,10,8) 118.8755 estimate D2E/DX2 ! ! A23 A(1,10,12) 120.1972 estimate D2E/DX2 ! ! A24 A(8,10,12) 120.9271 estimate D2E/DX2 ! ! A25 A(6,13,14) 105.4567 estimate D2E/DX2 ! ! A26 A(6,13,17) 114.3484 estimate D2E/DX2 ! ! A27 A(6,13,21) 100.9605 estimate D2E/DX2 ! ! A28 A(14,13,17) 116.4012 estimate D2E/DX2 ! ! A29 A(14,13,21) 100.1283 estimate D2E/DX2 ! ! A30 A(17,13,21) 117.3705 estimate D2E/DX2 ! ! A31 A(13,14,15) 107.5349 estimate D2E/DX2 ! ! A32 A(13,14,18) 122.2976 estimate D2E/DX2 ! ! A33 A(15,14,18) 130.1637 estimate D2E/DX2 ! ! A34 A(14,15,16) 107.535 estimate D2E/DX2 ! ! A35 A(14,15,19) 130.1637 estimate D2E/DX2 ! ! A36 A(16,15,19) 122.2975 estimate D2E/DX2 ! ! A37 A(8,16,15) 105.4568 estimate D2E/DX2 ! ! A38 A(8,16,20) 114.3484 estimate D2E/DX2 ! ! A39 A(8,16,21) 100.9604 estimate D2E/DX2 ! ! A40 A(15,16,20) 116.4012 estimate D2E/DX2 ! ! A41 A(15,16,21) 100.1283 estimate D2E/DX2 ! ! A42 A(20,16,21) 117.3706 estimate D2E/DX2 ! ! A43 A(13,21,16) 93.1168 estimate D2E/DX2 ! ! A44 A(13,21,22) 114.4827 estimate D2E/DX2 ! ! A45 A(13,21,23) 113.5114 estimate D2E/DX2 ! ! A46 A(16,21,22) 114.4826 estimate D2E/DX2 ! ! A47 A(16,21,23) 113.5115 estimate D2E/DX2 ! ! A48 A(22,21,23) 107.4749 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.5561 estimate D2E/DX2 ! ! D3 D(10,1,3,4) -179.5562 estimate D2E/DX2 ! ! D4 D(10,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,10,8) 173.7375 estimate D2E/DX2 ! ! D6 D(2,1,10,12) -6.1016 estimate D2E/DX2 ! ! D7 D(3,1,10,8) -6.6726 estimate D2E/DX2 ! ! D8 D(3,1,10,12) 173.4883 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 6.6728 estimate D2E/DX2 ! ! D10 D(1,3,5,11) -173.4879 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -173.7372 estimate D2E/DX2 ! ! D12 D(4,3,5,11) 6.102 estimate D2E/DX2 ! ! D13 D(3,5,6,7) -130.2677 estimate D2E/DX2 ! ! D14 D(3,5,6,8) -6.3082 estimate D2E/DX2 ! ! D15 D(3,5,6,13) 110.9678 estimate D2E/DX2 ! ! D16 D(11,5,6,7) 49.8943 estimate D2E/DX2 ! ! D17 D(11,5,6,8) 173.8538 estimate D2E/DX2 ! ! D18 D(11,5,6,13) -68.8702 estimate D2E/DX2 ! ! D19 D(5,6,8,9) -122.7819 estimate D2E/DX2 ! ! D20 D(5,6,8,10) 0.0004 estimate D2E/DX2 ! ! D21 D(5,6,8,16) 120.8021 estimate D2E/DX2 ! ! D22 D(7,6,8,9) 0.0003 estimate D2E/DX2 ! ! D23 D(7,6,8,10) 122.7827 estimate D2E/DX2 ! ! D24 D(7,6,8,16) -116.4157 estimate D2E/DX2 ! ! D25 D(13,6,8,9) 116.4162 estimate D2E/DX2 ! ! D26 D(13,6,8,10) -120.8014 estimate D2E/DX2 ! ! D27 D(13,6,8,16) 0.0002 estimate D2E/DX2 ! ! D28 D(5,6,13,14) 166.537 estimate D2E/DX2 ! ! D29 D(5,6,13,17) 37.3755 estimate D2E/DX2 ! ! D30 D(5,6,13,21) -89.6122 estimate D2E/DX2 ! ! D31 D(7,6,13,14) 49.1425 estimate D2E/DX2 ! ! D32 D(7,6,13,17) -80.0191 estimate D2E/DX2 ! ! D33 D(7,6,13,21) 152.9932 estimate D2E/DX2 ! ! D34 D(8,6,13,14) -67.363 estimate D2E/DX2 ! ! D35 D(8,6,13,17) 163.4754 estimate D2E/DX2 ! ! D36 D(8,6,13,21) 36.4877 estimate D2E/DX2 ! ! D37 D(6,8,10,1) 6.3075 estimate D2E/DX2 ! ! D38 D(6,8,10,12) -173.8546 estimate D2E/DX2 ! ! D39 D(9,8,10,1) 130.2672 estimate D2E/DX2 ! ! D40 D(9,8,10,12) -49.8949 estimate D2E/DX2 ! ! D41 D(16,8,10,1) -110.9684 estimate D2E/DX2 ! ! D42 D(16,8,10,12) 68.8695 estimate D2E/DX2 ! ! D43 D(6,8,16,15) 67.3625 estimate D2E/DX2 ! ! D44 D(6,8,16,20) -163.4758 estimate D2E/DX2 ! ! D45 D(6,8,16,21) -36.4881 estimate D2E/DX2 ! ! D46 D(9,8,16,15) -49.1431 estimate D2E/DX2 ! ! D47 D(9,8,16,20) 80.0186 estimate D2E/DX2 ! ! D48 D(9,8,16,21) -152.9937 estimate D2E/DX2 ! ! D49 D(10,8,16,15) -166.5375 estimate D2E/DX2 ! ! D50 D(10,8,16,20) -37.3758 estimate D2E/DX2 ! ! D51 D(10,8,16,21) 89.6118 estimate D2E/DX2 ! ! D52 D(6,13,14,15) 70.559 estimate D2E/DX2 ! ! D53 D(6,13,14,18) -108.7993 estimate D2E/DX2 ! ! D54 D(17,13,14,15) -161.5013 estimate D2E/DX2 ! ! D55 D(17,13,14,18) 19.1404 estimate D2E/DX2 ! ! D56 D(21,13,14,15) -33.9058 estimate D2E/DX2 ! ! D57 D(21,13,14,18) 146.7359 estimate D2E/DX2 ! ! D58 D(6,13,21,16) -57.4063 estimate D2E/DX2 ! ! D59 D(6,13,21,22) 61.3334 estimate D2E/DX2 ! ! D60 D(6,13,21,23) -174.7537 estimate D2E/DX2 ! ! D61 D(14,13,21,16) 50.6743 estimate D2E/DX2 ! ! D62 D(14,13,21,22) 169.414 estimate D2E/DX2 ! ! D63 D(14,13,21,23) -66.6731 estimate D2E/DX2 ! ! D64 D(17,13,21,16) 177.624 estimate D2E/DX2 ! ! D65 D(17,13,21,22) -63.6363 estimate D2E/DX2 ! ! D66 D(17,13,21,23) 60.2766 estimate D2E/DX2 ! ! D67 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D68 D(13,14,15,19) -179.2902 estimate D2E/DX2 ! ! D69 D(18,14,15,16) 179.2902 estimate D2E/DX2 ! ! D70 D(18,14,15,19) 0.0 estimate D2E/DX2 ! ! D71 D(14,15,16,8) -70.559 estimate D2E/DX2 ! ! D72 D(14,15,16,20) 161.5012 estimate D2E/DX2 ! ! D73 D(14,15,16,21) 33.9057 estimate D2E/DX2 ! ! D74 D(19,15,16,8) 108.7994 estimate D2E/DX2 ! ! D75 D(19,15,16,20) -19.1404 estimate D2E/DX2 ! ! D76 D(19,15,16,21) -146.7359 estimate D2E/DX2 ! ! D77 D(8,16,21,13) 57.4064 estimate D2E/DX2 ! ! D78 D(8,16,21,22) -61.3333 estimate D2E/DX2 ! ! D79 D(8,16,21,23) 174.7538 estimate D2E/DX2 ! ! D80 D(15,16,21,13) -50.6742 estimate D2E/DX2 ! ! D81 D(15,16,21,22) -169.4139 estimate D2E/DX2 ! ! D82 D(15,16,21,23) 66.6731 estimate D2E/DX2 ! ! D83 D(20,16,21,13) -177.6239 estimate D2E/DX2 ! ! D84 D(20,16,21,22) 63.6364 estimate D2E/DX2 ! ! D85 D(20,16,21,23) -60.2766 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236192 0.664862 0.348604 2 1 0 -3.071791 1.254962 0.740639 3 6 0 -2.235732 -0.666427 0.348574 4 1 0 -3.070922 -1.257122 0.740583 5 6 0 -1.107058 -1.482577 -0.191665 6 6 0 0.161230 -0.778712 -0.628080 7 1 0 0.412312 -1.152624 -1.650026 8 6 0 0.160690 0.778848 -0.628050 9 1 0 0.411507 1.152975 -1.649983 10 6 0 -1.108083 1.481818 -0.191598 11 8 0 -1.210606 -2.687566 -0.273658 12 8 0 -1.212463 2.686739 -0.273530 13 6 0 1.334309 -1.134004 0.363585 14 6 0 2.615399 -0.672087 -0.337389 15 6 0 2.614934 0.673905 -0.337367 16 6 0 1.333526 1.134916 0.363623 17 1 0 1.322580 -2.166931 0.724666 18 1 0 3.328857 -1.362713 -0.739168 19 1 0 3.327915 1.365037 -0.739123 20 1 0 1.321085 2.167822 0.724739 21 6 0 1.178473 0.000384 1.426666 22 1 0 0.218339 0.000044 1.953276 23 1 0 1.970668 0.000644 2.185860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095507 0.000000 3 C 1.331289 2.131770 0.000000 4 H 2.131770 2.512084 1.095506 0.000000 5 C 2.485624 3.496210 1.493942 2.185561 0.000000 6 C 2.964026 4.057295 2.590731 3.542446 1.514740 7 H 3.783167 4.863201 3.353047 4.225973 2.131706 8 C 2.590731 3.542447 2.964026 4.057295 2.629004 9 H 3.353046 4.225972 3.783164 4.863197 3.373257 10 C 1.493943 2.185561 2.485626 3.496211 2.964395 11 O 3.560591 4.476196 2.350119 2.556488 1.212206 12 O 2.350119 2.556487 3.560592 4.476196 4.171452 13 C 3.998077 5.026236 3.600562 4.423047 2.527860 14 C 5.078972 6.100803 4.899393 5.817090 3.812455 15 C 4.899394 5.817093 5.078973 6.100803 4.304053 16 C 3.600564 4.423050 3.998083 5.026242 3.621611 17 H 4.563478 5.569569 3.880018 4.486743 2.685357 18 H 6.021966 7.071799 5.712499 6.569474 4.471182 19 H 5.712502 6.569479 6.021968 7.071801 5.298830 20 H 3.880024 4.486750 4.563487 5.569580 4.478961 21 C 3.641934 4.484344 3.641938 4.484349 3.168883 22 H 3.006938 3.724280 3.006945 3.724289 2.924998 23 H 4.638358 5.393364 4.638362 5.393369 4.162327 6 7 8 9 10 6 C 0.000000 7 H 1.116793 0.000000 8 C 1.557560 2.199621 0.000000 9 H 2.199622 2.305599 1.116793 0.000000 10 C 2.629005 3.373262 1.514742 2.131708 0.000000 11 O 2.377241 2.623795 3.744606 4.390362 4.171452 12 O 3.744608 4.390369 2.377242 2.623801 1.212206 13 C 1.576625 2.214736 2.453513 3.183754 3.621606 14 C 2.473624 2.609123 2.866233 3.148157 4.304054 15 C 2.866230 3.148146 2.473626 2.609130 3.812457 16 C 2.453513 3.183749 1.576624 2.214736 2.527858 17 H 2.259603 2.737986 3.443464 4.182199 4.478954 18 H 3.222927 3.062684 3.825691 3.958434 5.298833 19 H 3.825687 3.958422 3.222929 3.062690 4.471185 20 H 3.443464 4.182193 2.259602 2.737983 2.685355 21 C 2.421519 3.373791 2.421517 3.373792 3.168874 22 H 2.696872 3.788147 2.696869 3.788145 2.924984 23 H 3.435072 4.297967 3.435071 4.297969 4.162318 11 12 13 14 15 11 O 0.000000 12 O 5.374305 0.000000 13 C 3.048971 4.635735 0.000000 14 C 4.324874 5.092967 1.531641 0.000000 15 C 5.092966 4.324875 2.323762 1.345992 0.000000 16 C 4.635742 3.048964 2.268920 2.323763 1.531641 17 H 2.772137 5.566053 1.094283 2.243636 3.296732 18 H 4.751701 6.102333 2.290544 1.071174 2.195209 19 H 6.102329 4.751706 3.381662 2.195209 1.071174 20 H 5.566062 2.772126 3.321545 3.296733 2.243636 21 C 3.977924 3.977907 1.562454 2.372523 2.372523 22 H 3.771520 3.771497 2.249127 3.383017 3.383017 23 H 4.836962 4.836944 2.238988 2.689801 2.689802 16 17 18 19 20 16 C 0.000000 17 H 3.321546 0.000000 18 H 3.381663 2.610503 0.000000 19 H 2.290544 4.317273 2.727750 0.000000 20 H 1.094283 4.334753 4.317273 2.610502 0.000000 21 C 1.562455 2.282723 3.342607 3.342607 2.282724 22 H 2.249127 2.724814 4.333784 4.333784 2.724814 23 H 2.238989 2.693230 3.501315 3.501316 2.693231 21 22 23 21 C 0.000000 22 H 1.095069 0.000000 23 H 1.097246 1.767697 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271584 0.665648 0.319511 2 1 0 -3.109845 1.256047 0.705363 3 6 0 -2.271587 -0.665642 0.319512 4 1 0 -3.109849 -1.256037 0.705366 5 6 0 -1.139245 -1.482196 -0.212376 6 6 0 0.132470 -0.778783 -0.639444 7 1 0 0.390949 -1.152806 -1.659503 8 6 0 0.132472 0.778778 -0.639450 9 1 0 0.390946 1.152794 -1.659514 10 6 0 -1.139239 1.482199 -0.212377 11 8 0 -1.242605 -2.687151 -0.295105 12 8 0 -1.242593 2.687154 -0.295101 13 6 0 1.298084 -1.134459 0.360849 14 6 0 2.584467 -0.673004 -0.330672 15 6 0 2.584470 0.672988 -0.330681 16 6 0 1.298090 1.134461 0.360834 17 1 0 1.283334 -2.167374 0.721855 18 1 0 3.300627 -1.363887 -0.727166 19 1 0 3.300633 1.363863 -0.727184 20 1 0 1.283346 2.167379 0.721828 21 6 0 1.134810 0.000007 1.422729 22 1 0 0.170820 0.000013 1.942247 23 1 0 1.921387 0.000010 2.187742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1667738 0.9480244 0.6020509 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.292671662901 1.257891510950 0.603787894293 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.292671662901 1.257891510950 0.603787894293 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.292671662901 1.257891510950 0.603787894293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.292671662901 1.257891510950 0.603787894293 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.876755280559 2.373585023590 1.332943228013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.876755280559 2.373585023590 1.332943228013 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -4.292677042763 -1.257880253585 0.603789607734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -4.292677042763 -1.257880253585 0.603789607734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -4.292677042763 -1.257880253585 0.603789607734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -4.292677042763 -1.257880253585 0.603789607734 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.876763550627 -2.373566044421 1.332947625350 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.876763550627 -2.373566044421 1.332947625350 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.152861054791 -2.800945385719 -0.401331591326 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -2.152861054791 -2.800945385719 -0.401331591326 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -2.152861054791 -2.800945385719 -0.401331591326 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.152861054791 -2.800945385719 -0.401331591326 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 0.250332755480 -1.471685791112 -1.208373675573 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 0.250332755480 -1.471685791112 -1.208373675573 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 0.250332755480 -1.471685791112 -1.208373675573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 0.250332755480 -1.471685791112 -1.208373675573 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.738786439031 -2.178486848294 -3.136006974682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.738786439031 -2.178486848294 -3.136006974682 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 0.250335687914 1.471676221840 -1.208385340834 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 0.250335687914 1.471676221840 -1.208385340834 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 0.250335687914 1.471676221840 -1.208385340834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 0.250335687914 1.471676221840 -1.208385340834 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.738780108046 2.178464100237 -3.136026981632 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.738780108046 2.178464100237 -3.136026981632 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.152850425950 2.800949650269 -0.401335041138 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.152850425950 2.800949650269 -0.401335041138 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.152850425950 2.800949650269 -0.401335041138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.152850425950 2.800949650269 -0.401335041138 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.348182921121 -5.077980020392 -0.557667103963 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.348182921121 -5.077980020392 -0.557667103963 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.348182921121 -5.077980020392 -0.557667103963 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.348182921121 -5.077980020392 -0.557667103963 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.348161332246 5.077985193338 -0.557660996738 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.348161332246 5.077985193338 -0.557660996738 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.348161332246 5.077985193338 -0.557660996738 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.348161332246 5.077985193338 -0.557660996738 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.453022569597 -2.143817491502 0.681906071565 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.453022569597 -2.143817491502 0.681906071565 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.453022569597 -2.143817491502 0.681906071565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.453022569597 -2.143817491502 0.681906071565 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 4.883934387374 -1.271793352689 -0.624878697133 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 4.883934387374 -1.271793352689 -0.624878697133 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 4.883934387374 -1.271793352689 -0.624878697133 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 4.883934387374 -1.271793352689 -0.624878697133 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 4.883940094499 1.271763056426 -0.624896171874 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 4.883940094499 1.271763056426 -0.624896171874 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 4.883940094499 1.271763056426 -0.624896171874 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 4.883940094499 1.271763056426 -0.624896171874 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 2.453033772224 2.143820181735 0.681878355271 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 175 - 178 2.453033772224 2.143820181735 0.681878355271 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 179 - 182 2.453033772224 2.143820181735 0.681878355271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 2.453033772224 2.143820181735 0.681878355271 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 2.425149621533 -4.095742960665 1.364108685458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 2.425149621533 -4.095742960665 1.364108685458 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 6.237280913933 -2.577373645616 -1.374144575404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 6.237280913933 -2.577373645616 -1.374144575404 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 6.237293146930 2.577327121307 -1.374179199276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 6.237293146930 2.577327121307 -1.374179199276 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 2.425172747636 4.095753551179 1.364056504802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 2.425172747636 4.095753551179 1.364056504802 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 2.144479667485 0.000014079449 2.688568261442 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 66 SP 3 bf 198 - 201 2.144479667485 0.000014079449 2.688568261442 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 67 SP 1 bf 202 - 205 2.144479667485 0.000014079449 2.688568261442 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 2.144479667485 0.000014079449 2.688568261442 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 0.322802632905 0.000025487904 3.670314810991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 0.322802632905 0.000025487904 3.670314810991 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 3.630894759106 0.000018274839 4.134233647430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 3.630894759106 0.000018274839 4.134233647430 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 782.5060404843 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.63D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.572981196 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14901 -19.14901 -10.28598 -10.28597 -10.22543 Alpha occ. eigenvalues -- -10.22454 -10.21139 -10.21121 -10.21004 -10.21002 Alpha occ. eigenvalues -- -10.19650 -10.19361 -10.19281 -1.05391 -1.05226 Alpha occ. eigenvalues -- -0.89509 -0.83051 -0.76406 -0.74314 -0.71111 Alpha occ. eigenvalues -- -0.67933 -0.62140 -0.60258 -0.56052 -0.53579 Alpha occ. eigenvalues -- -0.53162 -0.49917 -0.49445 -0.47876 -0.47503 Alpha occ. eigenvalues -- -0.43174 -0.42979 -0.41677 -0.41280 -0.40229 Alpha occ. eigenvalues -- -0.40055 -0.36948 -0.35999 -0.35748 -0.35078 Alpha occ. eigenvalues -- -0.33597 -0.32697 -0.29908 -0.26567 -0.25060 Alpha occ. eigenvalues -- -0.24812 Alpha virt. eigenvalues -- -0.09219 -0.01416 0.00463 0.07915 0.09219 Alpha virt. eigenvalues -- 0.10468 0.10761 0.14271 0.15289 0.15657 Alpha virt. eigenvalues -- 0.15893 0.16129 0.16603 0.17276 0.17491 Alpha virt. eigenvalues -- 0.18259 0.18559 0.19586 0.23142 0.23830 Alpha virt. eigenvalues -- 0.26336 0.29243 0.30421 0.30740 0.34127 Alpha virt. eigenvalues -- 0.34654 0.37982 0.43740 0.47833 0.48249 Alpha virt. eigenvalues -- 0.49692 0.50289 0.52332 0.55042 0.56954 Alpha virt. eigenvalues -- 0.57572 0.57900 0.58025 0.60255 0.61401 Alpha virt. eigenvalues -- 0.61702 0.61875 0.64323 0.65729 0.65983 Alpha virt. eigenvalues -- 0.67183 0.67384 0.67830 0.70097 0.74817 Alpha virt. eigenvalues -- 0.75942 0.76828 0.78416 0.80531 0.81512 Alpha virt. eigenvalues -- 0.82356 0.82422 0.83827 0.84534 0.86164 Alpha virt. eigenvalues -- 0.86491 0.86732 0.87160 0.91072 0.92269 Alpha virt. eigenvalues -- 0.92530 0.93591 0.94474 0.98206 1.00267 Alpha virt. eigenvalues -- 1.01338 1.02299 1.03304 1.04344 1.06156 Alpha virt. eigenvalues -- 1.08666 1.10260 1.11417 1.12949 1.20952 Alpha virt. eigenvalues -- 1.24547 1.25121 1.27247 1.31225 1.36027 Alpha virt. eigenvalues -- 1.40300 1.42472 1.43665 1.45188 1.48693 Alpha virt. eigenvalues -- 1.50570 1.53859 1.59395 1.60957 1.63025 Alpha virt. eigenvalues -- 1.66368 1.67367 1.69969 1.74017 1.76076 Alpha virt. eigenvalues -- 1.76324 1.78437 1.79969 1.80972 1.82883 Alpha virt. eigenvalues -- 1.83270 1.85303 1.86762 1.88133 1.91433 Alpha virt. eigenvalues -- 1.92724 1.92987 1.96718 1.97763 1.99885 Alpha virt. eigenvalues -- 2.02940 2.04458 2.05751 2.06669 2.08364 Alpha virt. eigenvalues -- 2.09844 2.11349 2.15336 2.16730 2.17715 Alpha virt. eigenvalues -- 2.23429 2.27458 2.27885 2.30966 2.33080 Alpha virt. eigenvalues -- 2.35435 2.40364 2.44348 2.45355 2.45467 Alpha virt. eigenvalues -- 2.50096 2.51367 2.54063 2.56307 2.59655 Alpha virt. eigenvalues -- 2.61811 2.63061 2.64327 2.69069 2.70538 Alpha virt. eigenvalues -- 2.72411 2.74267 2.74798 2.84765 2.90465 Alpha virt. eigenvalues -- 2.95132 2.95529 2.97331 3.00701 3.16763 Alpha virt. eigenvalues -- 3.18640 4.02217 4.03113 4.06271 4.21401 Alpha virt. eigenvalues -- 4.25965 4.28845 4.36177 4.36761 4.50227 Alpha virt. eigenvalues -- 4.55139 4.67866 4.75269 4.95093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14901 -19.14901 -10.28598 -10.28597 -10.22543 1 1 C 1S 0.00001 0.00002 0.00140 0.00142 0.70181 2 2S 0.00012 0.00013 -0.00038 -0.00024 0.03477 3 2PX -0.00001 0.00003 -0.00015 -0.00022 0.00014 4 2PY 0.00003 -0.00010 -0.00012 0.00006 0.00012 5 2PZ 0.00000 -0.00002 0.00005 0.00012 -0.00003 6 3S -0.00269 0.00013 0.01048 0.00217 -0.00718 7 3PX -0.00132 -0.00063 0.00457 0.00180 -0.00086 8 3PY 0.00165 0.00068 -0.00350 -0.00060 -0.00071 9 3PZ 0.00049 0.00026 -0.00175 -0.00075 0.00035 10 4XX -0.00004 -0.00001 -0.00025 -0.00023 -0.00685 11 4YY -0.00010 -0.00003 -0.00031 -0.00022 -0.00667 12 4ZZ 0.00000 0.00004 -0.00024 -0.00024 -0.00689 13 4XY -0.00002 0.00000 -0.00019 -0.00013 -0.00003 14 4XZ 0.00001 0.00003 0.00006 0.00002 -0.00003 15 4YZ 0.00002 0.00000 0.00010 0.00009 0.00002 16 2 H 1S -0.00007 -0.00005 0.00014 0.00006 -0.00027 17 2S -0.00059 -0.00048 0.00134 0.00077 0.00123 18 3 C 1S 0.00000 0.00002 -0.00137 0.00145 0.70180 19 2S -0.00010 0.00015 0.00037 -0.00025 0.03477 20 2PX 0.00002 0.00003 0.00015 -0.00022 0.00014 21 2PY 0.00004 0.00010 -0.00012 -0.00006 -0.00012 22 2PZ 0.00000 -0.00002 -0.00005 0.00012 -0.00003 23 3S 0.00268 -0.00018 -0.01043 0.00241 -0.00718 24 3PX 0.00123 -0.00078 -0.00453 0.00190 -0.00086 25 3PY 0.00156 -0.00087 -0.00349 0.00068 0.00071 26 3PZ -0.00046 0.00031 0.00174 -0.00078 0.00035 27 4XX 0.00004 -0.00002 0.00025 -0.00023 -0.00685 28 4YY 0.00010 -0.00004 0.00031 -0.00022 -0.00667 29 4ZZ 0.00001 0.00004 0.00024 -0.00025 -0.00689 30 4XY -0.00002 0.00000 -0.00019 0.00014 0.00003 31 4XZ -0.00001 0.00003 -0.00006 0.00002 -0.00003 32 4YZ 0.00002 0.00000 0.00010 -0.00009 -0.00002 33 4 H 1S 0.00006 -0.00006 -0.00014 0.00006 -0.00027 34 2S 0.00053 -0.00054 -0.00133 0.00080 0.00123 35 5 C 1S 0.00005 -0.00002 -0.69434 0.70992 -0.00167 36 2S -0.00008 0.00024 -0.03488 0.03522 -0.00036 37 2PX -0.00001 0.00000 0.00000 -0.00004 0.00017 38 2PY 0.00000 0.00004 0.00044 -0.00054 -0.00010 39 2PZ -0.00002 0.00002 0.00000 0.00004 -0.00005 40 3S 0.00123 -0.00189 0.01138 -0.00835 0.00275 41 3PX -0.00063 0.00079 0.00133 -0.00127 -0.00097 42 3PY -0.00475 0.00381 0.00839 -0.00457 0.00134 43 3PZ -0.00024 0.00006 0.00040 -0.00020 0.00036 44 4XX 0.00003 -0.00002 0.00639 -0.00664 -0.00028 45 4YY 0.00075 -0.00072 0.00553 -0.00589 -0.00015 46 4ZZ 0.00011 -0.00005 0.00639 -0.00671 -0.00015 47 4XY 0.00007 -0.00006 -0.00008 0.00006 0.00007 48 4XZ 0.00003 -0.00001 0.00001 -0.00006 0.00008 49 4YZ 0.00004 -0.00004 -0.00008 0.00009 -0.00003 50 6 C 1S -0.00004 0.00005 -0.00096 0.00101 -0.00023 51 2S -0.00028 0.00026 0.00044 -0.00020 -0.00012 52 2PX -0.00006 -0.00002 -0.00001 0.00017 0.00006 53 2PY 0.00005 0.00007 -0.00008 -0.00009 -0.00001 54 2PZ -0.00003 0.00002 0.00004 -0.00006 -0.00003 55 3S 0.00300 -0.00169 -0.00794 0.00341 0.00014 56 3PX -0.00074 0.00070 0.00371 -0.00213 0.00020 57 3PY 0.00091 -0.00024 -0.00197 0.00006 -0.00009 58 3PZ 0.00090 -0.00060 -0.00115 0.00070 0.00012 59 4XX 0.00000 0.00001 0.00021 -0.00019 -0.00002 60 4YY 0.00000 0.00006 0.00016 -0.00023 0.00000 61 4ZZ -0.00003 0.00009 0.00017 -0.00021 -0.00006 62 4XY 0.00000 0.00000 0.00017 -0.00012 0.00002 63 4XZ 0.00000 0.00002 0.00001 -0.00002 -0.00001 64 4YZ 0.00001 0.00001 -0.00008 0.00006 -0.00001 65 7 H 1S -0.00002 0.00000 0.00015 -0.00002 0.00001 66 2S 0.00017 -0.00009 -0.00043 0.00024 0.00002 67 8 C 1S 0.00005 0.00005 0.00099 0.00099 -0.00023 68 2S 0.00031 0.00023 -0.00044 -0.00019 -0.00012 69 2PX 0.00006 -0.00002 0.00002 0.00017 0.00006 70 2PY 0.00004 -0.00007 -0.00008 0.00009 0.00001 71 2PZ 0.00003 0.00002 -0.00004 -0.00006 -0.00003 72 3S -0.00317 -0.00134 0.00801 0.00323 0.00014 73 3PX 0.00082 0.00061 -0.00375 -0.00205 0.00020 74 3PY 0.00094 0.00013 -0.00197 -0.00002 0.00009 75 3PZ -0.00096 -0.00049 0.00117 0.00068 0.00012 76 4XX 0.00000 0.00001 -0.00022 -0.00018 -0.00002 77 4YY 0.00001 0.00006 -0.00017 -0.00022 0.00000 78 4ZZ 0.00004 0.00009 -0.00017 -0.00021 -0.00006 79 4XY 0.00000 0.00000 0.00018 0.00011 -0.00002 80 4XZ 0.00001 0.00002 -0.00001 -0.00002 -0.00001 81 4YZ 0.00000 -0.00001 -0.00008 -0.00006 0.00001 82 9 H 1S 0.00002 0.00000 -0.00015 -0.00002 0.00001 83 2S -0.00018 -0.00007 0.00043 0.00023 0.00002 84 10 C 1S -0.00006 -0.00001 0.71003 0.69423 -0.00167 85 2S 0.00010 0.00023 0.03566 0.03443 -0.00036 86 2PX 0.00001 0.00000 0.00000 -0.00004 0.00017 87 2PY -0.00001 -0.00004 0.00045 0.00053 0.00010 88 2PZ 0.00002 0.00001 0.00000 0.00004 -0.00005 89 3S -0.00144 -0.00174 -0.01156 -0.00810 0.00275 90 3PX 0.00071 0.00072 -0.00136 -0.00124 -0.00097 91 3PY -0.00516 -0.00324 0.00849 0.00438 -0.00134 92 3PZ 0.00024 0.00003 -0.00041 -0.00019 0.00036 93 4XX -0.00003 -0.00002 -0.00654 -0.00649 -0.00028 94 4YY -0.00083 -0.00063 -0.00566 -0.00577 -0.00015 95 4ZZ -0.00012 -0.00004 -0.00654 -0.00657 -0.00015 96 4XY 0.00008 0.00006 -0.00008 -0.00006 -0.00007 97 4XZ -0.00003 0.00000 -0.00001 -0.00006 0.00008 98 4YZ 0.00004 0.00004 -0.00008 -0.00009 0.00003 99 11 O 1S -0.66040 0.74110 -0.00003 -0.00006 -0.00002 100 2S -0.01673 0.01897 -0.00085 0.00049 -0.00014 101 2PX -0.00007 0.00008 0.00000 -0.00002 -0.00001 102 2PY -0.00077 0.00086 0.00004 -0.00003 0.00001 103 2PZ -0.00005 0.00006 0.00000 0.00000 -0.00001 104 3S -0.01181 0.01186 0.00610 -0.00353 0.00060 105 3PX -0.00014 0.00008 0.00009 0.00004 0.00010 106 3PY -0.00173 0.00159 0.00222 -0.00170 0.00013 107 3PZ -0.00013 0.00014 0.00017 -0.00012 0.00003 108 4XX 0.00568 -0.00622 -0.00057 0.00033 -0.00004 109 4YY 0.00520 -0.00576 -0.00002 -0.00013 -0.00002 110 4ZZ 0.00567 -0.00623 -0.00063 0.00041 -0.00009 111 4XY -0.00005 0.00004 0.00002 -0.00001 -0.00001 112 4XZ -0.00001 0.00000 -0.00003 0.00004 -0.00003 113 4YZ -0.00004 0.00004 0.00006 -0.00005 0.00003 114 12 O 1S 0.74106 0.66044 0.00002 -0.00006 -0.00002 115 2S 0.01879 0.01692 0.00086 0.00047 -0.00014 116 2PX 0.00008 0.00007 -0.00001 -0.00002 -0.00001 117 2PY -0.00087 -0.00077 0.00005 0.00003 -0.00001 118 2PZ 0.00006 0.00005 0.00000 0.00000 -0.00001 119 3S 0.01309 0.01043 -0.00618 -0.00339 0.00060 120 3PX 0.00015 0.00006 -0.00009 0.00004 0.00010 121 3PY -0.00190 -0.00138 0.00225 0.00165 -0.00013 122 3PZ 0.00014 0.00012 -0.00018 -0.00011 0.00003 123 4XX -0.00635 -0.00553 0.00058 0.00032 -0.00004 124 4YY -0.00583 -0.00513 0.00002 -0.00013 -0.00002 125 4ZZ -0.00635 -0.00554 0.00064 0.00039 -0.00009 126 4XY -0.00005 -0.00003 0.00002 0.00001 0.00001 127 4XZ 0.00001 0.00000 0.00003 0.00004 -0.00003 128 4YZ -0.00005 -0.00004 0.00006 0.00004 -0.00003 129 13 C 1S 0.00001 -0.00002 0.00012 -0.00004 0.00006 130 2S 0.00007 -0.00013 0.00025 -0.00008 0.00007 131 2PX 0.00004 -0.00001 -0.00018 0.00011 0.00000 132 2PY -0.00003 -0.00002 0.00005 0.00004 0.00002 133 2PZ 0.00005 -0.00003 -0.00003 -0.00002 0.00000 134 3S -0.00061 0.00082 -0.00038 -0.00007 -0.00053 135 3PX 0.00031 -0.00023 0.00106 -0.00080 0.00011 136 3PY -0.00007 0.00029 0.00034 -0.00063 -0.00026 137 3PZ -0.00015 0.00009 0.00014 0.00017 -0.00002 138 4XX -0.00005 0.00001 0.00016 -0.00004 0.00001 139 4YY -0.00002 -0.00001 0.00012 -0.00007 0.00002 140 4ZZ 0.00001 -0.00005 0.00012 -0.00002 0.00003 141 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 142 4XZ -0.00002 0.00001 -0.00006 0.00006 0.00000 143 4YZ 0.00000 0.00001 -0.00001 -0.00001 -0.00003 144 14 C 1S 0.00000 0.00001 0.00006 -0.00007 0.00003 145 2S -0.00002 0.00006 0.00019 -0.00022 0.00004 146 2PX 0.00001 -0.00001 -0.00004 0.00002 -0.00002 147 2PY 0.00000 0.00002 -0.00002 -0.00006 -0.00001 148 2PZ 0.00001 -0.00001 0.00001 0.00001 0.00001 149 3S 0.00014 -0.00015 -0.00159 0.00098 -0.00011 150 3PX -0.00005 0.00018 0.00085 -0.00064 0.00001 151 3PY 0.00010 -0.00012 -0.00023 0.00014 0.00004 152 3PZ -0.00005 -0.00002 -0.00040 0.00022 -0.00004 153 4XX -0.00001 0.00000 0.00001 -0.00001 0.00003 154 4YY -0.00001 0.00002 0.00007 -0.00006 0.00002 155 4ZZ -0.00001 0.00003 0.00005 -0.00010 0.00001 156 4XY 0.00000 0.00000 -0.00001 0.00001 -0.00001 157 4XZ 0.00000 0.00000 0.00004 -0.00003 0.00000 158 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 159 15 C 1S 0.00001 0.00001 -0.00006 -0.00007 0.00003 160 2S 0.00003 0.00005 -0.00020 -0.00022 0.00004 161 2PX -0.00001 0.00000 0.00004 0.00002 -0.00002 162 2PY 0.00000 -0.00002 -0.00002 0.00006 0.00001 163 2PZ -0.00001 -0.00001 0.00000 0.00001 0.00001 164 3S -0.00016 -0.00014 0.00161 0.00094 -0.00011 165 3PX 0.00007 0.00017 -0.00086 -0.00062 0.00001 166 3PY 0.00012 0.00011 -0.00023 -0.00013 -0.00004 167 3PZ 0.00005 -0.00003 0.00041 0.00021 -0.00004 168 4XX 0.00000 0.00000 -0.00001 0.00000 0.00003 169 4YY 0.00001 0.00002 -0.00007 -0.00006 0.00002 170 4ZZ 0.00001 0.00003 -0.00005 -0.00009 0.00001 171 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00001 172 4XZ 0.00000 0.00000 -0.00004 -0.00003 0.00000 173 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 174 16 C 1S -0.00001 -0.00002 -0.00012 -0.00004 0.00006 175 2S -0.00008 -0.00013 -0.00025 -0.00007 0.00007 176 2PX -0.00004 -0.00001 0.00018 0.00011 0.00000 177 2PY -0.00002 0.00002 0.00005 -0.00004 -0.00002 178 2PZ -0.00006 -0.00002 0.00003 -0.00002 0.00000 179 3S 0.00070 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-0.00576 0.00036 -0.00026 0.00002 214 23 H 1S -0.00073 -0.00150 0.00000 -0.00001 0.00004 215 2S -0.00262 -0.00595 0.00012 -0.00024 0.00030 186 187 188 189 190 186 4XY 0.00064 187 4XZ 0.00000 0.00113 188 4YZ 0.00000 0.00000 0.00114 189 17 H 1S 0.00000 0.00000 0.00000 0.21484 190 2S 0.00000 0.00000 0.00000 0.10520 0.14536 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00035 192 2S 0.00000 0.00000 0.00000 -0.00040 -0.00169 193 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 194 2S 0.00004 -0.00004 0.00002 0.00000 -0.00011 195 20 H 1S 0.00000 0.00000 0.00158 0.00000 0.00000 196 2S 0.00000 0.00000 0.00032 0.00000 -0.00013 197 21 C 1S 0.00000 0.00000 -0.00007 0.00000 0.00007 198 2S 0.00004 0.00004 0.00145 -0.00007 -0.00131 199 2PX 0.00031 0.00047 0.00006 0.00000 -0.00001 200 2PY 0.00004 0.00003 0.00114 -0.00033 -0.00558 201 2PZ 0.00006 0.00003 0.00081 -0.00002 -0.00024 202 3S 0.00003 0.00003 0.00110 -0.00194 -0.00597 203 3PX 0.00028 0.00035 0.00002 -0.00001 0.00002 204 3PY 0.00000 0.00001 0.00012 -0.00332 -0.01022 205 3PZ 0.00002 0.00000 0.00005 -0.00048 -0.00128 206 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00003 207 4YY 0.00000 0.00000 -0.00004 0.00005 0.00045 208 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00013 209 4XY 0.00001 -0.00003 0.00000 0.00000 0.00000 210 4XZ 0.00001 -0.00005 0.00000 0.00000 0.00000 211 4YZ 0.00000 0.00000 0.00005 -0.00001 -0.00012 212 22 H 1S 0.00001 0.00003 0.00000 0.00000 -0.00013 213 2S 0.00001 0.00013 -0.00006 -0.00012 -0.00075 214 23 H 1S 0.00000 0.00002 0.00001 0.00000 -0.00015 215 2S 0.00002 0.00012 -0.00003 -0.00016 -0.00097 191 192 193 194 195 191 18 H 1S 0.21572 192 2S 0.10810 0.14579 193 19 H 1S 0.00000 -0.00039 0.21572 194 2S -0.00039 -0.00307 0.10810 0.14579 195 20 H 1S 0.00000 0.00000 0.00000 -0.00040 0.21484 196 2S 0.00000 -0.00011 -0.00035 -0.00169 0.10520 197 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00010 0.00000 0.00010 -0.00007 199 2PX 0.00000 0.00008 0.00000 0.00008 0.00000 200 2PY 0.00000 0.00013 0.00000 0.00013 -0.00033 201 2PZ 0.00000 0.00019 0.00000 0.00019 -0.00002 202 3S 0.00011 0.00150 0.00011 0.00150 -0.00194 203 3PX -0.00004 0.00004 -0.00004 0.00004 -0.00001 204 3PY 0.00009 0.00112 0.00009 0.00112 -0.00332 205 3PZ 0.00015 0.00140 0.00015 0.00140 -0.00048 206 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 207 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 208 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 209 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 210 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 211 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 212 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2S 0.00000 -0.00011 0.00000 -0.00011 -0.00012 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00001 0.00004 0.00001 0.00004 -0.00016 196 197 198 199 200 196 2S 0.14536 197 21 C 1S 0.00007 2.05291 198 2S -0.00131 -0.01230 0.30959 199 2PX -0.00001 0.00000 0.00000 0.40964 200 2PY -0.00558 0.00000 0.00000 0.00000 0.36702 201 2PZ -0.00024 0.00000 0.00000 0.00000 0.00000 202 3S -0.00597 -0.03628 0.25055 0.00000 0.00000 203 3PX 0.00002 0.00000 0.00000 0.10852 0.00000 204 3PY -0.01022 0.00000 0.00000 0.00000 0.10743 205 3PZ -0.00128 0.00000 0.00000 0.00000 0.00000 206 4XX -0.00003 -0.00142 0.00019 0.00000 0.00000 207 4YY 0.00045 -0.00107 -0.00650 0.00000 0.00000 208 4ZZ -0.00013 -0.00142 -0.00001 0.00000 0.00000 209 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YZ -0.00012 0.00000 0.00000 0.00000 0.00000 212 22 H 1S -0.00013 -0.00173 0.02713 0.07698 0.00000 213 2S -0.00075 -0.00042 0.00666 0.04918 0.00000 214 23 H 1S -0.00015 -0.00175 0.02928 0.05149 0.00000 215 2S -0.00097 -0.00077 0.01226 0.03042 0.00000 201 202 203 204 205 201 2PZ 0.39614 202 3S 0.00000 0.34767 203 3PX 0.00000 0.00000 0.09110 204 3PY 0.00000 0.00000 0.00000 0.10319 205 3PZ 0.09712 0.00000 0.00000 0.00000 0.08746 206 4XX 0.00000 0.00037 0.00000 0.00000 0.00000 207 4YY 0.00000 -0.00469 0.00000 0.00000 0.00000 208 4ZZ 0.00000 -0.00006 0.00000 0.00000 0.00000 209 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 22 H 1S 0.02070 0.03755 0.05023 0.00000 0.00930 213 2S 0.01319 0.00677 0.04827 0.00000 0.00736 214 23 H 1S 0.04501 0.03484 0.03334 0.00000 0.03036 215 2S 0.02855 0.00568 0.03074 0.00000 0.02867 206 207 208 209 210 206 4XX 0.00133 207 4YY -0.00022 0.00132 208 4ZZ 0.00000 -0.00002 0.00056 209 4XY 0.00000 0.00000 0.00000 0.00036 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00193 211 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 22 H 1S 0.00446 -0.00102 -0.00067 0.00000 0.00306 213 2S 0.00444 -0.00221 -0.00126 0.00000 0.00075 214 23 H 1S 0.00123 -0.00089 0.00112 0.00000 0.00428 215 2S 0.00142 -0.00192 0.00142 0.00000 0.00092 211 212 213 214 215 211 4YZ 0.00112 212 22 H 1S 0.00000 0.21477 213 2S 0.00000 0.11109 0.16054 214 23 H 1S 0.00000 -0.00052 -0.00787 0.21238 215 2S 0.00000 -0.00626 -0.01742 0.10441 0.13730 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.71724 3 2PX 0.70150 4 2PY 0.79002 5 2PZ 0.56724 6 3S 0.56769 7 3PX 0.26959 8 3PY 0.17359 9 3PZ 0.37488 10 4XX 0.00018 11 4YY 0.00467 12 4ZZ -0.01952 13 4XY 0.01334 14 4XZ 0.00330 15 4YZ 0.00721 16 2 H 1S 0.52401 17 2S 0.31015 18 3 C 1S 1.99199 19 2S 0.71724 20 2PX 0.70150 21 2PY 0.79002 22 2PZ 0.56724 23 3S 0.56769 24 3PX 0.26959 25 3PY 0.17359 26 3PZ 0.37488 27 4XX 0.00018 28 4YY 0.00467 29 4ZZ -0.01952 30 4XY 0.01334 31 4XZ 0.00330 32 4YZ 0.00721 33 4 H 1S 0.52401 34 2S 0.31015 35 5 C 1S 1.99235 36 2S 0.73111 37 2PX 0.71191 38 2PY 0.74203 39 2PZ 0.51345 40 3S 0.39513 41 3PX 0.12563 42 3PY 0.02870 43 3PZ 0.25598 44 4XX -0.00636 45 4YY 0.01214 46 4ZZ -0.02329 47 4XY 0.03793 48 4XZ 0.00505 49 4YZ 0.01968 50 6 C 1S 1.99281 51 2S 0.68031 52 2PX 0.69220 53 2PY 0.69029 54 2PZ 0.70568 55 3S 0.59456 56 3PX 0.25457 57 3PY 0.24792 58 3PZ 0.32514 59 4XX -0.00322 60 4YY -0.00161 61 4ZZ 0.00523 62 4XY 0.00779 63 4XZ 0.00674 64 4YZ 0.00708 65 7 H 1S 0.52102 66 2S 0.30979 67 8 C 1S 1.99281 68 2S 0.68031 69 2PX 0.69220 70 2PY 0.69029 71 2PZ 0.70568 72 3S 0.59456 73 3PX 0.25457 74 3PY 0.24792 75 3PZ 0.32514 76 4XX -0.00322 77 4YY -0.00161 78 4ZZ 0.00523 79 4XY 0.00779 80 4XZ 0.00674 81 4YZ 0.00708 82 9 H 1S 0.52102 83 2S 0.30979 84 10 C 1S 1.99235 85 2S 0.73111 86 2PX 0.71191 87 2PY 0.74203 88 2PZ 0.51345 89 3S 0.39513 90 3PX 0.12563 91 3PY 0.02870 92 3PZ 0.25598 93 4XX -0.00636 94 4YY 0.01214 95 4ZZ -0.02329 96 4XY 0.03793 97 4XZ 0.00505 98 4YZ 0.01968 99 11 O 1S 1.99244 100 2S 0.90656 101 2PX 1.09024 102 2PY 0.93315 103 2PZ 0.84255 104 3S 1.05772 105 3PX 0.66664 106 3PY 0.43259 107 3PZ 0.54807 108 4XX -0.01501 109 4YY -0.00061 110 4ZZ -0.01017 111 4XY 0.00771 112 4XZ 0.00022 113 4YZ 0.01024 114 12 O 1S 1.99244 115 2S 0.90656 116 2PX 1.09024 117 2PY 0.93315 118 2PZ 0.84255 119 3S 1.05772 120 3PX 0.66664 121 3PY 0.43259 122 3PZ 0.54807 123 4XX -0.01501 124 4YY -0.00061 125 4ZZ -0.01017 126 4XY 0.00771 127 4XZ 0.00022 128 4YZ 0.01024 129 13 C 1S 1.99285 130 2S 0.68384 131 2PX 0.67241 132 2PY 0.72946 133 2PZ 0.66374 134 3S 0.61539 135 3PX 0.23959 136 3PY 0.28179 137 3PZ 0.24872 138 4XX -0.00448 139 4YY 0.01168 140 4ZZ -0.00777 141 4XY 0.00537 142 4XZ 0.01014 143 4YZ 0.00964 144 14 C 1S 1.99213 145 2S 0.70791 146 2PX 0.67495 147 2PY 0.76580 148 2PZ 0.61134 149 3S 0.53537 150 3PX 0.24121 151 3PY 0.19115 152 3PZ 0.37584 153 4XX -0.00165 154 4YY 0.00538 155 4ZZ -0.01841 156 4XY 0.01217 157 4XZ 0.00467 158 4YZ 0.00766 159 15 C 1S 1.99213 160 2S 0.70791 161 2PX 0.67495 162 2PY 0.76580 163 2PZ 0.61134 164 3S 0.53537 165 3PX 0.24121 166 3PY 0.19115 167 3PZ 0.37584 168 4XX -0.00165 169 4YY 0.00538 170 4ZZ -0.01841 171 4XY 0.01217 172 4XZ 0.00467 173 4YZ 0.00766 174 16 C 1S 1.99285 175 2S 0.68384 176 2PX 0.67241 177 2PY 0.72946 178 2PZ 0.66374 179 3S 0.61539 180 3PX 0.23959 181 3PY 0.28179 182 3PZ 0.24872 183 4XX -0.00448 184 4YY 0.01168 185 4ZZ -0.00777 186 4XY 0.00537 187 4XZ 0.01014 188 4YZ 0.00964 189 17 H 1S 0.52939 190 2S 0.32000 191 18 H 1S 0.53281 192 2S 0.32818 193 19 H 1S 0.53281 194 2S 0.32818 195 20 H 1S 0.52939 196 2S 0.32000 197 21 C 1S 1.99229 198 2S 0.68454 199 2PX 0.72330 200 2PY 0.65192 201 2PZ 0.70510 202 3S 0.61688 203 3PX 0.35036 204 3PY 0.28309 205 3PZ 0.24518 206 4XX 0.00674 207 4YY -0.01031 208 4ZZ 0.00285 209 4XY 0.00298 210 4XZ 0.01434 211 4YZ 0.01009 212 22 H 1S 0.53139 213 2S 0.33295 214 23 H 1S 0.52646 215 2S 0.31888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218375 0.338531 0.434986 -0.033871 -0.025128 0.005673 2 H 0.338531 0.556958 -0.033871 -0.007218 0.003715 -0.000715 3 C 0.434986 -0.033871 5.218375 0.338531 0.382969 -0.107806 4 H -0.033871 -0.007218 0.338531 0.556958 -0.032202 0.006747 5 C -0.025128 0.003715 0.382969 -0.032202 4.454346 0.312737 6 C 0.005673 -0.000715 -0.107806 0.006747 0.312737 5.423323 7 H -0.000364 0.000017 0.004538 -0.000160 -0.027291 0.348057 8 C -0.107806 0.006747 0.005673 -0.000715 -0.013575 0.217641 9 H 0.004538 -0.000160 -0.000364 0.000017 0.001692 -0.027956 10 C 0.382969 -0.032202 -0.025128 0.003715 -0.010122 -0.013575 11 O 0.005836 -0.000068 -0.064210 0.002545 0.518109 -0.077169 12 O -0.064211 0.002545 0.005836 -0.000068 -0.000007 0.004018 13 C -0.000752 0.000014 0.000925 -0.000126 -0.022153 0.336400 14 C -0.000055 0.000001 -0.000149 0.000002 0.003512 -0.036046 15 C -0.000149 0.000002 -0.000055 0.000001 0.000821 -0.027077 16 C 0.000925 -0.000126 -0.000752 0.000014 0.000089 -0.053168 17 H -0.000132 0.000001 0.000671 -0.000013 -0.001547 -0.044434 18 H 0.000000 0.000000 0.000002 0.000000 -0.000168 0.001060 19 H 0.000002 0.000000 0.000000 0.000000 0.000011 -0.000082 20 H 0.000671 -0.000013 -0.000132 0.000001 0.000074 0.005487 21 C -0.000148 -0.000011 -0.000148 -0.000011 -0.005453 -0.071392 22 H 0.002995 0.000014 0.002995 0.000014 0.001085 -0.002064 23 H 0.000036 -0.000001 0.000036 -0.000001 -0.000059 0.005846 7 8 9 10 11 12 1 C -0.000364 -0.107806 0.004538 0.382969 0.005836 -0.064211 2 H 0.000017 0.006747 -0.000160 -0.032202 -0.000068 0.002545 3 C 0.004538 0.005673 -0.000364 -0.025128 -0.064210 0.005836 4 H -0.000160 -0.000715 0.000017 0.003715 0.002545 -0.000068 5 C -0.027291 -0.013575 0.001692 -0.010122 0.518109 -0.000007 6 C 0.348057 0.217641 -0.027956 -0.013575 -0.077169 0.004018 7 H 0.562970 -0.027956 -0.006928 0.001692 -0.000661 -0.000050 8 C -0.027956 5.423324 0.348057 0.312737 0.004018 -0.077168 9 H -0.006928 0.348057 0.562971 -0.027291 -0.000050 -0.000661 10 C 0.001692 0.312737 -0.027291 4.454346 -0.000007 0.518109 11 O -0.000661 0.004018 -0.000050 -0.000007 8.070557 0.000000 12 O -0.000050 -0.077168 -0.000661 0.518109 0.000000 8.070557 13 C -0.028122 -0.053168 0.002104 0.000089 -0.003325 -0.000044 14 C -0.005622 -0.027077 -0.000075 0.000821 0.000103 -0.000019 15 C -0.000075 -0.036046 -0.005622 0.003512 -0.000019 0.000103 16 C 0.002104 0.336400 -0.028122 -0.022153 -0.000044 -0.003325 17 H 0.001153 0.005487 -0.000145 0.000074 0.006826 0.000001 18 H 0.001675 -0.000082 -0.000061 0.000011 0.000007 0.000000 19 H -0.000061 0.001060 0.001675 -0.000168 0.000000 0.000007 20 H -0.000145 -0.044434 0.001153 -0.001547 0.000001 0.006826 21 C 0.006146 -0.071392 0.006146 -0.005453 -0.000042 -0.000042 22 H 0.000031 -0.002064 0.000031 0.001085 -0.000054 -0.000054 23 H -0.000139 0.005846 -0.000139 -0.000059 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.000752 -0.000055 -0.000149 0.000925 -0.000132 0.000000 2 H 0.000014 0.000001 0.000002 -0.000126 0.000001 0.000000 3 C 0.000925 -0.000149 -0.000055 -0.000752 0.000671 0.000002 4 H -0.000126 0.000002 0.000001 0.000014 -0.000013 0.000000 5 C -0.022153 0.003512 0.000821 0.000089 -0.001547 -0.000168 6 C 0.336400 -0.036046 -0.027077 -0.053168 -0.044434 0.001060 7 H -0.028122 -0.005622 -0.000075 0.002104 0.001153 0.001675 8 C -0.053168 -0.027077 -0.036046 0.336400 0.005487 -0.000082 9 H 0.002104 -0.000075 -0.005622 -0.028122 -0.000145 -0.000061 10 C 0.000089 0.000821 0.003512 -0.022153 0.000074 0.000011 11 O -0.003325 0.000103 -0.000019 -0.000044 0.006826 0.000007 12 O -0.000044 -0.000019 0.000103 -0.003325 0.000001 0.000000 13 C 5.027374 0.379234 -0.060152 -0.047525 0.367167 -0.046893 14 C 0.379234 4.952806 0.661551 -0.060152 -0.031885 0.368549 15 C -0.060152 0.661551 4.952807 0.379235 0.005897 -0.045258 16 C -0.047525 -0.060152 0.379235 5.027375 0.005105 0.006109 17 H 0.367167 -0.031885 0.005897 0.005105 0.570611 -0.002451 18 H -0.046893 0.368549 -0.045258 0.006109 -0.002451 0.577707 19 H 0.006109 -0.045258 0.368549 -0.046893 -0.000114 -0.003865 20 H 0.005105 0.005897 -0.031885 0.367167 -0.000139 -0.000114 21 C 0.354885 -0.066744 -0.066744 0.354884 -0.030474 0.004830 22 H -0.036810 0.006008 0.006008 -0.036810 -0.001002 -0.000109 23 H -0.027947 0.000112 0.000112 -0.027947 -0.001275 0.000047 19 20 21 22 23 1 C 0.000002 0.000671 -0.000148 0.002995 0.000036 2 H 0.000000 -0.000013 -0.000011 0.000014 -0.000001 3 C 0.000000 -0.000132 -0.000148 0.002995 0.000036 4 H 0.000000 0.000001 -0.000011 0.000014 -0.000001 5 C 0.000011 0.000074 -0.005453 0.001085 -0.000059 6 C -0.000082 0.005487 -0.071392 -0.002064 0.005846 7 H -0.000061 -0.000145 0.006146 0.000031 -0.000139 8 C 0.001060 -0.044434 -0.071392 -0.002064 0.005846 9 H 0.001675 0.001153 0.006146 0.000031 -0.000139 10 C -0.000168 -0.001547 -0.005453 0.001085 -0.000059 11 O 0.000000 0.000001 -0.000042 -0.000054 -0.000006 12 O 0.000007 0.006826 -0.000042 -0.000054 -0.000006 13 C 0.006109 0.005105 0.354885 -0.036810 -0.027947 14 C -0.045258 0.005897 -0.066744 0.006008 0.000112 15 C 0.368549 -0.031885 -0.066744 0.006008 0.000112 16 C -0.046893 0.367167 0.354884 -0.036810 -0.027947 17 H -0.000114 -0.000139 -0.030474 -0.001002 -0.001275 18 H -0.003865 -0.000114 0.004830 -0.000109 0.000047 19 H 0.577708 -0.002451 0.004830 -0.000109 0.000047 20 H -0.002451 0.570611 -0.030474 -0.001002 -0.001275 21 C 0.004830 -0.030474 5.171727 0.358728 0.365699 22 H -0.000109 -0.001002 0.358728 0.597496 -0.032070 23 H 0.000047 -0.001275 0.365699 -0.032070 0.558490 Mulliken charges: 1 1 C -0.162923 2 H 0.165843 3 C -0.162923 4 H 0.165843 5 C 0.458546 6 C -0.205505 7 H 0.169190 8 C -0.205505 9 H 0.169190 10 C 0.458546 11 O -0.462346 12 O -0.462345 13 C -0.152392 14 C -0.105515 15 C -0.105516 16 C -0.152392 17 H 0.150616 18 H 0.139003 19 H 0.139003 20 H 0.150616 21 C -0.279349 22 H 0.135659 23 H 0.154656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002920 3 C 0.002920 5 C 0.458546 6 C -0.036315 8 C -0.036315 10 C 0.458546 11 O -0.462346 12 O -0.462345 13 C -0.001776 14 C 0.033488 15 C 0.033487 16 C -0.001776 21 C 0.010966 Electronic spatial extent (au): = 1933.9316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9897 Y= 0.0000 Z= 0.5479 Tot= 1.1312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6657 YY= -90.1491 ZZ= -71.9677 XY= -0.0001 XZ= -2.9294 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2618 YY= -13.2216 ZZ= 4.9598 XY= -0.0001 XZ= -2.9294 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2547 YYY= -0.0001 ZZZ= -3.8728 XYY= 26.8712 XXY= 0.0001 XXZ= 1.7328 XZZ= -3.2088 YZZ= 0.0000 YYZ= 6.8979 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1245.6649 YYYY= -1094.2325 ZZZZ= -257.7194 XXXY= -0.0003 XXXZ= -38.8268 YYYX= -0.0004 YYYZ= -0.0001 ZZZX= 7.5312 ZZZY= 0.0000 XXYY= -377.0589 XXZZ= -261.1111 YYZZ= -192.3599 XXYZ= -0.0001 YYXZ= -12.6552 ZZXY= 0.0001 N-N= 7.825060404843D+02 E-N=-2.903724867185D+03 KE= 5.702809276231D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.149015 29.025012 2 O -19.149012 29.026673 3 O -10.285982 15.886952 4 O -10.285974 15.884826 5 O -10.225433 15.871938 6 O -10.224540 15.887019 7 O -10.211388 15.884401 8 O -10.211210 15.892808 9 O -10.210037 15.893775 10 O -10.210024 15.888576 11 O -10.196498 15.885621 12 O -10.193615 15.875451 13 O -10.192808 15.888735 14 O -1.053910 2.623792 15 O -1.052255 2.664794 16 O -0.895092 1.331603 17 O -0.830509 1.598293 18 O -0.764056 1.559079 19 O -0.743141 1.550046 20 O -0.711115 1.470004 21 O -0.679334 1.727679 22 O -0.621404 1.442122 23 O -0.602577 1.464505 24 O -0.560521 1.435116 25 O -0.535788 1.333592 26 O -0.531618 1.064906 27 O -0.499167 1.318342 28 O -0.494455 1.141871 29 O -0.478761 1.673830 30 O -0.475034 1.591417 31 O -0.431736 1.563122 32 O -0.429788 2.047067 33 O -0.416772 1.422602 34 O -0.412801 1.548287 35 O -0.402285 1.447277 36 O -0.400547 1.494641 37 O -0.369476 1.495157 38 O -0.359988 1.364227 39 O -0.357484 1.293716 40 O -0.350778 1.340879 41 O -0.335971 1.554106 42 O -0.326971 1.461870 43 O -0.299084 1.530100 44 O -0.265670 2.199835 45 O -0.250604 2.190399 46 O -0.248120 1.404399 47 V -0.092188 1.735008 48 V -0.014155 1.795356 49 V 0.004627 1.386936 50 V 0.079146 1.752545 51 V 0.092188 1.034461 52 V 0.104678 1.012260 53 V 0.107611 1.041247 54 V 0.142707 1.089722 55 V 0.152895 1.222622 56 V 0.156567 1.223680 57 V 0.158932 1.348292 58 V 0.161287 1.302075 59 V 0.166026 1.325533 60 V 0.172756 1.400970 61 V 0.174906 1.540692 62 V 0.182587 1.282141 63 V 0.185587 1.747072 64 V 0.195864 1.490248 65 V 0.231421 1.653128 66 V 0.238302 1.501743 67 V 0.263355 1.521388 68 V 0.292430 1.844957 69 V 0.304209 1.897262 70 V 0.307399 2.152668 71 V 0.341274 1.914227 72 V 0.346543 2.125009 73 V 0.379822 2.092261 74 V 0.437400 2.603488 75 V 0.478332 2.181482 76 V 0.482485 1.818166 77 V 0.496917 1.803394 78 V 0.502888 1.877287 79 V 0.523323 2.047744 80 V 0.550419 1.797094 81 V 0.569543 2.463623 82 V 0.575722 2.057927 83 V 0.578997 2.058751 84 V 0.580253 2.477068 85 V 0.602545 2.317738 86 V 0.614010 2.397017 87 V 0.617015 2.431520 88 V 0.618745 2.399712 89 V 0.643225 2.464495 90 V 0.657287 2.787138 91 V 0.659831 2.889789 92 V 0.671833 2.512888 93 V 0.673843 2.389318 94 V 0.678298 2.502780 95 V 0.700974 2.326834 96 V 0.748172 2.537339 97 V 0.759421 2.446548 98 V 0.768276 2.770441 99 V 0.784158 2.386504 100 V 0.805310 2.513774 101 V 0.815122 2.430536 102 V 0.823563 2.608218 103 V 0.824220 2.642635 104 V 0.838270 2.416434 105 V 0.845338 2.734194 106 V 0.861637 2.632049 107 V 0.864913 2.532662 108 V 0.867322 2.606076 109 V 0.871604 2.714123 110 V 0.910716 2.302582 111 V 0.922693 2.535643 112 V 0.925300 2.436364 113 V 0.935912 2.766302 114 V 0.944745 2.529458 115 V 0.982058 2.554027 116 V 1.002669 2.151177 117 V 1.013381 2.640226 118 V 1.022991 2.657180 119 V 1.033044 2.527634 120 V 1.043442 3.083434 121 V 1.061561 2.668488 122 V 1.086658 3.046254 123 V 1.102604 2.792363 124 V 1.114168 2.589315 125 V 1.129488 2.379981 126 V 1.209523 2.309272 127 V 1.245472 2.374874 128 V 1.251207 2.521064 129 V 1.272469 2.528051 130 V 1.312252 2.622463 131 V 1.360274 2.539304 132 V 1.403002 2.481375 133 V 1.424718 2.621884 134 V 1.436649 2.661003 135 V 1.451880 2.692368 136 V 1.486928 2.735846 137 V 1.505699 2.696969 138 V 1.538586 2.769925 139 V 1.593950 2.803472 140 V 1.609571 2.790754 141 V 1.630251 3.034787 142 V 1.663679 2.963284 143 V 1.673674 2.974720 144 V 1.699688 3.030972 145 V 1.740170 3.076514 146 V 1.760758 3.125799 147 V 1.763238 2.928332 148 V 1.784367 3.190426 149 V 1.799694 3.098182 150 V 1.809724 3.110783 151 V 1.828827 3.263056 152 V 1.832701 3.316474 153 V 1.853030 3.189102 154 V 1.867616 3.056791 155 V 1.881330 3.281336 156 V 1.914329 3.176594 157 V 1.927244 3.186535 158 V 1.929873 3.446922 159 V 1.967184 3.360657 160 V 1.977628 3.382388 161 V 1.998847 3.437693 162 V 2.029395 3.383854 163 V 2.044576 3.412743 164 V 2.057515 3.477142 165 V 2.066695 3.570491 166 V 2.083642 3.626123 167 V 2.098438 3.716919 168 V 2.113489 3.649939 169 V 2.153358 3.497325 170 V 2.167301 3.593644 171 V 2.177155 3.669770 172 V 2.234288 3.789803 173 V 2.274580 3.711561 174 V 2.278848 3.728305 175 V 2.309662 3.732958 176 V 2.330795 3.765579 177 V 2.354348 3.796073 178 V 2.403637 3.703044 179 V 2.443484 3.901791 180 V 2.453553 3.892152 181 V 2.454675 3.944334 182 V 2.500956 3.902979 183 V 2.513673 3.975454 184 V 2.540629 3.944080 185 V 2.563074 3.981534 186 V 2.596551 4.518217 187 V 2.618112 4.009091 188 V 2.630609 4.106698 189 V 2.643266 4.227677 190 V 2.690689 4.196191 191 V 2.705381 4.420200 192 V 2.724106 4.499378 193 V 2.742671 4.255815 194 V 2.747981 4.420283 195 V 2.847648 4.429245 196 V 2.904646 4.470982 197 V 2.951319 4.696270 198 V 2.955290 4.500540 199 V 2.973314 5.147181 200 V 3.007010 4.984689 201 V 3.167631 4.865412 202 V 3.186403 5.060217 203 V 4.022173 10.390376 204 V 4.031133 10.142441 205 V 4.062712 10.369680 206 V 4.214006 10.199848 207 V 4.259646 10.361593 208 V 4.288453 10.635647 209 V 4.361772 10.473980 210 V 4.367615 10.633146 211 V 4.502272 10.527642 212 V 4.551392 10.756396 213 V 4.678658 10.996944 214 V 4.752686 11.217668 215 V 4.950933 11.801442 Total kinetic energy from orbitals= 5.702809276231D+02 Calling FoFJK, ICntrl= 2127 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 -0.000768424 0.019799823 0.002140762 2 1 0.002811677 -0.003603790 -0.002406301 3 6 -0.000754247 -0.019800042 0.002139917 4 1 0.002808918 0.003605657 -0.002406106 5 6 -0.005274530 0.016493839 -0.001337167 6 6 0.004569177 -0.004562029 -0.012322407 7 1 -0.004627874 0.001141959 0.013459613 8 6 0.004565921 0.004566542 -0.012322434 9 1 -0.004627106 -0.001145901 0.013459750 10 6 -0.005263046 -0.016498505 -0.001337783 11 8 -0.001633795 -0.015049705 0.000564426 12 8 -0.001644051 0.015048858 0.000564947 13 6 0.007463426 0.007062182 0.005059853 14 6 -0.008879573 0.009672562 0.011087945 15 6 -0.008872760 -0.009678580 0.011087576 16 6 0.007468580 -0.007058057 0.005059782 17 1 -0.001089103 0.001692239 -0.002693394 18 1 0.007569275 -0.003338722 -0.007239242 19 1 0.007566958 0.003344095 -0.007239135 20 1 -0.001087913 -0.001692692 -0.002693395 21 6 0.001461394 0.000000759 -0.006262466 22 1 -0.002553727 -0.000000875 -0.001897449 23 1 0.000790822 0.000000384 -0.004467290 ------------------------------------------------------------------- Cartesian Forces: Max 0.019800042 RMS 0.007512638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015061838 RMS 0.003359389 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00443 0.00678 0.00680 0.00706 0.01044 Eigenvalues --- 0.01462 0.01588 0.01710 0.01729 0.01841 Eigenvalues --- 0.02258 0.02951 0.02996 0.03637 0.04222 Eigenvalues --- 0.04248 0.04598 0.04632 0.04954 0.05324 Eigenvalues --- 0.05456 0.05616 0.06519 0.06724 0.07418 Eigenvalues --- 0.09285 0.09419 0.11098 0.11671 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16513 0.19949 Eigenvalues --- 0.21829 0.22239 0.22524 0.23160 0.25000 Eigenvalues --- 0.25000 0.25052 0.25636 0.26545 0.28946 Eigenvalues --- 0.30028 0.30381 0.31891 0.31891 0.32456 Eigenvalues --- 0.32488 0.33989 0.34184 0.34184 0.34233 Eigenvalues --- 0.34322 0.34322 0.37082 0.37082 0.49584 Eigenvalues --- 0.56327 0.98922 0.98922 RFO step: Lambda=-6.05941330D-03 EMin= 4.42998491D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01896750 RMS(Int)= 0.00050887 Iteration 2 RMS(Cart)= 0.00041181 RMS(Int)= 0.00029872 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00029872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07021 -0.00495 0.00000 -0.01422 -0.01422 2.05599 R2 2.51577 0.01288 0.00000 0.02182 0.02179 2.53756 R3 2.82314 -0.00346 0.00000 -0.01001 -0.01002 2.81312 R4 2.07021 -0.00495 0.00000 -0.01422 -0.01422 2.05599 R5 2.82314 -0.00346 0.00000 -0.01001 -0.01002 2.81312 R6 2.86244 0.00464 0.00000 0.01448 0.01449 2.87693 R7 2.29074 0.01506 0.00000 0.01513 0.01513 2.30587 R8 2.11043 -0.01374 0.00000 -0.04228 -0.04228 2.06815 R9 2.94336 0.00258 0.00000 0.01146 0.01125 2.95461 R10 2.97939 0.00299 0.00000 0.01210 0.01204 2.99143 R11 2.11043 -0.01374 0.00000 -0.04228 -0.04228 2.06815 R12 2.86245 0.00464 0.00000 0.01448 0.01449 2.87693 R13 2.97939 0.00299 0.00000 0.01210 0.01204 2.99143 R14 2.29074 0.01506 0.00000 0.01513 0.01513 2.30587 R15 2.89438 -0.00329 0.00000 -0.01253 -0.01250 2.88188 R16 2.06790 -0.00247 0.00000 -0.00708 -0.00708 2.06081 R17 2.95261 -0.00762 0.00000 -0.02599 -0.02590 2.92671 R18 2.54356 -0.00778 0.00000 -0.01643 -0.01632 2.52724 R19 2.02422 0.00991 0.00000 0.02629 0.02629 2.05052 R20 2.89438 -0.00329 0.00000 -0.01253 -0.01250 2.88188 R21 2.02423 0.00991 0.00000 0.02629 0.02629 2.05052 R22 2.06789 -0.00247 0.00000 -0.00708 -0.00708 2.06081 R23 2.95261 -0.00762 0.00000 -0.02599 -0.02590 2.92671 R24 2.06938 0.00133 0.00000 0.00381 0.00381 2.07319 R25 2.07349 -0.00252 0.00000 -0.00728 -0.00728 2.06621 A1 2.13996 -0.00080 0.00000 -0.00643 -0.00653 2.13343 A2 1.99414 0.00150 0.00000 0.00741 0.00731 2.00145 A3 2.14907 -0.00070 0.00000 -0.00111 -0.00108 2.14799 A4 2.13996 -0.00080 0.00000 -0.00643 -0.00653 2.13343 A5 2.14907 -0.00070 0.00000 -0.00111 -0.00107 2.14799 A6 1.99414 0.00150 0.00000 0.00741 0.00731 2.00145 A7 2.07477 0.00093 0.00000 0.00448 0.00434 2.07911 A8 2.09784 -0.00151 0.00000 -0.00639 -0.00673 2.09111 A9 2.11057 0.00058 0.00000 0.00179 0.00144 2.11202 A10 1.87162 -0.00203 0.00000 -0.02352 -0.02349 1.84814 A11 2.05373 -0.00022 0.00000 -0.00380 -0.00371 2.05002 A12 1.91458 0.00279 0.00000 0.01501 0.01495 1.92953 A13 1.91230 0.00195 0.00000 0.02628 0.02626 1.93856 A14 1.91010 -0.00055 0.00000 -0.00533 -0.00527 1.90483 A15 1.79835 -0.00188 0.00000 -0.00766 -0.00763 1.79072 A16 1.91230 0.00195 0.00000 0.02628 0.02626 1.93856 A17 2.05373 -0.00022 0.00000 -0.00380 -0.00371 2.05002 A18 1.79835 -0.00188 0.00000 -0.00766 -0.00763 1.79072 A19 1.87162 -0.00203 0.00000 -0.02352 -0.02349 1.84814 A20 1.91010 -0.00055 0.00000 -0.00533 -0.00527 1.90483 A21 1.91458 0.00279 0.00000 0.01501 0.01495 1.92953 A22 2.07477 0.00093 0.00000 0.00448 0.00435 2.07911 A23 2.09784 -0.00151 0.00000 -0.00639 -0.00673 2.09111 A24 2.11058 0.00058 0.00000 0.00179 0.00144 2.11202 A25 1.84057 0.00229 0.00000 0.01664 0.01683 1.85739 A26 1.99576 -0.00238 0.00000 -0.02081 -0.02088 1.97487 A27 1.76209 0.00034 0.00000 -0.00463 -0.00466 1.75743 A28 2.03158 0.00016 0.00000 -0.00107 -0.00117 2.03042 A29 1.74757 -0.00151 0.00000 -0.00036 -0.00032 1.74725 A30 2.04850 0.00136 0.00000 0.01283 0.01284 2.06135 A31 1.87684 0.00051 0.00000 -0.00065 -0.00073 1.87611 A32 2.13450 0.00375 0.00000 0.02418 0.02302 2.15751 A33 2.27179 -0.00427 0.00000 -0.02430 -0.02525 2.24654 A34 1.87684 0.00051 0.00000 -0.00065 -0.00073 1.87611 A35 2.27179 -0.00427 0.00000 -0.02429 -0.02525 2.24654 A36 2.13449 0.00375 0.00000 0.02418 0.02302 2.15751 A37 1.84057 0.00229 0.00000 0.01664 0.01683 1.85739 A38 1.99576 -0.00238 0.00000 -0.02081 -0.02088 1.97487 A39 1.76209 0.00034 0.00000 -0.00463 -0.00466 1.75743 A40 2.03158 0.00016 0.00000 -0.00107 -0.00117 2.03042 A41 1.74757 -0.00151 0.00000 -0.00035 -0.00032 1.74725 A42 2.04850 0.00136 0.00000 0.01283 0.01284 2.06135 A43 1.62519 0.00201 0.00000 0.00501 0.00486 1.63005 A44 1.99810 -0.00078 0.00000 -0.00528 -0.00530 1.99280 A45 1.98115 -0.00157 0.00000 -0.01364 -0.01358 1.96757 A46 1.99810 -0.00078 0.00000 -0.00528 -0.00530 1.99280 A47 1.98115 -0.00157 0.00000 -0.01364 -0.01358 1.96757 A48 1.87579 0.00231 0.00000 0.02721 0.02723 1.90302 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13385 -0.00033 0.00000 -0.02085 -0.02080 3.11305 D3 -3.13385 0.00033 0.00000 0.02085 0.02080 -3.11305 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.03229 0.00048 0.00000 0.01461 0.01470 3.04699 D6 -0.10649 0.00104 0.00000 0.05811 0.05807 -0.04842 D7 -0.11646 0.00017 0.00000 -0.00470 -0.00471 -0.12117 D8 3.02794 0.00073 0.00000 0.03880 0.03866 3.06660 D9 0.11646 -0.00017 0.00000 0.00470 0.00471 0.12117 D10 -3.02794 -0.00073 0.00000 -0.03880 -0.03866 -3.06660 D11 -3.03229 -0.00048 0.00000 -0.01462 -0.01470 -3.04699 D12 0.10650 -0.00104 0.00000 -0.05812 -0.05808 0.04842 D13 -2.27360 -0.00063 0.00000 -0.01704 -0.01713 -2.29073 D14 -0.11010 0.00012 0.00000 -0.00430 -0.00431 -0.11441 D15 1.93675 -0.00033 0.00000 -0.00531 -0.00530 1.93146 D16 0.87082 -0.00006 0.00000 0.02680 0.02679 0.89761 D17 3.03432 0.00069 0.00000 0.03954 0.03962 3.07394 D18 -1.20201 0.00024 0.00000 0.03853 0.03863 -1.16338 D19 -2.14295 0.00127 0.00000 0.01251 0.01252 -2.13043 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D21 2.10839 0.00202 0.00000 0.01111 0.01111 2.11950 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.14296 -0.00127 0.00000 -0.01251 -0.01253 2.13044 D24 -2.03184 0.00075 0.00000 -0.00140 -0.00142 -2.03325 D25 2.03185 -0.00075 0.00000 0.00140 0.00142 2.03326 D26 -2.10838 -0.00202 0.00000 -0.01112 -0.01111 -2.11949 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.90662 0.00053 0.00000 0.00336 0.00324 2.90986 D29 0.65232 0.00019 0.00000 0.00640 0.00648 0.65881 D30 -1.56403 -0.00036 0.00000 0.00590 0.00581 -1.55822 D31 0.85770 0.00169 0.00000 0.02624 0.02616 0.88386 D32 -1.39660 0.00134 0.00000 0.02928 0.02940 -1.36720 D33 2.67024 0.00079 0.00000 0.02877 0.02873 2.69896 D34 -1.17571 0.00065 0.00000 0.00235 0.00227 -1.17343 D35 2.85318 0.00031 0.00000 0.00539 0.00551 2.85869 D36 0.63683 -0.00024 0.00000 0.00488 0.00484 0.64167 D37 0.11009 -0.00012 0.00000 0.00430 0.00431 0.11440 D38 -3.03433 -0.00069 0.00000 -0.03954 -0.03961 -3.07394 D39 2.27359 0.00063 0.00000 0.01704 0.01713 2.29072 D40 -0.87083 0.00006 0.00000 -0.02680 -0.02679 -0.89762 D41 -1.93676 0.00033 0.00000 0.00531 0.00530 -1.93147 D42 1.20200 -0.00024 0.00000 -0.03853 -0.03862 1.16338 D43 1.17570 -0.00065 0.00000 -0.00234 -0.00227 1.17343 D44 -2.85319 -0.00031 0.00000 -0.00539 -0.00551 -2.85870 D45 -0.63684 0.00024 0.00000 -0.00488 -0.00484 -0.64168 D46 -0.85771 -0.00169 0.00000 -0.02624 -0.02616 -0.88387 D47 1.39659 -0.00134 0.00000 -0.02928 -0.02940 1.36719 D48 -2.67024 -0.00079 0.00000 -0.02877 -0.02873 -2.69897 D49 -2.90663 -0.00053 0.00000 -0.00336 -0.00324 -2.90987 D50 -0.65233 -0.00019 0.00000 -0.00640 -0.00648 -0.65881 D51 1.56402 0.00036 0.00000 -0.00589 -0.00581 1.55821 D52 1.23149 0.00091 0.00000 0.00168 0.00158 1.23307 D53 -1.89891 0.00172 0.00000 0.06684 0.06746 -1.83144 D54 -2.81873 -0.00021 0.00000 -0.01290 -0.01305 -2.83178 D55 0.33406 0.00059 0.00000 0.05226 0.05283 0.38689 D56 -0.59177 0.00046 0.00000 0.00248 0.00235 -0.58942 D57 2.56102 0.00127 0.00000 0.06764 0.06823 2.62925 D58 -1.00193 -0.00183 0.00000 -0.01723 -0.01724 -1.01917 D59 1.07047 -0.00187 0.00000 -0.02216 -0.02228 1.04819 D60 -3.05003 -0.00066 0.00000 -0.00054 -0.00066 -3.05069 D61 0.88443 0.00026 0.00000 -0.00103 -0.00085 0.88358 D62 2.95683 0.00023 0.00000 -0.00596 -0.00589 2.95094 D63 -1.16366 0.00144 0.00000 0.01566 0.01573 -1.14794 D64 3.10012 0.00012 0.00000 0.00518 0.00537 3.10549 D65 -1.11066 0.00008 0.00000 0.00025 0.00033 -1.11033 D66 1.05203 0.00130 0.00000 0.02187 0.02195 1.07398 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.12920 0.00081 0.00000 0.07163 0.06989 -3.05931 D69 3.12920 -0.00081 0.00000 -0.07163 -0.06989 3.05931 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.23149 -0.00091 0.00000 -0.00168 -0.00158 -1.23307 D72 2.81873 0.00021 0.00000 0.01290 0.01305 2.83178 D73 0.59177 -0.00046 0.00000 -0.00248 -0.00235 0.58942 D74 1.89891 -0.00172 0.00000 -0.06684 -0.06746 1.83144 D75 -0.33406 -0.00059 0.00000 -0.05226 -0.05283 -0.38689 D76 -2.56103 -0.00127 0.00000 -0.06764 -0.06823 -2.62925 D77 1.00193 0.00183 0.00000 0.01723 0.01724 1.01917 D78 -1.07047 0.00187 0.00000 0.02216 0.02228 -1.04818 D79 3.05003 0.00066 0.00000 0.00054 0.00066 3.05069 D80 -0.88443 -0.00026 0.00000 0.00103 0.00085 -0.88358 D81 -2.95683 -0.00023 0.00000 0.00596 0.00589 -2.95094 D82 1.16366 -0.00144 0.00000 -0.01566 -0.01573 1.14794 D83 -3.10012 -0.00012 0.00000 -0.00518 -0.00537 -3.10549 D84 1.11066 -0.00008 0.00000 -0.00025 -0.00033 1.11033 D85 -1.05203 -0.00130 0.00000 -0.02187 -0.02195 -1.07398 Item Value Threshold Converged? Maximum Force 0.015062 0.000450 NO RMS Force 0.003359 0.000300 NO Maximum Displacement 0.070980 0.001800 NO RMS Displacement 0.018934 0.001200 NO Predicted change in Energy=-3.281813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244702 0.670626 0.341779 2 1 0 -3.087104 1.250672 0.712736 3 6 0 -2.244238 -0.672195 0.341750 4 1 0 -3.086239 -1.252839 0.712682 5 6 0 -1.117129 -1.484108 -0.193483 6 6 0 0.163189 -0.781687 -0.623732 7 1 0 0.401601 -1.175061 -1.616794 8 6 0 0.162648 0.781825 -0.623701 9 1 0 0.400782 1.175402 -1.616750 10 6 0 -1.118155 1.483342 -0.193418 11 8 0 -1.211937 -2.699887 -0.236097 12 8 0 -1.213802 2.699057 -0.235976 13 6 0 1.346929 -1.126634 0.369070 14 6 0 2.630566 -0.667764 -0.314612 15 6 0 2.630104 0.669594 -0.314589 16 6 0 1.346151 1.127553 0.369110 17 1 0 1.327070 -2.159845 0.717417 18 1 0 3.342835 -1.346204 -0.772657 19 1 0 3.341905 1.348542 -0.772609 20 1 0 1.325579 2.160738 0.717494 21 6 0 1.179808 0.000383 1.418131 22 1 0 0.207912 0.000039 1.927065 23 1 0 1.975206 0.000644 2.168361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087982 0.000000 3 C 1.342821 2.132011 0.000000 4 H 2.132011 2.503511 1.087982 0.000000 5 C 2.490141 3.490137 1.488641 2.179911 0.000000 6 C 2.973107 4.059685 2.596122 3.544964 1.522408 7 H 3.774319 4.845818 3.330050 4.194942 2.104250 8 C 2.596122 3.544964 2.973108 4.059685 2.637683 9 H 3.330048 4.194940 3.774317 4.845815 3.376794 10 C 1.488641 2.179911 2.490142 3.490138 2.967451 11 O 3.572240 4.474757 2.347571 2.550909 1.220214 12 O 2.347571 2.550909 3.572241 4.474758 4.184498 13 C 4.016304 5.042850 3.619909 4.448255 2.552614 14 C 5.098075 6.117809 4.918795 5.837765 3.837487 15 C 4.918796 5.837766 5.098077 6.117811 4.323755 16 C 3.619911 4.448257 4.016308 5.042855 3.633873 17 H 4.572770 5.578224 3.886961 4.505549 2.694525 18 H 6.044017 7.091846 5.736861 6.599086 4.499527 19 H 5.736864 6.599090 6.044019 7.091848 5.314347 20 H 3.886966 4.505554 4.572776 5.578231 4.481251 21 C 3.651716 4.501927 3.651718 4.501930 3.174419 22 H 2.996354 3.727709 2.996358 3.727715 2.907774 23 H 4.646816 5.413723 4.646819 5.413727 4.164773 6 7 8 9 10 6 C 0.000000 7 H 1.094420 0.000000 8 C 1.563512 2.207427 0.000000 9 H 2.207427 2.350463 1.094420 0.000000 10 C 2.637683 3.376798 1.522408 2.104250 0.000000 11 O 2.391803 2.614369 3.763249 4.418703 4.184498 12 O 3.763249 4.418707 2.391804 2.614372 1.220214 13 C 1.582998 2.199920 2.455673 3.184030 3.633869 14 C 2.489273 2.630838 2.878795 3.172500 4.323754 15 C 2.878794 3.172493 2.489274 2.630844 3.837488 16 C 2.455673 3.184026 1.582998 2.199921 2.552611 17 H 2.247802 2.697190 3.436262 4.174951 4.481245 18 H 3.232801 3.064754 3.829398 3.965687 5.314347 19 H 3.829396 3.965679 3.232803 3.064760 4.499529 20 H 3.436263 4.174948 2.247802 2.697189 2.694524 21 C 2.411296 3.346348 2.411295 3.346349 3.174411 22 H 2.668269 3.738624 2.668267 3.738623 2.907764 23 H 3.419244 4.264494 3.419243 4.264496 4.164766 11 12 13 14 15 11 O 0.000000 12 O 5.398944 0.000000 13 C 3.064172 4.643203 0.000000 14 C 4.347473 5.110854 1.525027 0.000000 15 C 5.110855 4.347472 2.310922 1.337358 0.000000 16 C 4.643209 3.064166 2.254187 2.310922 1.525027 17 H 2.765391 5.565422 1.090534 2.233941 3.281563 18 H 4.781872 6.116789 2.309847 1.085087 2.186608 19 H 6.116788 4.781875 3.377848 2.186608 1.085087 20 H 5.565429 2.765384 3.305854 3.281563 2.233941 21 C 3.968422 3.968410 1.548749 2.356590 2.356590 22 H 3.739631 3.739615 2.234748 3.367540 3.367541 23 H 4.819976 4.819963 2.214257 2.653568 2.653568 16 17 18 19 20 16 C 0.000000 17 H 3.305854 0.000000 18 H 3.377848 2.635458 0.000000 19 H 2.309847 4.311441 2.694747 0.000000 20 H 1.090534 4.320583 4.311440 2.635458 0.000000 21 C 1.548750 2.275802 3.360288 3.360288 2.275802 22 H 2.234748 2.716774 4.350702 4.350702 2.716774 23 H 2.214258 2.681983 3.511979 3.511979 2.681984 21 22 23 21 C 0.000000 22 H 1.097085 0.000000 23 H 1.093391 1.783690 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280897 0.671415 0.306028 2 1 0 -3.125606 1.251762 0.671224 3 6 0 -2.280900 -0.671406 0.306029 4 1 0 -3.125611 -1.251749 0.671225 5 6 0 -1.150453 -1.483724 -0.221494 6 6 0 0.133013 -0.781758 -0.643021 7 1 0 0.378050 -1.175236 -1.634427 8 6 0 0.133016 0.781754 -0.643025 9 1 0 0.378049 1.175227 -1.634435 10 6 0 -1.150445 1.483727 -0.221494 11 8 0 -1.245391 -2.699470 -0.264729 12 8 0 -1.245377 2.699474 -0.264727 13 6 0 1.309838 -1.127094 0.357833 14 6 0 2.598265 -0.668686 -0.317094 15 6 0 2.598269 0.668672 -0.317100 16 6 0 1.309845 1.127093 0.357823 17 1 0 1.287246 -2.160291 0.706056 18 1 0 3.313403 -1.347385 -0.770260 19 1 0 3.313411 1.347362 -0.770272 20 1 0 1.287259 2.160292 0.706038 21 6 0 1.135964 0.000004 1.405708 22 1 0 0.160623 0.000009 1.908007 23 1 0 1.926231 0.000005 2.161341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1664623 0.9428505 0.5973179 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.6939215369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.92D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.576210786 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 0.000722793 0.003477462 -0.002336782 2 1 -0.000158648 -0.000676738 0.000167742 3 6 0.000725214 -0.003476710 -0.002337054 4 1 -0.000159137 0.000676605 0.000167742 5 6 -0.000331929 0.005458147 0.005189416 6 6 -0.000036856 -0.000078815 -0.003017212 7 1 -0.000251487 -0.000421756 0.000122237 8 6 -0.000037020 0.000079129 -0.003017117 9 1 -0.000251747 0.000421553 0.000122322 10 6 -0.000328214 -0.005459057 0.005188872 11 8 -0.000149538 -0.002853662 -0.001405879 12 8 -0.000151533 0.002853861 -0.001405720 13 6 0.002619454 0.001065361 0.002301499 14 6 -0.002301272 -0.004181260 0.001214551 15 6 -0.002304203 0.004179657 0.001214673 16 6 0.002620218 -0.001063852 0.002301591 17 1 -0.000769557 -0.000387210 -0.000255799 18 1 0.000557636 0.001165272 -0.001077191 19 1 0.000558440 -0.001164897 -0.001077232 20 1 -0.000769868 0.000386713 -0.000255760 21 6 -0.000292529 0.000000000 -0.000624915 22 1 0.000075469 0.000000043 -0.000735868 23 1 0.000414314 0.000000156 -0.000444116 ------------------------------------------------------------------- Cartesian Forces: Max 0.005459057 RMS 0.001991359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002904258 RMS 0.000701764 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.23D-03 DEPred=-3.28D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5081D-01 Trust test= 9.84D-01 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00683 0.00683 0.00740 0.01086 Eigenvalues --- 0.01455 0.01607 0.01701 0.01755 0.01807 Eigenvalues --- 0.02252 0.02963 0.02990 0.03600 0.04207 Eigenvalues --- 0.04292 0.04473 0.04645 0.04945 0.05318 Eigenvalues --- 0.05457 0.05667 0.06510 0.06721 0.07505 Eigenvalues --- 0.09177 0.09739 0.11009 0.11547 0.14889 Eigenvalues --- 0.15839 0.15993 0.15995 0.16620 0.19660 Eigenvalues --- 0.21850 0.21959 0.22535 0.23127 0.24968 Eigenvalues --- 0.25053 0.25081 0.25485 0.26529 0.28323 Eigenvalues --- 0.30026 0.30329 0.31558 0.31891 0.32455 Eigenvalues --- 0.33019 0.33997 0.34170 0.34184 0.34260 Eigenvalues --- 0.34322 0.34488 0.37082 0.37253 0.50435 Eigenvalues --- 0.55931 0.96276 0.98922 RFO step: Lambda=-1.53992802D-03 EMin= 4.43596426D-03 Quartic linear search produced a step of 0.06823. Iteration 1 RMS(Cart)= 0.04027947 RMS(Int)= 0.00138343 Iteration 2 RMS(Cart)= 0.00179779 RMS(Int)= 0.00066982 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00066982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 -0.00018 -0.00097 -0.00344 -0.00441 2.05157 R2 2.53756 0.00109 0.00149 0.00619 0.00777 2.54533 R3 2.81312 -0.00214 -0.00068 -0.00913 -0.00976 2.80336 R4 2.05599 -0.00018 -0.00097 -0.00344 -0.00441 2.05157 R5 2.81312 -0.00214 -0.00068 -0.00913 -0.00976 2.80336 R6 2.87693 -0.00003 0.00099 0.00302 0.00396 2.88090 R7 2.30587 0.00290 0.00103 0.00622 0.00725 2.31312 R8 2.06815 -0.00001 -0.00288 -0.00860 -0.01149 2.05667 R9 2.95461 -0.00026 0.00077 0.00206 0.00260 2.95721 R10 2.99143 0.00099 0.00082 0.00662 0.00742 2.99885 R11 2.06815 -0.00001 -0.00288 -0.00860 -0.01149 2.05667 R12 2.87693 -0.00003 0.00099 0.00302 0.00396 2.88090 R13 2.99143 0.00099 0.00082 0.00662 0.00742 2.99885 R14 2.30587 0.00290 0.00103 0.00622 0.00725 2.31312 R15 2.88188 -0.00179 -0.00085 -0.00869 -0.00950 2.87239 R16 2.06081 0.00030 -0.00048 -0.00051 -0.00099 2.05982 R17 2.92671 -0.00060 -0.00177 -0.00871 -0.01050 2.91622 R18 2.52724 0.00216 -0.00111 0.00137 0.00042 2.52766 R19 2.05052 0.00009 0.00179 0.00559 0.00739 2.05790 R20 2.88188 -0.00179 -0.00085 -0.00869 -0.00950 2.87238 R21 2.05052 0.00009 0.00179 0.00559 0.00739 2.05790 R22 2.06081 0.00030 -0.00048 -0.00051 -0.00099 2.05982 R23 2.92671 -0.00060 -0.00177 -0.00871 -0.01050 2.91622 R24 2.07319 -0.00041 0.00026 -0.00049 -0.00023 2.07296 R25 2.06621 0.00000 -0.00050 -0.00149 -0.00198 2.06423 A1 2.13343 -0.00049 -0.00045 -0.00627 -0.00653 2.12689 A2 2.00145 0.00091 0.00050 0.00577 0.00645 2.00790 A3 2.14799 -0.00041 -0.00007 0.00071 0.00024 2.14823 A4 2.13343 -0.00049 -0.00045 -0.00627 -0.00653 2.12689 A5 2.14799 -0.00041 -0.00007 0.00071 0.00024 2.14823 A6 2.00145 0.00091 0.00050 0.00577 0.00645 2.00790 A7 2.07911 0.00108 0.00030 0.01082 0.00727 2.08638 A8 2.09111 0.00012 -0.00046 -0.00041 -0.00394 2.08717 A9 2.11202 -0.00114 0.00010 -0.00417 -0.00711 2.10491 A10 1.84814 -0.00005 -0.00160 -0.00717 -0.00867 1.83946 A11 2.05002 -0.00057 -0.00025 -0.00103 -0.00157 2.04845 A12 1.92953 0.00021 0.00102 0.00106 0.00225 1.93178 A13 1.93856 0.00049 0.00179 0.01029 0.01215 1.95071 A14 1.90483 -0.00009 -0.00036 -0.00123 -0.00166 1.90318 A15 1.79072 0.00003 -0.00052 -0.00158 -0.00207 1.78865 A16 1.93856 0.00049 0.00179 0.01029 0.01215 1.95071 A17 2.05002 -0.00057 -0.00025 -0.00103 -0.00157 2.04845 A18 1.79072 0.00003 -0.00052 -0.00158 -0.00207 1.78865 A19 1.84814 -0.00005 -0.00160 -0.00717 -0.00867 1.83946 A20 1.90483 -0.00009 -0.00036 -0.00123 -0.00166 1.90318 A21 1.92953 0.00021 0.00102 0.00107 0.00225 1.93178 A22 2.07911 0.00108 0.00030 0.01082 0.00727 2.08639 A23 2.09111 0.00012 -0.00046 -0.00041 -0.00394 2.08717 A24 2.11202 -0.00114 0.00010 -0.00417 -0.00711 2.10491 A25 1.85739 -0.00082 0.00115 -0.00663 -0.00546 1.85193 A26 1.97487 -0.00015 -0.00142 -0.00989 -0.01132 1.96355 A27 1.75743 0.00014 -0.00032 0.00109 0.00078 1.75821 A28 2.03042 0.00043 -0.00008 0.00616 0.00599 2.03641 A29 1.74725 0.00014 -0.00002 0.00218 0.00215 1.74939 A30 2.06135 0.00016 0.00088 0.00670 0.00754 2.06889 A31 1.87611 -0.00014 -0.00005 -0.00007 -0.00018 1.87593 A32 2.15751 0.00161 0.00157 0.01395 0.01503 2.17254 A33 2.24654 -0.00148 -0.00172 -0.01657 -0.01865 2.22789 A34 1.87611 -0.00014 -0.00005 -0.00007 -0.00018 1.87593 A35 2.24654 -0.00148 -0.00172 -0.01657 -0.01865 2.22789 A36 2.15751 0.00161 0.00157 0.01395 0.01503 2.17254 A37 1.85739 -0.00082 0.00115 -0.00663 -0.00547 1.85193 A38 1.97487 -0.00015 -0.00142 -0.00989 -0.01132 1.96355 A39 1.75743 0.00014 -0.00032 0.00109 0.00078 1.75821 A40 2.03042 0.00043 -0.00008 0.00616 0.00599 2.03641 A41 1.74725 0.00014 -0.00002 0.00218 0.00215 1.74939 A42 2.06135 0.00016 0.00088 0.00670 0.00754 2.06889 A43 1.63005 0.00059 0.00033 0.00419 0.00451 1.63457 A44 1.99280 -0.00042 -0.00036 -0.00365 -0.00405 1.98875 A45 1.96757 -0.00013 -0.00093 -0.00473 -0.00560 1.96197 A46 1.99280 -0.00042 -0.00036 -0.00365 -0.00405 1.98875 A47 1.96757 -0.00013 -0.00093 -0.00473 -0.00560 1.96197 A48 1.90302 0.00047 0.00186 0.01058 0.01244 1.91546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.11305 0.00029 -0.00142 0.00961 0.00812 3.12117 D3 -3.11305 -0.00029 0.00142 -0.00961 -0.00812 -3.12117 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.04699 0.00070 0.00100 0.09571 0.09672 -3.13947 D6 -0.04842 -0.00053 0.00396 -0.05695 -0.05306 -0.10148 D7 -0.12117 0.00095 -0.00032 0.10448 0.10414 -0.01703 D8 3.06660 -0.00028 0.00264 -0.04817 -0.04564 3.02096 D9 0.12117 -0.00095 0.00032 -0.10449 -0.10414 0.01703 D10 -3.06660 0.00028 -0.00264 0.04818 0.04564 -3.02096 D11 -3.04699 -0.00070 -0.00100 -0.09571 -0.09672 3.13947 D12 0.04842 0.00053 -0.00396 0.05695 0.05306 0.10149 D13 -2.29073 0.00069 -0.00117 0.09170 0.09049 -2.20024 D14 -0.11441 0.00090 -0.00029 0.09871 0.09834 -0.01607 D15 1.93146 0.00071 -0.00036 0.09674 0.09627 2.02773 D16 0.89761 -0.00060 0.00183 -0.06296 -0.06094 0.83667 D17 3.07394 -0.00038 0.00270 -0.05595 -0.05309 3.02084 D18 -1.16338 -0.00058 0.00264 -0.05791 -0.05516 -1.21854 D19 -2.13043 0.00009 0.00085 0.00184 0.00274 -2.12768 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.11950 -0.00004 0.00076 -0.00043 0.00040 2.11990 D22 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.13044 -0.00009 -0.00085 -0.00185 -0.00275 2.12769 D24 -2.03325 -0.00013 -0.00010 -0.00227 -0.00234 -2.03560 D25 2.03326 0.00013 0.00010 0.00227 0.00234 2.03560 D26 -2.11949 0.00004 -0.00076 0.00042 -0.00041 -2.11990 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.90986 0.00011 0.00022 -0.00152 -0.00108 2.90879 D29 0.65881 0.00030 0.00044 0.00283 0.00346 0.66227 D30 -1.55822 0.00009 0.00040 -0.00057 0.00004 -1.55818 D31 0.88386 0.00010 0.00178 0.00728 0.00911 0.89297 D32 -1.36720 0.00029 0.00201 0.01163 0.01364 -1.35355 D33 2.69896 0.00008 0.00196 0.00823 0.01022 2.70919 D34 -1.17343 -0.00044 0.00016 -0.00316 -0.00302 -1.17646 D35 2.85869 -0.00025 0.00038 0.00119 0.00151 2.86021 D36 0.64167 -0.00046 0.00033 -0.00221 -0.00191 0.63976 D37 0.11440 -0.00090 0.00029 -0.09871 -0.09833 0.01606 D38 -3.07394 0.00038 -0.00270 0.05595 0.05309 -3.02085 D39 2.29072 -0.00069 0.00117 -0.09170 -0.09048 2.20024 D40 -0.89762 0.00060 -0.00183 0.06296 0.06094 -0.83668 D41 -1.93147 -0.00071 0.00036 -0.09674 -0.09627 -2.02773 D42 1.16338 0.00058 -0.00264 0.05792 0.05516 1.21854 D43 1.17343 0.00044 -0.00015 0.00316 0.00303 1.17646 D44 -2.85870 0.00025 -0.00038 -0.00119 -0.00151 -2.86021 D45 -0.64168 0.00046 -0.00033 0.00221 0.00191 -0.63976 D46 -0.88387 -0.00010 -0.00178 -0.00728 -0.00910 -0.89297 D47 1.36719 -0.00029 -0.00201 -0.01163 -0.01364 1.35355 D48 -2.69897 -0.00008 -0.00196 -0.00823 -0.01022 -2.70919 D49 -2.90987 -0.00011 -0.00022 0.00152 0.00108 -2.90879 D50 -0.65881 -0.00030 -0.00044 -0.00283 -0.00346 -0.66227 D51 1.55821 -0.00009 -0.00040 0.00057 -0.00004 1.55818 D52 1.23307 0.00039 0.00011 0.00472 0.00479 1.23786 D53 -1.83144 0.00057 0.00460 0.03995 0.04485 -1.78659 D54 -2.83178 -0.00019 -0.00089 -0.00956 -0.01054 -2.84232 D55 0.38689 0.00000 0.00360 0.02568 0.02952 0.41641 D56 -0.58942 0.00040 0.00016 0.00451 0.00463 -0.58479 D57 2.62925 0.00058 0.00466 0.03975 0.04469 2.67394 D58 -1.01917 0.00049 -0.00118 0.00063 -0.00048 -1.01966 D59 1.04819 0.00020 -0.00152 -0.00239 -0.00392 1.04427 D60 -3.05069 0.00038 -0.00005 0.00513 0.00508 -3.04561 D61 0.88358 -0.00029 -0.00006 -0.00548 -0.00546 0.87812 D62 2.95094 -0.00058 -0.00040 -0.00849 -0.00889 2.94204 D63 -1.14794 -0.00040 0.00107 -0.00098 0.00010 -1.14783 D64 3.10549 0.00049 0.00037 0.00850 0.00898 3.11448 D65 -1.11033 0.00020 0.00002 0.00548 0.00555 -1.10479 D66 1.07398 0.00038 0.00150 0.01300 0.01454 1.08852 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.05931 0.00001 0.00477 0.03577 0.03970 -3.01961 D69 3.05931 -0.00001 -0.00477 -0.03577 -0.03970 3.01961 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.23307 -0.00039 -0.00011 -0.00472 -0.00479 -1.23786 D72 2.83178 0.00019 0.00089 0.00956 0.01054 2.84232 D73 0.58942 -0.00040 -0.00016 -0.00451 -0.00463 0.58479 D74 1.83144 -0.00057 -0.00460 -0.03995 -0.04485 1.78659 D75 -0.38689 0.00000 -0.00360 -0.02568 -0.02952 -0.41641 D76 -2.62925 -0.00058 -0.00466 -0.03975 -0.04469 -2.67394 D77 1.01917 -0.00049 0.00118 -0.00063 0.00048 1.01966 D78 -1.04818 -0.00020 0.00152 0.00239 0.00392 -1.04427 D79 3.05069 -0.00038 0.00005 -0.00513 -0.00508 3.04561 D80 -0.88358 0.00029 0.00006 0.00548 0.00546 -0.87812 D81 -2.95094 0.00058 0.00040 0.00849 0.00889 -2.94204 D82 1.14794 0.00040 -0.00107 0.00098 -0.00010 1.14783 D83 -3.10549 -0.00049 -0.00037 -0.00850 -0.00898 -3.11448 D84 1.11033 -0.00020 -0.00002 -0.00548 -0.00555 1.10479 D85 -1.07398 -0.00038 -0.00150 -0.01300 -0.01454 -1.08852 Item Value Threshold Converged? Maximum Force 0.002904 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.193434 0.001800 NO RMS Displacement 0.039879 0.001200 NO Predicted change in Energy=-8.987647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274838 0.672672 0.304714 2 1 0 -3.144966 1.245451 0.610375 3 6 0 -2.274372 -0.674259 0.304687 4 1 0 -3.144103 -1.247653 0.610325 5 6 0 -1.110074 -1.483639 -0.131216 6 6 0 0.165323 -0.782376 -0.584768 7 1 0 0.381369 -1.185883 -1.572185 8 6 0 0.164781 0.782513 -0.584738 9 1 0 0.380544 1.186207 -1.572140 10 6 0 -1.111100 1.482875 -0.131155 11 8 0 -1.220575 -2.698964 -0.226492 12 8 0 -1.222440 2.698127 -0.226377 13 6 0 1.370151 -1.124969 0.389574 14 6 0 2.632269 -0.667873 -0.323534 15 6 0 2.631807 0.669706 -0.323509 16 6 0 1.369372 1.125902 0.389616 17 1 0 1.348788 -2.159696 0.731636 18 1 0 3.326031 -1.332803 -0.835857 19 1 0 3.325108 1.335135 -0.835808 20 1 0 1.347294 2.160602 0.731716 21 6 0 1.223233 0.000397 1.435241 22 1 0 0.258377 0.000053 1.957138 23 1 0 2.036999 0.000664 2.163934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085646 0.000000 3 C 1.346930 2.129945 0.000000 4 H 2.129945 2.493104 1.085646 0.000000 5 C 2.489254 3.484060 1.483475 2.177808 0.000000 6 C 2.977033 4.061830 2.599025 3.549229 1.524505 7 H 3.745986 4.807285 3.292016 4.146820 2.095102 8 C 2.599025 3.549229 2.977034 4.061830 2.639391 9 H 3.292014 4.146819 3.745984 4.807283 3.380279 10 C 1.483475 2.177808 2.489254 3.484060 2.966514 11 O 3.572335 4.467889 2.343516 2.550789 1.224051 12 O 2.343517 2.550789 3.572335 4.467890 4.184358 13 C 4.065053 5.104304 3.673267 4.521313 2.559567 14 C 5.125569 6.157064 4.946699 5.880027 3.835048 15 C 4.946699 5.880027 5.125569 6.157065 4.321521 16 C 3.673268 4.521313 4.065054 5.104306 3.637118 17 H 4.619008 5.639464 3.939048 4.586132 2.692131 18 H 6.057439 7.114266 5.753176 6.630334 4.494251 19 H 5.753177 6.630335 6.057439 7.114266 5.302149 20 H 3.939049 4.586133 4.619010 5.639467 4.479264 21 C 3.737184 4.616462 3.737185 4.616464 3.178124 22 H 3.098403 3.866203 3.098405 3.866206 2.904346 23 H 4.743441 5.551198 4.743442 5.551200 4.168326 6 7 8 9 10 6 C 0.000000 7 H 1.088341 0.000000 8 C 1.564890 2.212814 0.000000 9 H 2.212814 2.372090 1.088341 0.000000 10 C 2.639391 3.380281 1.524505 2.095102 0.000000 11 O 2.392150 2.581962 3.764071 4.412358 4.184358 12 O 3.764071 4.412362 2.392150 2.581964 1.224051 13 C 1.586922 2.197704 2.457781 3.188915 3.637116 14 C 2.483381 2.625646 2.874082 3.172837 4.321521 15 C 2.874082 3.172834 2.483381 2.625650 3.835048 16 C 2.457781 3.188913 1.586922 2.197705 2.559566 17 H 2.242881 2.681754 3.433847 4.176116 4.479261 18 H 3.218088 3.038881 3.811971 3.945049 5.302148 19 H 3.811971 3.945046 3.218089 3.038885 4.494252 20 H 3.433847 4.176115 2.242881 2.681754 2.692130 21 C 2.410880 3.340750 2.410880 3.340750 3.178120 22 H 2.661230 3.725278 2.661229 3.725278 2.904341 23 H 3.416385 4.255302 3.416385 4.255303 4.168323 11 12 13 14 15 11 O 0.000000 12 O 5.397091 0.000000 13 C 3.093357 4.660148 0.000000 14 C 4.356507 5.118415 1.520001 0.000000 15 C 5.118417 4.356505 2.306756 1.337580 0.000000 16 C 4.660152 3.093352 2.250871 2.306755 1.520001 17 H 2.794717 5.579197 1.090010 2.232989 3.281003 18 H 4.786370 6.108064 2.317400 1.088996 2.180480 19 H 6.108065 4.786371 3.372763 2.180480 1.088996 20 H 5.579201 2.794711 3.303416 3.281003 2.232989 21 C 4.002511 4.002504 1.543195 2.350586 2.350587 22 H 3.773623 3.773614 2.226875 3.359011 3.359011 23 H 4.859415 4.859407 2.204561 2.643631 2.643631 16 17 18 19 20 16 C 0.000000 17 H 3.303416 0.000000 18 H 3.372763 2.655235 0.000000 19 H 2.317400 4.310054 2.667938 0.000000 20 H 1.090010 4.320298 4.310054 2.655235 0.000000 21 C 1.543195 2.275263 3.370025 3.370025 2.275263 22 H 2.226875 2.712078 4.357503 4.357503 2.712078 23 H 2.204561 2.681841 3.526824 3.526824 2.681841 21 22 23 21 C 0.000000 22 H 1.096961 0.000000 23 H 1.092341 1.790604 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310842 0.673468 0.269887 2 1 0 -3.181296 1.246557 0.574034 3 6 0 -2.310843 -0.673462 0.269888 4 1 0 -3.181300 -1.246548 0.574035 5 6 0 -1.146076 -1.483256 -0.163987 6 6 0 0.130346 -0.782446 -0.615350 7 1 0 0.347957 -1.186048 -1.602384 8 6 0 0.130348 0.782444 -0.615352 9 1 0 0.347957 1.186042 -1.602389 10 6 0 -1.146071 1.483258 -0.163988 11 8 0 -1.256834 -2.698544 -0.259428 12 8 0 -1.256824 2.698547 -0.259427 13 6 0 1.333370 -1.125436 0.361079 14 6 0 2.596877 -0.668794 -0.349858 15 6 0 2.596879 0.668785 -0.349861 16 6 0 1.333374 1.125435 0.361073 17 1 0 1.311057 -2.160149 0.703124 18 1 0 3.291291 -1.333976 -0.860969 19 1 0 3.291296 1.333962 -0.860975 20 1 0 1.311065 2.160149 0.703114 21 6 0 1.185038 0.000002 1.406467 22 1 0 0.219282 0.000005 1.926698 23 1 0 1.997545 0.000002 2.136565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1712471 0.9325782 0.5922758 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 780.7119636799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.68D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002776 0.000000 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.575475004 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 0.002836616 -0.002767483 0.003705837 2 1 -0.001287090 0.000550184 -0.000179218 3 6 0.002834597 0.002769230 0.003705974 4 1 -0.001286636 -0.000551033 -0.000179245 5 6 -0.004659971 0.000329289 -0.012058552 6 6 0.000444455 0.001908841 0.006734250 7 1 0.000200130 -0.001002016 -0.003474154 8 6 0.000445592 -0.001908945 0.006734277 9 1 0.000199537 0.001002332 -0.003474149 10 6 -0.004659653 -0.000331927 -0.012058381 11 8 0.002457005 0.001249310 0.004878231 12 8 0.002457790 -0.001247779 0.004878076 13 6 0.000589381 -0.001181787 -0.000709188 14 6 0.001258894 -0.004579346 -0.002135118 15 6 0.001255690 0.004580191 -0.002134981 16 6 0.000588511 0.001182351 -0.000709077 17 1 -0.000092210 -0.000571502 0.000714459 18 1 -0.001393319 0.001551615 0.001384712 19 1 -0.001392238 -0.001552622 0.001384648 20 1 -0.000092623 0.000571363 0.000714483 21 6 -0.000901939 -0.000000309 0.000901632 22 1 0.000206213 0.000000073 0.000308495 23 1 -0.000008731 -0.000000029 0.001066989 ------------------------------------------------------------------- Cartesian Forces: Max 0.012058552 RMS 0.003094095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563347 RMS 0.000988649 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.36D-04 DEPred=-8.99D-04 R=-8.19D-01 Trust test=-8.19D-01 RLast= 3.78D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00443 0.00594 0.00698 0.00948 0.01456 Eigenvalues --- 0.01599 0.01693 0.01709 0.01795 0.02245 Eigenvalues --- 0.02609 0.02971 0.03239 0.03574 0.04091 Eigenvalues --- 0.04198 0.04392 0.04678 0.04943 0.05332 Eigenvalues --- 0.05458 0.05667 0.06311 0.06711 0.07469 Eigenvalues --- 0.09132 0.09695 0.11036 0.11603 0.12690 Eigenvalues --- 0.15655 0.15988 0.15996 0.16673 0.19213 Eigenvalues --- 0.21610 0.21956 0.22500 0.23158 0.24844 Eigenvalues --- 0.24890 0.25031 0.25240 0.26533 0.27908 Eigenvalues --- 0.30072 0.30274 0.31283 0.31891 0.32493 Eigenvalues --- 0.33249 0.34004 0.34184 0.34199 0.34254 Eigenvalues --- 0.34322 0.34611 0.37082 0.37330 0.50753 Eigenvalues --- 0.55576 0.93977 0.98922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.25442750D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.34257 0.65743 Iteration 1 RMS(Cart)= 0.01854354 RMS(Int)= 0.00074458 Iteration 2 RMS(Cart)= 0.00069736 RMS(Int)= 0.00022245 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00022245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05157 0.00127 0.00290 -0.00190 0.00100 2.05257 R2 2.54533 -0.00268 -0.00511 0.00418 -0.00110 2.54423 R3 2.80336 -0.00043 0.00642 -0.00964 -0.00332 2.80004 R4 2.05157 0.00127 0.00290 -0.00190 0.00100 2.05257 R5 2.80336 -0.00043 0.00642 -0.00964 -0.00332 2.80004 R6 2.88090 -0.00105 -0.00261 0.00167 -0.00086 2.88004 R7 2.31312 -0.00184 -0.00477 0.00536 0.00059 2.31372 R8 2.05667 0.00356 0.00755 -0.00397 0.00358 2.06025 R9 2.95721 -0.00109 -0.00171 0.00024 -0.00119 2.95602 R10 2.99885 0.00045 -0.00488 0.00707 0.00221 3.00106 R11 2.05667 0.00356 0.00755 -0.00397 0.00358 2.06025 R12 2.88090 -0.00105 -0.00261 0.00167 -0.00086 2.88004 R13 2.99885 0.00045 -0.00488 0.00707 0.00221 3.00106 R14 2.31312 -0.00184 -0.00477 0.00536 0.00059 2.31372 R15 2.87239 0.00022 0.00624 -0.00818 -0.00200 2.87039 R16 2.05982 0.00077 0.00065 0.00041 0.00106 2.06089 R17 2.91622 0.00145 0.00690 -0.00650 0.00048 2.91669 R18 2.52766 0.00296 -0.00028 0.00385 0.00336 2.53102 R19 2.05790 -0.00249 -0.00486 0.00280 -0.00206 2.05585 R20 2.87238 0.00022 0.00624 -0.00818 -0.00200 2.87039 R21 2.05790 -0.00249 -0.00486 0.00280 -0.00206 2.05585 R22 2.05982 0.00077 0.00065 0.00041 0.00106 2.06089 R23 2.91622 0.00145 0.00690 -0.00650 0.00047 2.91669 R24 2.07296 -0.00003 0.00015 -0.00059 -0.00044 2.07252 R25 2.06423 0.00071 0.00130 -0.00063 0.00067 2.06490 A1 2.12689 -0.00007 0.00430 -0.00486 -0.00092 2.12598 A2 2.00790 0.00021 -0.00424 0.00777 0.00317 2.01107 A3 2.14823 -0.00015 -0.00016 -0.00283 -0.00226 2.14597 A4 2.12689 -0.00007 0.00430 -0.00486 -0.00092 2.12598 A5 2.14823 -0.00015 -0.00016 -0.00283 -0.00226 2.14597 A6 2.00790 0.00021 -0.00424 0.00777 0.00317 2.01107 A7 2.08638 0.00048 -0.00478 0.00743 0.00368 2.09006 A8 2.08717 0.00050 0.00259 0.00009 0.00223 2.08940 A9 2.10491 -0.00063 0.00467 -0.00553 -0.00131 2.10361 A10 1.83946 0.00006 0.00570 -0.00686 -0.00133 1.83813 A11 2.04845 -0.00035 0.00103 -0.00419 -0.00261 2.04584 A12 1.93178 -0.00016 -0.00148 0.00141 -0.00039 1.93139 A13 1.95071 -0.00005 -0.00799 0.01029 0.00216 1.95287 A14 1.90318 0.00008 0.00109 0.00078 0.00199 1.90517 A15 1.78865 0.00044 0.00136 -0.00074 0.00057 1.78923 A16 1.95071 -0.00005 -0.00799 0.01029 0.00216 1.95287 A17 2.04845 -0.00035 0.00103 -0.00419 -0.00261 2.04584 A18 1.78865 0.00044 0.00136 -0.00074 0.00057 1.78923 A19 1.83946 0.00006 0.00570 -0.00686 -0.00133 1.83813 A20 1.90318 0.00008 0.00109 0.00078 0.00199 1.90517 A21 1.93178 -0.00016 -0.00148 0.00141 -0.00039 1.93139 A22 2.08639 0.00048 -0.00478 0.00743 0.00368 2.09007 A23 2.08717 0.00050 0.00259 0.00009 0.00223 2.08940 A24 2.10491 -0.00063 0.00467 -0.00553 -0.00131 2.10361 A25 1.85193 -0.00054 0.00359 -0.00863 -0.00498 1.84695 A26 1.96355 0.00045 0.00744 -0.00873 -0.00131 1.96224 A27 1.75821 -0.00027 -0.00051 0.00008 -0.00044 1.75777 A28 2.03641 0.00009 -0.00394 0.00752 0.00358 2.03999 A29 1.74939 0.00051 -0.00141 0.00331 0.00189 1.75129 A30 2.06889 -0.00033 -0.00496 0.00535 0.00045 2.06934 A31 1.87593 -0.00025 0.00012 0.00001 0.00018 1.87611 A32 2.17254 0.00021 -0.00988 0.01336 0.00372 2.17626 A33 2.22789 0.00006 0.01226 -0.01723 -0.00481 2.22308 A34 1.87593 -0.00025 0.00012 0.00001 0.00018 1.87611 A35 2.22789 0.00006 0.01226 -0.01723 -0.00481 2.22308 A36 2.17254 0.00021 -0.00988 0.01336 0.00372 2.17626 A37 1.85193 -0.00054 0.00359 -0.00863 -0.00498 1.84695 A38 1.96355 0.00045 0.00744 -0.00873 -0.00131 1.96223 A39 1.75821 -0.00027 -0.00051 0.00008 -0.00044 1.75777 A40 2.03641 0.00009 -0.00394 0.00752 0.00358 2.03999 A41 1.74939 0.00051 -0.00141 0.00331 0.00189 1.75129 A42 2.06889 -0.00033 -0.00496 0.00535 0.00045 2.06934 A43 1.63457 -0.00021 -0.00297 0.00424 0.00122 1.63579 A44 1.98875 0.00007 0.00267 -0.00374 -0.00101 1.98774 A45 1.96197 0.00026 0.00368 -0.00331 0.00032 1.96229 A46 1.98875 0.00007 0.00266 -0.00374 -0.00101 1.98774 A47 1.96197 0.00026 0.00368 -0.00332 0.00032 1.96229 A48 1.91546 -0.00038 -0.00818 0.00843 0.00024 1.91570 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12117 -0.00041 -0.00534 0.00485 -0.00039 3.12078 D3 -3.12117 0.00041 0.00534 -0.00485 0.00039 -3.12078 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13947 -0.00152 -0.06358 0.02451 -0.03917 3.10454 D6 -0.10148 0.00219 0.03489 0.04589 0.08096 -0.02052 D7 -0.01703 -0.00191 -0.06847 0.02892 -0.03958 -0.05661 D8 3.02096 0.00180 0.03000 0.05031 0.08056 3.10152 D9 0.01703 0.00191 0.06847 -0.02893 0.03958 0.05661 D10 -3.02096 -0.00180 -0.03001 -0.05031 -0.08056 -3.10151 D11 3.13947 0.00152 0.06359 -0.02451 0.03917 -3.10454 D12 0.10149 -0.00219 -0.03489 -0.04589 -0.08096 0.02052 D13 -2.20024 -0.00153 -0.05949 0.02226 -0.03728 -2.23752 D14 -0.01607 -0.00180 -0.06465 0.02730 -0.03734 -0.05341 D15 2.02773 -0.00158 -0.06329 0.02453 -0.03868 1.98905 D16 0.83667 0.00229 0.04007 0.04421 0.08407 0.92074 D17 3.02084 0.00202 0.03490 0.04925 0.08400 3.10485 D18 -1.21854 0.00224 0.03626 0.04648 0.08266 -1.13588 D19 -2.12768 0.00024 -0.00180 0.00393 0.00205 -2.12563 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.11990 -0.00007 -0.00026 -0.00118 -0.00157 2.11833 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12769 -0.00024 0.00181 -0.00394 -0.00205 2.12564 D24 -2.03560 -0.00032 0.00154 -0.00511 -0.00362 -2.03922 D25 2.03560 0.00032 -0.00154 0.00511 0.00362 2.03922 D26 -2.11990 0.00007 0.00027 0.00117 0.00157 -2.11833 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.90879 -0.00006 0.00071 0.00132 0.00163 2.91042 D29 0.66227 -0.00008 -0.00227 0.00432 0.00171 0.66398 D30 -1.55818 0.00025 -0.00002 0.00260 0.00218 -1.55600 D31 0.89297 -0.00009 -0.00599 0.00836 0.00230 0.89526 D32 -1.35355 -0.00011 -0.00897 0.01136 0.00238 -1.35117 D33 2.70919 0.00022 -0.00672 0.00963 0.00285 2.71203 D34 -1.17646 -0.00029 0.00199 -0.00340 -0.00136 -1.17782 D35 2.86021 -0.00031 -0.00099 -0.00040 -0.00127 2.85893 D36 0.63976 0.00002 0.00126 -0.00212 -0.00081 0.63895 D37 0.01606 0.00180 0.06465 -0.02729 0.03734 0.05341 D38 -3.02085 -0.00202 -0.03491 -0.04925 -0.08400 -3.10485 D39 2.20024 0.00153 0.05949 -0.02225 0.03728 2.23752 D40 -0.83668 -0.00229 -0.04007 -0.04421 -0.08406 -0.92074 D41 -2.02773 0.00158 0.06329 -0.02453 0.03868 -1.98905 D42 1.21854 -0.00224 -0.03626 -0.04648 -0.08266 1.13587 D43 1.17646 0.00029 -0.00199 0.00340 0.00136 1.17782 D44 -2.86021 0.00031 0.00099 0.00040 0.00128 -2.85893 D45 -0.63976 -0.00002 -0.00126 0.00213 0.00081 -0.63895 D46 -0.89297 0.00009 0.00598 -0.00835 -0.00229 -0.89526 D47 1.35355 0.00011 0.00897 -0.01135 -0.00238 1.35117 D48 -2.70919 -0.00022 0.00672 -0.00963 -0.00285 -2.71204 D49 -2.90879 0.00006 -0.00071 -0.00132 -0.00163 -2.91042 D50 -0.66227 0.00008 0.00227 -0.00432 -0.00171 -0.66398 D51 1.55818 -0.00025 0.00002 -0.00259 -0.00218 1.55600 D52 1.23786 -0.00016 -0.00315 0.00457 0.00143 1.23929 D53 -1.78659 -0.00027 -0.02948 0.03899 0.00937 -1.77723 D54 -2.84232 0.00005 0.00693 -0.00881 -0.00188 -2.84420 D55 0.41641 -0.00006 -0.01941 0.02561 0.00605 0.42247 D56 -0.58479 0.00009 -0.00304 0.00559 0.00256 -0.58223 D57 2.67394 -0.00001 -0.02938 0.04002 0.01049 2.68443 D58 -1.01966 0.00030 0.00032 0.00071 0.00091 -1.01874 D59 1.04427 0.00028 0.00258 -0.00244 0.00011 1.04438 D60 -3.04561 0.00004 -0.00334 0.00323 -0.00013 -3.04574 D61 0.87812 -0.00020 0.00359 -0.00746 -0.00393 0.87419 D62 2.94204 -0.00022 0.00585 -0.01060 -0.00474 2.93731 D63 -1.14783 -0.00046 -0.00007 -0.00494 -0.00498 -1.15281 D64 3.11448 0.00012 -0.00591 0.00869 0.00267 3.11715 D65 -1.10479 0.00011 -0.00365 0.00555 0.00186 -1.10292 D66 1.08852 -0.00014 -0.00956 0.01122 0.00162 1.09015 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.01961 -0.00012 -0.02610 0.03311 0.00745 -3.01216 D69 3.01961 0.00012 0.02610 -0.03311 -0.00745 3.01216 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.23786 0.00016 0.00315 -0.00457 -0.00143 -1.23929 D72 2.84232 -0.00005 -0.00693 0.00882 0.00188 2.84420 D73 0.58479 -0.00009 0.00304 -0.00559 -0.00256 0.58224 D74 1.78659 0.00027 0.02948 -0.03899 -0.00937 1.77723 D75 -0.41641 0.00006 0.01941 -0.02561 -0.00605 -0.42247 D76 -2.67394 0.00001 0.02938 -0.04002 -0.01049 -2.68443 D77 1.01966 -0.00030 -0.00032 -0.00071 -0.00091 1.01874 D78 -1.04427 -0.00028 -0.00258 0.00243 -0.00011 -1.04437 D79 3.04561 -0.00004 0.00334 -0.00323 0.00013 3.04574 D80 -0.87812 0.00020 -0.00359 0.00746 0.00393 -0.87419 D81 -2.94204 0.00022 -0.00585 0.01060 0.00474 -2.93731 D82 1.14783 0.00046 0.00007 0.00494 0.00498 1.15281 D83 -3.11448 -0.00012 0.00591 -0.00869 -0.00267 -3.11715 D84 1.10479 -0.00011 0.00365 -0.00555 -0.00186 1.10292 D85 -1.08852 0.00014 0.00956 -0.01122 -0.00162 -1.09015 Item Value Threshold Converged? Maximum Force 0.003563 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.094095 0.001800 NO RMS Displacement 0.018684 0.001200 NO Predicted change in Energy=-1.235764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.265443 0.672384 0.305283 2 1 0 -3.127735 1.244598 0.635124 3 6 0 -2.264977 -0.673963 0.305257 4 1 0 -3.126874 -1.246787 0.635075 5 6 0 -1.112976 -1.479578 -0.163109 6 6 0 0.168527 -0.782060 -0.603506 7 1 0 0.393257 -1.188453 -1.589891 8 6 0 0.167986 0.782200 -0.603475 9 1 0 0.392433 1.188786 -1.589846 10 6 0 -1.113999 1.478814 -0.163050 11 8 0 -1.192301 -2.701296 -0.176699 12 8 0 -1.194168 2.700477 -0.176587 13 6 0 1.362082 -1.125801 0.386096 14 6 0 2.628218 -0.668764 -0.317613 15 6 0 2.627754 0.670595 -0.317588 16 6 0 1.361302 1.126729 0.386139 17 1 0 1.334160 -2.161057 0.727882 18 1 0 3.323622 -1.328880 -0.831622 19 1 0 3.322702 1.331211 -0.831571 20 1 0 1.332664 2.161952 0.727965 21 6 0 1.203078 0.000389 1.429475 22 1 0 0.231807 0.000043 1.938835 23 1 0 2.007859 0.000653 2.168604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086173 0.000000 3 C 1.346347 2.129329 0.000000 4 H 2.129329 2.491385 1.086174 0.000000 5 C 2.485662 3.481030 1.481718 2.178778 0.000000 6 C 2.977501 4.062868 2.599899 3.551017 1.524051 7 H 3.758069 4.823673 3.304920 4.164757 2.095042 8 C 2.599899 3.551017 2.977501 4.062868 2.636366 9 H 3.304919 4.164756 3.758068 4.823672 3.379645 10 C 1.481718 2.178778 2.485661 3.481030 2.958393 11 O 3.572906 4.469345 2.343713 2.552870 1.224366 12 O 2.343713 2.552870 3.572906 4.469345 4.180866 13 C 4.049560 5.083234 3.655988 4.497482 2.559823 14 C 5.112200 6.140005 4.932682 5.861979 3.831164 15 C 4.932682 5.861979 5.112200 6.140005 4.317426 16 C 3.655988 4.497482 4.049560 5.083234 3.635459 17 H 4.600447 5.613875 3.917122 4.554703 2.691978 18 H 6.044440 7.098883 5.740544 6.615651 4.489211 19 H 5.740545 6.615651 6.044440 7.098884 5.293639 20 H 3.917122 4.554703 4.600447 5.613876 4.476148 21 C 3.707563 4.575477 3.707563 4.575478 3.176591 22 H 3.058887 3.812493 3.058888 3.812494 2.901015 23 H 4.710021 5.502117 4.710022 5.502118 4.167443 6 7 8 9 10 6 C 0.000000 7 H 1.090237 0.000000 8 C 1.564260 2.215228 0.000000 9 H 2.215228 2.377238 1.090236 0.000000 10 C 2.636366 3.379646 1.524051 2.095042 0.000000 11 O 2.391127 2.607644 3.763943 4.431829 4.180866 12 O 3.763943 4.431831 2.391126 2.607645 1.224366 13 C 1.588094 2.201607 2.458777 3.194038 3.635459 14 C 2.478840 2.623703 2.870497 3.172980 4.317426 15 C 2.870497 3.172979 2.478840 2.623704 3.831164 16 C 2.458777 3.194038 1.588094 2.201608 2.559822 17 H 2.243418 2.683902 3.434419 4.180928 4.476148 18 H 3.210245 3.030137 3.803518 3.937691 5.293639 19 H 3.803518 3.937690 3.210245 3.030139 4.489212 20 H 3.434419 4.180927 2.243417 2.683902 2.691977 21 C 2.411542 3.344508 2.411542 3.344508 3.176590 22 H 2.660673 3.726996 2.660673 3.726996 2.901013 23 H 3.417657 4.259954 3.417656 4.259954 4.167442 11 12 13 14 15 11 O 0.000000 12 O 5.401774 0.000000 13 C 3.053489 4.635886 0.000000 14 C 4.329828 5.097285 1.518944 0.000000 15 C 5.097286 4.329826 2.307410 1.339360 0.000000 16 C 4.635888 3.053486 2.252531 2.307409 1.518944 17 H 2.737358 5.553829 1.090573 2.234857 3.283999 18 H 4.765083 6.088942 2.317697 1.087908 2.178615 19 H 6.088943 4.765082 3.371002 2.178615 1.087908 20 H 5.553832 2.737354 3.305610 3.283998 2.234856 21 C 3.951802 3.951798 1.543447 2.351831 2.351831 22 H 3.714943 3.714938 2.226217 3.358816 3.358816 23 H 4.800209 4.800204 2.205281 2.648442 2.648442 16 17 18 19 20 16 C 0.000000 17 H 3.305610 0.000000 18 H 3.371002 2.661303 0.000000 19 H 2.317697 4.310699 2.660091 0.000000 20 H 1.090573 4.323008 4.310700 2.661303 0.000000 21 C 1.543447 2.276239 3.372866 3.372866 2.276239 22 H 2.226217 2.711446 4.358989 4.358989 2.711446 23 H 2.205281 2.683755 3.535569 3.535569 2.683755 21 22 23 21 C 0.000000 22 H 1.096728 0.000000 23 H 1.092696 1.790853 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305658 0.673176 0.257238 2 1 0 -3.169898 1.245696 0.581404 3 6 0 -2.305659 -0.673171 0.257239 4 1 0 -3.169900 -1.245689 0.581406 5 6 0 -1.150890 -1.479196 -0.203544 6 6 0 0.133717 -0.782131 -0.635536 7 1 0 0.364772 -1.188621 -1.620419 8 6 0 0.133718 0.782129 -0.635538 9 1 0 0.364773 1.188617 -1.620422 10 6 0 -1.150887 1.479197 -0.203545 11 8 0 -1.230549 -2.700886 -0.217632 12 8 0 -1.230541 2.700888 -0.217630 13 6 0 1.320634 -1.126266 0.361881 14 6 0 2.591518 -0.669682 -0.333515 15 6 0 2.591519 0.669677 -0.333516 16 6 0 1.320636 1.126265 0.361879 17 1 0 1.290111 -2.161505 0.703495 18 1 0 3.290051 -1.330050 -0.842938 19 1 0 3.290053 1.330042 -0.842941 20 1 0 1.290115 2.161504 0.703490 21 6 0 1.155179 0.000001 1.404174 22 1 0 0.180587 0.000002 1.907150 23 1 0 1.955094 0.000001 2.148567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1711425 0.9417002 0.5957350 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.7412870760 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002041 0.000000 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.576614982 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 0.000234472 -0.002747682 -0.001095398 2 1 -0.000543067 0.000596909 0.000466905 3 6 0.000232527 0.002747812 -0.001095200 4 1 -0.000542597 -0.000597279 0.000466889 5 6 0.001006175 -0.002258535 0.001551499 6 6 -0.001393207 0.001728050 0.002003137 7 1 0.000833426 -0.000338670 -0.002584180 8 6 -0.001392201 -0.001729235 0.002003080 9 1 0.000833286 0.000339392 -0.002584199 10 6 0.001004791 0.002259291 0.001551975 11 8 0.000210765 0.001963326 -0.000329321 12 8 0.000212031 -0.001963177 -0.000329565 13 6 -0.000327987 -0.001620066 -0.000893520 14 6 0.001216599 -0.001982290 -0.001852917 15 6 0.001215225 0.001983117 -0.001852884 16 6 -0.000329131 0.001620016 -0.000893420 17 1 -0.000057255 -0.000056568 0.000493552 18 1 -0.001020564 0.000788739 0.001287651 19 1 -0.001020009 -0.000789468 0.001287613 20 1 -0.000057280 0.000056467 0.000493549 21 6 -0.000569807 -0.000000209 0.000661562 22 1 0.000365215 0.000000122 0.000412931 23 1 -0.000111407 -0.000000059 0.000830260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747812 RMS 0.001267883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002636230 RMS 0.000538726 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.14D-03 DEPred=-1.24D-03 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 4.2426D-01 8.6947D-01 Trust test= 9.22D-01 RLast= 2.90D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00441 0.00548 0.00680 0.01060 0.01456 Eigenvalues --- 0.01596 0.01685 0.01707 0.01791 0.02243 Eigenvalues --- 0.02975 0.03043 0.03407 0.03570 0.04136 Eigenvalues --- 0.04206 0.04507 0.04689 0.04980 0.05341 Eigenvalues --- 0.05448 0.05707 0.06583 0.06708 0.07462 Eigenvalues --- 0.09130 0.09593 0.11061 0.11709 0.14106 Eigenvalues --- 0.15613 0.15993 0.15996 0.16652 0.19809 Eigenvalues --- 0.21924 0.22304 0.22518 0.23171 0.24949 Eigenvalues --- 0.24996 0.25049 0.25272 0.26538 0.28509 Eigenvalues --- 0.30055 0.30353 0.31891 0.31914 0.32483 Eigenvalues --- 0.33294 0.34009 0.34184 0.34239 0.34318 Eigenvalues --- 0.34322 0.34698 0.37082 0.38318 0.50196 Eigenvalues --- 0.56591 0.96342 0.98922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.98499310D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69816 0.09796 0.20388 Iteration 1 RMS(Cart)= 0.00332491 RMS(Int)= 0.00005428 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00005238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05257 0.00089 0.00060 0.00155 0.00215 2.05472 R2 2.54423 -0.00171 -0.00125 -0.00140 -0.00266 2.54157 R3 2.80004 0.00028 0.00299 -0.00126 0.00172 2.80177 R4 2.05257 0.00089 0.00060 0.00155 0.00215 2.05472 R5 2.80004 0.00028 0.00299 -0.00126 0.00172 2.80177 R6 2.88004 -0.00066 -0.00055 -0.00128 -0.00183 2.87821 R7 2.31372 -0.00197 -0.00166 -0.00045 -0.00211 2.31160 R8 2.06025 0.00264 0.00126 0.00527 0.00654 2.06678 R9 2.95602 -0.00081 -0.00017 -0.00244 -0.00257 2.95345 R10 3.00106 -0.00011 -0.00218 0.00100 -0.00118 2.99988 R11 2.06025 0.00264 0.00126 0.00527 0.00654 2.06678 R12 2.88004 -0.00066 -0.00055 -0.00128 -0.00183 2.87821 R13 3.00106 -0.00011 -0.00218 0.00100 -0.00118 2.99988 R14 2.31372 -0.00197 -0.00166 -0.00045 -0.00211 2.31160 R15 2.87039 0.00048 0.00254 -0.00023 0.00230 2.87269 R16 2.06089 0.00021 -0.00012 0.00061 0.00049 2.06137 R17 2.91669 0.00122 0.00200 0.00191 0.00391 2.92060 R18 2.53102 0.00138 -0.00110 0.00289 0.00177 2.53279 R19 2.05585 -0.00174 -0.00089 -0.00293 -0.00381 2.05204 R20 2.87039 0.00048 0.00254 -0.00023 0.00230 2.87269 R21 2.05585 -0.00174 -0.00089 -0.00293 -0.00381 2.05204 R22 2.06089 0.00021 -0.00012 0.00061 0.00049 2.06137 R23 2.91669 0.00122 0.00200 0.00191 0.00391 2.92060 R24 2.07252 -0.00013 0.00018 -0.00038 -0.00020 2.07232 R25 2.06490 0.00048 0.00020 0.00092 0.00112 2.06602 A1 2.12598 0.00010 0.00161 -0.00048 0.00109 2.12707 A2 2.01107 -0.00021 -0.00227 0.00067 -0.00163 2.00944 A3 2.14597 0.00011 0.00063 -0.00004 0.00064 2.14661 A4 2.12598 0.00010 0.00161 -0.00048 0.00109 2.12707 A5 2.14597 0.00011 0.00063 -0.00004 0.00064 2.14661 A6 2.01107 -0.00021 -0.00227 0.00067 -0.00163 2.00944 A7 2.09006 -0.00020 -0.00259 0.00087 -0.00143 2.08863 A8 2.08940 0.00034 0.00013 0.00082 0.00114 2.09054 A9 2.10361 -0.00013 0.00184 -0.00165 0.00039 2.10399 A10 1.83813 0.00036 0.00217 0.00136 0.00352 1.84165 A11 2.04584 0.00010 0.00111 0.00012 0.00126 2.04710 A12 1.93139 -0.00056 -0.00034 -0.00167 -0.00203 1.92936 A13 1.95287 -0.00034 -0.00313 -0.00127 -0.00440 1.94847 A14 1.90517 0.00005 -0.00026 0.00033 0.00008 1.90525 A15 1.78923 0.00036 0.00025 0.00103 0.00127 1.79050 A16 1.95287 -0.00034 -0.00313 -0.00127 -0.00440 1.94847 A17 2.04584 0.00010 0.00111 0.00012 0.00126 2.04710 A18 1.78923 0.00036 0.00025 0.00103 0.00127 1.79050 A19 1.83813 0.00036 0.00217 0.00136 0.00352 1.84165 A20 1.90517 0.00005 -0.00026 0.00033 0.00008 1.90525 A21 1.93139 -0.00056 -0.00034 -0.00167 -0.00203 1.92935 A22 2.09007 -0.00020 -0.00259 0.00087 -0.00143 2.08863 A23 2.08940 0.00034 0.00013 0.00082 0.00114 2.09054 A24 2.10361 -0.00013 0.00184 -0.00165 0.00039 2.10399 A25 1.84695 -0.00023 0.00262 -0.00272 -0.00011 1.84684 A26 1.96224 0.00036 0.00271 0.00029 0.00299 1.96522 A27 1.75777 -0.00023 -0.00003 -0.00107 -0.00110 1.75667 A28 2.03999 0.00003 -0.00230 0.00313 0.00086 2.04085 A29 1.75129 0.00025 -0.00101 0.00099 -0.00001 1.75128 A30 2.06934 -0.00022 -0.00167 -0.00131 -0.00297 2.06637 A31 1.87611 -0.00008 -0.00002 0.00023 0.00022 1.87634 A32 2.17626 -0.00024 -0.00419 0.00167 -0.00243 2.17383 A33 2.22308 0.00033 0.00525 -0.00163 0.00367 2.22676 A34 1.87611 -0.00008 -0.00002 0.00023 0.00022 1.87634 A35 2.22308 0.00033 0.00525 -0.00163 0.00367 2.22676 A36 2.17626 -0.00024 -0.00419 0.00167 -0.00243 2.17383 A37 1.84695 -0.00023 0.00262 -0.00272 -0.00011 1.84684 A38 1.96223 0.00036 0.00271 0.00029 0.00299 1.96522 A39 1.75777 -0.00023 -0.00003 -0.00107 -0.00110 1.75667 A40 2.03999 0.00003 -0.00230 0.00313 0.00086 2.04085 A41 1.75129 0.00025 -0.00101 0.00099 -0.00001 1.75128 A42 2.06934 -0.00022 -0.00167 -0.00131 -0.00297 2.06637 A43 1.63579 -0.00028 -0.00129 0.00062 -0.00066 1.63512 A44 1.98774 0.00015 0.00113 -0.00006 0.00108 1.98881 A45 1.96229 0.00023 0.00105 0.00111 0.00214 1.96443 A46 1.98774 0.00015 0.00113 -0.00006 0.00108 1.98881 A47 1.96229 0.00023 0.00105 0.00111 0.00214 1.96443 A48 1.91570 -0.00041 -0.00261 -0.00217 -0.00478 1.91092 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12078 0.00021 -0.00154 0.00888 0.00735 3.12813 D3 -3.12078 -0.00021 0.00154 -0.00888 -0.00735 -3.12813 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.10454 0.00007 -0.00790 0.01229 0.00440 3.10894 D6 -0.02052 -0.00030 -0.01362 0.00927 -0.00434 -0.02486 D7 -0.05661 0.00027 -0.00929 0.02062 0.01132 -0.04528 D8 3.10152 -0.00011 -0.01501 0.01760 0.00258 3.10410 D9 0.05661 -0.00027 0.00929 -0.02062 -0.01132 0.04529 D10 -3.10151 0.00011 0.01501 -0.01761 -0.00259 -3.10410 D11 -3.10454 -0.00007 0.00790 -0.01229 -0.00440 -3.10894 D12 0.02052 0.00030 0.01362 -0.00928 0.00434 0.02486 D13 -2.23752 0.00034 -0.00720 0.01992 0.01272 -2.22481 D14 -0.05341 0.00026 -0.00878 0.01944 0.01067 -0.04274 D15 1.98905 0.00036 -0.00795 0.01960 0.01165 2.00070 D16 0.92074 -0.00004 -0.01295 0.01686 0.00391 0.92464 D17 3.10485 -0.00013 -0.01453 0.01639 0.00186 3.10671 D18 -1.13588 -0.00002 -0.01371 0.01654 0.00284 -1.13304 D19 -2.12563 -0.00028 -0.00118 -0.00088 -0.00207 -2.12771 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.11833 -0.00039 0.00039 -0.00128 -0.00090 2.11743 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12564 0.00028 0.00118 0.00088 0.00208 2.12771 D24 -2.03922 -0.00010 0.00157 -0.00040 0.00118 -2.03804 D25 2.03922 0.00010 -0.00157 0.00040 -0.00118 2.03805 D26 -2.11833 0.00039 -0.00039 0.00128 0.00090 -2.11743 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.91042 -0.00007 -0.00027 -0.00019 -0.00049 2.90993 D29 0.66398 -0.00018 -0.00122 -0.00236 -0.00360 0.66038 D30 -1.55600 0.00005 -0.00067 -0.00021 -0.00090 -1.55690 D31 0.89526 -0.00021 -0.00255 -0.00108 -0.00364 0.89163 D32 -1.35117 -0.00032 -0.00350 -0.00325 -0.00675 -1.35792 D33 2.71203 -0.00009 -0.00294 -0.00110 -0.00405 2.70799 D34 -1.17782 -0.00003 0.00103 -0.00031 0.00072 -1.17710 D35 2.85893 -0.00013 0.00008 -0.00248 -0.00239 2.85654 D36 0.63895 0.00009 0.00063 -0.00033 0.00030 0.63926 D37 0.05341 -0.00026 0.00878 -0.01944 -0.01067 0.04274 D38 -3.10485 0.00013 0.01453 -0.01638 -0.00186 -3.10671 D39 2.23752 -0.00034 0.00719 -0.01992 -0.01272 2.22480 D40 -0.92074 0.00004 0.01295 -0.01685 -0.00390 -0.92464 D41 -1.98905 -0.00036 0.00795 -0.01960 -0.01165 -2.00070 D42 1.13587 0.00002 0.01371 -0.01654 -0.00284 1.13304 D43 1.17782 0.00003 -0.00103 0.00031 -0.00072 1.17710 D44 -2.85893 0.00013 -0.00008 0.00248 0.00239 -2.85654 D45 -0.63895 -0.00009 -0.00063 0.00033 -0.00030 -0.63926 D46 -0.89526 0.00021 0.00255 0.00108 0.00364 -0.89163 D47 1.35117 0.00032 0.00350 0.00325 0.00675 1.35792 D48 -2.71204 0.00009 0.00294 0.00110 0.00405 -2.70799 D49 -2.91042 0.00007 0.00027 0.00019 0.00049 -2.90993 D50 -0.66398 0.00018 0.00122 0.00236 0.00360 -0.66038 D51 1.55600 -0.00005 0.00066 0.00021 0.00090 1.55690 D52 1.23929 -0.00027 -0.00141 -0.00008 -0.00148 1.23781 D53 -1.77723 -0.00040 -0.01197 -0.00213 -0.01417 -1.79140 D54 -2.84420 0.00003 0.00272 0.00029 0.00304 -2.84116 D55 0.42247 -0.00010 -0.00785 -0.00176 -0.00965 0.41282 D56 -0.58223 -0.00004 -0.00172 0.00144 -0.00027 -0.58250 D57 2.68443 -0.00017 -0.01228 -0.00061 -0.01296 2.67148 D58 -1.01874 0.00016 -0.00018 0.00056 0.00037 -1.01837 D59 1.04438 0.00023 0.00077 0.00081 0.00158 1.04595 D60 -3.04574 -0.00002 -0.00100 -0.00129 -0.00228 -3.04803 D61 0.87419 -0.00008 0.00230 -0.00231 -0.00002 0.87417 D62 2.93731 -0.00001 0.00324 -0.00206 0.00118 2.93849 D63 -1.15281 -0.00025 0.00148 -0.00416 -0.00268 -1.15549 D64 3.11715 0.00002 -0.00264 0.00178 -0.00087 3.11627 D65 -1.10292 0.00008 -0.00169 0.00203 0.00033 -1.10259 D66 1.09015 -0.00016 -0.00346 -0.00006 -0.00353 1.08662 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.01216 -0.00008 -0.01034 -0.00244 -0.01261 -3.02477 D69 3.01216 0.00008 0.01034 0.00244 0.01261 3.02477 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.23929 0.00027 0.00141 0.00008 0.00148 -1.23781 D72 2.84420 -0.00003 -0.00272 -0.00029 -0.00304 2.84116 D73 0.58224 0.00004 0.00172 -0.00144 0.00027 0.58250 D74 1.77723 0.00040 0.01197 0.00213 0.01417 1.79140 D75 -0.42247 0.00010 0.00785 0.00176 0.00965 -0.41282 D76 -2.68443 0.00017 0.01228 0.00061 0.01295 -2.67148 D77 1.01874 -0.00016 0.00018 -0.00056 -0.00037 1.01837 D78 -1.04437 -0.00023 -0.00077 -0.00081 -0.00158 -1.04595 D79 3.04574 0.00002 0.00100 0.00129 0.00228 3.04803 D80 -0.87419 0.00008 -0.00230 0.00231 0.00002 -0.87417 D81 -2.93731 0.00001 -0.00324 0.00206 -0.00118 -2.93849 D82 1.15281 0.00025 -0.00148 0.00416 0.00268 1.15549 D83 -3.11715 -0.00002 0.00264 -0.00178 0.00087 -3.11627 D84 1.10292 -0.00008 0.00169 -0.00203 -0.00033 1.10259 D85 -1.09015 0.00016 0.00346 0.00006 0.00353 -1.08662 Item Value Threshold Converged? Maximum Force 0.002636 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.012551 0.001800 NO RMS Displacement 0.003327 0.001200 NO Predicted change in Energy=-8.858773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267908 0.671679 0.301411 2 1 0 -3.130618 1.245502 0.631111 3 6 0 -2.267442 -0.673260 0.301384 4 1 0 -3.129755 -1.247694 0.631061 5 6 0 -1.111657 -1.480166 -0.158243 6 6 0 0.166725 -0.781379 -0.602332 7 1 0 0.391318 -1.184593 -1.593869 8 6 0 0.166184 0.781519 -0.602301 9 1 0 0.390496 1.184927 -1.593822 10 6 0 -1.112681 1.479403 -0.158181 11 8 0 -1.189265 -2.700893 -0.170057 12 8 0 -1.191135 2.700076 -0.169949 13 6 0 1.361874 -1.126960 0.383698 14 6 0 2.627575 -0.669233 -0.322968 15 6 0 2.627112 0.671063 -0.322943 16 6 0 1.361095 1.127887 0.383741 17 1 0 1.335089 -2.161536 0.728439 18 1 0 3.325164 -1.331289 -0.827162 19 1 0 3.324243 1.333620 -0.827112 20 1 0 1.333594 2.162432 0.728522 21 6 0 1.204686 0.000390 1.429161 22 1 0 0.235309 0.000045 1.941889 23 1 0 2.008975 0.000654 2.169701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087310 0.000000 3 C 1.344939 2.129657 0.000000 4 H 2.129657 2.493196 1.087310 0.000000 5 C 2.485686 3.482606 1.482631 2.179395 0.000000 6 C 2.975830 4.062277 2.598762 3.550421 1.523082 7 H 3.756236 4.822854 3.304913 4.165603 2.099361 8 C 2.598762 3.550421 2.975830 4.062277 2.635391 9 H 3.304912 4.165601 3.756235 4.822853 3.379360 10 C 1.482630 2.179395 2.485686 3.482606 2.959569 11 O 3.572113 4.470431 2.344358 2.553248 1.223248 12 O 2.344358 2.553248 3.572113 4.470431 4.181014 13 C 4.051813 5.086479 3.658491 4.500055 2.556719 14 C 5.114064 6.142741 4.934676 5.864439 3.829701 15 C 4.934677 5.864439 5.114064 6.142741 4.316631 16 C 3.658492 4.500056 4.051814 5.086480 3.634582 17 H 4.603373 5.617822 3.921170 4.558445 2.690174 18 H 6.047149 7.102361 5.743158 6.618110 4.489432 19 H 5.743159 6.618111 6.047149 7.102361 5.295468 20 H 3.921172 4.558447 4.603375 5.617824 4.475950 21 C 3.712325 4.580617 3.712326 4.580617 3.174483 22 H 3.067305 3.820833 3.067305 3.820835 2.901016 23 H 4.715136 5.507478 4.715136 5.507479 4.165392 6 7 8 9 10 6 C 0.000000 7 H 1.093695 0.000000 8 C 1.562898 2.213479 0.000000 9 H 2.213478 2.369521 1.093695 0.000000 10 C 2.635390 3.379362 1.523082 2.099362 0.000000 11 O 2.389583 2.612402 3.761817 4.429712 4.181014 12 O 3.761817 4.429713 2.389583 2.612402 1.223248 13 C 1.587470 2.203649 2.458487 3.193585 3.634581 14 C 2.479195 2.623287 2.870741 3.171357 4.316631 15 C 2.870740 3.171354 2.479195 2.623289 3.829701 16 C 2.458487 3.193583 1.587470 2.203650 2.556718 17 H 2.245186 2.690397 3.434935 4.181384 4.475948 18 H 3.213828 3.035921 3.807056 3.940989 5.295469 19 H 3.807055 3.940985 3.213828 3.035923 4.489433 20 H 3.434935 4.181383 2.245186 2.690397 2.690173 21 C 2.411533 3.347306 2.411532 3.347307 3.174480 22 H 2.662403 3.732197 2.662402 3.732196 2.901012 23 H 3.419009 4.264514 3.419009 4.264515 4.165389 11 12 13 14 15 11 O 0.000000 12 O 5.400969 0.000000 13 C 3.048315 4.633636 0.000000 14 C 4.326581 5.094919 1.520162 0.000000 15 C 5.094919 4.326582 2.309340 1.340295 0.000000 16 C 4.633636 3.048315 2.254847 2.309340 1.520162 17 H 2.733233 5.551953 1.090832 2.236728 3.286084 18 H 4.763158 6.089400 2.315694 1.085891 2.179662 19 H 6.089398 4.763160 3.372151 2.179662 1.085891 20 H 5.551954 2.733234 3.307537 3.286084 2.236728 21 C 3.947838 3.947837 1.545515 2.354350 2.354350 22 H 3.712788 3.712785 2.228733 3.361615 3.361615 23 H 4.795994 4.795992 2.209085 2.654207 2.654207 16 17 18 19 20 16 C 0.000000 17 H 3.307537 0.000000 18 H 3.372151 2.658873 0.000000 19 H 2.315694 4.311913 2.664910 0.000000 20 H 1.090832 4.323969 4.311913 2.658873 0.000000 21 C 1.545515 2.276387 3.370577 3.370577 2.276387 22 H 2.228733 2.711902 4.357442 4.357442 2.711902 23 H 2.209085 2.684478 3.533782 3.533782 2.684478 21 22 23 21 C 0.000000 22 H 1.096623 0.000000 23 H 1.093288 1.788236 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308479 0.672470 0.250698 2 1 0 -3.173453 1.246598 0.573872 3 6 0 -2.308479 -0.672470 0.250698 4 1 0 -3.173452 -1.246598 0.573872 5 6 0 -1.149540 -1.479785 -0.200185 6 6 0 0.132397 -0.781449 -0.634632 7 1 0 0.364322 -1.184761 -1.624440 8 6 0 0.132397 0.781449 -0.634633 9 1 0 0.364320 1.184760 -1.624441 10 6 0 -1.149539 1.479784 -0.200183 11 8 0 -1.227480 -2.700485 -0.212563 12 8 0 -1.227480 2.700485 -0.212563 13 6 0 1.319956 -1.127423 0.360389 14 6 0 2.591109 -0.670149 -0.336719 15 6 0 2.591109 0.670147 -0.336721 16 6 0 1.319957 1.127424 0.360387 17 1 0 1.290213 -2.161984 0.704937 18 1 0 3.292251 -1.332457 -0.835626 19 1 0 3.292252 1.332453 -0.835629 20 1 0 1.290215 2.161985 0.704933 21 6 0 1.155278 0.000001 1.404617 22 1 0 0.182061 0.000002 1.910020 23 1 0 1.953958 0.000002 2.151202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1715546 0.9420345 0.5957554 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.7443232987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.576724145 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 0.000054679 -0.000589044 -0.000318451 2 1 -0.000086881 0.000106153 0.000070479 3 6 0.000054134 0.000589093 -0.000318748 4 1 -0.000086813 -0.000106214 0.000070437 5 6 0.000163184 -0.000614496 0.000241655 6 6 -0.000320733 0.000540699 0.000420740 7 1 0.000082382 0.000057258 -0.000435942 8 6 -0.000320335 -0.000540963 0.000420859 9 1 0.000082397 -0.000057126 -0.000435898 10 6 0.000162490 0.000614603 0.000240829 11 8 0.000082009 0.000448285 0.000121281 12 8 0.000082416 -0.000448249 0.000121528 13 6 0.000138327 -0.000415164 -0.000342310 14 6 0.000167145 -0.000412322 -0.000287317 15 6 0.000166901 0.000412447 -0.000287270 16 6 0.000138045 0.000415243 -0.000342307 17 1 -0.000069774 0.000055146 0.000085715 18 1 -0.000199271 0.000226722 0.000286639 19 1 -0.000199111 -0.000226859 0.000286634 20 1 -0.000069719 -0.000055192 0.000085715 21 6 -0.000005551 0.000000000 -0.000020479 22 1 0.000029816 0.000000007 0.000125056 23 1 -0.000045738 -0.000000025 0.000211156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614603 RMS 0.000281918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453762 RMS 0.000112064 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.09D-04 DEPred=-8.86D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 7.1352D-01 1.7162D-01 Trust test= 1.23D+00 RLast= 5.72D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00409 0.00441 0.00680 0.01026 0.01456 Eigenvalues --- 0.01594 0.01678 0.01687 0.01791 0.02244 Eigenvalues --- 0.02963 0.02977 0.03384 0.03574 0.04142 Eigenvalues --- 0.04203 0.04480 0.04681 0.04989 0.05344 Eigenvalues --- 0.05449 0.05673 0.06548 0.06714 0.07443 Eigenvalues --- 0.09157 0.09778 0.11072 0.11683 0.13982 Eigenvalues --- 0.15681 0.15998 0.15999 0.16644 0.19495 Eigenvalues --- 0.21933 0.22155 0.22513 0.23167 0.24936 Eigenvalues --- 0.24999 0.25053 0.25287 0.26541 0.28652 Eigenvalues --- 0.30060 0.30375 0.31891 0.31935 0.32487 Eigenvalues --- 0.33406 0.33991 0.34184 0.34201 0.34277 Eigenvalues --- 0.34322 0.35081 0.37082 0.37585 0.50612 Eigenvalues --- 0.56239 0.95451 0.98922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.16670262D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56934 -0.41469 -0.05097 -0.10368 Iteration 1 RMS(Cart)= 0.01080327 RMS(Int)= 0.00009068 Iteration 2 RMS(Cart)= 0.00011251 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05472 0.00015 0.00092 -0.00022 0.00070 2.05541 R2 2.54157 -0.00038 -0.00088 0.00002 -0.00083 2.54074 R3 2.80177 0.00000 -0.00054 0.00005 -0.00047 2.80130 R4 2.05472 0.00015 0.00092 -0.00022 0.00070 2.05541 R5 2.80177 0.00000 -0.00054 0.00005 -0.00047 2.80130 R6 2.87821 -0.00012 -0.00076 0.00016 -0.00063 2.87758 R7 2.31160 -0.00045 -0.00036 -0.00014 -0.00050 2.31110 R8 2.06678 0.00039 0.00308 -0.00096 0.00212 2.06891 R9 2.95345 -0.00031 -0.00138 -0.00123 -0.00267 2.95078 R10 2.99988 0.00001 0.00044 -0.00003 0.00041 3.00029 R11 2.06678 0.00039 0.00308 -0.00096 0.00212 2.06891 R12 2.87821 -0.00012 -0.00076 0.00016 -0.00063 2.87758 R13 2.99988 0.00001 0.00044 -0.00003 0.00041 3.00029 R14 2.31160 -0.00045 -0.00036 -0.00014 -0.00050 2.31110 R15 2.87269 -0.00002 0.00002 -0.00044 -0.00041 2.87228 R16 2.06137 -0.00002 0.00034 -0.00043 -0.00009 2.06129 R17 2.92060 0.00020 0.00121 -0.00007 0.00112 2.92172 R18 2.53279 0.00020 0.00157 -0.00055 0.00107 2.53386 R19 2.05204 -0.00040 -0.00172 -0.00005 -0.00178 2.05026 R20 2.87269 -0.00002 0.00002 -0.00044 -0.00041 2.87228 R21 2.05204 -0.00040 -0.00172 -0.00005 -0.00178 2.05026 R22 2.06137 -0.00002 0.00034 -0.00043 -0.00009 2.06129 R23 2.92060 0.00020 0.00121 -0.00007 0.00112 2.92172 R24 2.07232 0.00003 -0.00021 0.00035 0.00014 2.07246 R25 2.06602 0.00011 0.00054 0.00001 0.00055 2.06656 A1 2.12707 0.00001 -0.00020 -0.00001 -0.00016 2.12692 A2 2.00944 -0.00006 0.00023 -0.00050 -0.00022 2.00921 A3 2.14661 0.00006 0.00004 0.00056 0.00044 2.14705 A4 2.12707 0.00001 -0.00020 -0.00001 -0.00016 2.12692 A5 2.14661 0.00006 0.00004 0.00056 0.00044 2.14705 A6 2.00944 -0.00006 0.00023 -0.00050 -0.00022 2.00921 A7 2.08863 -0.00011 0.00051 -0.00072 -0.00053 2.08811 A8 2.09054 0.00007 0.00058 -0.00002 0.00054 2.09107 A9 2.10399 0.00005 -0.00072 0.00075 0.00000 2.10400 A10 1.84165 0.00006 0.00090 -0.00038 0.00055 1.84220 A11 2.04710 0.00006 0.00015 0.00074 0.00078 2.04789 A12 1.92936 -0.00013 -0.00098 0.00049 -0.00042 1.92893 A13 1.94847 -0.00010 -0.00091 -0.00108 -0.00197 1.94650 A14 1.90525 0.00002 0.00018 0.00003 0.00018 1.90544 A15 1.79050 0.00008 0.00060 0.00021 0.00082 1.79132 A16 1.94847 -0.00010 -0.00091 -0.00108 -0.00197 1.94650 A17 2.04710 0.00006 0.00015 0.00074 0.00078 2.04789 A18 1.79050 0.00008 0.00060 0.00021 0.00082 1.79132 A19 1.84165 0.00006 0.00090 -0.00038 0.00055 1.84220 A20 1.90525 0.00002 0.00018 0.00002 0.00018 1.90544 A21 1.92935 -0.00013 -0.00098 0.00050 -0.00042 1.92894 A22 2.08863 -0.00011 0.00051 -0.00072 -0.00053 2.08811 A23 2.09054 0.00007 0.00058 -0.00002 0.00054 2.09107 A24 2.10399 0.00005 -0.00072 0.00075 0.00000 2.10400 A25 1.84684 0.00004 -0.00140 0.00196 0.00055 1.84739 A26 1.96522 0.00004 0.00032 -0.00045 -0.00012 1.96511 A27 1.75667 -0.00008 -0.00062 -0.00078 -0.00139 1.75528 A28 2.04085 0.00001 0.00167 0.00047 0.00213 2.04298 A29 1.75128 0.00001 0.00051 -0.00082 -0.00031 1.75096 A30 2.06637 -0.00003 -0.00084 -0.00033 -0.00119 2.06518 A31 1.87634 0.00000 0.00014 0.00015 0.00027 1.87661 A32 2.17383 0.00000 0.00075 0.00022 0.00092 2.17474 A33 2.22676 0.00001 -0.00059 -0.00004 -0.00067 2.22609 A34 1.87634 0.00000 0.00014 0.00015 0.00027 1.87661 A35 2.22676 0.00001 -0.00059 -0.00004 -0.00067 2.22609 A36 2.17383 0.00000 0.00075 0.00022 0.00092 2.17474 A37 1.84684 0.00004 -0.00140 0.00195 0.00055 1.84739 A38 1.96522 0.00004 0.00032 -0.00045 -0.00012 1.96511 A39 1.75667 -0.00008 -0.00062 -0.00077 -0.00139 1.75528 A40 2.04085 0.00001 0.00167 0.00047 0.00213 2.04298 A41 1.75128 0.00001 0.00051 -0.00082 -0.00031 1.75096 A42 2.06637 -0.00003 -0.00084 -0.00033 -0.00119 2.06518 A43 1.63512 -0.00006 0.00028 0.00005 0.00034 1.63546 A44 1.98881 0.00003 0.00004 -0.00004 -0.00002 1.98880 A45 1.96443 0.00006 0.00069 0.00040 0.00109 1.96553 A46 1.98881 0.00003 0.00004 -0.00004 -0.00002 1.98880 A47 1.96443 0.00006 0.00069 0.00040 0.00109 1.96553 A48 1.91092 -0.00010 -0.00139 -0.00062 -0.00201 1.90890 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12813 0.00008 0.00497 0.00499 0.00995 3.13807 D3 -3.12813 -0.00008 -0.00497 -0.00498 -0.00994 -3.13807 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.10894 0.00004 0.00647 0.01087 0.01735 3.12628 D6 -0.02486 -0.00002 0.00455 0.00999 0.01453 -0.01033 D7 -0.04528 0.00011 0.01112 0.01555 0.02667 -0.01862 D8 3.10410 0.00005 0.00920 0.01466 0.02385 3.12795 D9 0.04529 -0.00011 -0.01112 -0.01556 -0.02668 0.01861 D10 -3.10410 -0.00005 -0.00920 -0.01464 -0.02383 -3.12793 D11 -3.10894 -0.00004 -0.00647 -0.01088 -0.01735 -3.12629 D12 0.02486 0.00002 -0.00455 -0.00996 -0.01450 0.01036 D13 -2.22481 0.00014 0.01086 0.01591 0.02679 -2.19802 D14 -0.04274 0.00010 0.01050 0.01468 0.02518 -0.01756 D15 2.00070 0.00015 0.01063 0.01585 0.02647 2.02717 D16 0.92464 0.00008 0.00891 0.01499 0.02391 0.94856 D17 3.10671 0.00005 0.00855 0.01376 0.02230 3.12901 D18 -1.13304 0.00009 0.00868 0.01492 0.02360 -1.10944 D19 -2.12771 -0.00005 -0.00058 0.00086 0.00031 -2.12740 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 2.11743 -0.00007 -0.00071 0.00120 0.00052 2.11795 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12771 0.00005 0.00058 -0.00087 -0.00032 2.12739 D24 -2.03804 -0.00002 -0.00013 0.00033 0.00021 -2.03784 D25 2.03805 0.00002 0.00013 -0.00034 -0.00022 2.03783 D26 -2.11743 0.00007 0.00071 -0.00121 -0.00053 -2.11796 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.90993 -0.00001 -0.00014 -0.00033 -0.00039 2.90954 D29 0.66038 -0.00008 -0.00142 -0.00212 -0.00348 0.65690 D30 -1.55690 -0.00001 -0.00017 -0.00096 -0.00105 -1.55795 D31 0.89163 -0.00002 -0.00077 -0.00017 -0.00092 0.89070 D32 -1.35792 -0.00009 -0.00206 -0.00195 -0.00401 -1.36193 D33 2.70799 -0.00002 -0.00080 -0.00079 -0.00159 2.70640 D34 -1.17710 0.00004 -0.00012 0.00095 0.00083 -1.17628 D35 2.85654 -0.00003 -0.00140 -0.00083 -0.00226 2.85428 D36 0.63926 0.00004 -0.00015 0.00033 0.00017 0.63942 D37 0.04274 -0.00010 -0.01050 -0.01467 -0.02517 0.01757 D38 -3.10671 -0.00005 -0.00854 -0.01378 -0.02233 -3.12904 D39 2.22480 -0.00014 -0.01086 -0.01590 -0.02678 2.19803 D40 -0.92464 -0.00008 -0.00890 -0.01502 -0.02394 -0.94858 D41 -2.00070 -0.00015 -0.01063 -0.01584 -0.02646 -2.02716 D42 1.13304 -0.00009 -0.00868 -0.01495 -0.02362 1.10942 D43 1.17710 -0.00004 0.00012 -0.00095 -0.00082 1.17628 D44 -2.85654 0.00003 0.00140 0.00084 0.00226 -2.85427 D45 -0.63926 -0.00004 0.00015 -0.00032 -0.00016 -0.63942 D46 -0.89163 0.00002 0.00077 0.00017 0.00093 -0.89070 D47 1.35792 0.00009 0.00206 0.00196 0.00402 1.36193 D48 -2.70799 0.00002 0.00080 0.00080 0.00159 -2.70640 D49 -2.90993 0.00001 0.00014 0.00034 0.00040 -2.90953 D50 -0.66038 0.00008 0.00142 0.00213 0.00348 -0.65690 D51 1.55690 0.00001 0.00017 0.00097 0.00106 1.55796 D52 1.23781 -0.00011 -0.00012 -0.00114 -0.00127 1.23654 D53 -1.79140 -0.00012 -0.00197 -0.00402 -0.00596 -1.79736 D54 -2.84116 -0.00001 0.00035 0.00024 0.00058 -2.84058 D55 0.41282 -0.00002 -0.00150 -0.00264 -0.00411 0.40870 D56 -0.58250 -0.00003 0.00072 -0.00054 0.00018 -0.58232 D57 2.67148 -0.00004 -0.00112 -0.00342 -0.00451 2.66697 D58 -1.01837 0.00000 0.00030 -0.00068 -0.00035 -1.01872 D59 1.04595 0.00001 0.00051 -0.00071 -0.00019 1.04576 D60 -3.04803 -0.00006 -0.00079 -0.00126 -0.00205 -3.05007 D61 0.87417 0.00002 -0.00119 0.00096 -0.00021 0.87395 D62 2.93849 0.00003 -0.00098 0.00093 -0.00005 2.93844 D63 -1.15549 -0.00004 -0.00228 0.00038 -0.00191 -1.15740 D64 3.11627 0.00002 0.00085 0.00068 0.00154 3.11782 D65 -1.10259 0.00003 0.00105 0.00065 0.00171 -1.10088 D66 1.08662 -0.00003 -0.00025 0.00010 -0.00015 1.08647 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.02477 -0.00001 -0.00191 -0.00302 -0.00501 -3.02978 D69 3.02477 0.00001 0.00191 0.00302 0.00501 3.02977 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.23781 0.00011 0.00012 0.00114 0.00127 -1.23654 D72 2.84116 0.00001 -0.00035 -0.00024 -0.00058 2.84059 D73 0.58250 0.00003 -0.00072 0.00055 -0.00018 0.58232 D74 1.79140 0.00012 0.00197 0.00402 0.00596 1.79736 D75 -0.41282 0.00002 0.00150 0.00264 0.00411 -0.40870 D76 -2.67148 0.00004 0.00112 0.00342 0.00451 -2.66697 D77 1.01837 0.00000 -0.00030 0.00068 0.00035 1.01872 D78 -1.04595 -0.00001 -0.00051 0.00071 0.00019 -1.04576 D79 3.04803 0.00006 0.00079 0.00126 0.00204 3.05007 D80 -0.87417 -0.00002 0.00119 -0.00097 0.00021 -0.87396 D81 -2.93849 -0.00003 0.00098 -0.00094 0.00005 -2.93844 D82 1.15549 0.00004 0.00228 -0.00038 0.00191 1.15739 D83 -3.11627 -0.00002 -0.00085 -0.00068 -0.00155 -3.11782 D84 1.10259 -0.00003 -0.00105 -0.00065 -0.00171 1.10088 D85 -1.08662 0.00003 0.00025 -0.00010 0.00015 -1.08647 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.061696 0.001800 NO RMS Displacement 0.010810 0.001200 NO Predicted change in Energy=-2.498017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276120 0.671459 0.286752 2 1 0 -3.142971 1.245332 0.606569 3 6 0 -2.275655 -0.673044 0.286727 4 1 0 -3.142109 -1.247528 0.606523 5 6 0 -1.110770 -1.480364 -0.147708 6 6 0 0.164791 -0.780675 -0.597315 7 1 0 0.384970 -1.182303 -1.591720 8 6 0 0.164252 0.780810 -0.597286 9 1 0 0.384155 1.182626 -1.591676 10 6 0 -1.111796 1.479601 -0.147660 11 8 0 -1.179475 -2.701373 -0.137415 12 8 0 -1.181336 2.700562 -0.137300 13 6 0 1.364859 -1.127571 0.382606 14 6 0 2.627430 -0.669514 -0.328963 15 6 0 2.626966 0.671348 -0.328935 16 6 0 1.364076 1.128501 0.382651 17 1 0 1.337783 -2.161660 0.728640 18 1 0 3.325279 -1.330420 -0.832281 19 1 0 3.324357 1.332758 -0.832226 20 1 0 1.336282 2.162557 0.728725 21 6 0 1.211779 0.000391 1.428895 22 1 0 0.244429 0.000045 1.945598 23 1 0 2.017800 0.000656 2.167978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087679 0.000000 3 C 1.344502 2.129484 0.000000 4 H 2.129484 2.492861 1.087679 0.000000 5 C 2.485385 3.482556 1.482382 2.179315 0.000000 6 C 2.974611 4.061445 2.597863 3.550038 1.522751 7 H 3.747864 4.813757 3.296488 4.156539 2.100298 8 C 2.597863 3.550038 2.974611 4.061445 2.634523 9 H 3.296490 4.156541 3.747866 4.813759 3.378071 10 C 1.482382 2.179315 2.485385 3.482556 2.959965 11 O 3.571910 4.470494 2.344276 2.553242 1.222984 12 O 2.344276 2.553242 3.571911 4.470494 4.181535 13 C 4.062317 5.099153 3.670031 4.514121 2.556254 14 C 5.120753 6.151372 4.941592 5.873399 3.829423 15 C 4.941591 5.873397 5.120754 6.151373 4.316640 16 C 3.670028 4.514118 4.062315 5.099150 3.634876 17 H 4.613255 5.630244 3.932963 4.573836 2.688413 18 H 6.052720 7.109363 5.749329 6.626020 4.491064 19 H 5.749327 6.626017 6.052720 7.109364 5.296468 20 H 3.932958 4.573830 4.613250 5.630240 4.475162 21 C 3.730986 4.603253 3.730986 4.603253 3.173728 22 H 3.091235 3.849444 3.091234 3.849442 2.900019 23 H 4.735687 5.533604 4.735687 5.533603 4.164586 6 7 8 9 10 6 C 0.000000 7 H 1.094818 0.000000 8 C 1.561485 2.211657 0.000000 9 H 2.211657 2.364929 1.094818 0.000000 10 C 2.634523 3.378069 1.522751 2.100297 0.000000 11 O 2.389067 2.621081 3.760676 4.432298 4.181534 12 O 3.760676 4.432301 2.389067 2.621088 1.222984 13 C 1.587685 2.204800 2.458366 3.193209 3.634879 14 C 2.479710 2.624145 2.871008 3.171301 4.316639 15 C 2.871010 3.171307 2.479709 2.624142 3.829422 16 C 2.458367 3.193212 1.587685 2.204800 2.556255 17 H 2.245259 2.692780 3.434150 4.180613 4.475167 18 H 3.216537 3.040412 3.808492 3.942371 5.296466 19 H 3.808495 3.942379 3.216537 3.040409 4.491063 20 H 3.434150 4.180616 2.245259 2.692782 2.688413 21 C 2.410762 3.347610 2.410763 3.347610 3.173734 22 H 2.661254 3.732335 2.661256 3.732336 2.900028 23 H 3.419205 4.266246 3.419206 4.266245 4.164592 11 12 13 14 15 11 O 0.000000 12 O 5.401935 0.000000 13 C 3.036595 4.626880 0.000000 14 C 4.319453 5.089287 1.519946 0.000000 15 C 5.089294 4.319444 2.309830 1.340861 0.000000 16 C 4.626884 3.036585 2.256072 2.309830 1.519946 17 H 2.716234 5.544097 1.090785 2.237905 3.287308 18 H 4.759744 6.086164 2.315242 1.084951 2.179007 19 H 6.086171 4.759735 3.371746 2.179007 1.084951 20 H 5.544100 2.716220 3.308408 3.287308 2.237905 21 C 3.933313 3.933305 1.546109 2.354338 2.354338 22 H 3.696500 3.696493 2.229311 3.361641 3.361641 23 H 4.778950 4.778940 2.210607 2.656217 2.656216 16 17 18 19 20 16 C 0.000000 17 H 3.308408 0.000000 18 H 3.371746 2.660372 0.000000 19 H 2.315242 4.312046 2.663178 0.000000 20 H 1.090785 4.324218 4.312046 2.660372 0.000000 21 C 1.546109 2.276115 3.369104 3.369103 2.276115 22 H 2.229311 2.710974 4.356419 4.356419 2.710974 23 H 2.210607 2.685094 3.533103 3.533102 2.685094 21 22 23 21 C 0.000000 22 H 1.096698 0.000000 23 H 1.093578 1.787260 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318104 0.672258 0.227863 2 1 0 -3.187658 1.246440 0.539690 3 6 0 -2.318107 -0.672245 0.227866 4 1 0 -3.187665 -1.246421 0.539694 5 6 0 -1.149560 -1.479980 -0.195829 6 6 0 0.130324 -0.780744 -0.633704 7 1 0 0.359494 -1.182469 -1.626036 8 6 0 0.130329 0.780740 -0.633707 9 1 0 0.359504 1.182460 -1.626040 10 6 0 -1.149554 1.479985 -0.195841 11 8 0 -1.218782 -2.700965 -0.186147 12 8 0 -1.218761 2.700970 -0.186142 13 6 0 1.321212 -1.128039 0.357213 14 6 0 2.590431 -0.670436 -0.342729 15 6 0 2.590434 0.670425 -0.342728 16 6 0 1.321216 1.128033 0.357212 17 1 0 1.290596 -2.162112 0.703001 18 1 0 3.292646 -1.331596 -0.839599 19 1 0 3.292652 1.331583 -0.839598 20 1 0 1.290602 2.162106 0.702998 21 6 0 1.158914 -0.000002 1.402031 22 1 0 0.186856 0.000000 1.909821 23 1 0 1.958108 -0.000003 2.148492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1734241 0.9422234 0.5952210 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.7924022052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000001 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.576760724 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 -0.000213415 -0.000007970 0.000002620 2 1 0.000082177 -0.000023968 -0.000051840 3 6 -0.000212870 0.000007808 0.000004062 4 1 0.000082214 0.000024021 -0.000051680 5 6 0.000107605 -0.000339992 -0.000106566 6 6 0.000226172 -0.000173281 0.000095285 7 1 -0.000114331 0.000121156 0.000187155 8 6 0.000225483 0.000173468 0.000094639 9 1 -0.000113980 -0.000121424 0.000186991 10 6 0.000108859 0.000340102 -0.000102405 11 8 -0.000061700 0.000032249 0.000148286 12 8 -0.000062252 -0.000032257 0.000146851 13 6 -0.000124905 0.000063100 -0.000254755 14 6 -0.000008961 0.000538740 0.000173432 15 6 -0.000008759 -0.000538854 0.000173101 16 6 -0.000124855 -0.000062976 -0.000254506 17 1 0.000020711 0.000046406 -0.000067812 18 1 0.000119708 -0.000195792 -0.000104157 19 1 0.000119558 0.000195867 -0.000104178 20 1 0.000020708 -0.000046441 -0.000067816 21 6 0.000086910 0.000000070 -0.000031733 22 1 -0.000112910 -0.000000037 0.000040240 23 1 -0.000041166 0.000000005 -0.000055215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538854 RMS 0.000158122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302753 RMS 0.000076260 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.66D-05 DEPred=-2.50D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.1352D-01 3.2191D-01 Trust test= 1.46D+00 RLast= 1.07D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00192 0.00440 0.00680 0.01034 0.01457 Eigenvalues --- 0.01594 0.01675 0.01685 0.01790 0.02244 Eigenvalues --- 0.02953 0.02981 0.03378 0.03571 0.04178 Eigenvalues --- 0.04199 0.04517 0.04678 0.04990 0.05349 Eigenvalues --- 0.05446 0.05701 0.06554 0.06720 0.07472 Eigenvalues --- 0.09176 0.09869 0.11082 0.11664 0.13948 Eigenvalues --- 0.15706 0.16000 0.16004 0.16651 0.19443 Eigenvalues --- 0.21956 0.22214 0.22501 0.23165 0.25000 Eigenvalues --- 0.25035 0.25183 0.25649 0.26543 0.28590 Eigenvalues --- 0.30066 0.30423 0.31839 0.31891 0.32491 Eigenvalues --- 0.33620 0.34017 0.34184 0.34205 0.34322 Eigenvalues --- 0.34344 0.35333 0.37082 0.41812 0.52231 Eigenvalues --- 0.58597 0.95837 0.98922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.52719210D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21514 -1.70051 0.38810 0.03799 0.05929 Iteration 1 RMS(Cart)= 0.01365596 RMS(Int)= 0.00012681 Iteration 2 RMS(Cart)= 0.00017455 RMS(Int)= 0.00004916 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05541 -0.00009 -0.00003 0.00003 0.00000 2.05541 R2 2.54074 0.00009 -0.00006 -0.00001 -0.00003 2.54071 R3 2.80130 0.00016 -0.00051 0.00080 0.00032 2.80161 R4 2.05541 -0.00009 -0.00003 0.00003 0.00000 2.05541 R5 2.80130 0.00016 -0.00051 0.00080 0.00032 2.80161 R6 2.87758 0.00015 -0.00002 0.00054 0.00049 2.87808 R7 2.31110 -0.00003 -0.00007 -0.00009 -0.00016 2.31094 R8 2.06891 -0.00024 -0.00026 0.00068 0.00042 2.06932 R9 2.95078 0.00015 -0.00203 0.00152 -0.00057 2.95021 R10 3.00029 -0.00021 0.00041 -0.00156 -0.00115 2.99914 R11 2.06891 -0.00024 -0.00026 0.00068 0.00042 2.06933 R12 2.87758 0.00015 -0.00002 0.00054 0.00049 2.87808 R13 3.00029 -0.00021 0.00041 -0.00156 -0.00115 2.99914 R14 2.31110 -0.00003 -0.00007 -0.00009 -0.00016 2.31094 R15 2.87228 0.00007 -0.00085 0.00082 -0.00002 2.87226 R16 2.06129 -0.00007 -0.00039 0.00012 -0.00026 2.06102 R17 2.92172 -0.00006 0.00004 0.00055 0.00057 2.92230 R18 2.53386 -0.00030 0.00009 -0.00021 -0.00009 2.53377 R19 2.05026 0.00024 -0.00055 0.00070 0.00016 2.05042 R20 2.87228 0.00007 -0.00086 0.00083 -0.00002 2.87226 R21 2.05026 0.00024 -0.00055 0.00070 0.00016 2.05042 R22 2.06129 -0.00007 -0.00039 0.00012 -0.00026 2.06102 R23 2.92172 -0.00006 0.00004 0.00055 0.00057 2.92230 R24 2.07246 0.00012 0.00033 0.00035 0.00068 2.07314 R25 2.06656 -0.00007 0.00017 -0.00020 -0.00003 2.06654 A1 2.12692 0.00000 -0.00024 0.00001 -0.00017 2.12674 A2 2.00921 -0.00006 -0.00017 -0.00022 -0.00032 2.00889 A3 2.14705 0.00005 0.00043 0.00022 0.00049 2.14754 A4 2.12692 0.00000 -0.00024 0.00001 -0.00017 2.12674 A5 2.14705 0.00005 0.00043 0.00022 0.00049 2.14754 A6 2.00921 -0.00006 -0.00017 -0.00022 -0.00032 2.00889 A7 2.08811 -0.00010 -0.00073 -0.00008 -0.00094 2.08716 A8 2.09107 -0.00008 0.00012 -0.00042 -0.00011 2.09097 A9 2.10400 0.00018 0.00037 0.00050 0.00106 2.10506 A10 1.84220 -0.00004 -0.00040 -0.00048 -0.00084 1.84135 A11 2.04789 0.00004 0.00068 -0.00003 0.00053 2.04842 A12 1.92893 0.00005 0.00038 0.00079 0.00125 1.93018 A13 1.94650 -0.00002 -0.00119 -0.00027 -0.00143 1.94508 A14 1.90544 0.00000 0.00009 0.00023 0.00029 1.90573 A15 1.79132 -0.00003 0.00045 -0.00016 0.00029 1.79162 A16 1.94650 -0.00002 -0.00119 -0.00027 -0.00143 1.94507 A17 2.04789 0.00004 0.00068 -0.00003 0.00053 2.04842 A18 1.79132 -0.00003 0.00045 -0.00016 0.00029 1.79161 A19 1.84220 -0.00004 -0.00040 -0.00047 -0.00083 1.84136 A20 1.90544 0.00000 0.00009 0.00023 0.00030 1.90573 A21 1.92894 0.00005 0.00038 0.00078 0.00124 1.93017 A22 2.08811 -0.00010 -0.00073 -0.00008 -0.00094 2.08716 A23 2.09107 -0.00008 0.00012 -0.00042 -0.00011 2.09097 A24 2.10400 0.00018 0.00037 0.00050 0.00106 2.10506 A25 1.84739 0.00013 0.00152 0.00025 0.00175 1.84914 A26 1.96511 -0.00005 -0.00080 -0.00012 -0.00091 1.96420 A27 1.75528 -0.00002 -0.00116 -0.00069 -0.00185 1.75343 A28 2.04298 -0.00003 0.00147 -0.00077 0.00073 2.04371 A29 1.75096 -0.00003 -0.00069 0.00096 0.00028 1.75125 A30 2.06518 0.00003 -0.00049 0.00045 -0.00006 2.06512 A31 1.87661 0.00002 0.00022 -0.00008 0.00013 1.87674 A32 2.17474 -0.00007 0.00104 -0.00075 0.00033 2.17507 A33 2.22609 0.00005 -0.00102 0.00065 -0.00034 2.22575 A34 1.87661 0.00002 0.00022 -0.00007 0.00014 1.87675 A35 2.22609 0.00005 -0.00102 0.00065 -0.00034 2.22575 A36 2.17474 -0.00007 0.00104 -0.00075 0.00033 2.17507 A37 1.84739 0.00013 0.00152 0.00026 0.00176 1.84915 A38 1.96511 -0.00005 -0.00079 -0.00012 -0.00091 1.96420 A39 1.75528 -0.00002 -0.00115 -0.00070 -0.00186 1.75342 A40 2.04298 -0.00003 0.00147 -0.00077 0.00073 2.04371 A41 1.75096 -0.00003 -0.00069 0.00097 0.00029 1.75125 A42 2.06518 0.00003 -0.00049 0.00045 -0.00006 2.06512 A43 1.63546 -0.00002 0.00035 -0.00046 -0.00010 1.63537 A44 1.98880 0.00002 -0.00020 0.00005 -0.00016 1.98864 A45 1.96553 -0.00002 0.00059 -0.00001 0.00058 1.96611 A46 1.98880 0.00002 -0.00020 0.00005 -0.00016 1.98864 A47 1.96553 -0.00002 0.00059 -0.00001 0.00058 1.96611 A48 1.90890 0.00000 -0.00089 0.00027 -0.00061 1.90829 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 3.13807 0.00002 0.00807 0.00177 0.00984 -3.13527 D3 -3.13807 -0.00002 -0.00806 -0.00183 -0.00989 3.13523 D4 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00004 D5 3.12628 0.00003 0.01702 0.00553 0.02255 -3.13435 D6 -0.01033 0.00003 0.01504 0.00472 0.01976 0.00943 D7 -0.01862 0.00005 0.02459 0.00724 0.03182 0.01320 D8 3.12795 0.00004 0.02260 0.00643 0.02903 -3.12620 D9 0.01861 -0.00005 -0.02460 -0.00714 -0.03173 -0.01313 D10 -3.12793 -0.00004 -0.02257 -0.00664 -0.02921 3.12605 D11 -3.12629 -0.00003 -0.01703 -0.00547 -0.02250 3.13440 D12 0.01036 -0.00003 -0.01500 -0.00497 -0.01997 -0.00961 D13 -2.19802 0.00007 0.02464 0.00751 0.03217 -2.16585 D14 -0.01756 0.00004 0.02322 0.00674 0.02995 0.01239 D15 2.02717 0.00007 0.02457 0.00711 0.03167 2.05884 D16 0.94856 0.00007 0.02260 0.00701 0.02963 0.97818 D17 3.12901 0.00004 0.02117 0.00624 0.02741 -3.12676 D18 -1.10944 0.00006 0.02252 0.00662 0.02912 -1.08032 D19 -2.12740 0.00004 0.00102 0.00094 0.00199 -2.12541 D20 0.00000 0.00000 -0.00001 0.00005 0.00004 0.00003 D21 2.11795 0.00006 0.00120 0.00089 0.00212 2.12008 D22 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 D23 2.12739 -0.00004 -0.00103 -0.00087 -0.00192 2.12547 D24 -2.03784 0.00002 0.00018 -0.00002 0.00016 -2.03767 D25 2.03783 -0.00002 -0.00019 0.00008 -0.00011 2.03772 D26 -2.11796 -0.00006 -0.00121 -0.00081 -0.00206 -2.12002 D27 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 D28 2.90954 0.00000 -0.00033 -0.00038 -0.00062 2.90892 D29 0.65690 -0.00002 -0.00285 0.00051 -0.00227 0.65464 D30 -1.55795 -0.00001 -0.00106 0.00049 -0.00049 -1.55844 D31 0.89070 0.00002 -0.00012 -0.00037 -0.00047 0.89023 D32 -1.36193 0.00000 -0.00264 0.00052 -0.00212 -1.36405 D33 2.70640 0.00001 -0.00085 0.00050 -0.00034 2.70606 D34 -1.17628 0.00006 0.00097 -0.00008 0.00088 -1.17539 D35 2.85428 0.00004 -0.00155 0.00081 -0.00076 2.85351 D36 0.63942 0.00005 0.00025 0.00079 0.00102 0.64044 D37 0.01757 -0.00004 -0.02320 -0.00683 -0.03003 -0.01246 D38 -3.12904 -0.00004 -0.02121 -0.00602 -0.02722 3.12692 D39 2.19803 -0.00007 -0.02463 -0.00760 -0.03224 2.16578 D40 -0.94858 -0.00007 -0.02263 -0.00679 -0.02944 -0.97802 D41 -2.02716 -0.00007 -0.02455 -0.00720 -0.03174 -2.05890 D42 1.10942 -0.00006 -0.02256 -0.00639 -0.02893 1.08049 D43 1.17628 -0.00006 -0.00096 0.00003 -0.00092 1.17536 D44 -2.85427 -0.00004 0.00156 -0.00085 0.00073 -2.85354 D45 -0.63942 -0.00005 -0.00024 -0.00084 -0.00106 -0.64048 D46 -0.89070 -0.00002 0.00013 0.00032 0.00044 -0.89026 D47 1.36193 0.00000 0.00265 -0.00055 0.00209 1.36403 D48 -2.70640 -0.00001 0.00085 -0.00054 0.00030 -2.70609 D49 -2.90953 0.00000 0.00034 0.00032 0.00058 -2.90896 D50 -0.65690 0.00002 0.00286 -0.00056 0.00223 -0.65467 D51 1.55796 0.00001 0.00107 -0.00055 0.00044 1.55840 D52 1.23654 -0.00003 -0.00125 0.00009 -0.00116 1.23538 D53 -1.79736 -0.00001 -0.00394 0.00171 -0.00226 -1.79962 D54 -2.84058 -0.00001 0.00004 -0.00042 -0.00036 -2.84094 D55 0.40870 0.00000 -0.00265 0.00120 -0.00146 0.40724 D56 -0.58232 -0.00003 -0.00017 0.00044 0.00027 -0.58205 D57 2.66697 -0.00001 -0.00286 0.00206 -0.00083 2.66614 D58 -1.01872 -0.00009 -0.00067 -0.00142 -0.00207 -1.02079 D59 1.04576 -0.00007 -0.00078 -0.00160 -0.00236 1.04340 D60 -3.05007 -0.00006 -0.00167 -0.00118 -0.00284 -3.05291 D61 0.87395 0.00003 0.00046 -0.00109 -0.00063 0.87332 D62 2.93844 0.00005 0.00035 -0.00126 -0.00092 2.93752 D63 -1.15740 0.00006 -0.00054 -0.00085 -0.00140 -1.15880 D64 3.11782 -0.00003 0.00151 -0.00100 0.00052 3.11834 D65 -1.10088 -0.00001 0.00140 -0.00117 0.00024 -1.10065 D66 1.08647 0.00000 0.00051 -0.00076 -0.00024 1.08622 D67 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D68 -3.02978 0.00003 -0.00305 0.00179 -0.00120 -3.03098 D69 3.02977 -0.00003 0.00304 -0.00177 0.00122 3.03099 D70 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.23654 0.00003 0.00125 -0.00012 0.00113 -1.23540 D72 2.84059 0.00001 -0.00003 0.00039 0.00033 2.84092 D73 0.58232 0.00003 0.00018 -0.00047 -0.00030 0.58202 D74 1.79736 0.00001 0.00394 -0.00171 0.00226 1.79962 D75 -0.40870 0.00000 0.00265 -0.00121 0.00145 -0.40725 D76 -2.66697 0.00001 0.00287 -0.00207 0.00082 -2.66614 D77 1.01872 0.00009 0.00067 0.00144 0.00208 1.02080 D78 -1.04576 0.00007 0.00077 0.00161 0.00237 -1.04339 D79 3.05007 0.00006 0.00166 0.00120 0.00285 3.05292 D80 -0.87396 -0.00003 -0.00046 0.00110 0.00064 -0.87332 D81 -2.93844 -0.00005 -0.00035 0.00127 0.00093 -2.93751 D82 1.15739 -0.00006 0.00054 0.00086 0.00141 1.15880 D83 -3.11782 0.00003 -0.00151 0.00100 -0.00052 -3.11834 D84 1.10088 0.00001 -0.00140 0.00118 -0.00023 1.10065 D85 -1.08647 0.00000 -0.00051 0.00076 0.00025 -1.08622 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.077293 0.001800 NO RMS Displacement 0.013665 0.001200 NO Predicted change in Energy=-1.237685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286362 0.671443 0.268837 2 1 0 -3.158531 1.245148 0.574168 3 6 0 -2.285894 -0.673044 0.268797 4 1 0 -3.157661 -1.247375 0.574099 5 6 0 -1.110123 -1.481049 -0.134496 6 6 0 0.163267 -0.780515 -0.589795 7 1 0 0.377170 -1.180759 -1.586370 8 6 0 0.162723 0.780670 -0.589748 9 1 0 0.376327 1.181120 -1.586305 10 6 0 -1.111139 1.480290 -0.134364 11 8 0 -1.169682 -2.701906 -0.096513 12 8 0 -1.171604 2.701106 -0.096467 13 6 0 1.369244 -1.127740 0.381734 14 6 0 2.628548 -0.669502 -0.335465 15 6 0 2.628086 0.671313 -0.335452 16 6 0 1.368479 1.128674 0.381776 17 1 0 1.342977 -2.161700 0.727775 18 1 0 3.324971 -1.330172 -0.841239 19 1 0 3.324057 1.332472 -0.841211 20 1 0 1.341516 2.162602 0.727857 21 6 0 1.220111 0.000397 1.428854 22 1 0 0.254254 0.000060 1.949100 23 1 0 2.028245 0.000658 2.165604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087678 0.000000 3 C 1.344486 2.129368 0.000000 4 H 2.129368 2.492523 1.087678 0.000000 5 C 2.485847 3.482862 1.482550 2.179248 0.000000 6 C 2.974241 4.061091 2.597521 3.549813 1.523012 7 H 3.737224 4.801472 3.285016 4.143320 2.100037 8 C 2.597521 3.549812 2.974241 4.061091 2.634913 9 H 3.285001 4.143303 3.737211 4.801459 3.377044 10 C 1.482550 2.179248 2.485847 3.482862 2.961339 11 O 3.572106 4.470411 2.344283 2.552929 1.222899 12 O 2.344283 2.552928 3.572106 4.470412 4.182779 13 C 4.075937 5.115504 3.685042 4.532570 2.557065 14 C 5.130268 6.163084 4.951452 5.885700 3.831013 15 C 4.951461 5.885715 5.130264 6.163077 4.318246 16 C 3.685062 4.532593 4.075953 5.115519 3.636022 17 H 4.627032 5.647458 3.949109 4.595144 2.687842 18 H 6.060181 7.118389 5.757240 6.635855 4.493586 19 H 5.757254 6.635878 6.060178 7.118384 5.298802 20 H 3.949146 4.595189 4.627064 5.647493 4.475531 21 C 3.753837 4.631674 3.753841 4.631677 3.173127 22 H 3.119097 3.884300 3.119109 3.884313 2.897685 23 H 4.760621 5.566335 4.760625 5.566336 4.163565 6 7 8 9 10 6 C 0.000000 7 H 1.095039 0.000000 8 C 1.561185 2.210531 0.000000 9 H 2.210529 2.361879 1.095040 0.000000 10 C 2.634913 3.377065 1.523012 2.100045 0.000000 11 O 2.389942 2.631789 3.761239 4.437062 4.182778 12 O 3.761241 4.437047 2.389943 2.631741 1.222899 13 C 1.587078 2.204644 2.457946 3.192162 3.635998 14 C 2.480851 2.625804 2.871925 3.172050 4.318253 15 C 2.871903 3.172000 2.480855 2.625825 3.831016 16 C 2.457944 3.192142 1.587077 2.204645 2.557057 17 H 2.243965 2.692637 3.433134 4.178974 4.475496 18 H 3.218963 3.044187 3.810344 3.944137 5.298816 19 H 3.810317 3.944075 3.218968 3.044205 4.493601 20 H 3.433135 4.178956 2.243963 2.692627 2.687841 21 C 2.408669 3.346229 2.408661 3.346230 3.173083 22 H 2.657736 3.729476 2.657720 3.729462 2.897620 23 H 3.417689 4.266040 3.417683 4.266045 4.163520 11 12 13 14 15 11 O 0.000000 12 O 5.403012 0.000000 13 C 3.025370 4.620026 0.000000 14 C 4.314431 5.085201 1.519935 0.000000 15 C 5.085149 4.314489 2.309898 1.340814 0.000000 16 C 4.619996 3.025439 2.256413 2.309901 1.519936 17 H 2.699023 5.536187 1.090646 2.238264 3.287540 18 H 4.757960 6.084824 2.315494 1.085034 2.178855 19 H 6.084773 4.758022 3.371873 2.178855 1.085034 20 H 5.536167 2.699123 3.308613 3.287540 2.238266 21 C 3.916669 3.916724 1.546413 2.354842 2.354845 22 H 3.675969 3.676011 2.229747 3.362264 3.362266 23 H 4.758967 4.759036 2.211279 2.657973 2.657981 16 17 18 19 20 16 C 0.000000 17 H 3.308614 0.000000 18 H 3.371877 2.661118 0.000000 19 H 2.315495 4.312265 2.662644 0.000000 20 H 1.090646 4.324303 4.312266 2.661121 0.000000 21 C 1.546413 2.276241 3.369596 3.369600 2.276239 22 H 2.229746 2.711118 4.357157 4.357160 2.711118 23 H 2.211278 2.685654 3.534644 3.534656 2.685650 21 22 23 21 C 0.000000 22 H 1.097058 0.000000 23 H 1.093564 1.787154 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329855 0.672197 0.199691 2 1 0 -3.205170 1.246193 0.495320 3 6 0 -2.329828 -0.672290 0.199672 4 1 0 -3.205118 -1.246330 0.495291 5 6 0 -1.149921 -1.480687 -0.190543 6 6 0 0.128671 -0.780579 -0.631695 7 1 0 0.353485 -1.180908 -1.625831 8 6 0 0.128640 0.780607 -0.631673 9 1 0 0.353417 1.180971 -1.625804 10 6 0 -1.149966 1.480652 -0.190457 11 8 0 -1.210299 -2.701524 -0.153209 12 8 0 -1.210446 2.701488 -0.153248 13 6 0 1.323682 -1.128184 0.353157 14 6 0 2.591015 -0.670371 -0.350033 15 6 0 2.590994 0.670443 -0.350041 16 6 0 1.323658 1.128229 0.353163 17 1 0 1.293238 -2.162131 0.698897 18 1 0 3.292790 -1.331278 -0.848043 19 1 0 3.292750 1.331366 -0.848056 20 1 0 1.293197 2.162172 0.698912 21 6 0 1.163312 0.000018 1.398544 22 1 0 0.191744 0.000006 1.908043 23 1 0 1.963224 0.000024 2.144214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1755612 0.9416078 0.5942382 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.7273701654 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000103 -0.000011 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.576780577 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 -0.000138647 0.000074568 0.000054635 2 1 0.000074008 -0.000032059 -0.000038484 3 6 -0.000142504 -0.000074882 0.000043936 4 1 0.000073537 0.000032131 -0.000039675 5 6 -0.000000510 -0.000078919 -0.000108072 6 6 0.000378515 -0.000470658 0.000013413 7 1 -0.000141854 0.000088294 0.000187851 8 6 0.000382111 0.000470486 0.000018078 9 1 -0.000143807 -0.000087046 0.000189085 10 6 -0.000011260 0.000079564 -0.000138635 11 8 -0.000038232 0.000001611 0.000047811 12 8 -0.000033952 -0.000002305 0.000058287 13 6 -0.000371050 0.000180898 -0.000133834 14 6 -0.000009719 0.000497032 0.000161204 15 6 -0.000007988 -0.000496258 0.000163550 16 6 -0.000370963 -0.000182722 -0.000135637 17 1 0.000057281 0.000004549 -0.000040334 18 1 0.000066165 -0.000187116 -0.000080429 19 1 0.000066102 0.000187262 -0.000080182 20 1 0.000057552 -0.000004073 -0.000040344 21 6 0.000263716 -0.000000199 0.000033699 22 1 -0.000017662 -0.000000029 -0.000065271 23 1 0.000009161 -0.000000130 -0.000070649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497032 RMS 0.000174008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275717 RMS 0.000066015 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.99D-05 DEPred=-1.24D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 7.1352D-01 3.8726D-01 Trust test= 1.60D+00 RLast= 1.29D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00440 0.00680 0.01035 0.01456 Eigenvalues --- 0.01602 0.01678 0.01685 0.01790 0.02244 Eigenvalues --- 0.02939 0.02985 0.03383 0.03565 0.04195 Eigenvalues --- 0.04258 0.04551 0.04679 0.05012 0.05350 Eigenvalues --- 0.05442 0.05746 0.06570 0.06723 0.07508 Eigenvalues --- 0.09185 0.09683 0.11082 0.11685 0.13899 Eigenvalues --- 0.15713 0.16000 0.16016 0.16669 0.19767 Eigenvalues --- 0.21978 0.22293 0.22488 0.23161 0.25000 Eigenvalues --- 0.25035 0.25129 0.25808 0.26544 0.28618 Eigenvalues --- 0.30066 0.30402 0.31851 0.31891 0.32491 Eigenvalues --- 0.33669 0.34018 0.34184 0.34254 0.34322 Eigenvalues --- 0.34374 0.35319 0.37082 0.41530 0.52129 Eigenvalues --- 0.58545 0.95883 0.98922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.33254294D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36304 -0.40134 -0.00249 0.03659 0.00420 Iteration 1 RMS(Cart)= 0.00572850 RMS(Int)= 0.00002375 Iteration 2 RMS(Cart)= 0.00002837 RMS(Int)= 0.00001464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05541 -0.00009 -0.00012 -0.00003 -0.00015 2.05527 R2 2.54071 0.00008 0.00013 -0.00014 0.00000 2.54072 R3 2.80161 0.00008 0.00008 0.00019 0.00028 2.80189 R4 2.05541 -0.00009 -0.00012 -0.00003 -0.00015 2.05527 R5 2.80161 0.00008 0.00008 0.00019 0.00027 2.80189 R6 2.87808 0.00009 0.00028 0.00006 0.00034 2.87841 R7 2.31094 0.00000 0.00004 -0.00016 -0.00012 2.31083 R8 2.06932 -0.00023 -0.00021 -0.00003 -0.00024 2.06909 R9 2.95021 0.00028 0.00001 0.00072 0.00071 2.95092 R10 2.99914 -0.00022 -0.00039 -0.00094 -0.00133 2.99781 R11 2.06933 -0.00023 -0.00021 -0.00003 -0.00024 2.06908 R12 2.87808 0.00009 0.00028 0.00006 0.00033 2.87841 R13 2.99914 -0.00022 -0.00039 -0.00093 -0.00132 2.99782 R14 2.31094 0.00000 0.00004 -0.00016 -0.00012 2.31083 R15 2.87226 0.00002 -0.00008 0.00017 0.00009 2.87235 R16 2.06102 -0.00002 -0.00012 0.00004 -0.00007 2.06095 R17 2.92230 -0.00011 0.00000 -0.00002 -0.00002 2.92228 R18 2.53377 -0.00027 -0.00016 -0.00017 -0.00032 2.53345 R19 2.05042 0.00019 0.00029 0.00007 0.00036 2.05077 R20 2.87226 0.00002 -0.00008 0.00016 0.00008 2.87235 R21 2.05042 0.00019 0.00029 0.00007 0.00036 2.05077 R22 2.06102 -0.00002 -0.00012 0.00005 -0.00007 2.06095 R23 2.92230 -0.00011 0.00000 -0.00001 -0.00002 2.92228 R24 2.07314 -0.00001 0.00025 -0.00018 0.00007 2.07320 R25 2.06654 -0.00004 -0.00008 0.00003 -0.00005 2.06648 A1 2.12674 0.00001 -0.00010 0.00013 0.00005 2.12679 A2 2.00889 -0.00003 -0.00006 -0.00016 -0.00020 2.00869 A3 2.14754 0.00002 0.00014 0.00004 0.00013 2.14766 A4 2.12674 0.00001 -0.00010 0.00013 0.00005 2.12679 A5 2.14754 0.00002 0.00014 0.00003 0.00012 2.14766 A6 2.00889 -0.00003 -0.00006 -0.00016 -0.00020 2.00869 A7 2.08716 0.00000 -0.00028 0.00005 -0.00029 2.08687 A8 2.09097 -0.00006 -0.00012 -0.00010 -0.00018 2.09079 A9 2.10506 0.00006 0.00037 0.00005 0.00047 2.10553 A10 1.84135 -0.00005 -0.00047 -0.00053 -0.00099 1.84037 A11 2.04842 -0.00002 0.00012 -0.00011 -0.00002 2.04839 A12 1.93018 0.00010 0.00055 0.00066 0.00124 1.93142 A13 1.94508 0.00001 -0.00027 -0.00055 -0.00082 1.94426 A14 1.90573 0.00002 0.00009 0.00073 0.00081 1.90654 A15 1.79162 -0.00005 0.00002 -0.00007 -0.00005 1.79156 A16 1.94507 0.00002 -0.00027 -0.00054 -0.00080 1.94427 A17 2.04842 -0.00002 0.00012 -0.00011 -0.00002 2.04839 A18 1.79161 -0.00006 0.00002 -0.00007 -0.00004 1.79157 A19 1.84136 -0.00005 -0.00046 -0.00059 -0.00104 1.84033 A20 1.90573 0.00002 0.00009 0.00072 0.00080 1.90653 A21 1.93017 0.00010 0.00055 0.00071 0.00128 1.93145 A22 2.08716 0.00000 -0.00028 0.00005 -0.00029 2.08687 A23 2.09097 -0.00006 -0.00012 -0.00010 -0.00017 2.09079 A24 2.10506 0.00006 0.00037 0.00005 0.00047 2.10552 A25 1.84914 0.00005 0.00064 0.00014 0.00077 1.84991 A26 1.96420 -0.00004 -0.00044 0.00039 -0.00004 1.96416 A27 1.75343 0.00007 -0.00057 0.00106 0.00049 1.75392 A28 2.04371 -0.00002 0.00013 -0.00049 -0.00035 2.04336 A29 1.75125 -0.00007 0.00011 -0.00094 -0.00083 1.75042 A30 2.06512 0.00001 0.00014 -0.00004 0.00010 2.06522 A31 1.87674 0.00002 0.00003 0.00000 0.00003 1.87677 A32 2.17507 -0.00010 0.00017 -0.00073 -0.00056 2.17451 A33 2.22575 0.00008 -0.00023 0.00078 0.00056 2.22630 A34 1.87675 0.00002 0.00003 -0.00001 0.00001 1.87676 A35 2.22575 0.00008 -0.00023 0.00078 0.00056 2.22630 A36 2.17507 -0.00010 0.00017 -0.00073 -0.00056 2.17451 A37 1.84915 0.00005 0.00064 0.00011 0.00075 1.84989 A38 1.96420 -0.00004 -0.00044 0.00040 -0.00004 1.96416 A39 1.75342 0.00007 -0.00057 0.00110 0.00052 1.75394 A40 2.04371 -0.00002 0.00013 -0.00049 -0.00036 2.04336 A41 1.75125 -0.00007 0.00011 -0.00095 -0.00085 1.75040 A42 2.06512 0.00001 0.00014 -0.00004 0.00010 2.06522 A43 1.63537 0.00001 -0.00003 -0.00004 -0.00006 1.63530 A44 1.98864 -0.00003 -0.00010 -0.00025 -0.00035 1.98829 A45 1.96611 0.00000 0.00008 0.00012 0.00020 1.96631 A46 1.98864 -0.00003 -0.00010 -0.00024 -0.00035 1.98829 A47 1.96611 0.00000 0.00008 0.00012 0.00020 1.96631 A48 1.90829 0.00004 0.00005 0.00024 0.00029 1.90858 D1 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D2 -3.13527 0.00000 0.00289 0.00085 0.00374 -3.13153 D3 3.13523 0.00001 -0.00291 -0.00061 -0.00352 3.13171 D4 -0.00004 0.00000 -0.00002 0.00020 0.00019 0.00015 D5 -3.13435 0.00001 0.00751 0.00114 0.00864 -3.12571 D6 0.00943 0.00002 0.00645 0.00169 0.00815 0.01758 D7 0.01320 0.00000 0.01023 0.00174 0.01197 0.02517 D8 -3.12620 0.00001 0.00918 0.00230 0.01148 -3.11472 D9 -0.01313 -0.00001 -0.01020 -0.00213 -0.01234 -0.02546 D10 3.12605 -0.00001 -0.00925 -0.00147 -0.01072 3.11532 D11 3.13440 -0.00001 -0.00749 -0.00137 -0.00886 3.12554 D12 -0.00961 -0.00001 -0.00653 -0.00071 -0.00724 -0.01686 D13 -2.16585 0.00004 0.01029 0.00325 0.01355 -2.15230 D14 0.01239 0.00001 0.00963 0.00201 0.01164 0.02403 D15 2.05884 0.00000 0.01017 0.00235 0.01252 2.07136 D16 0.97818 0.00004 0.00933 0.00259 0.01192 0.99010 D17 -3.12676 0.00001 0.00867 0.00135 0.01001 -3.11675 D18 -1.08032 0.00000 0.00921 0.00169 0.01089 -1.06943 D19 -2.12541 0.00007 0.00079 0.00116 0.00196 -2.12346 D20 0.00003 0.00000 0.00001 -0.00018 -0.00017 -0.00013 D21 2.12008 0.00007 0.00079 0.00061 0.00141 2.12149 D22 0.00002 0.00000 0.00001 -0.00012 -0.00011 -0.00009 D23 2.12547 -0.00007 -0.00076 -0.00146 -0.00223 2.12324 D24 -2.03767 0.00000 0.00002 -0.00067 -0.00065 -2.03833 D25 2.03772 0.00000 0.00000 0.00044 0.00044 2.03815 D26 -2.12002 -0.00007 -0.00077 -0.00090 -0.00169 -2.12171 D27 0.00002 0.00000 0.00001 -0.00012 -0.00011 -0.00009 D28 2.90892 0.00002 -0.00020 -0.00009 -0.00026 2.90866 D29 0.65464 0.00003 -0.00055 0.00016 -0.00037 0.65427 D30 -1.55844 -0.00002 -0.00011 -0.00070 -0.00078 -1.55922 D31 0.89023 0.00002 0.00000 -0.00025 -0.00024 0.88998 D32 -1.36405 0.00003 -0.00035 0.00000 -0.00035 -1.36440 D33 2.70606 -0.00002 0.00009 -0.00086 -0.00077 2.70529 D34 -1.17539 0.00002 0.00027 0.00010 0.00036 -1.17503 D35 2.85351 0.00003 -0.00009 0.00035 0.00025 2.85377 D36 0.64044 -0.00002 0.00035 -0.00051 -0.00016 0.64028 D37 -0.01246 0.00000 -0.00966 -0.00164 -0.01130 -0.02376 D38 3.12692 -0.00001 -0.00860 -0.00221 -0.01080 3.11612 D39 2.16578 -0.00004 -0.01032 -0.00291 -0.01323 2.15255 D40 -0.97802 -0.00005 -0.00926 -0.00347 -0.01273 -0.99075 D41 -2.05890 0.00000 -0.01020 -0.00203 -0.01222 -2.07112 D42 1.08049 0.00000 -0.00914 -0.00259 -0.01173 1.06876 D43 1.17536 -0.00002 -0.00028 0.00008 -0.00019 1.17516 D44 -2.85354 -0.00003 0.00008 -0.00019 -0.00011 -2.85365 D45 -0.64048 0.00002 -0.00037 0.00070 0.00034 -0.64014 D46 -0.89026 -0.00002 -0.00001 0.00041 0.00040 -0.88986 D47 1.36403 -0.00003 0.00034 0.00014 0.00048 1.36451 D48 -2.70609 0.00002 -0.00010 0.00103 0.00093 -2.70516 D49 -2.90896 -0.00002 0.00018 0.00030 0.00046 -2.90850 D50 -0.65467 -0.00003 0.00054 0.00003 0.00054 -0.65413 D51 1.55840 0.00002 0.00009 0.00092 0.00099 1.55938 D52 1.23538 0.00003 -0.00032 0.00009 -0.00023 1.23515 D53 -1.79962 0.00003 -0.00005 -0.00045 -0.00051 -1.80013 D54 -2.84094 0.00001 -0.00027 0.00037 0.00011 -2.84084 D55 0.40724 0.00002 0.00000 -0.00017 -0.00017 0.40707 D56 -0.58205 -0.00004 0.00009 -0.00077 -0.00067 -0.58272 D57 2.66614 -0.00003 0.00036 -0.00131 -0.00095 2.66519 D58 -1.02079 0.00001 -0.00076 0.00130 0.00055 -1.02024 D59 1.04340 -0.00002 -0.00091 0.00092 0.00001 1.04342 D60 -3.05291 0.00001 -0.00086 0.00115 0.00030 -3.05261 D61 0.87332 0.00006 -0.00020 0.00147 0.00127 0.87459 D62 2.93752 0.00003 -0.00036 0.00110 0.00073 2.93825 D63 -1.15880 0.00006 -0.00030 0.00132 0.00102 -1.15778 D64 3.11834 -0.00001 0.00016 0.00002 0.00018 3.11852 D65 -1.10065 -0.00004 0.00000 -0.00036 -0.00036 -1.10100 D66 1.08622 -0.00001 0.00005 -0.00013 -0.00007 1.08615 D67 0.00002 0.00000 0.00001 -0.00009 -0.00008 -0.00007 D68 -3.03098 0.00002 0.00024 -0.00041 -0.00017 -3.03115 D69 3.03099 -0.00002 -0.00023 0.00035 0.00012 3.03111 D70 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 D71 -1.23540 -0.00003 0.00031 0.00003 0.00034 -1.23506 D72 2.84092 -0.00001 0.00026 -0.00024 0.00002 2.84093 D73 0.58202 0.00004 -0.00010 0.00091 0.00081 0.58283 D74 1.79962 -0.00003 0.00005 0.00046 0.00051 1.80013 D75 -0.40725 -0.00002 0.00000 0.00019 0.00019 -0.40706 D76 -2.66614 0.00004 -0.00036 0.00134 0.00098 -2.66516 D77 1.02080 -0.00001 0.00076 -0.00137 -0.00061 1.02019 D78 -1.04339 0.00002 0.00092 -0.00099 -0.00008 -1.04347 D79 3.05292 -0.00001 0.00086 -0.00122 -0.00036 3.05256 D80 -0.87332 -0.00006 0.00021 -0.00152 -0.00132 -0.87463 D81 -2.93751 -0.00003 0.00036 -0.00114 -0.00078 -2.93829 D82 1.15880 -0.00006 0.00031 -0.00138 -0.00106 1.15774 D83 -3.11834 0.00001 -0.00015 -0.00005 -0.00021 -3.11855 D84 1.10065 0.00004 0.00000 0.00033 0.00033 1.10098 D85 -1.08622 0.00001 -0.00005 0.00010 0.00004 -1.08617 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.029696 0.001800 NO RMS Displacement 0.005730 0.001200 NO Predicted change in Energy=-2.933967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290898 0.671465 0.261025 2 1 0 -3.165143 1.245199 0.560020 3 6 0 -2.290445 -0.673024 0.261052 4 1 0 -3.164309 -1.247335 0.560050 5 6 0 -1.110325 -1.481293 -0.129338 6 6 0 0.162710 -0.780749 -0.586202 7 1 0 0.373443 -1.180170 -1.583643 8 6 0 0.162184 0.780809 -0.586237 9 1 0 0.372734 1.180339 -1.583671 10 6 0 -1.111383 1.480516 -0.129573 11 8 0 -1.166956 -2.701866 -0.081080 12 8 0 -1.168620 2.701038 -0.080752 13 6 0 1.370754 -1.127702 0.381699 14 6 0 2.628769 -0.669365 -0.337797 15 6 0 2.628298 0.671281 -0.337716 16 6 0 1.369912 1.128629 0.381753 17 1 0 1.345543 -2.161676 0.727658 18 1 0 3.324196 -1.330597 -0.844614 19 1 0 3.323248 1.333065 -0.844465 20 1 0 1.343909 2.162570 0.727756 21 6 0 1.225134 0.000383 1.429353 22 1 0 0.260704 0.000009 1.952313 23 1 0 2.035517 0.000667 2.163588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087599 0.000000 3 C 1.344489 2.129332 0.000000 4 H 2.129333 2.492534 1.087600 0.000000 5 C 2.486062 3.482994 1.482695 2.179184 0.000000 6 C 2.974376 4.061145 2.597579 3.549740 1.523190 7 H 3.732300 4.795758 3.279695 4.137103 2.099345 8 C 2.597579 3.549741 2.974377 4.061145 2.635364 9 H 3.279754 4.137171 3.732355 4.795812 3.376216 10 C 1.482696 2.179184 2.486063 3.482996 2.961810 11 O 3.572064 4.470244 2.344244 2.552671 1.222838 12 O 2.344245 2.552677 3.572060 4.470241 4.183019 13 C 4.081576 5.122189 3.691296 4.540145 2.557721 14 C 5.134154 6.167742 4.955532 5.890666 3.831907 15 C 4.955499 5.890608 5.134170 6.167768 4.319062 16 C 3.691220 4.540054 4.081511 5.122125 3.636549 17 H 4.633372 5.655191 3.956541 4.604659 2.688616 18 H 6.063000 7.121744 5.760129 6.639331 4.494364 19 H 5.760074 6.639240 6.063011 7.121764 5.299867 20 H 3.956394 4.604482 4.633242 5.655052 4.476116 21 C 3.765344 4.645410 3.765328 4.645395 3.174784 22 H 3.134004 3.901974 3.133959 3.901920 2.899526 23 H 4.773634 5.582755 4.773620 5.582745 4.165338 6 7 8 9 10 6 C 0.000000 7 H 1.094913 0.000000 8 C 1.561559 2.210179 0.000000 9 H 2.210186 2.360509 1.094911 0.000000 10 C 2.635364 3.376133 1.523189 2.099311 0.000000 11 O 2.390366 2.635543 3.761758 4.438461 4.183032 12 O 3.761750 4.438514 2.390362 2.635728 1.222838 13 C 1.586372 2.204530 2.457632 3.191517 3.636648 14 C 2.481040 2.626700 2.872067 3.172271 4.319037 15 C 2.872152 3.172471 2.481023 2.626616 3.831892 16 C 2.457641 3.191596 1.586376 2.204525 2.557754 17 H 2.243274 2.692665 3.432911 4.178237 4.476259 18 H 3.219332 3.045609 3.810921 3.944887 5.299811 19 H 3.811025 3.945134 3.219316 3.045535 4.494303 20 H 3.432906 4.178310 2.243282 2.692704 2.688619 21 C 2.408604 3.346226 2.408636 3.346221 3.174958 22 H 2.657677 3.729413 2.657742 3.729466 2.899789 23 H 3.417508 4.265982 3.417533 4.265961 4.165516 11 12 13 14 15 11 O 0.000000 12 O 5.402904 0.000000 13 C 3.021940 4.617524 0.000000 14 C 4.313293 5.083882 1.519984 0.000000 15 C 5.084086 4.313065 2.309830 1.340646 0.000000 16 C 4.617641 3.021676 2.256332 2.309818 1.519980 17 H 2.694163 5.533582 1.090608 2.238048 3.287267 18 H 4.757500 6.084649 2.315371 1.085223 2.179159 19 H 6.084846 4.757256 3.372105 2.179160 1.085223 20 H 5.533660 2.693777 3.308529 3.287267 2.238041 21 C 3.912243 3.912034 1.546403 2.354055 2.354041 22 H 3.670562 3.670406 2.229523 3.361607 3.361598 23 H 4.753741 4.753479 2.211392 2.656655 2.656621 16 17 18 19 20 16 C 0.000000 17 H 3.308528 0.000000 18 H 3.372091 2.660413 0.000000 19 H 2.315367 4.312320 2.663663 0.000000 20 H 1.090608 4.324246 4.312319 2.660402 0.000000 21 C 1.546404 2.276263 3.368753 3.368735 2.276268 22 H 2.229526 2.711004 4.356409 4.356396 2.711004 23 H 2.211394 2.685831 3.533020 3.532976 2.685844 21 22 23 21 C 0.000000 22 H 1.097093 0.000000 23 H 1.093537 1.787344 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334596 0.672424 0.188848 2 1 0 -3.211958 1.246529 0.477831 3 6 0 -2.334699 -0.672065 0.188919 4 1 0 -3.212156 -1.246005 0.477943 5 6 0 -1.150536 -1.480835 -0.187956 6 6 0 0.127920 -0.780833 -0.630283 7 1 0 0.349855 -1.180374 -1.625244 8 6 0 0.128040 0.780726 -0.630369 9 1 0 0.350123 1.180134 -1.625348 10 6 0 -1.150366 1.480974 -0.188289 11 8 0 -1.208218 -2.701383 -0.140311 12 8 0 -1.207651 2.701521 -0.140160 13 6 0 1.324696 -1.128253 0.351349 14 6 0 2.591030 -0.670459 -0.353758 15 6 0 2.591111 0.670186 -0.353721 16 6 0 1.324787 1.128079 0.351329 17 1 0 1.295112 -2.162204 0.697028 18 1 0 3.291921 -1.331996 -0.852587 19 1 0 3.292073 1.331666 -0.852526 20 1 0 1.295265 2.162042 0.696982 21 6 0 1.167597 -0.000072 1.397241 22 1 0 0.197263 -0.000029 1.909162 23 1 0 1.969550 -0.000098 2.140675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1764495 0.9410003 0.5937575 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.6685417238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000206 0.000046 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.576784141 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 -0.000040100 0.000071898 0.000006099 2 1 0.000024459 -0.000014150 -0.000016849 3 6 -0.000024783 -0.000070476 0.000047937 4 1 0.000026199 0.000014104 -0.000012192 5 6 -0.000080562 0.000066753 -0.000092724 6 6 0.000253336 -0.000303034 0.000103502 7 1 -0.000047597 0.000019705 0.000077255 8 6 0.000238266 0.000305368 0.000085276 9 1 -0.000039692 -0.000025105 0.000072348 10 6 -0.000039038 -0.000070480 0.000026785 11 8 0.000004797 -0.000041039 0.000026324 12 8 -0.000012048 0.000043805 -0.000014517 13 6 -0.000196308 0.000110267 -0.000062177 14 6 0.000072376 0.000212640 -0.000021576 15 6 0.000066938 -0.000215627 -0.000030988 16 6 -0.000195912 -0.000104174 -0.000055142 17 1 0.000035851 -0.000005578 -0.000007260 18 1 0.000023315 -0.000064990 -0.000036488 19 1 0.000023009 0.000064596 -0.000037445 20 1 0.000034822 0.000003870 -0.000007198 21 6 -0.000071203 0.000001066 0.000030887 22 1 -0.000045512 0.000000055 -0.000014663 23 1 -0.000010610 0.000000528 -0.000067195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305368 RMS 0.000095234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217170 RMS 0.000039066 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.56D-06 DEPred=-2.93D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 7.1352D-01 1.5282D-01 Trust test= 1.21D+00 RLast= 5.09D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00442 0.00699 0.01044 0.01456 Eigenvalues --- 0.01656 0.01675 0.01703 0.01794 0.02246 Eigenvalues --- 0.02930 0.02984 0.03376 0.03566 0.04180 Eigenvalues --- 0.04199 0.04483 0.04679 0.04988 0.05349 Eigenvalues --- 0.05438 0.05657 0.06549 0.06723 0.08072 Eigenvalues --- 0.09185 0.09392 0.11080 0.11686 0.13553 Eigenvalues --- 0.15714 0.15999 0.16013 0.16680 0.19715 Eigenvalues --- 0.21985 0.22163 0.22483 0.23161 0.23433 Eigenvalues --- 0.25000 0.25100 0.25509 0.26543 0.28997 Eigenvalues --- 0.30065 0.30405 0.31891 0.31957 0.32490 Eigenvalues --- 0.33437 0.34017 0.34184 0.34281 0.34316 Eigenvalues --- 0.34323 0.34893 0.37082 0.37749 0.50167 Eigenvalues --- 0.56364 0.95880 0.98922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.29861900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01553 0.27404 -0.58773 0.34928 -0.05112 Iteration 1 RMS(Cart)= 0.00131121 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00001103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05527 -0.00003 -0.00010 0.00000 -0.00010 2.05516 R2 2.54072 0.00005 0.00010 -0.00006 0.00003 2.54074 R3 2.80189 0.00001 0.00032 -0.00023 0.00009 2.80198 R4 2.05527 -0.00003 -0.00010 0.00000 -0.00010 2.05516 R5 2.80189 0.00001 0.00032 -0.00023 0.00009 2.80198 R6 2.87841 0.00004 0.00024 -0.00004 0.00021 2.87862 R7 2.31083 0.00004 -0.00001 -0.00001 -0.00002 2.31081 R8 2.06909 -0.00009 -0.00018 -0.00007 -0.00025 2.06884 R9 2.95092 0.00016 0.00051 0.00047 0.00099 2.95191 R10 2.99781 -0.00021 -0.00053 -0.00062 -0.00116 2.99665 R11 2.06908 -0.00008 -0.00018 -0.00006 -0.00024 2.06885 R12 2.87841 0.00005 0.00024 -0.00003 0.00021 2.87862 R13 2.99782 -0.00022 -0.00053 -0.00065 -0.00118 2.99663 R14 2.31083 0.00004 -0.00001 -0.00001 -0.00001 2.31081 R15 2.87235 0.00012 0.00023 0.00015 0.00038 2.87273 R16 2.06095 0.00000 -0.00003 0.00003 0.00001 2.06096 R17 2.92228 -0.00004 0.00003 -0.00012 -0.00009 2.92219 R18 2.53345 -0.00011 -0.00026 -0.00008 -0.00035 2.53310 R19 2.05077 0.00007 0.00039 -0.00015 0.00023 2.05101 R20 2.87235 0.00012 0.00024 0.00018 0.00041 2.87276 R21 2.05077 0.00007 0.00039 -0.00015 0.00023 2.05101 R22 2.06095 0.00000 -0.00003 0.00003 0.00000 2.06095 R23 2.92228 -0.00004 0.00003 -0.00013 -0.00010 2.92218 R24 2.07320 0.00003 0.00015 -0.00006 0.00009 2.07329 R25 2.06648 -0.00005 -0.00011 -0.00004 -0.00015 2.06633 A1 2.12679 0.00000 0.00005 0.00001 0.00005 2.12684 A2 2.00869 0.00000 -0.00011 0.00004 -0.00009 2.00861 A3 2.14766 0.00000 0.00004 -0.00005 0.00003 2.14770 A4 2.12679 0.00000 0.00005 0.00000 0.00004 2.12684 A5 2.14766 0.00000 0.00004 -0.00004 0.00004 2.14770 A6 2.00869 -0.00001 -0.00011 0.00004 -0.00009 2.00861 A7 2.08687 0.00002 -0.00019 0.00022 0.00008 2.08695 A8 2.09079 -0.00001 -0.00014 0.00005 -0.00012 2.09067 A9 2.10553 -0.00001 0.00033 -0.00027 0.00003 2.10556 A10 1.84037 -0.00002 -0.00024 -0.00025 -0.00050 1.83986 A11 2.04839 -0.00003 -0.00002 -0.00018 -0.00017 2.04822 A12 1.93142 0.00006 0.00040 0.00032 0.00070 1.93212 A13 1.94426 0.00001 -0.00006 -0.00012 -0.00019 1.94406 A14 1.90654 0.00000 0.00005 0.00033 0.00039 1.90693 A15 1.79156 -0.00002 -0.00010 -0.00003 -0.00013 1.79144 A16 1.94427 0.00001 -0.00007 -0.00016 -0.00024 1.94403 A17 2.04839 -0.00003 -0.00002 -0.00019 -0.00017 2.04822 A18 1.79157 -0.00002 -0.00010 -0.00005 -0.00015 1.79142 A19 1.84033 -0.00001 -0.00024 -0.00011 -0.00036 1.83997 A20 1.90653 0.00000 0.00005 0.00036 0.00042 1.90695 A21 1.93145 0.00005 0.00040 0.00020 0.00058 1.93204 A22 2.08687 0.00002 -0.00019 0.00022 0.00008 2.08695 A23 2.09079 -0.00002 -0.00014 0.00004 -0.00012 2.09067 A24 2.10552 -0.00001 0.00033 -0.00026 0.00005 2.10557 A25 1.84991 0.00001 0.00035 -0.00020 0.00016 1.85007 A26 1.96416 0.00000 -0.00007 0.00026 0.00018 1.96433 A27 1.75392 -0.00001 -0.00017 0.00008 -0.00009 1.75382 A28 2.04336 -0.00001 -0.00039 -0.00006 -0.00046 2.04291 A29 1.75042 0.00002 0.00016 0.00006 0.00022 1.75064 A30 2.06522 0.00000 0.00019 -0.00014 0.00005 2.06527 A31 1.87677 0.00000 -0.00003 -0.00003 -0.00006 1.87671 A32 2.17451 -0.00003 -0.00031 -0.00007 -0.00038 2.17413 A33 2.22630 0.00003 0.00030 0.00011 0.00041 2.22671 A34 1.87676 0.00000 -0.00003 0.00001 -0.00002 1.87674 A35 2.22630 0.00003 0.00030 0.00011 0.00040 2.22670 A36 2.17451 -0.00003 -0.00031 -0.00007 -0.00038 2.17413 A37 1.84989 0.00001 0.00035 -0.00014 0.00022 1.85011 A38 1.96416 0.00000 -0.00008 0.00024 0.00016 1.96432 A39 1.75394 -0.00001 -0.00017 -0.00002 -0.00019 1.75375 A40 2.04336 -0.00001 -0.00039 -0.00005 -0.00044 2.04292 A41 1.75040 0.00002 0.00016 0.00011 0.00027 1.75067 A42 2.06522 0.00000 0.00019 -0.00016 0.00003 2.06526 A43 1.63530 0.00001 -0.00016 0.00007 -0.00010 1.63521 A44 1.98829 0.00001 0.00001 -0.00011 -0.00010 1.98819 A45 1.96631 -0.00003 -0.00004 -0.00004 -0.00009 1.96622 A46 1.98829 0.00001 0.00001 -0.00012 -0.00011 1.98818 A47 1.96631 -0.00003 -0.00004 -0.00005 -0.00009 1.96622 A48 1.90858 0.00002 0.00018 0.00021 0.00040 1.90898 D1 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D2 -3.13153 -0.00001 0.00032 -0.00004 0.00029 -3.13125 D3 3.13171 0.00000 -0.00033 -0.00056 -0.00089 3.13081 D4 0.00015 -0.00001 -0.00001 -0.00051 -0.00053 -0.00038 D5 -3.12571 0.00001 0.00172 0.00058 0.00230 -3.12342 D6 0.01758 -0.00001 0.00129 -0.00087 0.00043 0.01800 D7 0.02517 0.00000 0.00203 0.00103 0.00306 0.02823 D8 -3.11472 -0.00001 0.00160 -0.00042 0.00119 -3.11353 D9 -0.02546 0.00001 -0.00200 -0.00003 -0.00203 -0.02750 D10 3.11532 -0.00001 -0.00165 -0.00167 -0.00332 3.11200 D11 3.12554 0.00000 -0.00170 0.00002 -0.00169 3.12385 D12 -0.01686 -0.00001 -0.00135 -0.00162 -0.00298 -0.01983 D13 -2.15230 0.00000 0.00219 0.00053 0.00271 -2.14959 D14 0.02403 -0.00001 0.00189 0.00003 0.00192 0.02595 D15 2.07136 -0.00002 0.00207 0.00011 0.00218 2.07354 D16 0.99010 0.00002 0.00183 0.00218 0.00401 0.99411 D17 -3.11675 0.00001 0.00154 0.00169 0.00322 -3.11353 D18 -1.06943 0.00000 0.00171 0.00177 0.00348 -1.06595 D19 -2.12346 0.00003 0.00041 0.00089 0.00130 -2.12216 D20 -0.00013 0.00000 0.00001 0.00046 0.00047 0.00034 D21 2.12149 0.00004 0.00044 0.00057 0.00100 2.12249 D22 -0.00009 0.00000 0.00001 0.00030 0.00031 0.00022 D23 2.12324 -0.00003 -0.00039 -0.00013 -0.00052 2.12272 D24 -2.03833 0.00001 0.00003 -0.00002 0.00001 -2.03831 D25 2.03815 -0.00001 -0.00002 0.00062 0.00060 2.03875 D26 -2.12171 -0.00003 -0.00042 0.00018 -0.00023 -2.12194 D27 -0.00009 0.00000 0.00001 0.00030 0.00030 0.00022 D28 2.90866 0.00001 -0.00009 -0.00026 -0.00037 2.90829 D29 0.65427 0.00002 0.00019 -0.00020 -0.00003 0.65424 D30 -1.55922 0.00003 0.00012 -0.00022 -0.00012 -1.55934 D31 0.88998 0.00000 -0.00005 -0.00033 -0.00039 0.88960 D32 -1.36440 0.00001 0.00023 -0.00028 -0.00005 -1.36445 D33 2.70529 0.00002 0.00016 -0.00029 -0.00014 2.70515 D34 -1.17503 -0.00001 0.00005 -0.00032 -0.00027 -1.17530 D35 2.85377 0.00001 0.00033 -0.00027 0.00007 2.85384 D36 0.64028 0.00001 0.00026 -0.00028 -0.00002 0.64026 D37 -0.02376 0.00000 -0.00191 -0.00096 -0.00287 -0.02663 D38 3.11612 0.00001 -0.00149 0.00050 -0.00099 3.11513 D39 2.15255 -0.00002 -0.00221 -0.00140 -0.00360 2.14895 D40 -0.99075 0.00000 -0.00178 0.00006 -0.00172 -0.99247 D41 -2.07112 0.00000 -0.00209 -0.00092 -0.00301 -2.07413 D42 1.06876 0.00001 -0.00166 0.00054 -0.00113 1.06763 D43 1.17516 0.00001 -0.00006 -0.00014 -0.00021 1.17496 D44 -2.85365 -0.00001 -0.00034 -0.00014 -0.00049 -2.85414 D45 -0.64014 -0.00001 -0.00027 -0.00021 -0.00049 -0.64062 D46 -0.88986 0.00001 0.00004 -0.00009 -0.00004 -0.88991 D47 1.36451 -0.00001 -0.00024 -0.00009 -0.00033 1.36418 D48 -2.70516 -0.00001 -0.00017 -0.00016 -0.00032 -2.70549 D49 -2.90850 -0.00001 0.00008 -0.00029 -0.00019 -2.90869 D50 -0.65413 -0.00002 -0.00020 -0.00029 -0.00047 -0.65460 D51 1.55938 -0.00003 -0.00013 -0.00036 -0.00047 1.55892 D52 1.23515 0.00002 -0.00004 -0.00002 -0.00006 1.23509 D53 -1.80013 0.00001 0.00039 -0.00015 0.00025 -1.79988 D54 -2.84084 0.00001 -0.00012 0.00010 -0.00002 -2.84086 D55 0.40707 0.00000 0.00031 -0.00002 0.00029 0.40736 D56 -0.58272 0.00002 0.00000 -0.00007 -0.00008 -0.58280 D57 2.66519 0.00001 0.00043 -0.00020 0.00023 2.66542 D58 -1.02024 -0.00004 -0.00047 0.00009 -0.00038 -1.02062 D59 1.04342 -0.00002 -0.00055 -0.00004 -0.00059 1.04283 D60 -3.05261 0.00000 -0.00032 0.00012 -0.00021 -3.05282 D61 0.87459 -0.00003 -0.00010 -0.00008 -0.00019 0.87441 D62 2.93825 -0.00001 -0.00018 -0.00022 -0.00039 2.93786 D63 -1.15778 0.00001 0.00004 -0.00006 -0.00001 -1.15779 D64 3.11852 -0.00003 -0.00035 -0.00021 -0.00057 3.11796 D65 -1.10100 -0.00001 -0.00043 -0.00034 -0.00077 -1.10178 D66 1.08615 0.00001 -0.00021 -0.00018 -0.00039 1.08576 D67 -0.00007 0.00000 0.00000 0.00023 0.00023 0.00017 D68 -3.03115 0.00000 0.00050 -0.00018 0.00032 -3.03084 D69 3.03111 0.00000 -0.00049 0.00034 -0.00015 3.03095 D70 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D71 -1.23506 -0.00002 0.00003 -0.00027 -0.00024 -1.23531 D72 2.84093 -0.00001 0.00011 -0.00044 -0.00033 2.84061 D73 0.58283 -0.00002 -0.00001 -0.00029 -0.00030 0.58252 D74 1.80013 -0.00001 -0.00039 0.00013 -0.00026 1.79987 D75 -0.40706 0.00000 -0.00031 -0.00004 -0.00035 -0.40740 D76 -2.66516 -0.00001 -0.00043 0.00011 -0.00032 -2.66548 D77 1.02019 0.00004 0.00047 0.00009 0.00056 1.02075 D78 -1.04347 0.00002 0.00055 0.00022 0.00077 -1.04270 D79 3.05256 0.00000 0.00033 0.00006 0.00039 3.05295 D80 -0.87463 0.00003 0.00010 0.00021 0.00032 -0.87431 D81 -2.93829 0.00001 0.00018 0.00034 0.00052 -2.93777 D82 1.15774 -0.00001 -0.00004 0.00019 0.00014 1.15788 D83 -3.11855 0.00003 0.00035 0.00029 0.00065 -3.11790 D84 1.10098 0.00001 0.00043 0.00042 0.00085 1.10183 D85 -1.08617 -0.00001 0.00021 0.00026 0.00047 -1.08570 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007287 0.001800 NO RMS Displacement 0.001311 0.001200 NO Predicted change in Energy=-7.687318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291855 0.671408 0.259517 2 1 0 -3.166614 1.245086 0.556913 3 6 0 -2.291359 -0.673096 0.259355 4 1 0 -3.165678 -1.247490 0.556663 5 6 0 -1.110358 -1.481351 -0.128577 6 6 0 0.162946 -0.780878 -0.585168 7 1 0 0.372888 -1.179898 -1.582792 8 6 0 0.162370 0.781206 -0.584971 9 1 0 0.371800 1.180604 -1.582557 10 6 0 -1.111301 1.480621 -0.127775 11 8 0 -1.166086 -2.701830 -0.077224 12 8 0 -1.168477 2.701086 -0.077682 13 6 0 1.371056 -1.127604 0.381727 14 6 0 2.628980 -0.669420 -0.338455 15 6 0 2.628535 0.671041 -0.338569 16 6 0 1.370431 1.128554 0.381746 17 1 0 1.346360 -2.161597 0.727676 18 1 0 3.323855 -1.331165 -0.845624 19 1 0 3.322999 1.333156 -0.845818 20 1 0 1.345215 2.162523 0.727727 21 6 0 1.225726 0.000429 1.429410 22 1 0 0.261234 0.000160 1.952355 23 1 0 2.036313 0.000649 2.163300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087545 0.000000 3 C 1.344504 2.129327 0.000000 4 H 2.129326 2.492576 1.087545 0.000000 5 C 2.486146 3.483036 1.482744 2.179125 0.000000 6 C 2.974672 4.061385 2.597777 3.549822 1.523299 7 H 3.731259 4.794472 3.278501 4.135612 2.098960 8 C 2.597775 3.549820 2.974671 4.061384 2.635772 9 H 3.278350 4.135440 3.731120 4.794335 3.375922 10 C 1.482743 2.179125 2.486142 3.483031 2.961971 11 O 3.572042 4.470166 2.344203 2.552506 1.222830 12 O 2.344200 2.552488 3.572053 4.470174 4.183150 13 C 4.082683 5.123553 3.692538 4.541688 2.557922 14 C 5.135173 6.168949 4.956523 5.891813 3.832222 15 C 4.956607 5.891958 5.135132 6.168882 4.319283 16 C 3.692731 4.541920 4.082846 5.123716 3.636804 17 H 4.634836 5.656995 3.958278 4.606878 2.689121 18 H 6.063648 7.122525 5.760613 6.639838 4.494325 19 H 5.760752 6.640067 6.063618 7.122472 5.300051 20 H 3.958651 4.607328 4.635167 5.657349 4.476707 21 C 3.767258 4.647910 3.767300 4.647947 3.174946 22 H 3.136006 3.904772 3.136121 3.904908 2.899382 23 H 4.775703 5.585656 4.775739 5.585681 4.165400 6 7 8 9 10 6 C 0.000000 7 H 1.094782 0.000000 8 C 1.562084 2.210406 0.000000 9 H 2.210388 2.360502 1.094786 0.000000 10 C 2.635771 3.376130 1.523301 2.099045 0.000000 11 O 2.390479 2.636560 3.762199 4.438965 4.183115 12 O 3.762220 4.438829 2.390488 2.636090 1.222830 13 C 1.585761 2.204180 2.457434 3.191355 3.636554 14 C 2.480849 2.626578 2.872151 3.172576 4.319347 15 C 2.871935 3.172068 2.480892 2.626788 3.832262 16 C 2.457412 3.191153 1.585751 2.204191 2.557842 17 H 2.242859 2.692516 3.432924 4.178187 4.476343 18 H 3.219006 3.045407 3.811173 3.945463 5.300194 19 H 3.810907 3.944836 3.219047 3.045592 4.494479 20 H 3.432938 4.178002 2.242841 2.692418 2.689116 21 C 2.408000 3.345723 2.407918 3.345735 3.174506 22 H 2.656823 3.728575 2.656658 3.728441 2.898716 23 H 3.416777 4.265428 3.416712 4.265482 4.164950 11 12 13 14 15 11 O 0.000000 12 O 5.402916 0.000000 13 C 3.020913 4.617267 0.000000 14 C 4.312940 5.084191 1.520186 0.000000 15 C 5.083671 4.313520 2.309805 1.340461 0.000000 16 C 4.616970 3.021587 2.256158 2.309837 1.520197 17 H 2.692972 5.533417 1.090612 2.237932 3.287049 18 H 4.756966 6.085214 2.315437 1.085347 2.179312 19 H 6.084713 4.757586 3.372282 2.179310 1.085347 20 H 5.533218 2.693953 3.308371 3.287050 2.237950 21 C 3.910615 3.911149 1.546356 2.354393 2.354431 22 H 3.668403 3.668804 2.229447 3.361900 3.361924 23 H 4.751704 4.752372 2.211226 2.656883 2.656971 16 17 18 19 20 16 C 0.000000 17 H 3.308375 0.000000 18 H 3.372317 2.659958 0.000000 19 H 2.315447 4.312341 2.664322 0.000000 20 H 1.090610 4.324120 4.312344 2.659985 0.000000 21 C 1.546352 2.276256 3.369135 3.369181 2.276244 22 H 2.229440 2.711187 4.356692 4.356725 2.711188 23 H 2.211221 2.685584 3.533429 3.533543 2.685550 21 22 23 21 C 0.000000 22 H 1.097140 0.000000 23 H 1.093456 1.787569 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335825 0.671795 0.186409 2 1 0 -3.213872 1.245621 0.473658 3 6 0 -2.335562 -0.672709 0.186227 4 1 0 -3.213367 -1.246955 0.473373 5 6 0 -1.150286 -1.481163 -0.188009 6 6 0 0.128345 -0.780905 -0.629802 7 1 0 0.349764 -1.179946 -1.624934 8 6 0 0.128040 0.781179 -0.629582 9 1 0 0.349085 1.180556 -1.624667 10 6 0 -1.150721 1.480808 -0.187163 11 8 0 -1.206818 -2.701633 -0.137328 12 8 0 -1.208262 2.701283 -0.137713 13 6 0 1.325110 -1.127858 0.351021 14 6 0 2.591374 -0.669882 -0.354527 15 6 0 2.591165 0.670579 -0.354621 16 6 0 1.324878 1.128300 0.351075 17 1 0 1.296227 -2.161853 0.696641 18 1 0 3.291964 -1.331740 -0.853623 19 1 0 3.291575 1.332581 -0.853776 20 1 0 1.295835 2.162267 0.696761 21 6 0 1.167846 0.000182 1.396971 22 1 0 0.197359 0.000074 1.908705 23 1 0 1.969874 0.000249 2.140204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1766475 0.9408637 0.5936380 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.6593464964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000001 -0.000130 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.576784781 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 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 0.000043502 0.000035739 0.000051976 2 1 -0.000002684 0.000000803 0.000008163 3 6 0.000004789 -0.000039840 -0.000054123 4 1 -0.000007172 -0.000000647 -0.000003635 5 6 -0.000001172 0.000093259 0.000156039 6 6 0.000050903 -0.000094294 0.000020633 7 1 0.000005500 0.000005536 -0.000026819 8 6 0.000088525 0.000088544 0.000066900 9 1 -0.000014648 0.000008097 -0.000014336 10 6 -0.000106218 -0.000083293 -0.000147186 11 8 -0.000011121 -0.000047359 -0.000056791 12 8 0.000031642 0.000040416 0.000046807 13 6 -0.000085390 0.000011511 -0.000015039 14 6 0.000030326 -0.000012294 -0.000032219 15 6 0.000044637 0.000020021 -0.000008135 16 6 -0.000086395 -0.000027402 -0.000033041 17 1 0.000008850 -0.000000955 0.000009891 18 1 -0.000011483 0.000007785 0.000001823 19 1 -0.000010799 -0.000006706 0.000004282 20 1 0.000011424 0.000005410 0.000009713 21 6 0.000014334 -0.000002824 0.000019903 22 1 -0.000000247 -0.000000161 -0.000004975 23 1 0.000002897 -0.000001346 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156039 RMS 0.000046656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055391 RMS 0.000014050 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -6.40D-07 DEPred=-7.69D-07 R= 8.32D-01 Trust test= 8.32D-01 RLast= 1.24D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00451 0.00988 0.01047 0.01456 Eigenvalues --- 0.01642 0.01675 0.01764 0.01963 0.02320 Eigenvalues --- 0.02907 0.02998 0.03360 0.03567 0.03788 Eigenvalues --- 0.04203 0.04460 0.04683 0.04913 0.05348 Eigenvalues --- 0.05448 0.05565 0.06557 0.06723 0.08379 Eigenvalues --- 0.09175 0.09579 0.11099 0.11569 0.13230 Eigenvalues --- 0.15713 0.15969 0.15999 0.16686 0.17566 Eigenvalues --- 0.21291 0.22044 0.22472 0.22496 0.23164 Eigenvalues --- 0.25004 0.25161 0.25341 0.26546 0.28949 Eigenvalues --- 0.30069 0.30362 0.31875 0.31899 0.32490 Eigenvalues --- 0.33687 0.34015 0.34184 0.34287 0.34322 Eigenvalues --- 0.34364 0.35345 0.37082 0.38798 0.50967 Eigenvalues --- 0.56235 0.95738 0.98923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.26247668D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59717 0.52657 -0.03470 -0.21104 0.12200 Iteration 1 RMS(Cart)= 0.00033731 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05516 0.00000 -0.00006 0.00003 -0.00003 2.05513 R2 2.54074 0.00002 0.00009 -0.00005 0.00003 2.54077 R3 2.80198 -0.00003 0.00008 -0.00008 0.00000 2.80198 R4 2.05516 0.00000 -0.00006 0.00003 -0.00003 2.05513 R5 2.80198 -0.00003 0.00008 -0.00008 0.00000 2.80198 R6 2.87862 0.00001 0.00008 0.00001 0.00009 2.87871 R7 2.31081 0.00005 0.00004 -0.00002 0.00002 2.31083 R8 2.06884 0.00002 -0.00015 0.00009 -0.00006 2.06878 R9 2.95191 0.00005 -0.00004 0.00045 0.00042 2.95233 R10 2.99665 -0.00006 0.00015 -0.00062 -0.00047 2.99618 R11 2.06885 0.00001 -0.00016 0.00008 -0.00007 2.06877 R12 2.87862 0.00000 0.00008 0.00000 0.00008 2.87871 R13 2.99663 -0.00004 0.00016 -0.00060 -0.00044 2.99620 R14 2.31081 0.00004 0.00004 -0.00002 0.00002 2.31083 R15 2.87273 0.00003 -0.00009 0.00030 0.00020 2.87294 R16 2.06096 0.00000 -0.00002 0.00003 0.00001 2.06096 R17 2.92219 0.00000 -0.00005 0.00001 -0.00003 2.92215 R18 2.53310 0.00001 -0.00004 -0.00006 -0.00011 2.53300 R19 2.05101 -0.00001 0.00018 -0.00011 0.00007 2.05108 R20 2.87276 0.00003 -0.00011 0.00028 0.00017 2.87292 R21 2.05101 -0.00001 0.00018 -0.00011 0.00007 2.05108 R22 2.06095 0.00001 -0.00002 0.00003 0.00001 2.06097 R23 2.92218 0.00001 -0.00005 0.00002 -0.00002 2.92216 R24 2.07329 0.00000 0.00002 0.00001 0.00003 2.07332 R25 2.06633 0.00000 -0.00001 -0.00003 -0.00005 2.06628 A1 2.12684 0.00000 -0.00001 0.00003 0.00002 2.12685 A2 2.00861 0.00000 0.00001 -0.00003 -0.00002 2.00858 A3 2.14770 0.00000 -0.00001 -0.00001 0.00001 2.14771 A4 2.12684 0.00000 -0.00001 0.00003 0.00002 2.12685 A5 2.14770 0.00000 -0.00001 -0.00001 0.00000 2.14770 A6 2.00861 0.00000 0.00001 -0.00002 -0.00002 2.00858 A7 2.08695 0.00002 -0.00009 0.00013 0.00007 2.08702 A8 2.09067 0.00000 -0.00005 0.00003 -0.00004 2.09063 A9 2.10556 -0.00002 0.00014 -0.00015 -0.00003 2.10553 A10 1.83986 0.00001 -0.00006 0.00002 -0.00004 1.83982 A11 2.04822 -0.00002 0.00002 -0.00013 -0.00009 2.04813 A12 1.93212 0.00000 0.00003 0.00014 0.00016 1.93228 A13 1.94406 -0.00001 0.00009 -0.00019 -0.00011 1.94396 A14 1.90693 0.00000 -0.00005 0.00023 0.00019 1.90711 A15 1.79144 0.00001 -0.00003 -0.00004 -0.00007 1.79136 A16 1.94403 0.00001 0.00011 -0.00016 -0.00006 1.94398 A17 2.04822 -0.00002 0.00002 -0.00012 -0.00008 2.04813 A18 1.79142 -0.00001 -0.00002 -0.00003 -0.00005 1.79137 A19 1.83997 -0.00001 -0.00012 -0.00009 -0.00022 1.83975 A20 1.90695 0.00001 -0.00007 0.00021 0.00015 1.90710 A21 1.93204 0.00002 0.00008 0.00023 0.00030 1.93234 A22 2.08695 0.00002 -0.00009 0.00013 0.00008 2.08703 A23 2.09067 0.00001 -0.00005 0.00003 -0.00003 2.09064 A24 2.10557 -0.00003 0.00013 -0.00016 -0.00005 2.10552 A25 1.85007 -0.00001 0.00012 -0.00004 0.00009 1.85015 A26 1.96433 0.00001 -0.00014 0.00024 0.00010 1.96443 A27 1.75382 0.00001 0.00010 -0.00015 -0.00005 1.75377 A28 2.04291 0.00000 -0.00006 -0.00012 -0.00018 2.04273 A29 1.75064 0.00000 -0.00013 0.00023 0.00010 1.75074 A30 2.06527 -0.00001 0.00013 -0.00016 -0.00003 2.06524 A31 1.87671 0.00000 0.00001 -0.00001 0.00000 1.87671 A32 2.17413 0.00000 0.00000 -0.00014 -0.00014 2.17399 A33 2.22671 0.00000 -0.00004 0.00019 0.00014 2.22685 A34 1.87674 0.00000 -0.00001 -0.00004 -0.00005 1.87669 A35 2.22670 0.00000 -0.00004 0.00019 0.00015 2.22685 A36 2.17413 0.00000 0.00000 -0.00014 -0.00014 2.17399 A37 1.85011 0.00000 0.00010 -0.00009 0.00001 1.85012 A38 1.96432 0.00000 -0.00014 0.00026 0.00012 1.96444 A39 1.75375 0.00001 0.00015 -0.00008 0.00007 1.75382 A40 2.04292 0.00000 -0.00006 -0.00014 -0.00020 2.04272 A41 1.75067 0.00000 -0.00015 0.00019 0.00004 1.75071 A42 2.06526 -0.00001 0.00014 -0.00015 -0.00001 2.06525 A43 1.63521 0.00000 -0.00002 -0.00002 -0.00004 1.63516 A44 1.98819 0.00000 -0.00001 -0.00003 -0.00004 1.98814 A45 1.96622 0.00000 -0.00002 -0.00001 -0.00003 1.96620 A46 1.98818 0.00000 -0.00001 -0.00003 -0.00003 1.98815 A47 1.96622 0.00000 -0.00002 -0.00001 -0.00003 1.96620 A48 1.90898 0.00000 0.00007 0.00007 0.00014 1.90912 D1 -0.00006 0.00001 0.00004 0.00006 0.00010 0.00004 D2 -3.13125 0.00001 0.00001 0.00036 0.00037 -3.13088 D3 3.13081 0.00002 0.00026 0.00012 0.00037 3.13118 D4 -0.00038 0.00002 0.00023 0.00041 0.00064 0.00027 D5 -3.12342 -0.00001 0.00004 -0.00013 -0.00009 -3.12351 D6 0.01800 0.00003 0.00082 0.00097 0.00179 0.01980 D7 0.02823 -0.00002 -0.00017 -0.00018 -0.00034 0.02788 D8 -3.11353 0.00002 0.00062 0.00092 0.00154 -3.11200 D9 -0.02750 -0.00002 -0.00028 -0.00063 -0.00090 -0.02840 D10 3.11200 0.00002 0.00032 0.00075 0.00107 3.11307 D11 3.12385 -0.00001 -0.00030 -0.00035 -0.00065 3.12320 D12 -0.01983 0.00003 0.00029 0.00103 0.00132 -0.01851 D13 -2.14959 0.00002 0.00018 0.00091 0.00108 -2.14851 D14 0.02595 0.00001 0.00026 0.00058 0.00084 0.02680 D15 2.07354 0.00001 0.00026 0.00054 0.00081 2.07434 D16 0.99411 -0.00002 -0.00042 -0.00048 -0.00091 0.99321 D17 -3.11353 -0.00003 -0.00034 -0.00081 -0.00115 -3.11468 D18 -1.06595 -0.00003 -0.00034 -0.00084 -0.00118 -1.06713 D19 -2.12216 0.00000 -0.00014 -0.00001 -0.00016 -2.12232 D20 0.00034 -0.00001 -0.00020 -0.00037 -0.00057 -0.00024 D21 2.12249 0.00000 -0.00010 -0.00017 -0.00028 2.12221 D22 0.00022 0.00000 -0.00014 -0.00024 -0.00038 -0.00016 D23 2.12272 -0.00001 -0.00020 -0.00060 -0.00079 2.12192 D24 -2.03831 0.00000 -0.00010 -0.00040 -0.00050 -2.03881 D25 2.03875 0.00000 -0.00017 -0.00008 -0.00025 2.03850 D26 -2.12194 -0.00001 -0.00024 -0.00043 -0.00067 -2.12260 D27 0.00022 0.00000 -0.00013 -0.00024 -0.00037 -0.00015 D28 2.90829 0.00001 0.00011 0.00023 0.00033 2.90861 D29 0.65424 0.00001 0.00019 0.00025 0.00042 0.65466 D30 -1.55934 0.00001 0.00004 0.00041 0.00044 -1.55891 D31 0.88960 -0.00001 0.00020 -0.00001 0.00018 0.88978 D32 -1.36445 -0.00001 0.00028 0.00000 0.00028 -1.36417 D33 2.70515 -0.00001 0.00012 0.00017 0.00029 2.70544 D34 -1.17530 0.00000 0.00013 0.00013 0.00026 -1.17504 D35 2.85384 0.00000 0.00021 0.00014 0.00035 2.85419 D36 0.64026 0.00000 0.00006 0.00031 0.00037 0.64063 D37 -0.02663 0.00002 0.00016 0.00016 0.00032 -0.02632 D38 3.11513 -0.00002 -0.00064 -0.00094 -0.00158 3.11355 D39 2.14895 0.00001 0.00021 -0.00021 0.00000 2.14896 D40 -0.99247 -0.00003 -0.00058 -0.00132 -0.00190 -0.99436 D41 -2.07413 0.00002 0.00010 0.00011 0.00021 -2.07392 D42 1.06763 -0.00001 -0.00069 -0.00100 -0.00169 1.06594 D43 1.17496 0.00001 0.00008 0.00025 0.00032 1.17528 D44 -2.85414 0.00001 -0.00003 0.00019 0.00015 -2.85398 D45 -0.64062 0.00001 0.00016 0.00009 0.00025 -0.64037 D46 -0.88991 0.00000 -0.00001 0.00035 0.00035 -0.88956 D47 1.36418 0.00000 -0.00011 0.00029 0.00018 1.36436 D48 -2.70549 0.00000 0.00008 0.00020 0.00028 -2.70521 D49 -2.90869 0.00000 0.00013 0.00021 0.00036 -2.90833 D50 -0.65460 -0.00001 0.00003 0.00015 0.00019 -0.65441 D51 1.55892 -0.00001 0.00022 0.00005 0.00029 1.55921 D52 1.23509 0.00001 0.00005 0.00020 0.00024 1.23533 D53 -1.79988 0.00000 0.00036 -0.00018 0.00019 -1.79969 D54 -2.84086 0.00001 -0.00008 0.00040 0.00032 -2.84054 D55 0.40736 0.00000 0.00024 0.00003 0.00026 0.40762 D56 -0.58280 0.00000 -0.00005 0.00029 0.00024 -0.58255 D57 2.66542 0.00000 0.00027 -0.00008 0.00019 2.66561 D58 -1.02062 0.00001 0.00008 -0.00030 -0.00022 -1.02084 D59 1.04283 0.00000 0.00005 -0.00035 -0.00030 1.04253 D60 -3.05282 0.00000 0.00012 -0.00028 -0.00016 -3.05298 D61 0.87441 0.00000 0.00020 -0.00032 -0.00012 0.87429 D62 2.93786 0.00000 0.00017 -0.00037 -0.00019 2.93766 D63 -1.15779 0.00000 0.00024 -0.00030 -0.00006 -1.15785 D64 3.11796 0.00000 0.00011 -0.00040 -0.00029 3.11766 D65 -1.10178 0.00000 0.00008 -0.00045 -0.00037 -1.10215 D66 1.08576 0.00000 0.00014 -0.00038 -0.00023 1.08553 D67 0.00017 -0.00001 -0.00010 -0.00018 -0.00029 -0.00012 D68 -3.03084 0.00000 0.00036 -0.00031 0.00005 -3.03079 D69 3.03095 0.00000 -0.00043 0.00018 -0.00025 3.03070 D70 -0.00005 0.00000 0.00003 0.00005 0.00008 0.00003 D71 -1.23531 0.00000 0.00009 0.00004 0.00013 -1.23518 D72 2.84061 0.00000 0.00023 -0.00012 0.00011 2.84072 D73 0.58252 0.00000 0.00022 0.00001 0.00022 0.58275 D74 1.79987 -0.00001 -0.00036 0.00019 -0.00017 1.79970 D75 -0.40740 -0.00001 -0.00021 0.00002 -0.00019 -0.40759 D76 -2.66548 0.00000 -0.00023 0.00015 -0.00008 -2.66556 D77 1.02075 -0.00001 -0.00016 0.00015 0.00000 1.02075 D78 -1.04270 0.00000 -0.00013 0.00021 0.00008 -1.04262 D79 3.05295 0.00000 -0.00020 0.00013 -0.00007 3.05289 D80 -0.87431 -0.00001 -0.00026 0.00022 -0.00004 -0.87436 D81 -2.93777 0.00000 -0.00023 0.00027 0.00004 -2.93773 D82 1.15788 0.00000 -0.00030 0.00019 -0.00011 1.15778 D83 -3.11790 0.00000 -0.00014 0.00034 0.00019 -3.11770 D84 1.10183 0.00001 -0.00011 0.00039 0.00028 1.10211 D85 -1.08570 0.00000 -0.00018 0.00031 0.00013 -1.08557 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-3.705307D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3445 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4827 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0875 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4827 -DE/DX = 0.0 ! ! R6 R(5,6) 1.5233 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2228 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0948 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5621 -DE/DX = 0.0 ! ! R10 R(6,13) 1.5858 -DE/DX = -0.0001 ! ! R11 R(8,9) 1.0948 -DE/DX = 0.0 ! ! R12 R(8,10) 1.5233 -DE/DX = 0.0 ! ! R13 R(8,16) 1.5858 -DE/DX = 0.0 ! ! R14 R(10,12) 1.2228 -DE/DX = 0.0 ! ! R15 R(13,14) 1.5202 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0906 -DE/DX = 0.0 ! ! R17 R(13,21) 1.5464 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3405 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0853 -DE/DX = 0.0 ! ! R20 R(15,16) 1.5202 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0853 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0906 -DE/DX = 0.0 ! ! R23 R(16,21) 1.5464 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0971 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8588 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.0847 -DE/DX = 0.0 ! ! A3 A(3,1,10) 123.0539 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8587 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.0542 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.0846 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.5735 -DE/DX = 0.0 ! ! A8 A(3,5,11) 119.7868 -DE/DX = 0.0 ! ! A9 A(6,5,11) 120.6396 -DE/DX = 0.0 ! ! A10 A(5,6,7) 105.4164 -DE/DX = 0.0 ! ! A11 A(5,6,8) 117.3544 -DE/DX = 0.0 ! ! A12 A(5,6,13) 110.7024 -DE/DX = 0.0 ! ! A13 A(7,6,8) 111.3867 -DE/DX = 0.0 ! ! A14 A(7,6,13) 109.2588 -DE/DX = 0.0 ! ! A15 A(8,6,13) 102.6417 -DE/DX = 0.0 ! ! A16 A(6,8,9) 111.385 -DE/DX = 0.0 ! ! A17 A(6,8,10) 117.3542 -DE/DX = 0.0 ! ! A18 A(6,8,16) 102.6409 -DE/DX = 0.0 ! ! A19 A(9,8,10) 105.4224 -DE/DX = 0.0 ! ! A20 A(9,8,16) 109.26 -DE/DX = 0.0 ! ! A21 A(10,8,16) 110.6976 -DE/DX = 0.0 ! ! A22 A(1,10,8) 119.5732 -DE/DX = 0.0 ! ! A23 A(1,10,12) 119.7865 -DE/DX = 0.0 ! ! A24 A(8,10,12) 120.6402 -DE/DX = 0.0 ! ! A25 A(6,13,14) 106.001 -DE/DX = 0.0 ! ! A26 A(6,13,17) 112.5481 -DE/DX = 0.0 ! ! A27 A(6,13,21) 100.4866 -DE/DX = 0.0 ! ! A28 A(14,13,17) 117.0499 -DE/DX = 0.0 ! ! A29 A(14,13,21) 100.3043 -DE/DX = 0.0 ! ! A30 A(17,13,21) 118.3312 -DE/DX = 0.0 ! ! A31 A(13,14,15) 107.5276 -DE/DX = 0.0 ! ! A32 A(13,14,18) 124.5684 -DE/DX = 0.0 ! ! A33 A(15,14,18) 127.5809 -DE/DX = 0.0 ! ! A34 A(14,15,16) 107.5291 -DE/DX = 0.0 ! ! A35 A(14,15,19) 127.5806 -DE/DX = 0.0 ! ! A36 A(16,15,19) 124.5684 -DE/DX = 0.0 ! ! A37 A(8,16,15) 106.0035 -DE/DX = 0.0 ! ! A38 A(8,16,20) 112.5475 -DE/DX = 0.0 ! ! A39 A(8,16,21) 100.4825 -DE/DX = 0.0 ! ! A40 A(15,16,20) 117.0506 -DE/DX = 0.0 ! ! A41 A(15,16,21) 100.3062 -DE/DX = 0.0 ! ! A42 A(20,16,21) 118.3305 -DE/DX = 0.0 ! ! A43 A(13,21,16) 93.6904 -DE/DX = 0.0 ! ! A44 A(13,21,22) 113.9147 -DE/DX = 0.0 ! ! A45 A(13,21,23) 112.6564 -DE/DX = 0.0 ! ! A46 A(16,21,22) 113.9145 -DE/DX = 0.0 ! ! A47 A(16,21,23) 112.6562 -DE/DX = 0.0 ! ! A48 A(22,21,23) 109.3765 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0034 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4073 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.3824 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.0216 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) -178.9586 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) 1.0316 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) 1.6174 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) -178.3923 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -1.5754 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) 178.3047 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 178.9835 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) -1.1363 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -123.1624 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) 1.487 -DE/DX = 0.0 ! ! D15 D(3,5,6,13) 118.8049 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) 56.9585 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) -178.3921 -DE/DX = 0.0 ! ! D18 D(11,5,6,13) -61.0742 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -121.5909 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) 0.0192 -DE/DX = 0.0 ! ! D21 D(5,6,8,16) 121.6096 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 0.0127 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 121.6228 -DE/DX = 0.0 ! ! D24 D(7,6,8,16) -116.7868 -DE/DX = 0.0 ! ! D25 D(13,6,8,9) 116.8119 -DE/DX = 0.0 ! ! D26 D(13,6,8,10) -121.578 -DE/DX = 0.0 ! ! D27 D(13,6,8,16) 0.0124 -DE/DX = 0.0 ! ! D28 D(5,6,13,14) 166.6325 -DE/DX = 0.0 ! ! D29 D(5,6,13,17) 37.4852 -DE/DX = 0.0 ! ! D30 D(5,6,13,21) -89.3437 -DE/DX = 0.0 ! ! D31 D(7,6,13,14) 50.9701 -DE/DX = 0.0 ! ! D32 D(7,6,13,17) -78.1772 -DE/DX = 0.0 ! ! D33 D(7,6,13,21) 154.9939 -DE/DX = 0.0 ! ! D34 D(8,6,13,14) -67.3397 -DE/DX = 0.0 ! ! D35 D(8,6,13,17) 163.513 -DE/DX = 0.0 ! ! D36 D(8,6,13,21) 36.6842 -DE/DX = 0.0 ! ! D37 D(6,8,10,1) -1.526 -DE/DX = 0.0 ! ! D38 D(6,8,10,12) 178.4839 -DE/DX = 0.0 ! ! D39 D(9,8,10,1) 123.1259 -DE/DX = 0.0 ! ! D40 D(9,8,10,12) -56.8643 -DE/DX = 0.0 ! ! D41 D(16,8,10,1) -118.8389 -DE/DX = 0.0 ! ! D42 D(16,8,10,12) 61.1709 -DE/DX = 0.0 ! ! D43 D(6,8,16,15) 67.3201 -DE/DX = 0.0 ! ! D44 D(6,8,16,20) -163.5301 -DE/DX = 0.0 ! ! D45 D(6,8,16,21) -36.705 -DE/DX = 0.0 ! ! D46 D(9,8,16,15) -50.9878 -DE/DX = 0.0 ! ! D47 D(9,8,16,20) 78.162 -DE/DX = 0.0 ! ! D48 D(9,8,16,21) -155.0129 -DE/DX = 0.0 ! ! D49 D(10,8,16,15) -166.6555 -DE/DX = 0.0 ! ! D50 D(10,8,16,20) -37.5057 -DE/DX = 0.0 ! ! D51 D(10,8,16,21) 89.3194 -DE/DX = 0.0 ! ! D52 D(6,13,14,15) 70.7654 -DE/DX = 0.0 ! ! D53 D(6,13,14,18) -103.1255 -DE/DX = 0.0 ! ! D54 D(17,13,14,15) -162.7691 -DE/DX = 0.0 ! ! D55 D(17,13,14,18) 23.34 -DE/DX = 0.0 ! ! D56 D(21,13,14,15) -33.3917 -DE/DX = 0.0 ! ! D57 D(21,13,14,18) 152.7174 -DE/DX = 0.0 ! ! D58 D(6,13,21,16) -58.4774 -DE/DX = 0.0 ! ! D59 D(6,13,21,22) 59.7495 -DE/DX = 0.0 ! ! D60 D(6,13,21,23) -174.9137 -DE/DX = 0.0 ! ! D61 D(14,13,21,16) 50.0999 -DE/DX = 0.0 ! ! D62 D(14,13,21,22) 168.3269 -DE/DX = 0.0 ! ! D63 D(14,13,21,23) -66.3364 -DE/DX = 0.0 ! ! D64 D(17,13,21,16) 178.6458 -DE/DX = 0.0 ! ! D65 D(17,13,21,22) -63.1273 -DE/DX = 0.0 ! ! D66 D(17,13,21,23) 62.2094 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 0.0096 -DE/DX = 0.0 ! ! D68 D(13,14,15,19) -173.6541 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 173.6609 -DE/DX = 0.0 ! ! D70 D(18,14,15,19) -0.0028 -DE/DX = 0.0 ! ! D71 D(14,15,16,8) -70.7778 -DE/DX = 0.0 ! ! D72 D(14,15,16,20) 162.7548 -DE/DX = 0.0 ! ! D73 D(14,15,16,21) 33.3762 -DE/DX = 0.0 ! ! D74 D(19,15,16,8) 103.125 -DE/DX = 0.0 ! ! D75 D(19,15,16,20) -23.3424 -DE/DX = 0.0 ! ! D76 D(19,15,16,21) -152.721 -DE/DX = 0.0 ! ! D77 D(8,16,21,13) 58.4849 -DE/DX = 0.0 ! ! D78 D(8,16,21,22) -59.7422 -DE/DX = 0.0 ! ! D79 D(8,16,21,23) 174.9214 -DE/DX = 0.0 ! ! D80 D(15,16,21,13) -50.0945 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) -168.3216 -DE/DX = 0.0 ! ! D82 D(15,16,21,23) 66.3419 -DE/DX = 0.0 ! ! D83 D(20,16,21,13) -178.6425 -DE/DX = 0.0 ! ! D84 D(20,16,21,22) 63.1304 -DE/DX = 0.0 ! ! D85 D(20,16,21,23) -62.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291855 0.671408 0.259517 2 1 0 -3.166614 1.245086 0.556913 3 6 0 -2.291359 -0.673096 0.259355 4 1 0 -3.165678 -1.247490 0.556663 5 6 0 -1.110358 -1.481351 -0.128577 6 6 0 0.162946 -0.780878 -0.585168 7 1 0 0.372888 -1.179898 -1.582792 8 6 0 0.162370 0.781206 -0.584971 9 1 0 0.371800 1.180604 -1.582557 10 6 0 -1.111301 1.480621 -0.127775 11 8 0 -1.166086 -2.701830 -0.077224 12 8 0 -1.168477 2.701086 -0.077682 13 6 0 1.371056 -1.127604 0.381727 14 6 0 2.628980 -0.669420 -0.338455 15 6 0 2.628535 0.671041 -0.338569 16 6 0 1.370431 1.128554 0.381746 17 1 0 1.346360 -2.161597 0.727676 18 1 0 3.323855 -1.331165 -0.845624 19 1 0 3.322999 1.333156 -0.845818 20 1 0 1.345215 2.162523 0.727727 21 6 0 1.225726 0.000429 1.429410 22 1 0 0.261234 0.000160 1.952355 23 1 0 2.036313 0.000649 2.163300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087545 0.000000 3 C 1.344504 2.129327 0.000000 4 H 2.129326 2.492576 1.087545 0.000000 5 C 2.486146 3.483036 1.482744 2.179125 0.000000 6 C 2.974672 4.061385 2.597777 3.549822 1.523299 7 H 3.731259 4.794472 3.278501 4.135612 2.098960 8 C 2.597775 3.549820 2.974671 4.061384 2.635772 9 H 3.278350 4.135440 3.731120 4.794335 3.375922 10 C 1.482743 2.179125 2.486142 3.483031 2.961971 11 O 3.572042 4.470166 2.344203 2.552506 1.222830 12 O 2.344200 2.552488 3.572053 4.470174 4.183150 13 C 4.082683 5.123553 3.692538 4.541688 2.557922 14 C 5.135173 6.168949 4.956523 5.891813 3.832222 15 C 4.956607 5.891958 5.135132 6.168882 4.319283 16 C 3.692731 4.541920 4.082846 5.123716 3.636804 17 H 4.634836 5.656995 3.958278 4.606878 2.689121 18 H 6.063648 7.122525 5.760613 6.639838 4.494325 19 H 5.760752 6.640067 6.063618 7.122472 5.300051 20 H 3.958651 4.607328 4.635167 5.657349 4.476707 21 C 3.767258 4.647910 3.767300 4.647947 3.174946 22 H 3.136006 3.904772 3.136121 3.904908 2.899382 23 H 4.775703 5.585656 4.775739 5.585681 4.165400 6 7 8 9 10 6 C 0.000000 7 H 1.094782 0.000000 8 C 1.562084 2.210406 0.000000 9 H 2.210388 2.360502 1.094786 0.000000 10 C 2.635771 3.376130 1.523301 2.099045 0.000000 11 O 2.390479 2.636560 3.762199 4.438965 4.183115 12 O 3.762220 4.438829 2.390488 2.636090 1.222830 13 C 1.585761 2.204180 2.457434 3.191355 3.636554 14 C 2.480849 2.626578 2.872151 3.172576 4.319347 15 C 2.871935 3.172068 2.480892 2.626788 3.832262 16 C 2.457412 3.191153 1.585751 2.204191 2.557842 17 H 2.242859 2.692516 3.432924 4.178187 4.476343 18 H 3.219006 3.045407 3.811173 3.945463 5.300194 19 H 3.810907 3.944836 3.219047 3.045592 4.494479 20 H 3.432938 4.178002 2.242841 2.692418 2.689116 21 C 2.408000 3.345723 2.407918 3.345735 3.174506 22 H 2.656823 3.728575 2.656658 3.728441 2.898716 23 H 3.416777 4.265428 3.416712 4.265482 4.164950 11 12 13 14 15 11 O 0.000000 12 O 5.402916 0.000000 13 C 3.020913 4.617267 0.000000 14 C 4.312940 5.084191 1.520186 0.000000 15 C 5.083671 4.313520 2.309805 1.340461 0.000000 16 C 4.616970 3.021587 2.256158 2.309837 1.520197 17 H 2.692972 5.533417 1.090612 2.237932 3.287049 18 H 4.756966 6.085214 2.315437 1.085347 2.179312 19 H 6.084713 4.757586 3.372282 2.179310 1.085347 20 H 5.533218 2.693953 3.308371 3.287050 2.237950 21 C 3.910615 3.911149 1.546356 2.354393 2.354431 22 H 3.668403 3.668804 2.229447 3.361900 3.361924 23 H 4.751704 4.752372 2.211226 2.656883 2.656971 16 17 18 19 20 16 C 0.000000 17 H 3.308375 0.000000 18 H 3.372317 2.659958 0.000000 19 H 2.315447 4.312341 2.664322 0.000000 20 H 1.090610 4.324120 4.312344 2.659985 0.000000 21 C 1.546352 2.276256 3.369135 3.369181 2.276244 22 H 2.229440 2.711187 4.356692 4.356725 2.711188 23 H 2.211221 2.685584 3.533429 3.533543 2.685550 21 22 23 21 C 0.000000 22 H 1.097140 0.000000 23 H 1.093456 1.787569 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335825 0.671795 0.186409 2 1 0 -3.213872 1.245621 0.473658 3 6 0 -2.335562 -0.672709 0.186227 4 1 0 -3.213367 -1.246955 0.473373 5 6 0 -1.150286 -1.481163 -0.188009 6 6 0 0.128345 -0.780905 -0.629802 7 1 0 0.349764 -1.179946 -1.624934 8 6 0 0.128040 0.781179 -0.629582 9 1 0 0.349085 1.180556 -1.624667 10 6 0 -1.150721 1.480808 -0.187163 11 8 0 -1.206818 -2.701633 -0.137328 12 8 0 -1.208262 2.701283 -0.137713 13 6 0 1.325110 -1.127858 0.351021 14 6 0 2.591374 -0.669882 -0.354527 15 6 0 2.591165 0.670579 -0.354621 16 6 0 1.324878 1.128300 0.351075 17 1 0 1.296227 -2.161853 0.696641 18 1 0 3.291964 -1.331740 -0.853623 19 1 0 3.291575 1.332581 -0.853776 20 1 0 1.295835 2.162267 0.696761 21 6 0 1.167846 0.000182 1.396971 22 1 0 0.197359 0.000074 1.908705 23 1 0 1.969874 0.000249 2.140204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1766475 0.9408637 0.5936380 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14968 -19.14968 -10.28728 -10.28727 -10.22763 Alpha occ. eigenvalues -- -10.22682 -10.21119 -10.21101 -10.20734 -10.20732 Alpha occ. eigenvalues -- -10.19409 -10.19195 -10.19111 -1.04897 -1.04720 Alpha occ. eigenvalues -- -0.89692 -0.83172 -0.76491 -0.74200 -0.71263 Alpha occ. eigenvalues -- -0.68336 -0.62294 -0.60304 -0.55825 -0.53224 Alpha occ. eigenvalues -- -0.53119 -0.50274 -0.49571 -0.48194 -0.47428 Alpha occ. eigenvalues -- -0.43043 -0.42831 -0.41239 -0.41158 -0.40386 Alpha occ. eigenvalues -- -0.39950 -0.36663 -0.36095 -0.35725 -0.35079 Alpha occ. eigenvalues -- -0.33804 -0.32924 -0.29823 -0.26562 -0.25249 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.09747 -0.01542 0.00662 0.07840 0.09821 Alpha virt. eigenvalues -- 0.10536 0.10769 0.14081 0.15585 0.15974 Alpha virt. eigenvalues -- 0.16132 0.16188 0.16628 0.17243 0.17790 Alpha virt. eigenvalues -- 0.18230 0.18471 0.19913 0.23363 0.24343 Alpha virt. eigenvalues -- 0.26651 0.28993 0.30091 0.30179 0.33788 Alpha virt. eigenvalues -- 0.34684 0.37774 0.43812 0.47358 0.48411 Alpha virt. eigenvalues -- 0.49888 0.50523 0.52420 0.54637 0.57453 Alpha virt. eigenvalues -- 0.57536 0.57822 0.57909 0.60324 0.61287 Alpha virt. eigenvalues -- 0.62133 0.62345 0.63903 0.65164 0.65188 Alpha virt. eigenvalues -- 0.67062 0.67281 0.67444 0.70625 0.73646 Alpha virt. eigenvalues -- 0.75923 0.77053 0.78731 0.81183 0.81491 Alpha virt. eigenvalues -- 0.82200 0.82545 0.84525 0.85148 0.86072 Alpha virt. eigenvalues -- 0.86955 0.86992 0.87818 0.91140 0.91343 Alpha virt. eigenvalues -- 0.92944 0.93868 0.94305 0.97364 1.01187 Alpha virt. eigenvalues -- 1.01253 1.02380 1.03092 1.04344 1.06579 Alpha virt. eigenvalues -- 1.09255 1.09760 1.11034 1.14025 1.21446 Alpha virt. eigenvalues -- 1.24686 1.24868 1.30200 1.32394 1.34912 Alpha virt. eigenvalues -- 1.38563 1.42797 1.43321 1.43338 1.48703 Alpha virt. eigenvalues -- 1.49247 1.53602 1.55309 1.62485 1.63046 Alpha virt. eigenvalues -- 1.66362 1.68132 1.68776 1.73453 1.76165 Alpha virt. eigenvalues -- 1.77012 1.78252 1.81115 1.81263 1.82671 Alpha virt. eigenvalues -- 1.82678 1.84149 1.86450 1.87164 1.90976 Alpha virt. eigenvalues -- 1.92592 1.93912 1.96863 1.97926 2.00778 Alpha virt. eigenvalues -- 2.04317 2.05171 2.05529 2.05679 2.06868 Alpha virt. eigenvalues -- 2.09827 2.12999 2.14970 2.17392 2.18965 Alpha virt. eigenvalues -- 2.23608 2.28067 2.28504 2.30611 2.32615 Alpha virt. eigenvalues -- 2.34414 2.41182 2.44415 2.45457 2.47360 Alpha virt. eigenvalues -- 2.50432 2.52100 2.54034 2.55539 2.58878 Alpha virt. eigenvalues -- 2.61059 2.61833 2.64796 2.67776 2.70171 Alpha virt. eigenvalues -- 2.71517 2.74219 2.75734 2.84863 2.90417 Alpha virt. eigenvalues -- 2.94332 2.94420 2.96357 2.99572 3.15134 Alpha virt. eigenvalues -- 3.19296 4.00471 4.01325 4.04498 4.21411 Alpha virt. eigenvalues -- 4.25853 4.28469 4.35569 4.36584 4.49325 Alpha virt. eigenvalues -- 4.56617 4.66876 4.74563 4.94037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14968 -19.14968 -10.28728 -10.28727 -10.22763 1 1 C 1S 0.00000 0.00002 -0.00144 0.00166 0.70167 2 2S 0.00011 0.00014 0.00035 -0.00027 0.03474 3 2PX -0.00001 0.00003 0.00015 -0.00026 0.00014 4 2PY 0.00004 -0.00010 0.00014 0.00006 0.00014 5 2PZ 0.00000 -0.00001 -0.00004 0.00009 -0.00002 6 3S -0.00250 0.00002 -0.01012 0.00289 -0.00712 7 3PX -0.00130 -0.00073 -0.00450 0.00223 -0.00086 8 3PY 0.00153 0.00075 0.00341 -0.00086 -0.00070 9 3PZ 0.00044 0.00025 0.00143 -0.00069 0.00024 10 4XX -0.00004 -0.00002 0.00027 -0.00026 -0.00683 11 4YY -0.00010 -0.00003 0.00030 -0.00025 -0.00670 12 4ZZ -0.00001 0.00005 0.00020 -0.00025 -0.00690 13 4XY -0.00003 0.00000 0.00019 -0.00016 -0.00002 14 4XZ 0.00002 0.00003 -0.00003 0.00002 -0.00003 15 4YZ 0.00000 0.00000 -0.00006 0.00006 0.00001 16 2 H 1S -0.00006 -0.00006 -0.00013 0.00008 -0.00028 17 2S -0.00059 -0.00052 -0.00131 0.00089 0.00124 18 3 C 1S 0.00000 0.00002 0.00161 0.00149 0.70195 19 2S -0.00011 0.00014 -0.00038 -0.00023 0.03476 20 2PX 0.00001 0.00003 -0.00018 -0.00024 0.00014 21 2PY 0.00004 0.00010 0.00013 -0.00007 -0.00014 22 2PZ 0.00000 -0.00001 0.00005 0.00009 -0.00002 23 3S 0.00250 -0.00005 0.01038 0.00176 -0.00713 24 3PX 0.00128 -0.00076 0.00472 0.00172 -0.00086 25 3PY 0.00151 -0.00079 0.00348 0.00048 0.00069 26 3PZ -0.00044 0.00026 -0.00150 -0.00053 0.00025 27 4XX 0.00004 -0.00002 -0.00030 -0.00023 -0.00684 28 4YY 0.00010 -0.00003 -0.00032 -0.00021 -0.00671 29 4ZZ 0.00001 0.00005 -0.00023 -0.00023 -0.00690 30 4XY -0.00003 0.00000 0.00021 0.00014 0.00002 31 4XZ -0.00002 0.00003 0.00003 0.00002 -0.00003 32 4YZ 0.00000 0.00000 -0.00006 -0.00005 -0.00001 33 4 H 1S 0.00006 -0.00006 0.00014 0.00006 -0.00028 34 2S 0.00057 -0.00054 0.00140 0.00074 0.00124 35 5 C 1S 0.00005 -0.00002 0.73988 0.66233 -0.00182 36 2S -0.00011 0.00025 0.03702 0.03276 -0.00037 37 2PX 0.00001 -0.00001 -0.00001 -0.00004 0.00018 38 2PY 0.00003 0.00000 -0.00044 -0.00046 -0.00010 39 2PZ -0.00001 0.00001 0.00005 0.00008 -0.00004 40 3S 0.00118 -0.00167 -0.01188 -0.00769 0.00269 41 3PX -0.00048 0.00066 -0.00104 -0.00101 -0.00097 42 3PY -0.00473 0.00352 -0.00859 -0.00405 0.00136 43 3PZ 0.00024 -0.00029 0.00041 0.00017 0.00022 44 4XX 0.00003 -0.00002 -0.00680 -0.00617 -0.00030 45 4YY 0.00074 -0.00064 -0.00592 -0.00551 -0.00016 46 4ZZ 0.00011 -0.00005 -0.00683 -0.00627 -0.00013 47 4XY 0.00004 -0.00003 0.00003 0.00000 0.00007 48 4XZ 0.00002 0.00000 -0.00001 -0.00006 0.00006 49 4YZ -0.00004 0.00004 -0.00003 -0.00001 -0.00002 50 6 C 1S -0.00004 0.00005 0.00095 0.00087 -0.00019 51 2S -0.00027 0.00024 -0.00044 -0.00019 -0.00009 52 2PX -0.00005 -0.00002 0.00004 0.00017 0.00006 53 2PY 0.00004 0.00007 0.00007 -0.00010 -0.00001 54 2PZ -0.00001 0.00003 -0.00004 -0.00008 -0.00002 55 3S 0.00289 -0.00150 0.00790 0.00295 -0.00004 56 3PX -0.00085 0.00072 -0.00399 -0.00187 0.00012 57 3PY 0.00088 -0.00019 0.00193 -0.00006 -0.00008 58 3PZ 0.00064 -0.00048 0.00102 0.00074 0.00000 59 4XX 0.00000 0.00001 -0.00022 -0.00017 -0.00002 60 4YY 0.00000 0.00006 -0.00018 -0.00023 0.00001 61 4ZZ -0.00004 0.00009 -0.00018 -0.00021 -0.00005 62 4XY 0.00000 0.00000 -0.00018 -0.00010 0.00002 63 4XZ -0.00001 0.00002 -0.00001 -0.00001 -0.00002 64 4YZ 0.00000 0.00001 0.00010 0.00005 -0.00001 65 7 H 1S -0.00004 0.00000 -0.00017 -0.00001 0.00001 66 2S 0.00009 -0.00006 0.00046 0.00030 -0.00002 67 8 C 1S 0.00005 0.00005 -0.00085 0.00097 -0.00019 68 2S 0.00028 0.00024 0.00042 -0.00024 -0.00009 69 2PX 0.00005 -0.00002 -0.00002 0.00017 0.00006 70 2PY 0.00004 -0.00007 0.00008 0.00009 0.00001 71 2PZ 0.00001 0.00003 0.00003 -0.00009 -0.00002 72 3S -0.00293 -0.00142 -0.00753 0.00380 -0.00004 73 3PX 0.00087 0.00069 0.00376 -0.00230 0.00012 74 3PY 0.00089 0.00017 0.00193 -0.00015 0.00008 75 3PZ -0.00065 -0.00046 -0.00094 0.00084 0.00000 76 4XX 0.00000 0.00001 0.00020 -0.00019 -0.00002 77 4YY 0.00000 0.00006 0.00015 -0.00025 0.00001 78 4ZZ 0.00004 0.00009 0.00016 -0.00023 -0.00005 79 4XY 0.00000 0.00000 -0.00017 0.00012 -0.00002 80 4XZ 0.00001 0.00002 0.00001 -0.00001 -0.00002 81 4YZ 0.00000 -0.00001 0.00009 -0.00006 0.00001 82 9 H 1S 0.00004 0.00000 0.00017 -0.00003 0.00001 83 2S -0.00009 -0.00006 -0.00043 0.00034 -0.00002 84 10 C 1S -0.00005 -0.00002 -0.66244 0.73978 -0.00182 85 2S 0.00012 0.00025 -0.03319 0.03664 -0.00037 86 2PX -0.00001 -0.00001 0.00000 -0.00004 0.00018 87 2PY 0.00003 0.00000 -0.00039 0.00051 0.00010 88 2PZ 0.00001 0.00001 -0.00004 0.00008 -0.00004 89 3S -0.00122 -0.00163 0.01096 -0.00895 0.00269 90 3PX 0.00051 0.00065 0.00093 -0.00112 -0.00097 91 3PY -0.00483 -0.00338 -0.00809 0.00497 -0.00136 92 3PZ -0.00025 -0.00028 -0.00039 0.00022 0.00022 93 4XX -0.00003 -0.00002 0.00608 -0.00688 -0.00030 94 4YY -0.00076 -0.00062 0.00528 -0.00613 -0.00016 95 4ZZ -0.00011 -0.00004 0.00609 -0.00698 -0.00013 96 4XY 0.00004 0.00003 0.00003 0.00000 -0.00007 97 4XZ -0.00002 0.00000 0.00001 -0.00006 0.00006 98 4YZ -0.00004 -0.00004 -0.00002 0.00002 0.00002 99 11 O 1S -0.69183 0.71188 0.00003 -0.00005 -0.00003 100 2S -0.01755 0.01824 0.00087 0.00043 -0.00015 101 2PX -0.00004 0.00004 0.00000 -0.00001 0.00000 102 2PY -0.00079 0.00081 -0.00005 -0.00004 0.00001 103 2PZ 0.00003 -0.00004 0.00000 0.00000 0.00000 104 3S -0.01197 0.01108 -0.00617 -0.00304 0.00068 105 3PX -0.00006 0.00001 -0.00001 0.00009 0.00007 106 3PY -0.00172 0.00144 -0.00230 -0.00151 0.00017 107 3PZ 0.00007 -0.00004 0.00010 0.00009 0.00000 108 4XX 0.00590 -0.00594 0.00059 0.00029 -0.00005 109 4YY 0.00544 -0.00553 0.00000 -0.00014 -0.00001 110 4ZZ 0.00590 -0.00595 0.00066 0.00037 -0.00011 111 4XY -0.00002 0.00001 0.00000 0.00001 -0.00002 112 4XZ 0.00000 0.00000 0.00003 0.00003 -0.00003 113 4YZ 0.00002 -0.00001 0.00003 0.00003 0.00001 114 12 O 1S 0.71184 0.69187 -0.00004 -0.00004 -0.00003 115 2S 0.01807 0.01773 -0.00082 0.00052 -0.00015 116 2PX 0.00004 0.00004 0.00000 -0.00001 0.00000 117 2PY -0.00081 -0.00078 -0.00004 0.00004 -0.00001 118 2PZ -0.00003 -0.00003 0.00000 0.00000 0.00000 119 3S 0.01229 0.01074 0.00580 -0.00370 0.00068 120 3PX 0.00006 0.00001 0.00002 0.00009 0.00007 121 3PY -0.00176 -0.00140 -0.00212 0.00175 -0.00017 122 3PZ -0.00007 -0.00003 -0.00008 0.00010 0.00000 123 4XX -0.00607 -0.00577 -0.00056 0.00035 -0.00005 124 4YY -0.00559 -0.00538 -0.00001 -0.00014 -0.00001 125 4ZZ -0.00607 -0.00578 -0.00062 0.00044 -0.00011 126 4XY -0.00002 -0.00001 0.00000 -0.00001 0.00002 127 4XZ 0.00000 0.00000 -0.00002 0.00003 -0.00003 128 4YZ 0.00002 0.00001 0.00003 -0.00003 -0.00001 129 13 C 1S 0.00001 -0.00002 -0.00011 -0.00003 0.00003 130 2S 0.00008 -0.00012 -0.00022 -0.00003 0.00002 131 2PX 0.00003 -0.00002 0.00016 0.00009 -0.00001 132 2PY -0.00002 -0.00002 -0.00005 0.00004 0.00001 133 2PZ 0.00005 -0.00003 0.00003 -0.00001 0.00001 134 3S -0.00058 0.00071 0.00043 -0.00023 -0.00017 135 3PX 0.00024 -0.00012 -0.00094 -0.00057 0.00000 136 3PY -0.00009 0.00021 -0.00032 -0.00060 -0.00010 137 3PZ -0.00020 0.00012 -0.00029 0.00018 -0.00007 138 4XX -0.00004 0.00001 -0.00016 -0.00004 0.00002 139 4YY -0.00001 -0.00001 -0.00011 -0.00005 0.00001 140 4ZZ 0.00001 -0.00005 -0.00010 0.00000 0.00002 141 4XY -0.00001 0.00001 -0.00001 0.00001 0.00000 142 4XZ -0.00001 0.00000 0.00006 0.00005 0.00000 143 4YZ 0.00000 0.00002 0.00000 -0.00001 -0.00002 144 14 C 1S -0.00001 0.00001 -0.00006 -0.00006 0.00002 145 2S -0.00004 0.00006 -0.00020 -0.00020 0.00004 146 2PX 0.00001 -0.00001 0.00004 0.00002 -0.00001 147 2PY 0.00000 0.00002 0.00001 -0.00006 0.00000 148 2PZ 0.00001 -0.00001 -0.00001 0.00001 0.00001 149 3S 0.00031 -0.00019 0.00151 0.00080 -0.00010 150 3PX -0.00010 0.00017 -0.00078 -0.00056 0.00005 151 3PY 0.00020 -0.00009 0.00027 0.00013 0.00000 152 3PZ -0.00001 -0.00003 0.00039 0.00018 -0.00005 153 4XX -0.00001 0.00000 -0.00001 0.00000 0.00002 154 4YY -0.00001 0.00002 -0.00007 -0.00005 0.00001 155 4ZZ -0.00001 0.00003 -0.00005 -0.00009 0.00001 156 4XY 0.00000 0.00000 0.00001 0.00001 -0.00001 157 4XZ -0.00001 0.00001 -0.00003 -0.00002 0.00001 158 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 159 15 C 1S 0.00001 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0.76651 163 2PZ 0.61993 164 3S 0.53386 165 3PX 0.24846 166 3PY 0.19559 167 3PZ 0.36417 168 4XX -0.00261 169 4YY 0.00395 170 4ZZ -0.01625 171 4XY 0.01143 172 4XZ 0.00526 173 4YZ 0.00833 174 16 C 1S 1.99286 175 2S 0.68467 176 2PX 0.67069 177 2PY 0.73583 178 2PZ 0.66683 179 3S 0.61122 180 3PX 0.23606 181 3PY 0.27772 182 3PZ 0.24826 183 4XX -0.00436 184 4YY 0.01234 185 4ZZ -0.00821 186 4XY 0.00544 187 4XZ 0.01023 188 4YZ 0.00960 189 17 H 1S 0.53016 190 2S 0.31726 191 18 H 1S 0.52833 192 2S 0.33473 193 19 H 1S 0.52833 194 2S 0.33473 195 20 H 1S 0.53017 196 2S 0.31727 197 21 C 1S 1.99231 198 2S 0.68504 199 2PX 0.72359 200 2PY 0.66064 201 2PZ 0.70848 202 3S 0.61320 203 3PX 0.35084 204 3PY 0.27693 205 3PZ 0.24075 206 4XX 0.00785 207 4YY -0.01022 208 4ZZ 0.00188 209 4XY 0.00318 210 4XZ 0.01435 211 4YZ 0.01049 212 22 H 1S 0.53118 213 2S 0.33375 214 23 H 1S 0.52792 215 2S 0.31635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210033 0.340136 0.432743 -0.034475 -0.025364 0.005700 2 H 0.340136 0.554058 -0.034482 -0.007046 0.003768 -0.000680 3 C 0.432743 -0.034482 5.210088 0.340131 0.387018 -0.105717 4 H -0.034475 -0.007046 0.340131 0.554055 -0.031845 0.006651 5 C -0.025364 0.003768 0.387018 -0.031845 4.466825 0.313856 6 C 0.005700 -0.000680 -0.105717 0.006651 0.313856 5.412811 7 H -0.000392 0.000018 0.004278 -0.000185 -0.027912 0.347605 8 C -0.105723 0.006650 0.005686 -0.000679 -0.013977 0.228605 9 H 0.004276 -0.000184 -0.000392 0.000018 0.001572 -0.025598 10 C 0.387035 -0.031844 -0.025361 0.003768 -0.009922 -0.013992 11 O 0.005708 -0.000068 -0.062932 0.002247 0.506012 -0.077573 12 O -0.062921 0.002246 0.005709 -0.000068 0.000011 0.003846 13 C -0.000487 0.000010 0.001488 -0.000109 -0.020817 0.336961 14 C -0.000067 0.000001 -0.000132 0.000001 0.003406 -0.035751 15 C -0.000132 0.000001 -0.000067 0.000001 0.000803 -0.026944 16 C 0.001496 -0.000109 -0.000489 0.000010 0.000092 -0.056167 17 H -0.000115 0.000000 0.000658 -0.000009 -0.002426 -0.046299 18 H 0.000000 0.000000 0.000001 0.000000 -0.000139 0.000788 19 H 0.000001 0.000000 0.000000 0.000000 0.000010 -0.000174 20 H 0.000658 -0.000009 -0.000115 0.000000 0.000069 0.005534 21 C -0.000001 -0.000009 0.000003 -0.000009 -0.005414 -0.070824 22 H 0.002035 0.000016 0.002045 0.000016 0.001794 -0.002511 23 H 0.000013 0.000000 0.000013 0.000000 -0.000065 0.006291 7 8 9 10 11 12 1 C -0.000392 -0.105723 0.004276 0.387035 0.005708 -0.062921 2 H 0.000018 0.006650 -0.000184 -0.031844 -0.000068 0.002246 3 C 0.004278 0.005686 -0.000392 -0.025361 -0.062932 0.005709 4 H -0.000185 -0.000679 0.000018 0.003768 0.002247 -0.000068 5 C -0.027912 -0.013977 0.001572 -0.009922 0.506012 0.000011 6 C 0.347605 0.228605 -0.025598 -0.013992 -0.077573 0.003846 7 H 0.557159 -0.025577 -0.006155 0.001575 -0.000838 -0.000047 8 C -0.025577 5.412641 0.347677 0.313915 0.003846 -0.077528 9 H -0.006155 0.347677 0.557130 -0.027935 -0.000047 -0.000849 10 C 0.001575 0.313915 -0.027935 4.466734 0.000011 0.505982 11 O -0.000838 0.003846 -0.000047 0.000011 8.085102 0.000000 12 O -0.000047 -0.077528 -0.000849 0.505982 0.000000 8.085146 13 C -0.027278 -0.056182 0.002115 0.000083 -0.003387 -0.000028 14 C -0.005727 -0.026936 -0.000101 0.000802 0.000169 -0.000022 15 C -0.000102 -0.035744 -0.005732 0.003403 -0.000022 0.000169 16 C 0.002110 0.336895 -0.027272 -0.020801 -0.000028 -0.003374 17 H 0.001292 0.005532 -0.000138 0.000069 0.009058 0.000001 18 H 0.001703 -0.000174 -0.000053 0.000010 0.000008 0.000000 19 H -0.000054 0.000790 0.001702 -0.000139 0.000000 0.000008 20 H -0.000138 -0.046308 0.001289 -0.002417 0.000001 0.009040 21 C 0.006192 -0.070797 0.006192 -0.005422 -0.000092 -0.000092 22 H 0.000081 -0.002519 0.000081 0.001802 -0.000062 -0.000062 23 H -0.000157 0.006290 -0.000157 -0.000065 -0.000008 -0.000008 13 14 15 16 17 18 1 C -0.000487 -0.000067 -0.000132 0.001496 -0.000115 0.000000 2 H 0.000010 0.000001 0.000001 -0.000109 0.000000 0.000000 3 C 0.001488 -0.000132 -0.000067 -0.000489 0.000658 0.000001 4 H -0.000109 0.000001 0.000001 0.000010 -0.000009 0.000000 5 C -0.020817 0.003406 0.000803 0.000092 -0.002426 -0.000139 6 C 0.336961 -0.035751 -0.026944 -0.056167 -0.046299 0.000788 7 H -0.027278 -0.005727 -0.000102 0.002110 0.001292 0.001703 8 C -0.056182 -0.026936 -0.035744 0.336895 0.005532 -0.000174 9 H 0.002115 -0.000101 -0.005732 -0.027272 -0.000138 -0.000053 10 C 0.000083 0.000802 0.003403 -0.020801 0.000069 0.000010 11 O -0.003387 0.000169 -0.000022 -0.000028 0.009058 0.000008 12 O -0.000028 -0.000022 0.000169 -0.003374 0.000001 0.000000 13 C 5.022668 0.381815 -0.062710 -0.045870 0.368500 -0.045083 14 C 0.381815 4.957289 0.658564 -0.062714 -0.032725 0.366593 15 C -0.062710 0.658564 4.957293 0.381830 0.006185 -0.045369 16 C -0.045870 -0.062714 0.381830 5.022729 0.005278 0.006190 17 H 0.368500 -0.032725 0.006185 0.005278 0.567764 -0.002210 18 H -0.045083 0.366593 -0.045369 0.006190 -0.002210 0.580208 19 H 0.006190 -0.045368 0.366595 -0.045082 -0.000114 -0.004126 20 H 0.005277 0.006185 -0.032730 0.368506 -0.000142 -0.000114 21 C 0.355566 -0.066870 -0.066888 0.355542 -0.030024 0.004925 22 H -0.039123 0.006120 0.006120 -0.039124 -0.001160 -0.000110 23 H -0.030486 0.000646 0.000645 -0.030485 -0.001555 0.000014 19 20 21 22 23 1 C 0.000001 0.000658 -0.000001 0.002035 0.000013 2 H 0.000000 -0.000009 -0.000009 0.000016 0.000000 3 C 0.000000 -0.000115 0.000003 0.002045 0.000013 4 H 0.000000 0.000000 -0.000009 0.000016 0.000000 5 C 0.000010 0.000069 -0.005414 0.001794 -0.000065 6 C -0.000174 0.005534 -0.070824 -0.002511 0.006291 7 H -0.000054 -0.000138 0.006192 0.000081 -0.000157 8 C 0.000790 -0.046308 -0.070797 -0.002519 0.006290 9 H 0.001702 0.001289 0.006192 0.000081 -0.000157 10 C -0.000139 -0.002417 -0.005422 0.001802 -0.000065 11 O 0.000000 0.000001 -0.000092 -0.000062 -0.000008 12 O 0.000008 0.009040 -0.000092 -0.000062 -0.000008 13 C 0.006190 0.005277 0.355566 -0.039123 -0.030486 14 C -0.045368 0.006185 -0.066870 0.006120 0.000646 15 C 0.366595 -0.032730 -0.066888 0.006120 0.000645 16 C -0.045082 0.368506 0.355542 -0.039124 -0.030485 17 H -0.000114 -0.000142 -0.030024 -0.001160 -0.001555 18 H -0.004126 -0.000114 0.004925 -0.000110 0.000014 19 H 0.580202 -0.002210 0.004924 -0.000110 0.000014 20 H -0.002210 0.567803 -0.030029 -0.001159 -0.001556 21 C 0.004924 -0.030029 5.161957 0.362882 0.367594 22 H -0.000110 -0.001159 0.362882 0.597275 -0.029400 23 H 0.000014 -0.001556 0.367594 -0.029400 0.556701 Mulliken charges: 1 1 C -0.160158 2 H 0.167527 3 C -0.160174 4 H 0.167527 5 C 0.452644 6 C -0.206419 7 H 0.172549 8 C -0.206384 9 H 0.172560 10 C 0.452709 11 O -0.467106 12 O -0.467157 13 C -0.149114 14 C -0.105178 15 C -0.105170 16 C -0.149164 17 H 0.152579 18 H 0.136939 19 H 0.136940 20 H 0.152563 21 C -0.279307 22 H 0.135070 23 H 0.155721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007369 3 C 0.007353 5 C 0.452644 6 C -0.033870 8 C -0.033823 10 C 0.452709 11 O -0.467106 12 O -0.467157 13 C 0.003465 14 C 0.031761 15 C 0.031770 16 C 0.003399 21 C 0.011485 Electronic spatial extent (au): = 1945.4883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6465 Y= -0.0001 Z= -0.1537 Tot= 0.6646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.9751 YY= -90.6754 ZZ= -71.8141 XY= 0.0068 XZ= -2.2068 YZ= 0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8464 YY= -13.8538 ZZ= 5.0074 XY= 0.0068 XZ= -2.2068 YZ= 0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.6418 YYY= 0.0093 ZZZ= -2.9622 XYY= 25.2833 XXY= -0.0209 XXZ= -1.0795 XZZ= -1.8123 YZZ= -0.0009 YYZ= 1.7098 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1265.2865 YYYY= -1104.4338 ZZZZ= -243.3851 XXXY= 0.0164 XXXZ= -38.9752 YYYX= 0.0396 YYYZ= 0.0131 ZZZX= 4.9717 ZZZY= -0.0033 XXYY= -382.3297 XXZZ= -263.7715 YYZZ= -187.9913 XXYZ= 0.0018 YYXZ= -6.9241 ZZXY= -0.0038 N-N= 7.816593464964D+02 E-N=-2.902053762838D+03 KE= 5.702862679446D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.149683 29.025764 2 O -19.149681 29.027338 3 O -10.287281 15.887222 4 O -10.287273 15.885283 5 O -10.227632 15.872522 6 O -10.226822 15.886680 7 O -10.211186 15.884614 8 O -10.211012 15.892946 9 O -10.207337 15.892871 10 O -10.207322 15.888134 11 O -10.194088 15.885131 12 O -10.191949 15.875063 13 O -10.191108 15.888618 14 O -1.048971 2.606677 15 O -1.047202 2.650150 16 O -0.896918 1.335366 17 O -0.831725 1.600749 18 O -0.764908 1.551781 19 O -0.742003 1.554404 20 O -0.712627 1.478587 21 O -0.683360 1.734468 22 O -0.622939 1.452558 23 O -0.603039 1.461421 24 O -0.558247 1.451915 25 O -0.532244 1.318887 26 O -0.531186 1.050454 27 O -0.502739 1.162134 28 O -0.495708 1.287139 29 O -0.481935 1.654324 30 O -0.474285 1.596016 31 O -0.430435 1.556421 32 O -0.428308 2.103475 33 O -0.412386 1.489355 34 O -0.411578 1.406080 35 O -0.403860 1.440713 36 O -0.399500 1.516613 37 O -0.366629 1.500215 38 O -0.360954 1.357114 39 O -0.357246 1.355898 40 O -0.350789 1.301440 41 O -0.338042 1.515415 42 O -0.329241 1.500515 43 O -0.298234 1.550559 44 O -0.265616 2.217145 45 O -0.252490 2.206022 46 O -0.248194 1.386943 47 V -0.097473 1.740833 48 V -0.015418 1.784097 49 V 0.006616 1.393237 50 V 0.078399 1.745765 51 V 0.098209 1.023640 52 V 0.105364 1.015147 53 V 0.107689 1.034244 54 V 0.140808 1.131182 55 V 0.155847 1.248358 56 V 0.159738 1.456139 57 V 0.161325 1.203298 58 V 0.161877 1.165030 59 V 0.166282 1.479734 60 V 0.172433 1.329418 61 V 0.177896 1.381167 62 V 0.182301 1.186606 63 V 0.184711 2.017766 64 V 0.199125 1.373075 65 V 0.233626 1.639666 66 V 0.243430 1.498928 67 V 0.266511 1.530813 68 V 0.289930 1.868882 69 V 0.300908 2.220610 70 V 0.301790 1.861016 71 V 0.337876 2.168015 72 V 0.346842 1.830072 73 V 0.377741 2.054965 74 V 0.438116 2.610937 75 V 0.473576 2.165011 76 V 0.484107 1.810443 77 V 0.498881 1.820803 78 V 0.505229 1.877200 79 V 0.524196 2.080161 80 V 0.546371 1.765410 81 V 0.574534 2.079516 82 V 0.575356 2.491964 83 V 0.578215 2.414699 84 V 0.579088 2.010118 85 V 0.603242 2.230585 86 V 0.612871 2.130600 87 V 0.621331 2.408150 88 V 0.623447 2.846153 89 V 0.639026 2.602393 90 V 0.651640 2.765411 91 V 0.651878 2.887772 92 V 0.670623 2.405540 93 V 0.672809 2.626985 94 V 0.674437 2.260922 95 V 0.706248 2.292500 96 V 0.736456 2.471647 97 V 0.759226 2.537840 98 V 0.770531 2.676777 99 V 0.787312 2.430599 100 V 0.811826 2.616316 101 V 0.814910 2.429647 102 V 0.821999 2.626912 103 V 0.825451 2.613602 104 V 0.845249 2.792688 105 V 0.851482 2.404409 106 V 0.860719 2.566961 107 V 0.869549 2.616100 108 V 0.869916 2.550528 109 V 0.878177 2.761386 110 V 0.911402 2.357127 111 V 0.913428 2.559801 112 V 0.929442 2.513527 113 V 0.938684 2.715354 114 V 0.943054 2.575243 115 V 0.973639 2.546072 116 V 1.011868 2.613419 117 V 1.012528 2.448790 118 V 1.023798 2.305940 119 V 1.030920 2.388726 120 V 1.043435 3.039865 121 V 1.065792 2.713411 122 V 1.092550 3.050373 123 V 1.097595 2.501893 124 V 1.110335 2.950878 125 V 1.140251 2.371095 126 V 1.214456 2.337293 127 V 1.246856 2.364039 128 V 1.248684 2.529051 129 V 1.301997 2.661550 130 V 1.323942 2.533566 131 V 1.349124 2.547260 132 V 1.385634 2.467690 133 V 1.427971 2.642473 134 V 1.433206 2.653720 135 V 1.433375 2.651104 136 V 1.487028 2.723161 137 V 1.492471 2.681929 138 V 1.536023 2.763581 139 V 1.553089 2.760684 140 V 1.624850 3.000248 141 V 1.630456 2.843974 142 V 1.663623 2.962242 143 V 1.681315 3.029806 144 V 1.687763 3.013737 145 V 1.734530 3.013984 146 V 1.761652 3.042161 147 V 1.770123 2.970670 148 V 1.782523 3.173534 149 V 1.811152 3.184249 150 V 1.812629 3.104098 151 V 1.826709 3.330436 152 V 1.826783 3.261406 153 V 1.841495 3.223134 154 V 1.864495 3.027920 155 V 1.871642 3.240607 156 V 1.909757 3.155460 157 V 1.925920 3.360244 158 V 1.939125 3.210231 159 V 1.968630 3.405050 160 V 1.979257 3.372627 161 V 2.007783 3.455464 162 V 2.043174 3.429591 163 V 2.051709 3.558345 164 V 2.055294 3.475741 165 V 2.056794 3.535011 166 V 2.068678 3.480562 167 V 2.098268 3.704520 168 V 2.129987 3.649367 169 V 2.149696 3.479935 170 V 2.173916 3.600078 171 V 2.189651 3.706958 172 V 2.236083 3.765020 173 V 2.280673 3.693620 174 V 2.285045 3.697788 175 V 2.306109 3.742594 176 V 2.326146 3.776279 177 V 2.344140 3.783613 178 V 2.411818 3.710994 179 V 2.444149 3.912846 180 V 2.454572 3.882899 181 V 2.473601 3.985805 182 V 2.504319 3.917556 183 V 2.520999 3.965757 184 V 2.540340 3.928336 185 V 2.555394 3.961719 186 V 2.588779 4.456941 187 V 2.610594 3.985081 188 V 2.618334 4.092357 189 V 2.647961 4.277901 190 V 2.677764 4.188665 191 V 2.701706 4.388388 192 V 2.715165 4.500292 193 V 2.742194 4.262841 194 V 2.757340 4.454934 195 V 2.848632 4.425460 196 V 2.904166 4.435796 197 V 2.943323 4.708900 198 V 2.944203 4.524027 199 V 2.963572 5.081077 200 V 2.995717 4.974297 201 V 3.151340 4.843712 202 V 3.192958 5.057182 203 V 4.004709 10.450709 204 V 4.013248 10.140207 205 V 4.044982 10.259081 206 V 4.214113 10.201238 207 V 4.258528 10.371951 208 V 4.284685 10.616403 209 V 4.355694 10.590620 210 V 4.365841 10.479338 211 V 4.493253 10.516879 212 V 4.566166 10.760098 213 V 4.668758 10.968407 214 V 4.745628 11.168489 215 V 4.940367 11.759601 Total kinetic energy from orbitals= 5.702862679446D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C11H10O2|MDF14|14- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.2918550225,0 .6714080363,0.2595174732|H,-3.1666141971,1.2450858608,0.5569128122|C,- 2.2913591809,-0.6730959008,0.2593550238|H,-3.1656778865,-1.2474896044, 0.5566634063|C,-1.1103581232,-1.4813505726,-0.1285770466|C,0.162945552 2,-0.7808780305,-0.5851680445|H,0.3728878126,-1.1798983892,-1.58279213 48|C,0.1623698823,0.7812060486,-0.5849712641|H,0.3717999468,1.18060353 25,-1.5825568169|C,-1.1113010785,1.4806205431,-0.12777502|O,-1.1660857 798,-2.7018298542,-0.0772237599|O,-1.1684774525,2.7010858356,-0.077682 3277|C,1.3710564736,-1.1276035379,0.381726979|C,2.6289796478,-0.669420 3882,-0.3384551238|C,2.6285353872,0.6710406194,-0.3385686174|C,1.37043 08755,1.1285539991,0.3817463151|H,1.346360269,-2.1615974324,0.72767564 93|H,3.3238545354,-1.3311653143,-0.8456243317|H,3.3229986891,1.3331563 54,-0.8458176534|H,1.3452147904,2.1625227984,0.7277274522|C,1.22572557 73,0.0004287442,1.4294098793|H,0.2612336611,0.0001602853,1.9523554635| H,2.0363126208,0.0006493672,2.1632996867||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-575.5767848|RMSD=6.431e-009|RMSF=4.666e-005|Dipole=0.253652 5,0.0000078,-0.0634187|Quadrupole=6.5387114,-10.2999852,3.7612739,0.00 80163,-1.673312,0.0025246|PG=C01 [X(C11H10O2)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 16 minutes 18.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 16:59:36 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2918550225,0.6714080363,0.2595174732 H,0,-3.1666141971,1.2450858608,0.5569128122 C,0,-2.2913591809,-0.6730959008,0.2593550238 H,0,-3.1656778865,-1.2474896044,0.5566634063 C,0,-1.1103581232,-1.4813505726,-0.1285770466 C,0,0.1629455522,-0.7808780305,-0.5851680445 H,0,0.3728878126,-1.1798983892,-1.5827921348 C,0,0.1623698823,0.7812060486,-0.5849712641 H,0,0.3717999468,1.1806035325,-1.5825568169 C,0,-1.1113010785,1.4806205431,-0.12777502 O,0,-1.1660857798,-2.7018298542,-0.0772237599 O,0,-1.1684774525,2.7010858356,-0.0776823277 C,0,1.3710564736,-1.1276035379,0.381726979 C,0,2.6289796478,-0.6694203882,-0.3384551238 C,0,2.6285353872,0.6710406194,-0.3385686174 C,0,1.3704308755,1.1285539991,0.3817463151 H,0,1.346360269,-2.1615974324,0.7276756493 H,0,3.3238545354,-1.3311653143,-0.8456243317 H,0,3.3229986891,1.333156354,-0.8458176534 H,0,1.3452147904,2.1625227984,0.7277274522 C,0,1.2257255773,0.0004287442,1.4294098793 H,0,0.2612336611,0.0001602853,1.9523554635 H,0,2.0363126208,0.0006493672,2.1632996867 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3445 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4827 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4827 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.5233 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.2228 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5621 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.5858 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.5233 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.5858 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.2228 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.5202 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0906 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.5464 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3405 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.5202 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0853 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0906 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.5464 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8588 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.0847 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 123.0539 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8587 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.0542 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.0846 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.5735 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 119.7868 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 120.6396 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 105.4164 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 117.3544 calculate D2E/DX2 analytically ! ! A12 A(5,6,13) 110.7024 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 111.3867 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 109.2588 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 102.6417 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 111.385 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 117.3542 calculate D2E/DX2 analytically ! ! A18 A(6,8,16) 102.6409 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 105.4224 calculate D2E/DX2 analytically ! ! A20 A(9,8,16) 109.26 calculate D2E/DX2 analytically ! ! A21 A(10,8,16) 110.6976 calculate D2E/DX2 analytically ! ! A22 A(1,10,8) 119.5732 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 119.7865 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 120.6402 calculate D2E/DX2 analytically ! ! A25 A(6,13,14) 106.001 calculate D2E/DX2 analytically ! ! A26 A(6,13,17) 112.5481 calculate D2E/DX2 analytically ! ! A27 A(6,13,21) 100.4866 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 117.0499 calculate D2E/DX2 analytically ! ! A29 A(14,13,21) 100.3043 calculate D2E/DX2 analytically ! ! A30 A(17,13,21) 118.3312 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 107.5276 calculate D2E/DX2 analytically ! ! A32 A(13,14,18) 124.5684 calculate D2E/DX2 analytically ! ! A33 A(15,14,18) 127.5809 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 107.5291 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 127.5806 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 124.5684 calculate D2E/DX2 analytically ! ! A37 A(8,16,15) 106.0035 calculate D2E/DX2 analytically ! ! A38 A(8,16,20) 112.5475 calculate D2E/DX2 analytically ! ! A39 A(8,16,21) 100.4825 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 117.0506 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 100.3062 calculate D2E/DX2 analytically ! ! A42 A(20,16,21) 118.3305 calculate D2E/DX2 analytically ! ! A43 A(13,21,16) 93.6904 calculate D2E/DX2 analytically ! ! A44 A(13,21,22) 113.9147 calculate D2E/DX2 analytically ! ! A45 A(13,21,23) 112.6564 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 113.9145 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 112.6562 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 109.3765 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0034 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.4073 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.3824 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.0216 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) -178.9586 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) 1.0316 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) 1.6174 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) -178.3923 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -1.5754 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) 178.3047 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 178.9835 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) -1.1363 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -123.1624 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) 1.487 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,13) 118.8049 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) 56.9585 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) -178.3921 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,13) -61.0742 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -121.5909 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) 0.0192 calculate D2E/DX2 analytically ! ! D21 D(5,6,8,16) 121.6096 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) 0.0127 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 121.6228 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,16) -116.7868 calculate D2E/DX2 analytically ! ! D25 D(13,6,8,9) 116.8119 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,10) -121.578 calculate D2E/DX2 analytically ! ! D27 D(13,6,8,16) 0.0124 calculate D2E/DX2 analytically ! ! D28 D(5,6,13,14) 166.6325 calculate D2E/DX2 analytically ! ! D29 D(5,6,13,17) 37.4852 calculate D2E/DX2 analytically ! ! D30 D(5,6,13,21) -89.3437 calculate D2E/DX2 analytically ! ! D31 D(7,6,13,14) 50.9701 calculate D2E/DX2 analytically ! ! D32 D(7,6,13,17) -78.1772 calculate D2E/DX2 analytically ! ! D33 D(7,6,13,21) 154.9939 calculate D2E/DX2 analytically ! ! D34 D(8,6,13,14) -67.3397 calculate D2E/DX2 analytically ! ! D35 D(8,6,13,17) 163.513 calculate D2E/DX2 analytically ! ! D36 D(8,6,13,21) 36.6842 calculate D2E/DX2 analytically ! ! D37 D(6,8,10,1) -1.526 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,12) 178.4839 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,1) 123.1259 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,12) -56.8643 calculate D2E/DX2 analytically ! ! D41 D(16,8,10,1) -118.8389 calculate D2E/DX2 analytically ! ! D42 D(16,8,10,12) 61.1709 calculate D2E/DX2 analytically ! ! D43 D(6,8,16,15) 67.3201 calculate D2E/DX2 analytically ! ! D44 D(6,8,16,20) -163.5301 calculate D2E/DX2 analytically ! ! D45 D(6,8,16,21) -36.705 calculate D2E/DX2 analytically ! ! D46 D(9,8,16,15) -50.9878 calculate D2E/DX2 analytically ! ! D47 D(9,8,16,20) 78.162 calculate D2E/DX2 analytically ! ! D48 D(9,8,16,21) -155.0129 calculate D2E/DX2 analytically ! ! D49 D(10,8,16,15) -166.6555 calculate D2E/DX2 analytically ! ! D50 D(10,8,16,20) -37.5057 calculate D2E/DX2 analytically ! ! D51 D(10,8,16,21) 89.3194 calculate D2E/DX2 analytically ! ! D52 D(6,13,14,15) 70.7654 calculate D2E/DX2 analytically ! ! D53 D(6,13,14,18) -103.1255 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,15) -162.7691 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,18) 23.34 calculate D2E/DX2 analytically ! ! D56 D(21,13,14,15) -33.3917 calculate D2E/DX2 analytically ! ! D57 D(21,13,14,18) 152.7174 calculate D2E/DX2 analytically ! ! D58 D(6,13,21,16) -58.4774 calculate D2E/DX2 analytically ! ! D59 D(6,13,21,22) 59.7495 calculate D2E/DX2 analytically ! ! D60 D(6,13,21,23) -174.9137 calculate D2E/DX2 analytically ! ! D61 D(14,13,21,16) 50.0999 calculate D2E/DX2 analytically ! ! D62 D(14,13,21,22) 168.3269 calculate D2E/DX2 analytically ! ! D63 D(14,13,21,23) -66.3364 calculate D2E/DX2 analytically ! ! D64 D(17,13,21,16) 178.6458 calculate D2E/DX2 analytically ! ! D65 D(17,13,21,22) -63.1273 calculate D2E/DX2 analytically ! ! D66 D(17,13,21,23) 62.2094 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 0.0096 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,19) -173.6541 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 173.6609 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,19) -0.0028 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,8) -70.7778 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,20) 162.7548 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,21) 33.3762 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,8) 103.125 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,20) -23.3424 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,21) -152.721 calculate D2E/DX2 analytically ! ! D77 D(8,16,21,13) 58.4849 calculate D2E/DX2 analytically ! ! D78 D(8,16,21,22) -59.7422 calculate D2E/DX2 analytically ! ! D79 D(8,16,21,23) 174.9214 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,13) -50.0945 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) -168.3216 calculate D2E/DX2 analytically ! ! D82 D(15,16,21,23) 66.3419 calculate D2E/DX2 analytically ! ! D83 D(20,16,21,13) -178.6425 calculate D2E/DX2 analytically ! ! D84 D(20,16,21,22) 63.1304 calculate D2E/DX2 analytically ! ! D85 D(20,16,21,23) -62.2061 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291855 0.671408 0.259517 2 1 0 -3.166614 1.245086 0.556913 3 6 0 -2.291359 -0.673096 0.259355 4 1 0 -3.165678 -1.247490 0.556663 5 6 0 -1.110358 -1.481351 -0.128577 6 6 0 0.162946 -0.780878 -0.585168 7 1 0 0.372888 -1.179898 -1.582792 8 6 0 0.162370 0.781206 -0.584971 9 1 0 0.371800 1.180604 -1.582557 10 6 0 -1.111301 1.480621 -0.127775 11 8 0 -1.166086 -2.701830 -0.077224 12 8 0 -1.168477 2.701086 -0.077682 13 6 0 1.371056 -1.127604 0.381727 14 6 0 2.628980 -0.669420 -0.338455 15 6 0 2.628535 0.671041 -0.338569 16 6 0 1.370431 1.128554 0.381746 17 1 0 1.346360 -2.161597 0.727676 18 1 0 3.323855 -1.331165 -0.845624 19 1 0 3.322999 1.333156 -0.845818 20 1 0 1.345215 2.162523 0.727727 21 6 0 1.225726 0.000429 1.429410 22 1 0 0.261234 0.000160 1.952355 23 1 0 2.036313 0.000649 2.163300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087545 0.000000 3 C 1.344504 2.129327 0.000000 4 H 2.129326 2.492576 1.087545 0.000000 5 C 2.486146 3.483036 1.482744 2.179125 0.000000 6 C 2.974672 4.061385 2.597777 3.549822 1.523299 7 H 3.731259 4.794472 3.278501 4.135612 2.098960 8 C 2.597775 3.549820 2.974671 4.061384 2.635772 9 H 3.278350 4.135440 3.731120 4.794335 3.375922 10 C 1.482743 2.179125 2.486142 3.483031 2.961971 11 O 3.572042 4.470166 2.344203 2.552506 1.222830 12 O 2.344200 2.552488 3.572053 4.470174 4.183150 13 C 4.082683 5.123553 3.692538 4.541688 2.557922 14 C 5.135173 6.168949 4.956523 5.891813 3.832222 15 C 4.956607 5.891958 5.135132 6.168882 4.319283 16 C 3.692731 4.541920 4.082846 5.123716 3.636804 17 H 4.634836 5.656995 3.958278 4.606878 2.689121 18 H 6.063648 7.122525 5.760613 6.639838 4.494325 19 H 5.760752 6.640067 6.063618 7.122472 5.300051 20 H 3.958651 4.607328 4.635167 5.657349 4.476707 21 C 3.767258 4.647910 3.767300 4.647947 3.174946 22 H 3.136006 3.904772 3.136121 3.904908 2.899382 23 H 4.775703 5.585656 4.775739 5.585681 4.165400 6 7 8 9 10 6 C 0.000000 7 H 1.094782 0.000000 8 C 1.562084 2.210406 0.000000 9 H 2.210388 2.360502 1.094786 0.000000 10 C 2.635771 3.376130 1.523301 2.099045 0.000000 11 O 2.390479 2.636560 3.762199 4.438965 4.183115 12 O 3.762220 4.438829 2.390488 2.636090 1.222830 13 C 1.585761 2.204180 2.457434 3.191355 3.636554 14 C 2.480849 2.626578 2.872151 3.172576 4.319347 15 C 2.871935 3.172068 2.480892 2.626788 3.832262 16 C 2.457412 3.191153 1.585751 2.204191 2.557842 17 H 2.242859 2.692516 3.432924 4.178187 4.476343 18 H 3.219006 3.045407 3.811173 3.945463 5.300194 19 H 3.810907 3.944836 3.219047 3.045592 4.494479 20 H 3.432938 4.178002 2.242841 2.692418 2.689116 21 C 2.408000 3.345723 2.407918 3.345735 3.174506 22 H 2.656823 3.728575 2.656658 3.728441 2.898716 23 H 3.416777 4.265428 3.416712 4.265482 4.164950 11 12 13 14 15 11 O 0.000000 12 O 5.402916 0.000000 13 C 3.020913 4.617267 0.000000 14 C 4.312940 5.084191 1.520186 0.000000 15 C 5.083671 4.313520 2.309805 1.340461 0.000000 16 C 4.616970 3.021587 2.256158 2.309837 1.520197 17 H 2.692972 5.533417 1.090612 2.237932 3.287049 18 H 4.756966 6.085214 2.315437 1.085347 2.179312 19 H 6.084713 4.757586 3.372282 2.179310 1.085347 20 H 5.533218 2.693953 3.308371 3.287050 2.237950 21 C 3.910615 3.911149 1.546356 2.354393 2.354431 22 H 3.668403 3.668804 2.229447 3.361900 3.361924 23 H 4.751704 4.752372 2.211226 2.656883 2.656971 16 17 18 19 20 16 C 0.000000 17 H 3.308375 0.000000 18 H 3.372317 2.659958 0.000000 19 H 2.315447 4.312341 2.664322 0.000000 20 H 1.090610 4.324120 4.312344 2.659985 0.000000 21 C 1.546352 2.276256 3.369135 3.369181 2.276244 22 H 2.229440 2.711187 4.356692 4.356725 2.711188 23 H 2.211221 2.685584 3.533429 3.533543 2.685550 21 22 23 21 C 0.000000 22 H 1.097140 0.000000 23 H 1.093456 1.787569 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335825 0.671795 0.186409 2 1 0 -3.213872 1.245621 0.473658 3 6 0 -2.335562 -0.672709 0.186227 4 1 0 -3.213367 -1.246955 0.473373 5 6 0 -1.150286 -1.481163 -0.188009 6 6 0 0.128345 -0.780905 -0.629802 7 1 0 0.349764 -1.179946 -1.624934 8 6 0 0.128040 0.781179 -0.629582 9 1 0 0.349085 1.180556 -1.624667 10 6 0 -1.150721 1.480808 -0.187163 11 8 0 -1.206818 -2.701633 -0.137328 12 8 0 -1.208262 2.701283 -0.137713 13 6 0 1.325110 -1.127858 0.351021 14 6 0 2.591374 -0.669882 -0.354527 15 6 0 2.591165 0.670579 -0.354621 16 6 0 1.324878 1.128300 0.351075 17 1 0 1.296227 -2.161853 0.696641 18 1 0 3.291964 -1.331740 -0.853623 19 1 0 3.291575 1.332581 -0.853776 20 1 0 1.295835 2.162267 0.696761 21 6 0 1.167846 0.000182 1.396971 22 1 0 0.197359 0.000074 1.908705 23 1 0 1.969874 0.000249 2.140204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1766475 0.9408637 0.5936380 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.414069735478 1.269509275292 0.352261046689 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.414069735478 1.269509275292 0.352261046689 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.414069735478 1.269509275292 0.352261046689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.414069735478 1.269509275292 0.352261046689 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -6.073337167068 2.353882570259 0.895084081818 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -6.073337167068 2.353882570259 0.895084081818 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -4.413572456130 -1.271235069755 0.351917435864 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -4.413572456130 -1.271235069755 0.351917435864 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -4.413572456130 -1.271235069755 0.351917435864 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -4.413572456130 -1.271235069755 0.351917435864 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -6.072384138791 -2.356402653064 0.894545239218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -6.072384138791 -2.356402653064 0.894545239218 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.173725378124 -2.798992575995 -0.355286023616 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -2.173725378124 -2.798992575995 -0.355286023616 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -2.173725378124 -2.798992575995 -0.355286023616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.173725378124 -2.798992575995 -0.355286023616 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 0.242537487030 -1.475697182549 -1.190152816328 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 0.242537487030 -1.475697182549 -1.190152816328 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 0.242537487030 -1.475697182549 -1.190152816328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 0.242537487030 -1.475697182549 -1.190152816328 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.660958396275 -2.229774224713 -3.070679392366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.660958396275 -2.229774224713 -3.070679392366 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 0.241960338267 1.476214061908 -1.189738394199 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 0.241960338267 1.476214061908 -1.189738394199 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 0.241960338267 1.476214061908 -1.189738394199 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 0.241960338267 1.476214061908 -1.189738394199 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 0.659675759587 2.230928226477 -3.070175155739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 0.659675759587 2.230928226477 -3.070175155739 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.174548325340 2.798321846113 -0.353686510145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.174548325340 2.798321846113 -0.353686510145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.174548325340 2.798321846113 -0.353686510145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.174548325340 2.798321846113 -0.353686510145 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.280555170635 -5.105347359207 -0.259512323118 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.280555170635 -5.105347359207 -0.259512323118 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.280555170635 -5.105347359207 -0.259512323118 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.280555170635 -5.105347359207 -0.259512323118 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.283283344290 5.104684260164 -0.260240307417 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.283283344290 5.104684260164 -0.260240307417 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.283283344290 5.104684260164 -0.260240307417 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.283283344290 5.104684260164 -0.260240307417 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.504095833126 -2.131342616943 0.663333943206 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 2.504095833126 -2.131342616943 0.663333943206 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 2.504095833126 -2.131342616943 0.663333943206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.504095833126 -2.131342616943 0.663333943206 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 4.896987893624 -1.265894431023 -0.669959763831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 4.896987893624 -1.265894431023 -0.669959763831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 4.896987893624 -1.265894431023 -0.669959763831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 4.896987893624 -1.265894431023 -0.669959763831 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 4.896592791380 1.267209876346 -0.670136587975 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 4.896592791380 1.267209876346 -0.670136587975 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 4.896592791380 1.267209876346 -0.670136587975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 4.896592791380 1.267209876346 -0.670136587975 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 2.503657029383 2.132177380992 0.663436496745 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 175 - 178 2.503657029383 2.132177380992 0.663436496745 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 179 - 182 2.503657029383 2.132177380992 0.663436496745 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 2.503657029383 2.132177380992 0.663436496745 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 2.449513550255 -4.085310620482 1.316460968535 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 2.449513550255 -4.085310620482 1.316460968535 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 6.220910657961 -2.516624447785 -1.613113515520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 6.220910657961 -2.516624447785 -1.613113515520 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 6.220175986592 2.518214046264 -1.613403420477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 6.220175986592 2.518214046264 -1.613403420477 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 2.448773379758 4.086092631965 1.316686552958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 2.448773379758 4.086092631965 1.316686552958 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 2.206908653689 0.000344385262 2.639892209674 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 66 SP 3 bf 198 - 201 2.206908653689 0.000344385262 2.639892209674 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 67 SP 1 bf 202 - 205 2.206908653689 0.000344385262 2.639892209674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 2.206908653689 0.000344385262 2.639892209674 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 0.372954058842 0.000138914587 3.606929597370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 0.372954058842 0.000138914587 3.606929597370 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 3.722522847438 0.000470650935 4.044399871965 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 3.722522847438 0.000470650935 4.044399871965 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.6593464964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_products_ex2_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.576784781 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.05D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 4.20D+01 9.49D-01. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.04D+00 1.40D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 4.06D-03 1.12D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 5.76D-06 3.40D-04. 58 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 4.77D-09 7.68D-06. 8 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 4.05D-12 2.64D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 3.48D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 106.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14968 -19.14968 -10.28728 -10.28727 -10.22763 Alpha occ. eigenvalues -- -10.22682 -10.21119 -10.21101 -10.20734 -10.20732 Alpha occ. eigenvalues -- -10.19409 -10.19195 -10.19111 -1.04897 -1.04720 Alpha occ. eigenvalues -- -0.89692 -0.83172 -0.76491 -0.74200 -0.71263 Alpha occ. eigenvalues -- -0.68336 -0.62294 -0.60304 -0.55825 -0.53224 Alpha occ. eigenvalues -- -0.53119 -0.50274 -0.49571 -0.48194 -0.47428 Alpha occ. eigenvalues -- -0.43043 -0.42831 -0.41239 -0.41158 -0.40386 Alpha occ. eigenvalues -- -0.39950 -0.36663 -0.36095 -0.35725 -0.35079 Alpha occ. eigenvalues -- -0.33804 -0.32924 -0.29823 -0.26562 -0.25249 Alpha occ. eigenvalues -- -0.24819 Alpha virt. eigenvalues -- -0.09747 -0.01542 0.00662 0.07840 0.09821 Alpha virt. eigenvalues -- 0.10536 0.10769 0.14081 0.15585 0.15974 Alpha virt. eigenvalues -- 0.16132 0.16188 0.16628 0.17243 0.17790 Alpha virt. eigenvalues -- 0.18230 0.18471 0.19913 0.23363 0.24343 Alpha virt. eigenvalues -- 0.26651 0.28993 0.30091 0.30179 0.33788 Alpha virt. eigenvalues -- 0.34684 0.37774 0.43812 0.47358 0.48411 Alpha virt. eigenvalues -- 0.49888 0.50523 0.52420 0.54637 0.57453 Alpha virt. eigenvalues -- 0.57536 0.57822 0.57909 0.60324 0.61287 Alpha virt. eigenvalues -- 0.62133 0.62345 0.63903 0.65164 0.65188 Alpha virt. eigenvalues -- 0.67062 0.67281 0.67444 0.70625 0.73646 Alpha virt. eigenvalues -- 0.75923 0.77053 0.78731 0.81183 0.81491 Alpha virt. eigenvalues -- 0.82200 0.82545 0.84525 0.85148 0.86072 Alpha virt. eigenvalues -- 0.86955 0.86992 0.87818 0.91140 0.91343 Alpha virt. eigenvalues -- 0.92944 0.93868 0.94305 0.97364 1.01187 Alpha virt. eigenvalues -- 1.01253 1.02380 1.03092 1.04344 1.06579 Alpha virt. eigenvalues -- 1.09255 1.09760 1.11034 1.14025 1.21446 Alpha virt. eigenvalues -- 1.24686 1.24868 1.30200 1.32394 1.34912 Alpha virt. eigenvalues -- 1.38563 1.42797 1.43321 1.43338 1.48703 Alpha virt. eigenvalues -- 1.49247 1.53602 1.55309 1.62485 1.63046 Alpha virt. eigenvalues -- 1.66362 1.68132 1.68776 1.73453 1.76165 Alpha virt. eigenvalues -- 1.77012 1.78252 1.81115 1.81263 1.82671 Alpha virt. eigenvalues -- 1.82678 1.84150 1.86450 1.87164 1.90976 Alpha virt. eigenvalues -- 1.92592 1.93912 1.96863 1.97926 2.00778 Alpha virt. eigenvalues -- 2.04317 2.05171 2.05529 2.05679 2.06868 Alpha virt. eigenvalues -- 2.09827 2.12999 2.14970 2.17392 2.18965 Alpha virt. eigenvalues -- 2.23608 2.28067 2.28504 2.30611 2.32615 Alpha virt. eigenvalues -- 2.34414 2.41182 2.44415 2.45457 2.47360 Alpha virt. eigenvalues -- 2.50432 2.52100 2.54034 2.55539 2.58878 Alpha virt. eigenvalues -- 2.61059 2.61833 2.64796 2.67776 2.70171 Alpha virt. eigenvalues -- 2.71517 2.74219 2.75734 2.84863 2.90417 Alpha virt. eigenvalues -- 2.94332 2.94420 2.96357 2.99572 3.15134 Alpha virt. eigenvalues -- 3.19296 4.00471 4.01325 4.04498 4.21411 Alpha virt. eigenvalues -- 4.25853 4.28469 4.35569 4.36584 4.49325 Alpha virt. eigenvalues -- 4.56617 4.66876 4.74563 4.94037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14968 -19.14968 -10.28728 -10.28727 -10.22763 1 1 C 1S 0.00000 0.00002 -0.00143 0.00167 0.70156 2 2S -0.00009 0.00016 0.00035 -0.00027 0.03474 3 2PX 0.00002 0.00003 0.00015 -0.00026 0.00014 4 2PY -0.00005 -0.00009 0.00014 0.00005 0.00014 5 2PZ -0.00001 -0.00001 -0.00004 0.00009 -0.00002 6 3S 0.00247 -0.00038 -0.01011 0.00293 -0.00711 7 3PX 0.00117 -0.00093 -0.00449 0.00225 -0.00086 8 3PY -0.00140 0.00098 0.00341 -0.00087 -0.00070 9 3PZ -0.00040 0.00032 0.00143 -0.00069 0.00024 10 4XX 0.00004 -0.00002 0.00027 -0.00026 -0.00683 11 4YY 0.00010 -0.00005 0.00030 -0.00025 -0.00670 12 4ZZ 0.00001 0.00005 0.00020 -0.00025 -0.00690 13 4XY 0.00002 -0.00001 0.00019 -0.00016 -0.00002 14 4XZ -0.00001 0.00003 -0.00003 0.00002 -0.00003 15 4YZ 0.00000 0.00000 -0.00006 0.00006 0.00001 16 2 H 1S 0.00005 -0.00007 -0.00013 0.00008 -0.00028 17 2S 0.00050 -0.00061 -0.00131 0.00090 0.00124 18 3 C 1S 0.00001 0.00002 0.00162 0.00149 0.70207 19 2S 0.00013 0.00013 -0.00038 -0.00023 0.03476 20 2PX -0.00001 0.00004 -0.00018 -0.00024 0.00014 21 2PY -0.00002 0.00010 0.00013 -0.00007 -0.00014 22 2PZ 0.00000 -0.00001 0.00006 0.00009 -0.00002 23 3S -0.00248 0.00035 0.01038 0.00172 -0.00713 24 3PX -0.00138 -0.00055 0.00472 0.00170 -0.00086 25 3PY -0.00162 -0.00054 0.00349 0.00046 0.00069 26 3PZ 0.00047 0.00019 -0.00150 -0.00052 0.00025 27 4XX -0.00004 -0.00001 -0.00030 -0.00023 -0.00684 28 4YY -0.00011 -0.00002 -0.00033 -0.00021 -0.00671 29 4ZZ 0.00000 0.00005 -0.00023 -0.00023 -0.00690 30 4XY 0.00003 0.00000 0.00021 0.00014 0.00002 31 4XZ 0.00002 0.00003 0.00003 0.00002 -0.00003 32 4YZ 0.00000 0.00000 -0.00006 -0.00005 -0.00001 33 4 H 1S -0.00007 -0.00005 0.00014 0.00006 -0.00028 34 2S -0.00065 -0.00044 0.00140 0.00074 0.00124 35 5 C 1S -0.00006 -0.00001 0.74241 0.65948 -0.00182 36 2S 0.00015 0.00023 0.03715 0.03262 -0.00037 37 2PX -0.00001 0.00000 -0.00001 -0.00004 0.00018 38 2PY -0.00003 0.00001 -0.00044 -0.00046 -0.00010 39 2PZ 0.00002 0.00001 0.00005 0.00008 -0.00004 40 3S -0.00143 -0.00146 -0.01191 -0.00764 0.00269 41 3PX 0.00058 0.00058 -0.00105 -0.00101 -0.00098 42 3PY 0.00523 0.00272 -0.00861 -0.00402 0.00136 43 3PZ -0.00029 -0.00025 0.00041 0.00017 0.00022 44 4XX -0.00003 -0.00001 -0.00683 -0.00614 -0.00030 45 4YY -0.00083 -0.00052 -0.00594 -0.00549 -0.00016 46 4ZZ -0.00012 -0.00003 -0.00685 -0.00624 -0.00013 47 4XY -0.00005 -0.00002 0.00003 0.00000 0.00007 48 4XZ -0.00002 0.00000 -0.00001 -0.00006 0.00006 49 4YZ 0.00005 0.00003 -0.00003 -0.00001 -0.00002 50 6 C 1S 0.00005 0.00004 0.00095 0.00086 -0.00019 51 2S 0.00031 0.00020 -0.00044 -0.00019 -0.00009 52 2PX 0.00005 -0.00003 0.00004 0.00017 0.00006 53 2PY -0.00003 0.00008 0.00007 -0.00010 -0.00001 54 2PZ 0.00002 0.00002 -0.00004 -0.00008 -0.00002 55 3S -0.00309 -0.00102 0.00791 0.00292 -0.00004 56 3PX 0.00095 0.00057 -0.00400 -0.00185 0.00012 57 3PY -0.00090 -0.00005 0.00193 -0.00007 -0.00008 58 3PZ -0.00070 -0.00037 0.00103 0.00073 0.00000 59 4XX 0.00000 0.00001 -0.00022 -0.00017 -0.00002 60 4YY 0.00001 0.00006 -0.00018 -0.00023 0.00001 61 4ZZ 0.00005 0.00009 -0.00018 -0.00021 -0.00005 62 4XY 0.00000 0.00000 -0.00018 -0.00010 0.00002 63 4XZ 0.00001 0.00002 -0.00001 -0.00001 -0.00002 64 4YZ 0.00000 0.00001 0.00010 0.00005 -0.00001 65 7 H 1S 0.00004 0.00000 -0.00017 -0.00001 0.00001 66 2S -0.00010 -0.00005 0.00047 0.00029 -0.00002 67 8 C 1S -0.00004 0.00006 -0.00084 0.00097 -0.00019 68 2S -0.00024 0.00028 0.00042 -0.00024 -0.00009 69 2PX -0.00005 -0.00001 -0.00002 0.00017 0.00006 70 2PY -0.00005 -0.00007 0.00008 0.00009 0.00001 71 2PZ -0.00001 0.00003 0.00003 -0.00009 -0.00002 72 3S 0.00267 -0.00186 -0.00751 0.00383 -0.00004 73 3PX -0.00075 0.00082 0.00375 -0.00231 0.00012 74 3PY -0.00085 0.00031 0.00193 -0.00016 0.00008 75 3PZ 0.00057 -0.00056 -0.00094 0.00085 0.00000 76 4XX 0.00001 0.00001 0.00020 -0.00019 -0.00002 77 4YY 0.00001 0.00006 0.00015 -0.00025 0.00001 78 4ZZ -0.00002 0.00010 0.00016 -0.00023 -0.00005 79 4XY 0.00000 0.00000 -0.00017 0.00012 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-0.00003 100 2S 0.02023 0.01522 0.00087 0.00043 -0.00015 101 2PX 0.00005 0.00004 0.00000 -0.00001 0.00000 102 2PY 0.00090 0.00067 -0.00005 -0.00004 0.00001 103 2PZ -0.00004 -0.00003 0.00000 0.00000 0.00000 104 3S 0.01358 0.00904 -0.00618 -0.00302 0.00068 105 3PX 0.00006 0.00000 -0.00001 0.00009 0.00007 106 3PY 0.00192 0.00115 -0.00231 -0.00150 0.00017 107 3PZ -0.00008 -0.00003 0.00010 0.00009 0.00000 108 4XX -0.00677 -0.00493 0.00059 0.00028 -0.00005 109 4YY -0.00625 -0.00460 0.00000 -0.00014 -0.00001 110 4ZZ -0.00677 -0.00494 0.00066 0.00037 -0.00011 111 4XY 0.00003 0.00001 0.00000 0.00001 -0.00002 112 4XZ 0.00000 0.00000 0.00003 0.00003 -0.00003 113 4YZ -0.00002 -0.00001 0.00003 0.00003 0.00001 114 12 O 1S -0.59306 0.79604 -0.00004 -0.00004 -0.00003 115 2S -0.01502 0.02037 -0.00082 0.00053 -0.00015 116 2PX -0.00003 0.00005 0.00000 -0.00001 0.00000 117 2PY 0.00067 -0.00090 -0.00004 0.00004 -0.00001 118 2PZ 0.00003 -0.00004 0.00000 0.00000 0.00000 119 3S -0.01043 0.01255 0.00578 -0.00372 0.00068 120 3PX -0.00006 0.00002 0.00002 0.00009 0.00007 121 3PY 0.00151 -0.00166 -0.00211 0.00176 -0.00017 122 3PZ 0.00007 -0.00005 -0.00008 0.00010 0.00000 123 4XX 0.00508 -0.00666 -0.00056 0.00035 -0.00005 124 4YY 0.00467 -0.00620 -0.00001 -0.00014 -0.00001 125 4ZZ 0.00507 -0.00667 -0.00062 0.00045 -0.00011 126 4XY 0.00002 -0.00002 0.00000 -0.00001 0.00002 127 4XZ 0.00000 0.00000 -0.00002 0.00003 -0.00003 128 4YZ -0.00002 0.00002 0.00003 -0.00003 -0.00001 129 13 C 1S -0.00001 -0.00002 -0.00011 -0.00003 0.00003 130 2S -0.00010 -0.00011 -0.00022 -0.00003 0.00002 131 2PX -0.00003 -0.00001 0.00016 0.00009 -0.00001 132 2PY 0.00001 -0.00002 -0.00005 0.00004 0.00001 133 2PZ -0.00006 -0.00002 0.00003 -0.00001 0.00001 134 3S 0.00069 0.00061 0.00042 -0.00023 -0.00017 135 3PX -0.00026 -0.00008 -0.00094 -0.00056 0.00000 136 3PY 0.00012 0.00019 -0.00032 -0.00059 -0.00010 137 3PZ 0.00022 0.00009 -0.00029 0.00018 -0.00007 138 4XX 0.00005 0.00000 -0.00016 -0.00004 0.00002 139 4YY 0.00001 -0.00002 -0.00011 -0.00005 0.00001 140 4ZZ -0.00002 -0.00004 -0.00010 0.00000 0.00002 141 4XY 0.00001 0.00001 -0.00001 0.00001 0.00000 142 4XZ 0.00001 0.00000 0.00006 0.00005 0.00000 143 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 144 14 C 1S 0.00001 0.00001 -0.00006 -0.00006 0.00002 145 2S 0.00005 0.00005 -0.00020 -0.00020 0.00004 146 2PX -0.00001 0.00000 0.00004 0.00002 -0.00001 147 2PY 0.00000 0.00002 0.00001 -0.00006 0.00000 148 2PZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 149 3S -0.00034 -0.00014 0.00151 0.00080 -0.00010 150 3PX 0.00012 0.00015 -0.00078 -0.00055 0.00005 151 3PY -0.00021 -0.00006 0.00027 0.00013 0.00000 152 3PZ 0.00000 -0.00003 0.00039 0.00018 -0.00005 153 4XX 0.00001 0.00000 -0.00001 0.00000 0.00002 154 4YY 0.00001 0.00001 -0.00007 -0.00005 0.00001 155 4ZZ 0.00002 0.00003 -0.00005 -0.00009 0.00001 156 4XY 0.00000 0.00000 0.00001 0.00001 -0.00001 157 4XZ 0.00001 0.00001 -0.00003 -0.00002 0.00001 158 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 159 15 C 1S -0.00001 0.00001 0.00005 -0.00007 0.00002 160 2S -0.00003 0.00006 0.00017 -0.00022 0.00004 161 2PX 0.00001 -0.00001 -0.00004 0.00002 -0.00001 162 2PY 0.00000 -0.00002 0.00002 0.00006 0.00000 163 2PZ 0.00001 -0.00001 0.00001 0.00001 0.00001 164 3S 0.00028 -0.00022 -0.00141 0.00097 -0.00010 165 3PX -0.00008 0.00018 0.00071 -0.00064 0.00005 166 3PY -0.00019 0.00012 0.00026 -0.00016 0.00000 167 3PZ -0.00001 -0.00003 -0.00037 0.00022 -0.00005 168 4XX -0.00001 0.00000 0.00001 0.00000 0.00002 169 4YY -0.00001 0.00002 0.00007 -0.00006 0.00001 170 4ZZ -0.00001 0.00003 0.00004 -0.00010 0.00001 171 4XY 0.00000 0.00000 0.00000 -0.00001 0.00001 172 4XZ -0.00001 0.00001 0.00003 -0.00002 0.00001 173 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 174 16 C 1S 0.00001 -0.00002 0.00011 -0.00004 0.00003 175 2S 0.00006 -0.00013 0.00022 -0.00005 0.00002 176 2PX 0.00003 -0.00002 -0.00015 0.00011 -0.00001 177 2PY 0.00002 0.00002 -0.00005 -0.00003 -0.00001 178 2PZ 0.00005 -0.00004 -0.00003 -0.00001 0.00001 179 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0.340136 0.554058 -0.034482 -0.007046 0.003768 -0.000680 3 C 0.432743 -0.034482 5.210089 0.340131 0.387018 -0.105717 4 H -0.034475 -0.007046 0.340131 0.554055 -0.031845 0.006651 5 C -0.025364 0.003768 0.387018 -0.031845 4.466825 0.313857 6 C 0.005700 -0.000680 -0.105717 0.006651 0.313857 5.412810 7 H -0.000392 0.000018 0.004278 -0.000185 -0.027912 0.347605 8 C -0.105723 0.006650 0.005686 -0.000679 -0.013977 0.228605 9 H 0.004276 -0.000184 -0.000392 0.000018 0.001572 -0.025598 10 C 0.387035 -0.031844 -0.025361 0.003768 -0.009922 -0.013992 11 O 0.005708 -0.000068 -0.062932 0.002247 0.506012 -0.077573 12 O -0.062921 0.002246 0.005709 -0.000068 0.000011 0.003846 13 C -0.000487 0.000010 0.001488 -0.000109 -0.020817 0.336961 14 C -0.000067 0.000001 -0.000132 0.000001 0.003406 -0.035751 15 C -0.000132 0.000001 -0.000067 0.000001 0.000803 -0.026944 16 C 0.001496 -0.000109 -0.000489 0.000010 0.000092 -0.056167 17 H -0.000115 0.000000 0.000658 -0.000009 -0.002426 -0.046299 18 H 0.000000 0.000000 0.000001 0.000000 -0.000139 0.000788 19 H 0.000001 0.000000 0.000000 0.000000 0.000010 -0.000174 20 H 0.000658 -0.000009 -0.000115 0.000000 0.000069 0.005534 21 C -0.000001 -0.000009 0.000003 -0.000009 -0.005414 -0.070824 22 H 0.002035 0.000016 0.002045 0.000016 0.001794 -0.002511 23 H 0.000013 0.000000 0.000013 0.000000 -0.000065 0.006291 7 8 9 10 11 12 1 C -0.000392 -0.105723 0.004276 0.387035 0.005708 -0.062921 2 H 0.000018 0.006650 -0.000184 -0.031844 -0.000068 0.002246 3 C 0.004278 0.005686 -0.000392 -0.025361 -0.062932 0.005709 4 H -0.000185 -0.000679 0.000018 0.003768 0.002247 -0.000068 5 C -0.027912 -0.013977 0.001572 -0.009922 0.506012 0.000011 6 C 0.347605 0.228605 -0.025598 -0.013992 -0.077573 0.003846 7 H 0.557159 -0.025577 -0.006155 0.001575 -0.000838 -0.000047 8 C -0.025577 5.412642 0.347677 0.313915 0.003846 -0.077528 9 H -0.006155 0.347677 0.557131 -0.027935 -0.000047 -0.000849 10 C 0.001575 0.313915 -0.027935 4.466734 0.000011 0.505982 11 O -0.000838 0.003846 -0.000047 0.000011 8.085103 0.000000 12 O -0.000047 -0.077528 -0.000849 0.505982 0.000000 8.085145 13 C -0.027278 -0.056182 0.002115 0.000083 -0.003387 -0.000028 14 C -0.005727 -0.026936 -0.000101 0.000802 0.000169 -0.000022 15 C -0.000102 -0.035744 -0.005732 0.003403 -0.000022 0.000169 16 C 0.002110 0.336895 -0.027272 -0.020801 -0.000028 -0.003374 17 H 0.001292 0.005532 -0.000138 0.000069 0.009058 0.000001 18 H 0.001703 -0.000174 -0.000053 0.000010 0.000008 0.000000 19 H -0.000054 0.000790 0.001702 -0.000139 0.000000 0.000008 20 H -0.000138 -0.046308 0.001289 -0.002417 0.000001 0.009040 21 C 0.006192 -0.070797 0.006192 -0.005422 -0.000092 -0.000092 22 H 0.000081 -0.002519 0.000081 0.001802 -0.000062 -0.000062 23 H -0.000157 0.006290 -0.000157 -0.000065 -0.000008 -0.000008 13 14 15 16 17 18 1 C -0.000487 -0.000067 -0.000132 0.001496 -0.000115 0.000000 2 H 0.000010 0.000001 0.000001 -0.000109 0.000000 0.000000 3 C 0.001488 -0.000132 -0.000067 -0.000489 0.000658 0.000001 4 H -0.000109 0.000001 0.000001 0.000010 -0.000009 0.000000 5 C -0.020817 0.003406 0.000803 0.000092 -0.002426 -0.000139 6 C 0.336961 -0.035751 -0.026944 -0.056167 -0.046299 0.000788 7 H -0.027278 -0.005727 -0.000102 0.002110 0.001292 0.001703 8 C -0.056182 -0.026936 -0.035744 0.336895 0.005532 -0.000174 9 H 0.002115 -0.000101 -0.005732 -0.027272 -0.000138 -0.000053 10 C 0.000083 0.000802 0.003403 -0.020801 0.000069 0.000010 11 O -0.003387 0.000169 -0.000022 -0.000028 0.009058 0.000008 12 O -0.000028 -0.000022 0.000169 -0.003374 0.000001 0.000000 13 C 5.022668 0.381815 -0.062710 -0.045870 0.368500 -0.045083 14 C 0.381815 4.957290 0.658564 -0.062714 -0.032725 0.366593 15 C -0.062710 0.658564 4.957293 0.381830 0.006185 -0.045369 16 C -0.045870 -0.062714 0.381830 5.022728 0.005278 0.006190 17 H 0.368500 -0.032725 0.006185 0.005278 0.567764 -0.002210 18 H -0.045083 0.366593 -0.045369 0.006190 -0.002210 0.580208 19 H 0.006190 -0.045368 0.366595 -0.045082 -0.000114 -0.004126 20 H 0.005277 0.006185 -0.032730 0.368506 -0.000142 -0.000114 21 C 0.355566 -0.066870 -0.066888 0.355542 -0.030024 0.004925 22 H -0.039123 0.006120 0.006120 -0.039124 -0.001160 -0.000110 23 H -0.030486 0.000646 0.000645 -0.030485 -0.001555 0.000014 19 20 21 22 23 1 C 0.000001 0.000658 -0.000001 0.002035 0.000013 2 H 0.000000 -0.000009 -0.000009 0.000016 0.000000 3 C 0.000000 -0.000115 0.000003 0.002045 0.000013 4 H 0.000000 0.000000 -0.000009 0.000016 0.000000 5 C 0.000010 0.000069 -0.005414 0.001794 -0.000065 6 C -0.000174 0.005534 -0.070824 -0.002511 0.006291 7 H -0.000054 -0.000138 0.006192 0.000081 -0.000157 8 C 0.000790 -0.046308 -0.070797 -0.002519 0.006290 9 H 0.001702 0.001289 0.006192 0.000081 -0.000157 10 C -0.000139 -0.002417 -0.005422 0.001802 -0.000065 11 O 0.000000 0.000001 -0.000092 -0.000062 -0.000008 12 O 0.000008 0.009040 -0.000092 -0.000062 -0.000008 13 C 0.006190 0.005277 0.355566 -0.039123 -0.030486 14 C -0.045368 0.006185 -0.066870 0.006120 0.000646 15 C 0.366595 -0.032730 -0.066888 0.006120 0.000645 16 C -0.045082 0.368506 0.355542 -0.039124 -0.030485 17 H -0.000114 -0.000142 -0.030024 -0.001160 -0.001555 18 H -0.004126 -0.000114 0.004925 -0.000110 0.000014 19 H 0.580202 -0.002210 0.004924 -0.000110 0.000014 20 H -0.002210 0.567804 -0.030029 -0.001159 -0.001556 21 C 0.004924 -0.030029 5.161956 0.362882 0.367594 22 H -0.000110 -0.001159 0.362882 0.597275 -0.029400 23 H 0.000014 -0.001556 0.367594 -0.029400 0.556701 Mulliken charges: 1 1 C -0.160157 2 H 0.167527 3 C -0.160175 4 H 0.167527 5 C 0.452645 6 C -0.206419 7 H 0.172549 8 C -0.206384 9 H 0.172560 10 C 0.452709 11 O -0.467106 12 O -0.467156 13 C -0.149114 14 C -0.105179 15 C -0.105170 16 C -0.149163 17 H 0.152579 18 H 0.136939 19 H 0.136940 20 H 0.152563 21 C -0.279306 22 H 0.135070 23 H 0.155721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007369 3 C 0.007352 5 C 0.452645 6 C -0.033870 8 C -0.033823 10 C 0.452709 11 O -0.467106 12 O -0.467156 13 C 0.003465 14 C 0.031760 15 C 0.031771 16 C 0.003399 21 C 0.011485 APT charges: 1 1 C -0.108493 2 H 0.027763 3 C -0.108471 4 H 0.027762 5 C 0.777356 6 C -0.124606 7 H -0.016923 8 C -0.124598 9 H -0.016923 10 C 0.777409 11 O -0.662133 12 O -0.662160 13 C 0.128435 14 C -0.045131 15 C -0.045124 16 C 0.128432 17 H -0.009329 18 H 0.029235 19 H 0.029229 20 H -0.009366 21 C 0.055040 22 H -0.026324 23 H -0.021081 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.080730 3 C -0.080709 5 C 0.777356 6 C -0.141528 8 C -0.141521 10 C 0.777409 11 O -0.662133 12 O -0.662160 13 C 0.119107 14 C -0.015896 15 C -0.015895 16 C 0.119066 21 C 0.007636 Electronic spatial extent (au): = 1945.4883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6465 Y= -0.0001 Z= -0.1537 Tot= 0.6646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.9751 YY= -90.6754 ZZ= -71.8141 XY= 0.0068 XZ= -2.2068 YZ= 0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8464 YY= -13.8538 ZZ= 5.0074 XY= 0.0068 XZ= -2.2068 YZ= 0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.6418 YYY= 0.0094 ZZZ= -2.9622 XYY= 25.2833 XXY= -0.0208 XXZ= -1.0795 XZZ= -1.8123 YZZ= -0.0009 YYZ= 1.7098 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1265.2866 YYYY= -1104.4338 ZZZZ= -243.3852 XXXY= 0.0164 XXXZ= -38.9752 YYYX= 0.0395 YYYZ= 0.0131 ZZZX= 4.9717 ZZZY= -0.0033 XXYY= -382.3297 XXZZ= -263.7716 YYZZ= -187.9913 XXYZ= 0.0018 YYXZ= -6.9241 ZZXY= -0.0038 N-N= 7.816593464964D+02 E-N=-2.902053755097D+03 KE= 5.702862657931D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.149683 29.025797 2 O -19.149681 29.027305 3 O -10.287281 15.887221 4 O -10.287273 15.885284 5 O -10.227632 15.872522 6 O -10.226822 15.886680 7 O -10.211186 15.884614 8 O -10.211012 15.892946 9 O -10.207337 15.892870 10 O -10.207322 15.888135 11 O -10.194088 15.885131 12 O -10.191949 15.875063 13 O -10.191108 15.888618 14 O -1.048971 2.606676 15 O -1.047202 2.650150 16 O -0.896918 1.335366 17 O -0.831725 1.600749 18 O -0.764908 1.551781 19 O -0.742003 1.554404 20 O -0.712627 1.478587 21 O -0.683360 1.734468 22 O -0.622939 1.452558 23 O -0.603039 1.461421 24 O -0.558247 1.451915 25 O -0.532244 1.318887 26 O -0.531186 1.050454 27 O -0.502739 1.162135 28 O -0.495708 1.287138 29 O -0.481935 1.654323 30 O -0.474284 1.596016 31 O -0.430435 1.556422 32 O -0.428308 2.103475 33 O -0.412385 1.489354 34 O -0.411578 1.406080 35 O -0.403860 1.440712 36 O -0.399500 1.516613 37 O -0.366629 1.500215 38 O -0.360954 1.357114 39 O -0.357246 1.355898 40 O -0.350789 1.301439 41 O -0.338042 1.515415 42 O -0.329241 1.500514 43 O -0.298234 1.550559 44 O -0.265616 2.217144 45 O -0.252490 2.206022 46 O -0.248194 1.386944 47 V -0.097473 1.740833 48 V -0.015418 1.784097 49 V 0.006616 1.393237 50 V 0.078399 1.745765 51 V 0.098209 1.023640 52 V 0.105364 1.015147 53 V 0.107689 1.034244 54 V 0.140808 1.131182 55 V 0.155847 1.248357 56 V 0.159738 1.456139 57 V 0.161325 1.203298 58 V 0.161877 1.165029 59 V 0.166282 1.479735 60 V 0.172433 1.329418 61 V 0.177896 1.381167 62 V 0.182301 1.186606 63 V 0.184711 2.017766 64 V 0.199125 1.373075 65 V 0.233626 1.639666 66 V 0.243430 1.498927 67 V 0.266511 1.530813 68 V 0.289930 1.868882 69 V 0.300908 2.220609 70 V 0.301790 1.861016 71 V 0.337876 2.168015 72 V 0.346842 1.830072 73 V 0.377741 2.054965 74 V 0.438116 2.610937 75 V 0.473576 2.165011 76 V 0.484107 1.810443 77 V 0.498881 1.820803 78 V 0.505229 1.877200 79 V 0.524196 2.080161 80 V 0.546371 1.765410 81 V 0.574534 2.079516 82 V 0.575356 2.491962 83 V 0.578215 2.414700 84 V 0.579088 2.010118 85 V 0.603242 2.230585 86 V 0.612871 2.130600 87 V 0.621331 2.408150 88 V 0.623447 2.846154 89 V 0.639026 2.602393 90 V 0.651640 2.765410 91 V 0.651878 2.887773 92 V 0.670623 2.405540 93 V 0.672809 2.626985 94 V 0.674437 2.260921 95 V 0.706248 2.292500 96 V 0.736456 2.471647 97 V 0.759226 2.537841 98 V 0.770531 2.676777 99 V 0.787313 2.430599 100 V 0.811827 2.616315 101 V 0.814910 2.429648 102 V 0.821999 2.626912 103 V 0.825451 2.613602 104 V 0.845249 2.792688 105 V 0.851483 2.404409 106 V 0.860719 2.566960 107 V 0.869549 2.616101 108 V 0.869916 2.550527 109 V 0.878177 2.761386 110 V 0.911402 2.357127 111 V 0.913428 2.559801 112 V 0.929442 2.513527 113 V 0.938685 2.715354 114 V 0.943054 2.575243 115 V 0.973639 2.546072 116 V 1.011868 2.613418 117 V 1.012528 2.448790 118 V 1.023798 2.305940 119 V 1.030920 2.388726 120 V 1.043435 3.039866 121 V 1.065792 2.713411 122 V 1.092550 3.050373 123 V 1.097595 2.501893 124 V 1.110336 2.950878 125 V 1.140251 2.371095 126 V 1.214456 2.337293 127 V 1.246856 2.364039 128 V 1.248684 2.529051 129 V 1.301997 2.661550 130 V 1.323942 2.533566 131 V 1.349124 2.547260 132 V 1.385634 2.467690 133 V 1.427972 2.642473 134 V 1.433206 2.653721 135 V 1.433375 2.651102 136 V 1.487028 2.723161 137 V 1.492471 2.681929 138 V 1.536023 2.763581 139 V 1.553089 2.760684 140 V 1.624851 3.000248 141 V 1.630456 2.843974 142 V 1.663623 2.962242 143 V 1.681316 3.029806 144 V 1.687763 3.013737 145 V 1.734530 3.013984 146 V 1.761652 3.042161 147 V 1.770123 2.970670 148 V 1.782523 3.173534 149 V 1.811152 3.184249 150 V 1.812629 3.104098 151 V 1.826709 3.330425 152 V 1.826783 3.261418 153 V 1.841495 3.223133 154 V 1.864495 3.027920 155 V 1.871642 3.240608 156 V 1.909757 3.155460 157 V 1.925920 3.360245 158 V 1.939125 3.210231 159 V 1.968630 3.405050 160 V 1.979257 3.372627 161 V 2.007783 3.455464 162 V 2.043174 3.429591 163 V 2.051709 3.558345 164 V 2.055294 3.475741 165 V 2.056794 3.535011 166 V 2.068678 3.480562 167 V 2.098268 3.704520 168 V 2.129987 3.649367 169 V 2.149696 3.479935 170 V 2.173916 3.600078 171 V 2.189651 3.706958 172 V 2.236083 3.765020 173 V 2.280673 3.693620 174 V 2.285045 3.697788 175 V 2.306109 3.742594 176 V 2.326146 3.776279 177 V 2.344140 3.783613 178 V 2.411818 3.710994 179 V 2.444149 3.912846 180 V 2.454572 3.882900 181 V 2.473601 3.985806 182 V 2.504319 3.917556 183 V 2.520999 3.965757 184 V 2.540340 3.928336 185 V 2.555394 3.961719 186 V 2.588779 4.456941 187 V 2.610594 3.985081 188 V 2.618334 4.092357 189 V 2.647961 4.277901 190 V 2.677764 4.188665 191 V 2.701706 4.388388 192 V 2.715165 4.500292 193 V 2.742194 4.262841 194 V 2.757340 4.454934 195 V 2.848632 4.425460 196 V 2.904166 4.435796 197 V 2.943323 4.708900 198 V 2.944203 4.524027 199 V 2.963572 5.081077 200 V 2.995717 4.974297 201 V 3.151340 4.843712 202 V 3.192958 5.057182 203 V 4.004709 10.450709 204 V 4.013248 10.140207 205 V 4.044982 10.259081 206 V 4.214113 10.201238 207 V 4.258528 10.371951 208 V 4.284685 10.616402 209 V 4.355694 10.590620 210 V 4.365841 10.479338 211 V 4.493253 10.516879 212 V 4.566166 10.760098 213 V 4.668758 10.968407 214 V 4.745628 11.168489 215 V 4.940368 11.759601 Total kinetic energy from orbitals= 5.702862657931D+02 Exact polarizability: 116.069 -0.007 130.199 -8.033 -0.005 71.762 Approx polarizability: 154.666 -0.031 257.756 -11.146 -0.020 111.641 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 --- -0.0012 -0.0010 -0.0005 3.4356 6.5858 8.5106 Low frequencies --- 47.3747 80.2247 183.4118 Diagonal vibrational polarizability: 27.7911590 4.7693017 117.6362063 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 -- 47.3730 80.2084 183.4115 Red. masses -- 6.7088 4.1770 4.4879 Frc consts -- 0.0089 0.0158 0.0889 IR Inten -- 10.8991 0.0778 2.3003 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.31 -0.01 0.04 -0.02 0.08 0.00 0.08 2 1 0.17 0.00 0.48 -0.01 0.04 -0.04 0.12 0.00 0.23 3 6 0.12 0.00 0.31 0.01 0.04 0.02 0.08 0.00 0.08 4 1 0.17 0.00 0.48 0.01 0.04 0.04 0.12 0.00 0.23 5 6 0.01 0.00 -0.04 0.01 0.03 0.05 0.04 0.00 -0.04 6 6 0.01 0.00 -0.02 -0.01 0.02 -0.06 -0.01 0.00 -0.19 7 1 0.05 -0.01 0.00 -0.13 0.08 -0.11 -0.01 -0.04 -0.17 8 6 0.01 0.00 -0.02 0.01 0.02 0.06 -0.01 0.00 -0.19 9 1 0.05 0.01 0.00 0.13 0.08 0.11 -0.01 0.04 -0.17 10 6 0.01 0.00 -0.04 -0.01 0.03 -0.05 0.04 0.00 -0.04 11 8 -0.07 -0.01 -0.31 0.04 0.04 0.18 0.11 0.01 0.13 12 8 -0.07 0.01 -0.31 -0.04 0.04 -0.18 0.11 -0.01 0.13 13 6 -0.02 0.00 0.03 0.04 -0.08 -0.17 -0.10 0.00 -0.09 14 6 0.00 0.00 0.07 0.02 0.08 -0.11 0.00 0.00 0.11 15 6 0.00 0.00 0.07 -0.02 0.08 0.11 0.00 0.00 0.11 16 6 -0.02 0.00 0.03 -0.04 -0.08 0.17 -0.10 0.00 -0.09 17 1 -0.03 0.00 0.03 0.08 -0.13 -0.33 -0.15 0.00 -0.10 18 1 0.01 0.00 0.09 0.04 0.18 -0.22 0.09 0.00 0.24 19 1 0.01 0.00 0.09 -0.04 0.18 0.22 0.09 0.00 0.24 20 1 -0.03 0.00 0.03 -0.08 -0.13 0.33 -0.15 0.00 -0.10 21 6 -0.05 0.00 0.03 0.00 -0.24 0.00 -0.26 0.00 -0.11 22 1 -0.06 0.00 0.00 0.00 -0.36 0.00 -0.33 0.00 -0.25 23 1 -0.07 0.00 0.05 0.00 -0.32 0.00 -0.37 0.00 0.02 4 5 6 A A A Frequencies -- 207.5005 264.1861 315.6871 Red. masses -- 5.6203 4.3120 4.5345 Frc consts -- 0.1426 0.1773 0.2663 IR Inten -- 0.0949 0.0851 6.6432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.12 0.10 0.00 0.30 0.07 0.01 -0.02 2 1 -0.02 0.07 -0.21 0.18 0.01 0.54 0.05 -0.02 0.01 3 6 0.02 0.04 0.12 -0.10 0.00 -0.30 0.07 -0.01 -0.02 4 1 0.02 0.07 0.21 -0.18 0.01 -0.54 0.05 0.02 0.01 5 6 -0.04 -0.06 0.08 -0.06 -0.03 -0.12 0.06 -0.02 -0.02 6 6 0.02 -0.14 0.05 0.02 -0.05 0.00 -0.01 0.01 0.04 7 1 -0.02 -0.20 0.06 0.07 -0.03 0.00 0.08 0.01 0.06 8 6 -0.02 -0.14 -0.05 -0.02 -0.05 0.00 -0.01 -0.01 0.04 9 1 0.02 -0.20 -0.06 -0.07 -0.03 0.00 0.08 -0.01 0.06 10 6 0.04 -0.06 -0.08 0.06 -0.03 0.12 0.06 0.02 -0.02 11 8 -0.25 -0.06 -0.08 -0.08 -0.02 0.10 0.20 -0.03 -0.04 12 8 0.25 -0.05 0.08 0.08 -0.02 -0.10 0.20 0.03 -0.04 13 6 0.12 0.02 -0.01 0.04 0.02 0.01 -0.10 0.00 0.10 14 6 0.07 0.21 -0.03 0.03 0.08 0.00 -0.23 0.00 -0.10 15 6 -0.07 0.21 0.03 -0.03 0.08 0.00 -0.23 0.00 -0.10 16 6 -0.12 0.02 0.01 -0.04 0.02 -0.01 -0.10 0.00 0.10 17 1 0.30 0.01 0.00 0.10 0.02 0.04 -0.09 0.00 0.09 18 1 0.14 0.31 -0.06 0.06 0.11 0.01 -0.42 0.00 -0.37 19 1 -0.14 0.31 0.06 -0.06 0.11 -0.01 -0.42 0.00 -0.37 20 1 -0.30 0.01 0.01 -0.10 0.02 -0.04 -0.09 0.00 0.09 21 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.05 0.00 0.11 22 1 0.00 -0.13 0.00 0.00 -0.01 0.00 -0.03 0.00 0.15 23 1 0.00 0.08 0.00 0.00 0.06 0.00 -0.01 0.00 0.07 7 8 9 A A A Frequencies -- 393.9295 415.7156 451.2542 Red. masses -- 4.7272 9.2705 5.2486 Frc consts -- 0.4322 0.9439 0.6297 IR Inten -- 0.7028 9.4748 8.6252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.09 0.03 -0.28 -0.01 0.08 0.06 -0.03 -0.01 2 1 -0.16 -0.01 0.05 -0.21 0.16 -0.01 0.20 0.09 0.17 3 6 0.10 0.09 -0.03 -0.28 0.01 0.08 0.06 0.03 -0.01 4 1 0.16 -0.01 -0.05 -0.21 -0.16 -0.01 0.20 -0.09 0.17 5 6 0.12 0.08 -0.04 -0.06 0.27 0.04 0.04 0.17 -0.12 6 6 0.12 -0.05 -0.01 -0.04 0.10 0.00 0.15 0.00 -0.09 7 1 0.16 -0.02 -0.01 -0.15 -0.01 0.02 0.27 -0.08 -0.03 8 6 -0.12 -0.05 0.01 -0.04 -0.10 0.00 0.15 0.00 -0.09 9 1 -0.16 -0.02 0.01 -0.15 0.01 0.02 0.27 0.08 -0.03 10 6 -0.12 0.08 0.04 -0.06 -0.27 0.04 0.04 -0.17 -0.12 11 8 0.03 0.09 -0.01 0.24 0.27 -0.10 -0.16 0.19 0.09 12 8 -0.03 0.09 0.01 0.24 -0.27 -0.10 -0.16 -0.19 0.09 13 6 0.14 -0.11 0.06 -0.01 0.01 -0.04 0.02 0.00 0.09 14 6 0.17 -0.05 0.16 0.04 0.00 0.04 -0.07 0.00 -0.04 15 6 -0.17 -0.05 -0.16 0.04 0.00 0.04 -0.07 0.00 -0.04 16 6 -0.14 -0.11 -0.06 -0.01 -0.01 -0.04 0.02 0.00 0.09 17 1 0.09 -0.11 0.05 -0.05 0.00 -0.08 0.00 0.00 0.09 18 1 0.35 0.01 0.33 0.13 -0.01 0.17 -0.26 0.01 -0.31 19 1 -0.35 0.01 -0.33 0.13 0.01 0.17 -0.26 -0.01 -0.31 20 1 -0.09 -0.11 -0.05 -0.05 0.00 -0.08 0.00 0.00 0.09 21 6 0.00 -0.11 0.00 0.07 0.00 -0.01 -0.01 0.00 0.08 22 1 0.00 -0.22 0.00 0.12 0.00 0.10 -0.01 0.00 0.06 23 1 0.00 0.06 0.00 0.15 0.00 -0.10 -0.02 0.00 0.09 10 11 12 A A A Frequencies -- 485.3494 525.1527 557.7022 Red. masses -- 2.0693 4.4457 3.5241 Frc consts -- 0.2872 0.7224 0.6458 IR Inten -- 0.4383 1.2968 0.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.17 0.06 0.03 0.08 -0.08 -0.05 2 1 0.06 -0.02 0.21 0.32 0.26 0.09 0.12 0.00 -0.10 3 6 0.01 0.00 0.00 -0.17 0.06 -0.03 -0.08 -0.08 0.05 4 1 0.06 0.02 0.21 -0.32 0.26 -0.09 -0.12 0.00 0.10 5 6 -0.04 -0.02 -0.10 -0.11 0.02 0.14 -0.09 -0.04 -0.01 6 6 -0.04 0.00 -0.07 -0.08 -0.03 0.15 -0.07 0.13 -0.06 7 1 0.05 0.00 -0.04 -0.23 -0.21 0.19 -0.11 0.22 -0.11 8 6 -0.04 0.00 -0.07 0.08 -0.03 -0.15 0.07 0.13 0.06 9 1 0.05 0.00 -0.04 0.23 -0.20 -0.19 0.11 0.22 0.11 10 6 -0.04 0.02 -0.10 0.11 0.02 -0.14 0.09 -0.04 0.01 11 8 0.01 -0.02 0.03 0.16 0.01 -0.09 -0.05 -0.04 0.03 12 8 0.01 0.02 0.03 -0.16 0.01 0.09 0.05 -0.04 -0.03 13 6 -0.06 0.00 0.00 0.05 -0.05 0.03 -0.05 0.02 -0.05 14 6 -0.03 0.00 0.06 0.05 0.02 0.01 0.11 0.03 0.19 15 6 -0.03 0.00 0.06 -0.05 0.02 -0.01 -0.11 0.03 -0.19 16 6 -0.06 0.00 0.00 -0.05 -0.05 -0.03 0.05 0.02 0.05 17 1 -0.09 0.00 -0.02 0.10 -0.06 0.01 -0.14 0.01 -0.11 18 1 0.06 0.00 0.18 0.12 0.07 0.05 0.27 0.03 0.41 19 1 0.06 0.00 0.18 -0.12 0.07 -0.05 -0.27 0.03 -0.41 20 1 -0.09 0.00 -0.02 -0.10 -0.06 -0.01 0.14 0.01 0.11 21 6 0.19 0.00 0.05 0.00 -0.07 0.00 0.00 -0.05 0.00 22 1 0.40 0.00 0.45 0.00 -0.14 0.00 0.00 0.01 0.00 23 1 0.51 0.00 -0.29 0.00 0.05 0.00 0.00 -0.16 0.00 13 14 15 A A A Frequencies -- 591.4487 661.1119 703.0714 Red. masses -- 2.7544 5.2655 1.9714 Frc consts -- 0.5677 1.3559 0.5742 IR Inten -- 2.6273 0.0113 25.2948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.02 0.01 0.22 -0.10 -0.07 0.01 0.05 2 1 0.02 0.01 0.48 0.07 0.40 -0.26 -0.18 0.02 -0.32 3 6 -0.13 -0.01 0.02 -0.01 0.22 0.10 -0.07 -0.01 0.05 4 1 0.02 -0.01 0.48 -0.07 0.40 0.26 -0.18 -0.02 -0.32 5 6 -0.10 -0.05 -0.15 -0.10 -0.08 -0.19 0.01 -0.03 0.06 6 6 0.01 -0.01 0.00 -0.02 -0.15 -0.15 0.04 -0.03 -0.14 7 1 0.12 0.01 0.01 0.15 -0.01 -0.17 0.03 -0.15 -0.09 8 6 0.01 0.01 0.00 0.02 -0.15 0.15 0.04 0.03 -0.14 9 1 0.12 -0.01 0.01 -0.15 -0.01 0.17 0.03 0.15 -0.09 10 6 -0.10 0.05 -0.15 0.10 -0.08 0.19 0.00 0.03 0.06 11 8 0.05 -0.05 0.03 0.12 -0.08 0.02 0.00 -0.04 -0.01 12 8 0.05 0.06 0.03 -0.12 -0.08 -0.02 0.00 0.04 -0.01 13 6 0.10 0.00 0.07 -0.05 -0.01 0.01 0.02 -0.01 0.02 14 6 0.07 0.00 -0.03 -0.02 0.06 0.04 0.02 0.00 0.08 15 6 0.07 0.00 -0.03 0.02 0.06 -0.04 0.02 0.00 0.08 16 6 0.09 0.00 0.07 0.05 -0.01 -0.01 0.02 0.01 0.02 17 1 0.12 0.01 0.09 0.07 0.01 0.08 -0.02 0.00 0.06 18 1 -0.07 0.00 -0.23 -0.02 0.05 0.05 -0.29 0.05 -0.43 19 1 -0.07 0.00 -0.23 0.02 0.05 -0.05 -0.29 -0.05 -0.43 20 1 0.12 -0.01 0.09 -0.07 0.01 -0.08 -0.02 0.00 0.06 21 6 -0.03 0.00 0.03 0.00 0.04 0.00 0.03 0.00 -0.01 22 1 -0.16 0.00 -0.22 0.00 0.18 0.00 0.08 0.00 0.08 23 1 -0.23 0.00 0.24 0.00 -0.05 0.00 0.10 0.00 -0.09 16 17 18 A A A Frequencies -- 737.5554 765.5901 765.9550 Red. masses -- 4.0412 5.8417 2.1887 Frc consts -- 1.2952 2.0174 0.7566 IR Inten -- 0.0031 0.2278 11.6134 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.09 -0.09 -0.03 0.19 0.07 0.06 0.00 -0.05 2 1 0.10 -0.01 -0.20 0.07 0.32 0.11 0.14 -0.03 0.24 3 6 -0.08 -0.09 0.09 0.02 0.19 -0.06 0.06 0.01 -0.05 4 1 -0.10 -0.01 0.19 -0.09 0.32 -0.14 0.14 0.04 0.23 5 6 -0.11 0.02 -0.13 0.08 -0.14 0.13 0.00 0.02 -0.01 6 6 -0.01 0.08 -0.02 0.05 0.12 -0.03 -0.07 0.03 0.08 7 1 0.08 0.19 -0.04 -0.07 0.23 -0.10 -0.16 0.15 0.01 8 6 0.01 0.08 0.02 -0.04 0.12 0.02 -0.07 -0.03 0.09 9 1 -0.08 0.19 0.04 0.09 0.25 0.10 -0.16 -0.14 0.02 10 6 0.11 0.02 0.13 -0.08 -0.13 -0.13 -0.01 -0.03 -0.01 11 8 0.00 0.03 0.04 -0.01 -0.17 -0.03 0.00 0.02 0.00 12 8 0.00 0.03 -0.04 0.01 -0.17 0.03 0.00 -0.03 0.00 13 6 0.18 -0.04 0.06 0.09 0.09 -0.12 0.00 -0.06 -0.03 14 6 0.09 -0.10 -0.13 0.11 -0.16 -0.07 0.03 -0.01 0.12 15 6 -0.09 -0.10 0.13 -0.12 -0.16 0.06 0.02 0.00 0.12 16 6 -0.18 -0.04 -0.06 -0.09 0.08 0.12 0.00 0.06 -0.03 17 1 0.10 -0.01 0.15 -0.12 0.12 -0.05 -0.08 -0.02 0.06 18 1 0.12 0.05 -0.28 0.17 -0.08 -0.08 -0.25 0.12 -0.45 19 1 -0.12 0.05 0.28 -0.14 -0.07 0.14 -0.26 -0.12 -0.45 20 1 -0.10 -0.01 -0.15 0.13 0.12 0.04 -0.07 0.03 0.06 21 6 0.00 0.10 0.00 0.00 0.13 0.01 0.04 0.00 -0.16 22 1 0.00 -0.16 0.00 0.00 -0.08 0.01 0.05 0.00 -0.15 23 1 0.00 0.51 0.00 0.00 0.18 0.01 0.04 0.00 -0.18 19 20 21 A A A Frequencies -- 789.5583 829.6544 877.6049 Red. masses -- 4.6838 4.1462 2.2771 Frc consts -- 1.7203 1.6815 1.0333 IR Inten -- 4.0506 0.1367 5.9959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.02 -0.03 0.07 -0.03 -0.07 0.01 -0.08 2 1 -0.03 0.07 0.14 0.01 0.14 -0.08 0.14 0.03 0.53 3 6 -0.11 -0.01 0.02 0.03 0.07 0.02 -0.07 -0.01 -0.08 4 1 -0.03 -0.07 0.14 -0.01 0.14 0.08 0.14 -0.03 0.53 5 6 0.01 -0.02 0.00 0.00 -0.07 -0.08 0.05 -0.01 0.10 6 6 0.21 -0.12 0.06 0.05 0.18 0.15 0.10 -0.01 0.01 7 1 0.18 -0.07 0.04 0.32 0.16 0.22 0.01 -0.06 0.01 8 6 0.21 0.12 0.06 -0.05 0.18 -0.15 0.10 0.01 0.01 9 1 0.18 0.07 0.04 -0.32 0.16 -0.22 0.01 0.06 0.01 10 6 0.01 0.02 0.00 0.00 -0.07 0.08 0.05 0.01 0.10 11 8 0.01 -0.02 0.00 -0.02 -0.09 0.03 -0.01 -0.02 -0.02 12 8 0.01 0.02 0.00 0.02 -0.09 -0.03 -0.01 0.02 -0.02 13 6 -0.02 -0.17 -0.02 0.03 0.01 0.14 -0.07 0.06 -0.07 14 6 -0.16 0.00 0.03 -0.10 0.05 0.03 0.04 0.00 0.00 15 6 -0.16 0.00 0.03 0.10 0.05 -0.03 0.04 0.00 0.00 16 6 -0.02 0.17 -0.02 -0.03 0.01 -0.13 -0.07 -0.06 -0.07 17 1 0.07 -0.09 0.22 0.02 -0.07 -0.09 -0.10 0.01 -0.22 18 1 0.16 0.13 0.31 -0.23 -0.09 0.04 -0.11 -0.06 -0.13 19 1 0.16 -0.13 0.31 0.23 -0.09 -0.04 -0.11 0.06 -0.13 20 1 0.07 0.09 0.21 -0.02 -0.07 0.09 -0.10 -0.01 -0.22 21 6 0.03 0.00 -0.27 0.00 -0.23 0.00 -0.06 0.00 0.09 22 1 0.08 0.00 -0.18 0.00 -0.42 0.00 0.04 0.00 0.28 23 1 0.07 0.00 -0.31 0.00 -0.02 0.00 0.11 0.00 -0.10 22 23 24 A A A Frequencies -- 907.6258 915.7036 917.8892 Red. masses -- 2.8821 2.4231 2.2402 Frc consts -- 1.3988 1.1971 1.1120 IR Inten -- 25.7944 8.7723 13.2909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.09 0.08 -0.03 -0.02 0.00 0.00 -0.04 2 1 -0.14 0.04 -0.38 0.13 0.05 -0.02 0.06 -0.02 0.16 3 6 -0.01 -0.01 0.09 -0.08 -0.03 0.02 0.00 0.00 -0.04 4 1 -0.14 -0.04 -0.38 -0.13 0.05 0.02 0.06 0.02 0.16 5 6 -0.02 -0.01 -0.11 0.00 0.02 0.03 0.01 0.01 0.05 6 6 0.09 0.02 0.12 0.07 -0.05 -0.08 -0.03 -0.03 -0.04 7 1 0.23 0.16 0.10 0.05 0.00 -0.10 0.03 -0.20 0.05 8 6 0.09 -0.02 0.12 -0.07 -0.05 0.08 -0.03 0.03 -0.04 9 1 0.23 -0.16 0.10 -0.05 0.00 0.10 0.03 0.20 0.05 10 6 -0.02 0.01 -0.11 0.00 0.02 -0.03 0.01 -0.01 0.05 11 8 0.00 -0.01 0.03 0.00 0.03 -0.01 0.00 0.01 -0.01 12 8 0.00 0.01 0.03 0.00 0.03 0.01 0.00 -0.01 -0.01 13 6 -0.13 0.08 -0.03 0.10 0.13 -0.04 -0.02 0.14 0.10 14 6 0.10 -0.01 -0.02 -0.09 -0.04 0.03 0.02 -0.01 -0.03 15 6 0.10 0.01 -0.02 0.09 -0.04 -0.03 0.03 0.01 -0.03 16 6 -0.13 -0.08 -0.03 -0.10 0.13 0.04 -0.02 -0.14 0.11 17 1 -0.24 0.11 0.03 0.25 0.15 0.02 -0.01 0.27 0.46 18 1 -0.07 -0.10 -0.16 -0.20 -0.32 0.25 -0.03 -0.18 0.13 19 1 -0.07 0.10 -0.16 0.20 -0.32 -0.25 -0.02 0.18 0.13 20 1 -0.24 -0.11 0.03 -0.25 0.15 -0.03 -0.02 -0.27 0.46 21 6 -0.06 0.00 -0.07 0.00 -0.05 0.00 0.02 0.00 -0.17 22 1 0.05 0.00 0.13 0.00 -0.46 0.00 0.04 0.00 -0.13 23 1 0.12 0.00 -0.26 0.00 -0.12 0.00 0.06 0.00 -0.22 25 26 27 A A A Frequencies -- 928.1159 942.8518 974.1060 Red. masses -- 2.8532 1.4585 3.1608 Frc consts -- 1.4481 0.7639 1.7671 IR Inten -- 0.0618 0.4759 3.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.04 0.01 0.00 0.04 -0.01 -0.02 2 1 -0.01 -0.01 -0.08 -0.08 -0.04 -0.01 0.01 -0.08 0.02 3 6 0.00 -0.01 0.03 0.04 0.01 0.00 0.04 0.01 -0.02 4 1 0.02 -0.01 0.08 0.08 -0.04 0.01 0.02 0.08 0.02 5 6 -0.04 0.01 -0.08 -0.02 0.00 -0.04 -0.04 0.02 0.02 6 6 0.06 -0.06 0.12 -0.03 -0.01 0.05 -0.04 -0.13 -0.01 7 1 0.20 -0.22 0.21 -0.04 -0.05 0.06 -0.16 -0.22 -0.01 8 6 -0.06 -0.06 -0.12 0.03 -0.01 -0.05 -0.04 0.13 -0.01 9 1 -0.20 -0.22 -0.21 0.04 -0.05 -0.06 -0.15 0.21 -0.01 10 6 0.04 0.01 0.08 0.02 0.00 0.04 -0.04 -0.02 0.02 11 8 0.01 0.02 0.01 0.00 0.00 0.01 0.02 0.03 -0.01 12 8 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.03 -0.01 13 6 -0.07 0.14 -0.08 0.00 0.01 -0.03 -0.08 -0.17 0.07 14 6 0.12 -0.06 -0.01 -0.05 -0.01 -0.10 0.13 -0.01 -0.09 15 6 -0.12 -0.06 0.01 0.05 -0.01 0.10 0.13 0.01 -0.09 16 6 0.07 0.14 0.08 0.00 0.01 0.03 -0.08 0.17 0.07 17 1 -0.22 0.20 0.07 0.02 0.02 -0.02 -0.09 -0.11 0.26 18 1 0.06 0.05 -0.23 0.38 -0.05 0.56 0.25 0.14 -0.16 19 1 -0.06 0.05 0.23 -0.38 -0.05 -0.56 0.25 -0.14 -0.16 20 1 0.22 0.20 -0.07 -0.02 0.02 0.02 -0.09 0.11 0.26 21 6 0.00 -0.05 0.00 0.00 0.02 0.00 -0.12 0.00 0.05 22 1 0.00 -0.24 0.00 0.00 -0.05 0.00 0.08 0.00 0.44 23 1 0.00 -0.43 0.00 0.00 0.01 0.00 0.13 0.00 -0.21 28 29 30 A A A Frequencies -- 977.7754 1007.1292 1037.0553 Red. masses -- 2.5785 1.8819 1.7235 Frc consts -- 1.4524 1.1246 1.0921 IR Inten -- 9.7985 0.1137 2.0096 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.03 -0.01 0.00 -0.01 0.03 -0.01 0.01 2 1 0.23 0.15 -0.07 -0.03 -0.02 -0.03 -0.02 -0.07 -0.06 3 6 -0.13 -0.02 0.03 0.01 0.00 0.01 0.03 0.01 0.01 4 1 -0.23 0.15 0.07 0.03 -0.02 0.03 -0.02 0.07 -0.06 5 6 0.04 0.00 0.04 -0.02 0.00 -0.05 -0.05 0.01 -0.03 6 6 0.20 0.00 -0.01 0.02 -0.01 0.09 -0.01 -0.10 0.04 7 1 0.34 0.06 0.01 -0.01 -0.05 0.09 -0.12 -0.11 0.01 8 6 -0.20 0.00 0.01 -0.02 -0.01 -0.09 -0.01 0.10 0.04 9 1 -0.34 0.06 -0.01 0.01 -0.05 -0.09 -0.12 0.11 0.01 10 6 -0.04 0.00 -0.04 0.02 0.00 0.05 -0.05 -0.01 -0.03 11 8 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.02 0.00 12 8 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 13 6 -0.06 -0.06 0.00 0.04 -0.03 -0.12 0.06 0.05 -0.05 14 6 -0.02 0.02 -0.06 -0.02 -0.01 0.08 -0.02 0.02 0.04 15 6 0.02 0.02 0.06 0.02 -0.01 -0.08 -0.02 -0.02 0.04 16 6 0.06 -0.06 0.00 -0.04 -0.03 0.12 0.06 -0.05 -0.05 17 1 -0.19 -0.12 -0.19 0.14 -0.15 -0.48 0.48 0.03 -0.08 18 1 0.19 0.08 0.16 -0.21 -0.15 0.00 -0.22 -0.19 0.05 19 1 -0.19 0.07 -0.16 0.21 -0.15 0.00 -0.22 0.19 0.05 20 1 0.19 -0.12 0.19 -0.13 -0.15 0.48 0.48 -0.03 -0.08 21 6 0.00 0.03 0.00 0.00 0.10 0.00 -0.10 0.00 0.01 22 1 0.00 0.38 0.00 0.00 0.23 0.00 0.06 0.00 0.31 23 1 0.00 0.00 0.00 0.00 0.40 0.00 0.16 0.00 -0.28 31 32 33 A A A Frequencies -- 1042.6289 1056.0676 1125.1458 Red. masses -- 1.2924 1.8210 1.5604 Frc consts -- 0.8278 1.1966 1.1639 IR Inten -- 0.0137 24.3525 48.9605 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.11 -0.04 0.02 0.01 -0.04 0.04 0.01 2 1 -0.22 0.00 -0.66 0.05 0.16 0.01 0.28 0.60 -0.09 3 6 -0.03 0.00 -0.11 -0.04 -0.02 0.01 -0.04 -0.04 0.01 4 1 0.22 0.00 0.66 0.05 -0.16 0.01 0.28 -0.60 -0.09 5 6 0.00 0.00 0.01 0.07 -0.01 0.00 0.09 0.00 -0.04 6 6 0.00 0.00 0.00 -0.01 0.10 -0.02 -0.06 -0.08 0.02 7 1 -0.01 0.00 0.00 -0.09 0.43 -0.17 -0.05 -0.07 0.02 8 6 0.00 0.00 0.00 -0.01 -0.10 -0.02 -0.06 0.08 0.02 9 1 0.01 0.00 0.00 -0.09 -0.43 -0.17 -0.05 0.07 0.02 10 6 0.00 0.00 -0.01 0.07 0.01 0.00 0.09 0.00 -0.04 11 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.06 -0.03 0.05 -0.02 0.01 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.06 0.03 0.05 -0.02 -0.01 -0.02 17 1 0.01 0.00 0.00 0.11 -0.01 0.12 0.06 0.03 0.04 18 1 0.00 0.00 0.00 0.01 -0.05 0.06 0.01 0.05 -0.04 19 1 0.00 0.00 0.00 0.01 0.05 0.06 0.02 -0.05 -0.04 20 1 -0.01 0.00 0.00 0.11 0.01 0.12 0.06 -0.03 0.04 21 6 0.00 0.00 0.00 -0.14 0.00 -0.03 0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.10 0.00 0.40 -0.02 0.00 -0.06 23 1 0.00 0.00 0.00 0.20 0.00 -0.39 -0.03 0.00 0.09 34 35 36 A A A Frequencies -- 1132.2107 1132.9716 1174.8405 Red. masses -- 1.2458 1.1750 1.2777 Frc consts -- 0.9409 0.8886 1.0390 IR Inten -- 0.2465 2.7553 12.3250 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 -0.01 0.00 2 1 -0.02 -0.04 0.00 -0.02 -0.03 0.02 -0.05 -0.08 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 4 1 -0.02 0.04 0.00 0.02 -0.03 -0.02 -0.05 0.08 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 6 6 0.00 0.01 0.01 -0.03 -0.02 -0.06 0.04 -0.05 -0.01 7 1 0.04 -0.03 0.03 0.17 -0.19 0.06 -0.28 0.39 -0.26 8 6 0.00 -0.01 0.01 0.03 -0.02 0.06 0.04 0.05 -0.01 9 1 0.04 0.03 0.03 -0.18 -0.19 -0.06 -0.28 -0.39 -0.26 10 6 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.02 0.07 -0.02 -0.02 0.03 0.02 -0.05 0.02 -0.04 14 6 -0.03 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.07 -0.02 0.02 0.03 -0.02 -0.05 -0.02 -0.04 17 1 0.07 0.10 0.06 -0.31 -0.05 -0.23 0.12 0.14 0.33 18 1 0.32 0.57 -0.16 0.04 0.05 0.00 -0.01 0.01 -0.01 19 1 0.32 -0.57 -0.16 -0.04 0.05 0.00 -0.01 -0.01 -0.01 20 1 0.07 -0.10 0.06 0.31 -0.05 0.23 0.12 -0.14 0.33 21 6 -0.04 0.00 0.01 0.00 -0.03 0.00 0.06 0.00 0.06 22 1 0.01 0.00 0.10 0.00 -0.40 0.00 -0.04 0.00 -0.11 23 1 0.06 0.00 -0.11 0.00 0.60 0.00 -0.08 0.00 0.22 37 38 39 A A A Frequencies -- 1189.5269 1240.1301 1257.3174 Red. masses -- 1.5227 2.3508 1.2777 Frc consts -- 1.2695 2.1301 1.1901 IR Inten -- 0.7762 5.7223 0.7479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.06 -0.02 -0.02 0.01 -0.01 -0.01 2 1 0.02 0.02 -0.02 0.27 0.33 -0.09 0.07 0.10 -0.04 3 6 -0.01 0.00 0.01 -0.06 -0.02 0.02 -0.01 -0.01 0.01 4 1 -0.02 0.02 0.02 -0.27 0.33 0.09 -0.07 0.10 0.04 5 6 0.01 0.00 -0.02 0.19 -0.01 -0.07 0.04 0.00 -0.05 6 6 0.05 -0.01 0.04 -0.10 0.04 -0.01 0.02 -0.03 0.01 7 1 -0.19 0.15 -0.07 0.03 -0.40 0.19 -0.48 -0.02 -0.11 8 6 -0.05 -0.01 -0.04 0.10 0.04 0.01 -0.02 -0.03 -0.01 9 1 0.19 0.15 0.07 -0.03 -0.40 -0.19 0.48 -0.02 0.11 10 6 -0.01 0.00 0.02 -0.19 -0.01 0.07 -0.04 0.00 0.05 11 8 0.00 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.03 0.01 -0.01 0.01 0.00 -0.01 13 6 -0.03 -0.07 -0.07 -0.02 -0.02 -0.03 0.05 0.03 0.05 14 6 -0.05 0.03 0.04 0.00 -0.01 0.01 0.00 0.02 -0.01 15 6 0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.02 0.01 16 6 0.03 -0.07 0.07 0.02 -0.02 0.03 -0.05 0.03 -0.05 17 1 -0.18 0.08 0.36 0.18 0.02 0.11 -0.41 -0.04 -0.20 18 1 -0.01 0.10 0.00 0.02 0.03 -0.01 -0.06 -0.07 0.02 19 1 0.01 0.10 0.00 -0.02 0.03 0.01 0.06 -0.07 -0.02 20 1 0.18 0.08 -0.36 -0.18 0.02 -0.11 0.41 -0.04 0.20 21 6 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 1 0.00 -0.64 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 23 1 0.00 0.25 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 40 41 42 A A A Frequencies -- 1266.1529 1291.5369 1293.6600 Red. masses -- 1.2968 1.5660 2.5360 Frc consts -- 1.2249 1.5391 2.5006 IR Inten -- 9.3056 0.0660 109.7804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.07 -0.03 0.03 2 1 -0.06 -0.10 0.04 0.04 0.06 -0.02 -0.34 -0.48 0.10 3 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.07 0.03 0.03 4 1 -0.06 0.10 0.04 -0.04 0.06 0.02 -0.34 0.48 0.10 5 6 0.04 0.00 0.03 0.02 -0.01 -0.02 0.20 -0.02 -0.07 6 6 -0.05 0.00 -0.02 0.03 -0.02 0.02 -0.07 -0.09 0.03 7 1 0.49 0.18 0.04 -0.25 0.17 -0.12 -0.09 -0.03 0.00 8 6 -0.05 0.00 -0.02 -0.03 -0.02 -0.02 -0.07 0.09 0.03 9 1 0.49 -0.18 0.04 0.25 0.17 0.12 -0.09 0.03 0.00 10 6 0.04 0.00 0.03 -0.02 -0.01 0.02 0.20 0.02 -0.07 11 8 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 13 6 -0.07 -0.02 0.00 -0.08 0.05 0.00 0.04 0.02 0.00 14 6 0.03 0.01 0.00 0.05 0.00 -0.03 -0.01 -0.01 0.00 15 6 0.03 -0.01 0.00 -0.05 0.00 0.03 -0.01 0.01 0.00 16 6 -0.07 0.02 0.00 0.08 0.05 0.00 0.04 -0.02 0.00 17 1 0.44 -0.05 -0.02 0.21 0.08 0.11 -0.25 0.00 -0.06 18 1 0.00 0.02 -0.04 -0.02 -0.11 0.03 0.00 -0.01 0.01 19 1 0.00 -0.02 -0.04 0.02 -0.11 -0.03 0.00 0.01 0.01 20 1 0.44 0.05 -0.02 -0.21 0.08 -0.11 -0.25 0.00 -0.06 21 6 0.02 0.00 -0.01 0.00 -0.15 0.00 -0.01 0.00 0.01 22 1 0.00 0.00 -0.05 0.00 0.27 0.00 0.00 0.00 0.01 23 1 -0.04 0.00 0.05 0.00 0.70 0.00 0.03 0.00 -0.04 43 44 45 A A A Frequencies -- 1305.1950 1327.2770 1335.9274 Red. masses -- 1.3239 1.6797 1.5670 Frc consts -- 1.3287 1.7434 1.6477 IR Inten -- 0.4343 4.4866 6.2662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 2 1 -0.02 -0.03 0.01 0.05 0.05 -0.01 0.06 0.05 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 4 1 0.02 -0.03 -0.01 0.05 -0.05 -0.01 0.06 -0.05 -0.01 5 6 -0.01 0.00 0.01 -0.04 0.01 0.02 -0.04 0.01 0.04 6 6 -0.01 0.02 -0.01 0.01 -0.10 -0.01 -0.04 -0.07 0.00 7 1 0.15 -0.14 0.09 -0.02 0.36 -0.20 0.45 0.25 -0.01 8 6 0.01 0.02 0.01 0.01 0.10 -0.01 -0.04 0.07 0.00 9 1 -0.15 -0.14 -0.09 -0.03 -0.36 -0.20 0.45 -0.25 -0.01 10 6 0.01 0.00 -0.01 -0.04 -0.01 0.02 -0.04 -0.01 0.04 11 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 12 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 13 6 0.06 -0.03 -0.06 0.00 0.05 0.11 0.09 0.00 -0.07 14 6 0.02 0.05 -0.02 0.00 0.02 -0.01 -0.02 -0.03 0.01 15 6 -0.02 0.05 0.02 0.00 -0.02 -0.01 -0.02 0.03 0.01 16 6 -0.06 -0.03 0.06 0.00 -0.05 0.11 0.09 0.00 -0.07 17 1 -0.33 0.10 0.32 -0.12 -0.15 -0.50 -0.38 0.10 0.20 18 1 -0.21 -0.28 0.10 0.05 0.07 -0.01 -0.03 -0.05 0.02 19 1 0.21 -0.28 -0.10 0.05 -0.07 -0.01 -0.03 0.05 0.02 20 1 0.33 0.10 -0.32 -0.12 0.15 -0.50 -0.38 -0.10 0.20 21 6 0.00 -0.06 0.00 0.02 0.00 -0.07 -0.04 0.00 0.04 22 1 0.00 0.38 0.00 0.01 0.00 -0.10 0.01 0.00 0.13 23 1 0.00 0.11 0.00 0.02 0.00 -0.08 0.03 0.00 -0.02 46 47 48 A A A Frequencies -- 1355.1722 1376.2173 1406.0336 Red. masses -- 1.5564 1.7665 1.8634 Frc consts -- 1.6841 1.9712 2.1705 IR Inten -- 2.4732 4.6318 7.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.15 -0.09 0.05 2 1 0.08 0.10 -0.01 0.03 0.04 -0.01 0.26 0.62 -0.08 3 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.15 -0.09 -0.05 4 1 -0.08 0.10 0.01 -0.03 0.04 0.01 -0.26 0.62 0.08 5 6 0.05 0.00 0.01 0.02 0.00 0.00 -0.07 0.00 0.02 6 6 -0.09 -0.08 0.05 -0.04 -0.04 0.03 0.02 0.00 -0.01 7 1 0.30 0.52 -0.09 0.12 0.21 -0.03 0.03 -0.02 0.00 8 6 0.09 -0.08 -0.05 0.04 -0.04 -0.03 -0.02 0.00 0.01 9 1 -0.30 0.52 0.09 -0.12 0.21 0.03 -0.03 -0.02 0.00 10 6 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.07 0.00 -0.02 11 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 12 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 13 6 -0.01 0.00 0.01 0.08 0.04 -0.04 0.00 0.00 0.00 14 6 0.05 0.03 -0.02 -0.11 -0.05 0.06 0.00 0.00 0.00 15 6 -0.05 0.03 0.02 0.11 -0.05 -0.06 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 -0.08 0.04 0.04 0.00 0.00 0.00 17 1 -0.10 -0.04 -0.09 -0.20 0.09 0.08 0.00 0.00 0.01 18 1 -0.11 -0.20 0.06 0.22 0.44 -0.12 0.00 0.00 0.00 19 1 0.11 -0.20 -0.06 -0.22 0.44 0.12 0.00 0.00 0.00 20 1 0.10 -0.04 0.09 0.20 0.09 -0.08 0.00 0.00 -0.01 21 6 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 22 1 0.00 -0.16 0.00 0.00 0.42 0.00 0.00 0.01 0.00 23 1 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1529.3313 1655.3675 1680.2382 Red. masses -- 1.1096 5.5805 7.5553 Frc consts -- 1.5290 9.0097 12.5673 IR Inten -- 3.9080 1.2944 13.7610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.06 0.53 -0.02 2 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.41 -0.14 0.13 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.53 -0.02 4 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.41 0.14 0.13 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.00 0.00 0.03 -0.01 0.01 0.03 0.01 -0.01 8 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 9 1 0.01 0.00 0.00 0.03 0.01 0.01 0.03 -0.01 -0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 13 6 0.00 -0.01 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.04 0.45 -0.02 0.00 -0.01 0.00 15 6 0.00 0.01 0.00 0.04 -0.45 -0.02 0.00 0.01 0.00 16 6 0.00 0.01 0.00 0.01 0.06 -0.01 0.00 0.00 0.00 17 1 0.01 -0.01 0.01 -0.24 -0.01 0.14 -0.01 0.00 -0.01 18 1 0.01 -0.01 0.00 -0.39 -0.07 0.22 0.00 0.00 0.00 19 1 0.01 0.01 0.00 -0.39 0.07 0.22 0.00 0.00 0.00 20 1 0.01 0.01 0.01 -0.24 0.01 0.14 -0.01 0.00 -0.01 21 6 -0.01 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.36 0.00 -0.62 -0.05 0.00 -0.11 0.01 0.00 0.01 23 1 0.50 0.00 -0.48 0.08 0.00 -0.05 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1763.2781 1763.8718 3064.7948 Red. masses -- 11.7693 11.4600 1.0639 Frc consts -- 21.5596 21.0072 5.8877 IR Inten -- 339.4075 11.4052 32.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.01 0.10 0.00 0.00 0.00 0.00 2 1 0.12 0.18 -0.04 -0.14 -0.19 0.04 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.01 -0.10 0.00 0.00 0.00 0.00 4 1 -0.12 0.18 0.04 -0.14 0.19 0.04 0.00 0.00 0.00 5 6 0.03 0.55 -0.02 0.04 0.54 -0.02 0.00 0.00 0.00 6 6 0.00 -0.04 0.01 -0.02 -0.04 0.01 0.00 0.00 0.00 7 1 0.05 0.08 -0.02 0.06 0.08 -0.01 0.00 0.00 0.00 8 6 0.00 -0.04 -0.01 -0.02 0.04 0.01 0.00 0.00 0.00 9 1 -0.05 0.08 0.02 0.06 -0.08 -0.01 0.00 0.00 0.00 10 6 -0.03 0.55 0.02 0.04 -0.54 -0.02 0.00 0.00 0.00 11 8 -0.02 -0.36 0.01 -0.02 -0.35 0.01 0.00 0.00 0.00 12 8 0.02 -0.36 -0.01 -0.02 0.35 0.01 0.00 0.00 0.00 13 6 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.04 0.02 0.01 0.04 0.02 0.01 0.00 -0.04 0.02 18 1 0.01 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 19 1 -0.01 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 20 1 -0.04 0.02 -0.01 0.04 -0.02 0.01 0.00 0.04 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.06 22 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.81 0.00 -0.41 23 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.31 0.00 -0.27 55 56 57 A A A Frequencies -- 3078.0371 3089.0374 3130.7630 Red. masses -- 1.0854 1.0846 1.1020 Frc consts -- 6.0589 6.0979 6.3638 IR Inten -- 5.6558 11.3926 25.5036 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.05 0.01 -0.02 -0.05 0.00 0.00 0.00 7 1 0.15 -0.25 -0.64 -0.15 0.25 0.64 0.00 0.01 0.01 8 6 0.01 0.02 -0.05 0.01 0.02 -0.05 0.00 0.00 0.00 9 1 -0.15 -0.25 0.64 -0.15 -0.25 0.64 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.08 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.08 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.35 0.00 0.19 23 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.67 0.00 -0.61 58 59 60 A A A Frequencies -- 3149.7572 3151.2405 3189.3523 Red. masses -- 1.0874 1.0904 1.0868 Frc consts -- 6.3562 6.3794 6.5135 IR Inten -- 19.7104 4.6871 1.9854 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 0.05 -0.03 -0.02 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 0.37 0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.37 -0.19 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 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.06 0.02 0.00 -0.06 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.06 -0.02 0.00 0.06 0.02 0.00 0.00 0.00 17 1 0.02 0.66 -0.22 0.02 0.66 -0.22 0.00 0.00 0.00 18 1 0.03 -0.04 -0.03 0.03 -0.03 -0.02 0.00 0.00 0.00 19 1 -0.03 -0.04 0.03 0.03 0.03 -0.02 0.00 0.00 0.00 20 1 -0.02 0.67 0.22 0.02 -0.66 -0.22 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.09 0.00 -0.09 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3207.4687 3209.1743 3232.6001 Red. masses -- 1.0979 1.0863 1.1057 Frc consts -- 6.6547 6.5912 6.8074 IR Inten -- 10.2725 5.9771 17.6169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.57 -0.37 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.57 0.37 -0.19 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.04 0.03 -0.04 0.05 0.03 15 6 0.00 0.00 0.00 0.04 0.04 -0.03 -0.04 -0.05 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 -0.04 0.01 18 1 0.00 0.00 0.00 0.45 -0.43 -0.32 0.45 -0.43 -0.32 19 1 0.00 0.00 0.00 -0.45 -0.43 0.32 0.45 0.43 -0.32 20 1 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.04 0.01 21 6 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 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1533.799351918.175043040.13758 X 0.99997 0.00005 -0.00789 Y -0.00005 1.00000 0.00000 Z 0.00789 0.00000 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05647 0.04515 0.02849 Rotational constants (GHZ): 1.17665 0.94086 0.59364 Zero-point vibrational energy 487236.6 (Joules/Mol) 116.45234 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.16 115.40 263.89 298.55 380.10 (Kelvin) 454.20 566.78 598.12 649.25 698.31 755.58 802.41 850.96 951.19 1011.56 1061.18 1101.51 1102.04 1136.00 1193.69 1262.68 1305.87 1317.49 1320.64 1335.35 1356.55 1401.52 1406.80 1449.03 1492.09 1500.11 1519.44 1618.83 1629.00 1630.09 1690.33 1711.46 1784.27 1809.00 1821.71 1858.23 1861.29 1877.88 1909.65 1922.10 1949.79 1980.07 2022.97 2200.36 2381.70 2417.49 2536.96 2537.81 4409.55 4428.60 4444.43 4504.46 4531.79 4533.93 4588.76 4614.83 4617.28 4650.98 Zero-point correction= 0.185579 (Hartree/Particle) Thermal correction to Energy= 0.195111 Thermal correction to Enthalpy= 0.196055 Thermal correction to Gibbs Free Energy= 0.150091 Sum of electronic and zero-point Energies= -575.391206 Sum of electronic and thermal Energies= -575.381674 Sum of electronic and thermal Enthalpies= -575.380730 Sum of electronic and thermal Free Energies= -575.426694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.434 39.114 96.740 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.571 Vibrational 120.656 33.152 24.799 Vibration 1 0.595 1.979 4.924 Vibration 2 0.600 1.963 3.886 Vibration 3 0.631 1.862 2.293 Vibration 4 0.641 1.829 2.066 Vibration 5 0.671 1.739 1.634 Vibration 6 0.703 1.644 1.332 Vibration 7 0.761 1.483 0.985 Vibration 8 0.779 1.436 0.907 Vibration 9 0.810 1.358 0.792 Vibration 10 0.841 1.283 0.696 Vibration 11 0.880 1.194 0.598 Vibration 12 0.913 1.123 0.528 Vibration 13 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.918941D-69 -69.036712 -158.962905 Total V=0 0.210544D+17 16.323343 37.585886 Vib (Bot) 0.950894D-83 -83.021868 -191.164915 Vib (Bot) 1 0.436482D+01 0.639966 1.473576 Vib (Bot) 2 0.256752D+01 0.409514 0.942942 Vib (Bot) 3 0.109378D+01 0.038931 0.089642 Vib (Bot) 4 0.958138D+00 -0.018572 -0.042763 Vib (Bot) 5 0.733684D+00 -0.134491 -0.309676 Vib (Bot) 6 0.596998D+00 -0.224027 -0.515841 Vib (Bot) 7 0.454459D+00 -0.342505 -0.788648 Vib (Bot) 8 0.423758D+00 -0.372882 -0.858593 Vib (Bot) 9 0.379637D+00 -0.420632 -0.968541 Vib (Bot) 10 0.343006D+00 -0.464699 -1.070009 Vib (Bot) 11 0.305911D+00 -0.514405 -1.184461 Vib (Bot) 12 0.279307D+00 -0.553918 -1.275444 Vib (Bot) 13 0.254682D+00 -0.594001 -1.367739 Vib (V=0) 0.217865D+03 2.338188 5.383876 Vib (V=0) 1 0.489336D+01 0.689607 1.587880 Vib (V=0) 2 0.311576D+01 0.493563 1.136472 Vib (V=0) 3 0.170265D+01 0.231125 0.532184 Vib (V=0) 4 0.158075D+01 0.198864 0.457902 Vib (V=0) 5 0.138786D+01 0.142345 0.327762 Vib (V=0) 6 0.127872D+01 0.106776 0.245861 Vib (V=0) 7 0.117567D+01 0.070286 0.161840 Vib (V=0) 8 0.115542D+01 0.062739 0.144461 Vib (V=0) 9 0.112779D+01 0.052229 0.120263 Vib (V=0) 10 0.110634D+01 0.043890 0.101061 Vib (V=0) 11 0.108616D+01 0.035893 0.082647 Vib (V=0) 12 0.107272D+01 0.030488 0.070201 Vib (V=0) 13 0.106113D+01 0.025767 0.059331 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.107059D+07 6.029621 13.883716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043500 0.000035755 0.000051965 2 1 -0.000002660 0.000000776 0.000008161 3 6 0.000004791 -0.000039800 -0.000054129 4 1 -0.000007197 -0.000000677 -0.000003621 5 6 -0.000001114 0.000093425 0.000156006 6 6 0.000050898 -0.000094305 0.000020678 7 1 0.000005500 0.000005521 -0.000026844 8 6 0.000088563 0.000088536 0.000066898 9 1 -0.000014654 0.000008088 -0.000014334 10 6 -0.000106261 -0.000083055 -0.000147181 11 8 -0.000011136 -0.000047507 -0.000056789 12 8 0.000031651 0.000040210 0.000046808 13 6 -0.000085446 0.000011560 -0.000014984 14 6 0.000030310 -0.000012320 -0.000032209 15 6 0.000044610 0.000020106 -0.000008128 16 6 -0.000086398 -0.000027435 -0.000033013 17 1 0.000008863 -0.000000970 0.000009886 18 1 -0.000011453 0.000007764 0.000001802 19 1 -0.000010794 -0.000006721 0.000004281 20 1 0.000011428 0.000005386 0.000009694 21 6 0.000014333 -0.000002823 0.000019860 22 1 -0.000000229 -0.000000164 -0.000004980 23 1 0.000002895 -0.000001349 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156006 RMS 0.000046657 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055403 RMS 0.000014050 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00125 0.00296 0.00783 0.01050 0.01194 Eigenvalues --- 0.01603 0.02031 0.02080 0.02230 0.02511 Eigenvalues --- 0.02520 0.03011 0.03284 0.03647 0.03677 Eigenvalues --- 0.03891 0.04077 0.04319 0.04337 0.04431 Eigenvalues --- 0.04981 0.05285 0.05297 0.06419 0.07807 Eigenvalues --- 0.08313 0.08944 0.09879 0.09946 0.10546 Eigenvalues --- 0.10921 0.11886 0.12573 0.15493 0.16244 Eigenvalues --- 0.16564 0.18711 0.19934 0.20432 0.20595 Eigenvalues --- 0.20969 0.22384 0.22715 0.23646 0.24361 Eigenvalues --- 0.28424 0.29255 0.29638 0.31470 0.33596 Eigenvalues --- 0.33597 0.33824 0.34622 0.35115 0.35142 Eigenvalues --- 0.36149 0.36174 0.36494 0.36615 0.52096 Eigenvalues --- 0.55678 0.83451 0.83475 Angle between quadratic step and forces= 64.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053541 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05516 0.00000 0.00000 0.00001 0.00001 2.05517 R2 2.54074 0.00002 0.00000 0.00004 0.00004 2.54079 R3 2.80198 -0.00003 0.00000 -0.00014 -0.00014 2.80184 R4 2.05516 0.00000 0.00000 0.00001 0.00001 2.05517 R5 2.80198 -0.00003 0.00000 -0.00014 -0.00014 2.80184 R6 2.87862 0.00001 0.00000 0.00005 0.00005 2.87867 R7 2.31081 0.00005 0.00000 0.00007 0.00007 2.31089 R8 2.06884 0.00002 0.00000 0.00004 0.00004 2.06888 R9 2.95191 0.00005 0.00000 0.00038 0.00038 2.95229 R10 2.99665 -0.00006 0.00000 -0.00037 -0.00037 2.99628 R11 2.06885 0.00001 0.00000 0.00004 0.00004 2.06888 R12 2.87862 0.00000 0.00000 0.00005 0.00005 2.87867 R13 2.99663 -0.00004 0.00000 -0.00035 -0.00035 2.99628 R14 2.31081 0.00004 0.00000 0.00007 0.00007 2.31089 R15 2.87273 0.00003 0.00000 0.00019 0.00019 2.87292 R16 2.06096 0.00000 0.00000 0.00003 0.00003 2.06098 R17 2.92219 0.00000 0.00000 0.00000 0.00000 2.92219 R18 2.53310 0.00001 0.00000 0.00001 0.00001 2.53311 R19 2.05101 -0.00001 0.00000 -0.00004 -0.00004 2.05097 R20 2.87276 0.00003 0.00000 0.00017 0.00017 2.87292 R21 2.05101 -0.00001 0.00000 -0.00004 -0.00004 2.05097 R22 2.06095 0.00001 0.00000 0.00003 0.00003 2.06098 R23 2.92218 0.00001 0.00000 0.00001 0.00001 2.92219 R24 2.07329 0.00000 0.00000 -0.00001 -0.00001 2.07328 R25 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A1 2.12684 0.00000 0.00000 -0.00001 -0.00001 2.12683 A2 2.00861 0.00000 0.00000 0.00003 0.00003 2.00864 A3 2.14770 0.00000 0.00000 -0.00002 -0.00002 2.14768 A4 2.12684 0.00000 0.00000 -0.00001 -0.00001 2.12683 A5 2.14770 0.00000 0.00000 -0.00003 -0.00003 2.14768 A6 2.00861 0.00000 0.00000 0.00004 0.00004 2.00864 A7 2.08695 0.00002 0.00000 0.00018 0.00018 2.08713 A8 2.09067 0.00000 0.00000 0.00001 0.00001 2.09068 A9 2.10556 -0.00002 0.00000 -0.00018 -0.00018 2.10538 A10 1.83986 0.00001 0.00000 0.00004 0.00004 1.83990 A11 2.04822 -0.00002 0.00000 -0.00013 -0.00013 2.04809 A12 1.93212 0.00000 0.00000 0.00006 0.00006 1.93218 A13 1.94406 -0.00001 0.00000 -0.00008 -0.00008 1.94398 A14 1.90693 0.00000 0.00000 0.00019 0.00019 1.90711 A15 1.79144 0.00001 0.00000 -0.00005 -0.00005 1.79139 A16 1.94403 0.00001 0.00000 -0.00006 -0.00006 1.94398 A17 2.04822 -0.00002 0.00000 -0.00012 -0.00012 2.04809 A18 1.79142 -0.00001 0.00000 -0.00004 -0.00004 1.79139 A19 1.83997 -0.00001 0.00000 -0.00006 -0.00006 1.83990 A20 1.90695 0.00001 0.00000 0.00016 0.00016 1.90711 A21 1.93204 0.00002 0.00000 0.00015 0.00015 1.93218 A22 2.08695 0.00002 0.00000 0.00018 0.00018 2.08713 A23 2.09067 0.00001 0.00000 0.00001 0.00001 2.09068 A24 2.10557 -0.00003 0.00000 -0.00019 -0.00019 2.10538 A25 1.85007 -0.00001 0.00000 -0.00003 -0.00003 1.85003 A26 1.96433 0.00001 0.00000 0.00020 0.00020 1.96453 A27 1.75382 0.00001 0.00000 0.00012 0.00012 1.75394 A28 2.04291 0.00000 0.00000 -0.00013 -0.00013 2.04277 A29 1.75064 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 15 minutes 33.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 17:15:09 2016.