Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023225/Gau-27346.inp" -scrdir="/home/scan-user-1/run/10023225/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27347. 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: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3100462.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 -2.08271 -0.77882 -0.70747 C -2.08271 0.77885 -0.70745 C -1.10287 1.36639 0.28694 C -0.81378 0.70571 1.46676 C -0.81379 -0.70573 1.46675 C -1.10291 -1.3664 0.28693 H -3.08778 -1.13987 -0.44926 H -1.88273 1.1718 -1.71339 H -0.96401 2.44533 0.23835 H -0.37054 1.24532 2.29988 H -0.37057 -1.24536 2.29987 H -0.96406 -2.44534 0.23832 H -1.8827 -1.17175 -1.71341 H -3.08777 1.13989 -0.44919 C 2.58761 -0.00001 0.20736 C 0.75584 0.6917 -0.88983 C 0.75585 -0.6917 -0.88984 H 2.85629 -0.00001 1.2674 H 0.45068 1.34623 -1.69475 H 0.45066 -1.34625 -1.69473 H 3.4945 0. -0.42314 O 1.79717 1.14404 -0.08292 O 1.79718 -1.14404 -0.08294 Add virtual bond connecting atoms C16 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H13 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.301 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(8,19) 2.34 calculate D2E/DX2 analytically ! ! R18 R(13,20) 2.3399 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8256 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.1842 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.9631 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.058 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 110.1648 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.3234 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8252 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.9631 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.1843 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.1649 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.0579 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.3237 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.6687 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.9482 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.1904 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 119.0009 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.3179 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 99.4796 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.5411 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.131 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.7617 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.5413 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.7619 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.131 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6692 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.9483 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 94.1891 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.0015 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.3167 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4791 calculate D2E/DX2 analytically ! ! A31 A(2,8,19) 101.592 calculate D2E/DX2 analytically ! ! A32 A(1,13,20) 101.5932 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5849 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.5605 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.5612 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8904 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8904 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2914 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.0509 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.5811 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.2643 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.2472 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9506 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.4625 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 107.0494 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 88.5782 calculate D2E/DX2 analytically ! ! A47 A(6,17,23) 102.2647 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2494 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9505 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 116.4627 calculate D2E/DX2 analytically ! ! A51 A(8,19,16) 104.0169 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 104.0183 calculate D2E/DX2 analytically ! ! A53 A(15,22,16) 105.8334 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.8338 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0019 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.1802 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -120.1653 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 120.1693 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.6524 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0021 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -124.1766 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0017 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.6562 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 31.5381 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -172.1923 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -69.5253 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -89.2738 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 66.9958 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 169.6627 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 156.154 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -47.5764 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,17) 55.0906 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,20) 90.1676 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,20) -35.5115 calculate D2E/DX2 analytically ! ! D21 D(7,1,13,20) -151.808 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -31.5416 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 172.1921 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) 69.524 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -156.1573 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 47.5764 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,16) -55.0917 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 89.2702 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -66.9961 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,16) -169.6642 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,19) -90.1664 calculate D2E/DX2 analytically ! ! D32 D(3,2,8,19) 35.5123 calculate D2E/DX2 analytically ! ! D33 D(14,2,8,19) 151.8089 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 33.2877 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -161.0123 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -171.1559 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -5.4559 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) -66.0241 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,10) 99.6759 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,17) -64.5763 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,19) 64.1558 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,22) -179.0508 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,17) 57.0952 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,19) -174.1727 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,22) -57.3793 calculate D2E/DX2 analytically ! ! D46 D(9,3,16,17) 178.2275 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,19) -53.0404 calculate D2E/DX2 analytically ! ! D48 D(9,3,16,22) 63.753 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -0.0009 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) 165.7548 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) -165.755 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 0.0007 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -33.2853 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 171.155 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,17) 66.0243 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) 161.0131 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 5.4534 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,17) -99.6774 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 64.5759 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) -64.1571 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,23) 179.0499 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -57.0958 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) 174.1712 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,23) 57.3783 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -178.2282 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) 53.0388 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,23) -63.7542 calculate D2E/DX2 analytically ! ! D68 D(2,8,19,16) 19.5655 calculate D2E/DX2 analytically ! ! D69 D(1,13,20,17) -19.5697 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,16) -136.1628 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,16) 102.1452 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,16) -17.298 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 136.1628 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,17) -102.1449 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,17) 17.2984 calculate D2E/DX2 analytically ! ! D76 D(3,16,17,6) 0.0003 calculate D2E/DX2 analytically ! ! D77 D(3,16,17,20) 101.5718 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,23) -109.8903 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,6) -101.5754 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) -0.004 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,23) 148.5339 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,6) 109.8912 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,20) -148.5373 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,23) 0.0006 calculate D2E/DX2 analytically ! ! D85 D(3,16,19,8) -37.1028 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,8) 73.3622 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,8) -140.1072 calculate D2E/DX2 analytically ! ! D88 D(3,16,22,15) 123.8131 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,15) 10.7399 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,15) -141.6041 calculate D2E/DX2 analytically ! ! D91 D(6,17,20,13) 37.1049 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,13) -73.3562 calculate D2E/DX2 analytically ! ! D93 D(23,17,20,13) 140.1083 calculate D2E/DX2 analytically ! ! D94 D(6,17,23,15) -123.8126 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,15) -10.741 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) 141.6077 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082712 -0.778818 -0.707472 2 6 0 -2.082709 0.778846 -0.707453 3 6 0 -1.102871 1.366389 0.286937 4 6 0 -0.813780 0.705709 1.466758 5 6 0 -0.813792 -0.705730 1.466751 6 6 0 -1.102912 -1.366397 0.286932 7 1 0 -3.087782 -1.139867 -0.449259 8 1 0 -1.882727 1.171800 -1.713387 9 1 0 -0.964010 2.445333 0.238351 10 1 0 -0.370537 1.245320 2.299880 11 1 0 -0.370569 -1.245360 2.299872 12 1 0 -0.964059 -2.445340 0.238322 13 1 0 -1.882701 -1.171748 -1.713410 14 1 0 -3.087767 1.139894 -0.449194 15 6 0 2.587607 -0.000006 0.207362 16 6 0 0.755843 0.691702 -0.889825 17 6 0 0.755854 -0.691699 -0.889841 18 1 0 2.856294 -0.000006 1.267404 19 1 0 0.450680 1.346234 -1.694746 20 1 0 0.450655 -1.346250 -1.694732 21 1 0 3.494503 -0.000001 -0.423135 22 8 0 1.797173 1.144037 -0.082922 23 8 0 1.797184 -1.144035 -0.082936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557664 0.000000 3 C 2.559463 1.514629 0.000000 4 C 2.922548 2.518476 1.382769 0.000000 5 C 2.518481 2.922547 2.401917 1.411439 0.000000 6 C 1.514627 2.559467 2.732786 2.401918 1.382767 7 H 1.098725 2.181352 3.280728 3.499765 3.005096 8 H 2.203808 1.098321 2.155768 3.387213 3.844609 9 H 3.541359 2.218831 1.088928 2.134911 3.385370 10 H 4.009095 3.491874 2.145439 1.087077 2.167297 11 H 3.491878 4.009094 3.377781 2.167299 1.087078 12 H 2.218830 3.541362 3.814566 3.385373 2.134915 13 H 1.098321 2.203808 3.324404 3.844594 3.387206 14 H 2.181353 1.098724 2.129085 3.005063 3.499734 15 C 4.822380 4.822380 3.936114 3.695070 3.695081 16 C 3.202043 2.845739 2.301041 2.831501 3.157534 17 C 2.845752 3.202063 3.012539 3.157540 2.831521 18 H 5.375915 5.375911 4.301551 3.742622 3.742635 19 H 3.450888 2.777541 2.518133 3.464713 3.975489 20 H 2.777519 3.450896 3.701198 3.975469 3.464689 21 H 5.638504 5.638505 4.848409 4.757208 4.757219 22 O 4.375036 3.946757 2.931977 3.067689 3.555315 23 O 3.946774 4.375050 3.853486 3.555311 3.067709 6 7 8 9 10 6 C 0.000000 7 H 2.129085 0.000000 8 H 3.324430 2.897237 0.000000 9 H 3.814569 4.223372 2.505037 0.000000 10 H 3.377780 4.542059 4.289340 2.458077 0.000000 11 H 2.145438 3.866794 4.922960 4.268871 2.490680 12 H 1.088927 2.585967 4.211511 4.890673 4.268871 13 H 2.155766 1.746801 2.343548 4.211489 4.922942 14 H 3.280705 2.279761 1.746804 2.585968 3.866764 15 C 3.936151 5.825845 5.004627 4.312149 3.831460 16 C 3.012557 4.280443 2.805495 2.702942 3.427746 17 C 2.301092 3.894676 3.333612 3.751229 3.898092 18 H 4.301588 6.291125 5.719840 4.651167 3.609610 19 H 3.701224 4.500294 2.339992 2.635570 4.079414 20 H 2.518128 3.756905 3.433015 4.484884 4.831927 21 H 4.848449 6.680303 5.652652 5.127920 4.889189 22 O 3.853513 5.404924 4.025028 3.069319 3.222882 23 O 2.932031 4.898684 4.643620 4.539932 4.010716 11 12 13 14 15 11 H 0.000000 12 H 2.458083 0.000000 13 H 4.289335 2.505034 0.000000 14 H 4.542022 4.223354 2.897260 0.000000 15 C 3.831489 4.312186 5.004598 5.825831 0.000000 16 C 3.898100 3.751241 3.333565 3.894659 2.244468 17 C 3.427775 2.702982 2.805474 4.280459 2.244463 18 H 3.609646 4.651211 5.719817 6.291100 1.093564 19 H 4.831954 4.484894 3.432965 3.756938 3.161777 20 H 4.079393 2.635548 2.339947 4.500301 3.161787 21 H 4.889220 5.127961 5.652621 6.680293 1.104530 22 O 4.010739 4.539959 4.643579 4.898654 1.420523 23 O 3.222917 3.069375 4.025018 5.404926 1.420508 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089335 3.089335 0.000000 19 H 1.081404 2.212278 4.046440 0.000000 20 H 2.212298 1.081403 4.046446 2.692484 0.000000 21 H 2.862955 2.862946 1.806996 3.562892 3.562914 22 O 1.392863 2.259511 2.062511 2.109953 3.257694 23 O 2.259511 1.392865 2.062507 3.257675 2.109957 21 22 23 21 H 0.000000 22 O 2.074969 0.000000 23 O 2.074956 2.288072 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.082712 0.778818 -0.707472 2 6 0 2.082709 -0.778846 -0.707453 3 6 0 1.102871 -1.366389 0.286937 4 6 0 0.813780 -0.705709 1.466758 5 6 0 0.813792 0.705730 1.466751 6 6 0 1.102912 1.366397 0.286932 7 1 0 3.087782 1.139867 -0.449259 8 1 0 1.882727 -1.171800 -1.713387 9 1 0 0.964010 -2.445333 0.238351 10 1 0 0.370537 -1.245320 2.299880 11 1 0 0.370569 1.245360 2.299872 12 1 0 0.964059 2.445340 0.238322 13 1 0 1.882701 1.171748 -1.713410 14 1 0 3.087767 -1.139894 -0.449194 15 6 0 -2.587607 0.000006 0.207362 16 6 0 -0.755843 -0.691702 -0.889825 17 6 0 -0.755854 0.691699 -0.889841 18 1 0 -2.856294 0.000006 1.267404 19 1 0 -0.450680 -1.346234 -1.694746 20 1 0 -0.450655 1.346250 -1.694732 21 1 0 -3.494503 0.000001 -0.423135 22 8 0 -1.797173 -1.144037 -0.082922 23 8 0 -1.797184 1.144035 -0.082936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534424 0.9990324 0.9274095 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.935755405765 1.471752697167 -1.336928234503 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 3.935755405765 1.471752697167 -1.336928234503 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 3.935755405765 1.471752697167 -1.336928234503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.935755405765 1.471752697167 -1.336928234503 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.935749696768 -1.471805669888 -1.336892329707 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 C2 Shell 6 SP 3 bf 17 - 20 3.935749696768 -1.471805669888 -1.336892329707 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 C2 Shell 7 SP 1 bf 21 - 24 3.935749696768 -1.471805669888 -1.336892329707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.935749696768 -1.471805669888 -1.336892329707 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084124207155 -2.582101006135 0.542232439574 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 10 SP 3 bf 32 - 35 2.084124207155 -2.582101006135 0.542232439574 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 11 SP 1 bf 36 - 39 2.084124207155 -2.582101006135 0.542232439574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084124207155 -2.582101006135 0.542232439574 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537821406562 -1.333596737270 2.771771015401 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 C4 Shell 14 SP 3 bf 47 - 50 1.537821406562 -1.333596737270 2.771771015401 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 C4 Shell 15 SP 1 bf 51 - 54 1.537821406562 -1.333596737270 2.771771015401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537821406562 -1.333596737270 2.771771015401 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.537844119355 1.333636426004 2.771757787318 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 18 SP 3 bf 62 - 65 1.537844119355 1.333636426004 2.771757787318 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 19 SP 1 bf 66 - 69 1.537844119355 1.333636426004 2.771757787318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.537844119355 1.333636426004 2.771757787318 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.084201755784 2.582116113648 0.542222990943 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 22 SP 3 bf 77 - 80 2.084201755784 2.582116113648 0.542222990943 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 23 SP 1 bf 81 - 84 2.084201755784 2.582116113648 0.542222990943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.084201755784 2.582116113648 0.542222990943 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.835062459374 2.154036402027 -0.848976380552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.835062459374 2.154036402027 -0.848976380552 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.557838475217 -2.214381107598 -3.237832097465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.557838475217 -2.214381107598 -3.237832097465 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.821714919035 -4.621009675305 0.450418205681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.821714919035 -4.621009675305 0.450418205681 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.700213512449 -2.353313734232 4.346143430683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.700213512449 -2.353313734232 4.346143430683 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.700274047354 2.353389350423 4.346128312874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.700274047354 2.353389350423 4.346128312874 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.821807640635 4.621022900192 0.450363403623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.821807640635 4.621022900192 0.450363403623 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.557789402245 2.214282791675 -3.237875561166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.557789402245 2.214282791675 -3.237875561166 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835034055205 -2.154087536406 -0.848853548354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.835034055205 -2.154087536406 -0.848853548354 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889868477356 0.000011427549 0.391857482549 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 42 SP 3 bf 108 - 111 -4.889868477356 0.000011427549 0.391857482549 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 43 SP 1 bf 112 - 115 -4.889868477356 0.000011427549 0.391857482549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889868477356 0.000011427549 0.391857482549 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428336194959 -1.307127303202 -1.681525464013 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 46 SP 3 bf 123 - 126 -1.428336194959 -1.307127303202 -1.681525464013 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 47 SP 1 bf 127 - 130 -1.428336194959 -1.307127303202 -1.681525464013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428336194959 -1.307127303202 -1.681525464013 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428356946583 1.307121718758 -1.681555699631 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 C17 Shell 50 SP 3 bf 138 - 141 -1.428356946583 1.307121718758 -1.681555699631 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 C17 Shell 51 SP 1 bf 142 - 145 -1.428356946583 1.307121718758 -1.681555699631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428356946583 1.307121718758 -1.681555699631 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.397613322823 0.000011434417 2.395046551906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.397613322823 0.000011434417 2.395046551906 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851661715801 -2.544013536213 -3.202605712622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851661715801 -2.544013536213 -3.202605712622 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851614403820 2.544043840963 -3.202579256456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851614403820 2.544043840963 -3.202579256456 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603653548365 0.000002002101 -0.799609175057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.603653548365 0.000002002101 -0.799609175057 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396164720480 -2.161916546902 -0.156699778209 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 O22 Shell 62 SP 3 bf 161 - 164 -3.396164720480 -2.161916546902 -0.156699778209 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 O22 Shell 63 SP 1 bf 165 - 168 -3.396164720480 -2.161916546902 -0.156699778209 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396164720480 -2.161916546902 -0.156699778209 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396185448977 2.161912905422 -0.156726234375 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 O23 Shell 66 SP 3 bf 176 - 179 -3.396185448977 2.161912905422 -0.156726234375 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 O23 Shell 67 SP 1 bf 180 - 183 -3.396185448977 2.161912905422 -0.156726234375 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396185448977 2.161912905422 -0.156726234375 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1440613727 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586538 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-02 1.77D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.62D-05 1.53D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.59D-07 5.06D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-10 1.69D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-13 4.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 385 with 72 vectors. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74706 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81300 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07615 1.12039 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25153 1.28995 Alpha virt. eigenvalues -- 1.31429 1.32933 1.39990 1.41503 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56393 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64405 1.67980 1.73245 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01321 2.01547 2.02323 2.05930 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18118 2.18366 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27829 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55037 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70153 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80345 2.88870 2.89679 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 2 2S 0.00013 0.00004 -0.00005 -0.00009 0.00007 3 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 4 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 5 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 6 3S -0.00093 -0.00026 0.00003 0.00021 0.00052 7 3PX 0.00046 0.00008 -0.00022 -0.00031 0.00031 8 3PY 0.00013 -0.00011 -0.00017 0.00004 -0.00019 9 3PZ -0.00015 -0.00008 0.00006 -0.00029 0.00052 10 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 11 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 12 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 13 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 14 4XZ 0.00002 0.00001 -0.00002 0.00002 -0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 16 2 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 17 2S -0.00009 0.00010 -0.00005 -0.00009 -0.00007 18 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 19 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 20 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 21 3S 0.00068 -0.00068 0.00003 0.00021 -0.00052 22 3PX -0.00036 0.00030 -0.00022 -0.00031 -0.00031 23 3PY 0.00017 0.00003 0.00017 -0.00004 -0.00019 24 3PZ 0.00009 -0.00014 0.00006 -0.00029 -0.00052 25 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 26 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 27 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 28 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 31 3 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00008 -0.00011 0.00008 -0.00040 -0.00093 33 2PX 0.00002 -0.00005 -0.00004 0.00006 0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00071 0.00076 -0.00054 0.00142 0.00418 37 3PX 0.00000 0.00015 0.00018 -0.00077 -0.00117 38 3PY -0.00031 0.00029 -0.00038 0.00027 0.00133 39 3PZ 0.00007 -0.00031 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00007 0.00003 -0.00003 -0.00021 -0.00032 48 2PX 0.00004 -0.00006 0.00004 0.00009 0.00005 49 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 50 2PZ 0.00001 -0.00002 -0.00004 0.00014 0.00014 51 3S 0.00091 -0.00033 0.00056 0.00021 0.00042 52 3PX -0.00009 0.00005 -0.00004 -0.00015 -0.00041 53 3PY 0.00027 -0.00010 -0.00012 0.00018 0.00110 54 3PZ -0.00029 0.00017 -0.00013 -0.00010 0.00054 55 4XX -0.00006 0.00006 -0.00003 -0.00015 -0.00015 56 4YY -0.00003 0.00004 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00003 0.00003 0.00000 -0.00014 -0.00013 58 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 59 4XZ -0.00001 0.00001 -0.00002 0.00003 0.00002 60 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 61 5 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 62 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 63 2PX -0.00006 -0.00003 0.00004 0.00009 -0.00005 64 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 65 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 66 3S -0.00096 0.00015 0.00056 0.00021 -0.00042 67 3PX 0.00010 0.00000 -0.00004 -0.00015 0.00041 68 3PY 0.00028 -0.00004 0.00012 -0.00018 0.00110 69 3PZ 0.00033 0.00001 -0.00013 -0.00010 -0.00054 70 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 71 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 72 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 73 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 74 4XZ 0.00001 0.00001 -0.00002 0.00003 -0.00002 75 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 76 6 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 77 2S -0.00012 -0.00006 0.00008 -0.00040 0.00093 78 2PX -0.00004 -0.00003 -0.00004 0.00006 -0.00005 79 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 80 2PZ 0.00002 0.00002 0.00002 -0.00002 0.00005 81 3S 0.00099 0.00032 -0.00054 0.00143 -0.00418 82 3PX 0.00007 0.00013 0.00018 -0.00077 0.00116 83 3PY -0.00041 -0.00011 0.00038 -0.00028 0.00133 84 3PZ -0.00021 -0.00024 -0.00029 -0.00005 -0.00027 85 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 86 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 88 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 89 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 90 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 91 7 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 92 2S -0.00010 0.00001 0.00011 0.00031 -0.00036 93 8 H 1S -0.00005 0.00005 -0.00002 -0.00003 -0.00004 94 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 96 2S -0.00005 0.00005 -0.00012 -0.00010 -0.00006 97 10 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 98 2S 0.00005 -0.00003 -0.00005 -0.00014 -0.00013 99 11 H 1S 0.00004 0.00001 -0.00003 0.00005 0.00002 100 2S -0.00006 -0.00001 -0.00005 -0.00014 0.00013 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00006 0.00002 -0.00012 -0.00011 0.00006 103 13 H 1S 0.00007 0.00002 -0.00002 -0.00003 0.00004 104 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 106 2S 0.00009 -0.00004 0.00011 0.00031 0.00036 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00009 0.00035 0.04865 -0.00053 0.00000 109 2PX 0.00007 0.00026 0.00093 0.00014 0.00000 110 2PY 0.00042 -0.00011 0.00000 0.00000 0.00006 111 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00069 -0.00268 -0.01346 0.00269 0.00000 113 3PX -0.00020 -0.00079 -0.00021 0.00125 0.00000 114 3PY -0.00115 0.00030 0.00000 0.00000 0.00003 115 3PZ 0.00003 0.00011 0.00041 -0.00116 0.00000 116 4XX 0.00004 0.00014 -0.00874 0.00018 0.00000 117 4YY 0.00009 0.00036 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY 0.00018 -0.00005 0.00000 0.00000 -0.00004 120 4XZ -0.00001 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ -0.00006 0.00001 0.00000 0.00000 0.00006 122 16 C 1S -0.00001 0.00000 -0.00012 0.70151 0.70290 123 2S -0.00009 0.00028 -0.00037 0.03457 0.03564 124 2PX 0.00017 -0.00019 -0.00006 -0.00042 -0.00032 125 2PY 0.00005 -0.00014 -0.00013 -0.00028 0.00007 126 2PZ -0.00014 0.00018 0.00003 0.00052 0.00061 127 3S 0.00125 -0.00168 0.00100 -0.00726 -0.01891 128 3PX -0.00094 0.00063 -0.00084 -0.00005 -0.00002 129 3PY -0.00033 0.00059 0.00051 0.00056 -0.00447 130 3PZ 0.00085 -0.00060 0.00071 -0.00060 -0.00249 131 4XX -0.00007 0.00007 0.00012 -0.00638 -0.00612 132 4YY -0.00014 0.00002 -0.00003 -0.00642 -0.00590 133 4ZZ -0.00006 0.00001 -0.00006 -0.00634 -0.00608 134 4XY -0.00002 0.00007 -0.00004 0.00009 -0.00004 135 4XZ 0.00005 -0.00005 -0.00017 -0.00020 -0.00020 136 4YZ 0.00001 -0.00007 -0.00001 0.00008 0.00001 137 17 C 1S 0.00001 0.00000 -0.00012 0.70255 -0.70185 138 2S 0.00021 0.00020 -0.00037 0.03463 -0.03559 139 2PX -0.00024 -0.00008 -0.00006 -0.00042 0.00032 140 2PY 0.00012 0.00010 0.00013 0.00028 0.00007 141 2PZ 0.00021 0.00009 0.00003 0.00052 -0.00061 142 3S -0.00191 -0.00086 0.00100 -0.00728 0.01890 143 3PX 0.00113 0.00009 -0.00084 -0.00005 0.00002 144 3PY -0.00058 -0.00036 -0.00051 -0.00055 -0.00447 145 3PZ -0.00103 -0.00011 0.00071 -0.00060 0.00249 146 4XX 0.00010 0.00003 0.00012 -0.00639 0.00611 147 4YY 0.00014 -0.00005 -0.00003 -0.00643 0.00589 148 4ZZ 0.00006 -0.00002 -0.00006 -0.00635 0.00607 149 4XY -0.00005 -0.00006 0.00004 -0.00009 -0.00004 150 4XZ -0.00007 -0.00002 -0.00017 -0.00020 0.00020 151 4YZ 0.00004 0.00006 0.00001 -0.00008 0.00001 152 18 H 1S 0.00004 0.00016 -0.00017 -0.00001 0.00000 153 2S 0.00003 0.00013 0.00248 0.00023 0.00000 154 19 H 1S 0.00001 0.00011 0.00006 -0.00027 -0.00008 155 2S 0.00008 0.00005 0.00031 0.00163 0.00089 156 20 H 1S 0.00004 0.00011 0.00006 -0.00027 0.00008 157 2S -0.00005 0.00009 0.00031 0.00163 -0.00088 158 21 H 1S 0.00003 0.00013 -0.00010 -0.00021 0.00000 159 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.50345 0.85557 -0.00006 -0.00003 -0.00013 161 2S -0.01299 0.02223 0.00005 0.00011 -0.00031 162 2PX -0.00007 0.00010 0.00010 -0.00010 -0.00007 163 2PY -0.00046 0.00074 0.00000 0.00004 -0.00003 164 2PZ 0.00016 -0.00027 -0.00005 0.00003 0.00003 165 3S -0.00690 0.01121 0.00094 -0.00008 0.00324 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0.31107 158 21 H 1S 0.54065 159 2S 0.33335 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90459 163 2PY 0.96625 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48630 167 3PY 0.56110 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90460 178 2PY 0.96625 179 2PZ 1.04403 180 3S 1.01131 181 3PX 0.48631 182 3PY 0.56109 183 3PZ 0.60067 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075080 0.329145 -0.035090 -0.030118 -0.024796 0.371242 2 C 0.329145 5.075083 0.371239 -0.024796 -0.030117 -0.035091 3 C -0.035090 0.371239 4.996744 0.567567 -0.040452 -0.023077 4 C -0.030118 -0.024796 0.567567 4.863735 0.513830 -0.040452 5 C -0.024796 -0.030117 -0.040452 0.513830 4.863720 0.567574 6 C 0.371242 -0.035091 -0.023077 -0.040452 0.567574 4.996736 7 H 0.368644 -0.035154 0.002205 0.001827 -0.005806 -0.034291 8 H -0.028744 0.356910 -0.037708 0.003490 0.000899 0.001629 9 H 0.005215 -0.053192 0.361728 -0.038390 0.007059 0.000197 10 H -0.000116 0.005622 -0.049075 0.366954 -0.050068 0.005863 11 H 0.005622 -0.000116 0.005863 -0.050069 0.366954 -0.049076 12 H -0.053193 0.005215 0.000197 0.007059 -0.038390 0.361728 13 H 0.356910 -0.028743 0.001629 0.000899 0.003489 -0.037708 14 H -0.035153 0.368644 -0.034290 -0.005807 0.001827 0.002205 15 C 0.000003 0.000003 0.001062 0.002093 0.002093 0.001062 16 C -0.008676 -0.016332 0.108669 -0.014278 -0.027134 -0.005095 17 C -0.016328 -0.008676 -0.005095 -0.027137 -0.014274 0.108663 18 H -0.000003 -0.000003 0.000223 -0.000026 -0.000026 0.000222 19 H 0.000177 -0.002066 -0.025387 -0.000241 0.001155 0.001566 20 H -0.002066 0.000177 0.001566 0.001155 -0.000242 -0.025385 21 H 0.000003 0.000003 -0.000104 0.000173 0.000173 -0.000104 22 O 0.000172 0.000367 -0.020441 0.001625 0.002494 -0.000063 23 O 0.000367 0.000172 -0.000063 0.002494 0.001624 -0.020438 7 8 9 10 11 12 1 C 0.368644 -0.028744 0.005215 -0.000116 0.005622 -0.053193 2 C -0.035154 0.356910 -0.053192 0.005622 -0.000116 0.005215 3 C 0.002205 -0.037708 0.361728 -0.049075 0.005863 0.000197 4 C 0.001827 0.003490 -0.038390 0.366954 -0.050069 0.007059 5 C -0.005806 0.000899 0.007059 -0.050068 0.366954 -0.038390 6 C -0.034291 0.001629 0.000197 0.005863 -0.049076 0.361728 7 H 0.601471 0.004711 -0.000109 -0.000002 -0.000064 -0.000542 8 H 0.004711 0.625243 -0.001212 -0.000185 0.000016 -0.000165 9 H -0.000109 -0.001212 0.610154 -0.007911 -0.000146 -0.000003 10 H -0.000002 -0.000185 -0.007911 0.612028 -0.007056 -0.000146 11 H -0.000064 0.000016 -0.000146 -0.007056 0.612029 -0.007911 12 H -0.000542 -0.000165 -0.000003 -0.000146 -0.007911 0.610154 13 H -0.043450 -0.011486 -0.000165 0.000016 -0.000185 -0.001211 14 H -0.010679 -0.043449 -0.000542 -0.000064 -0.000002 -0.000109 15 C 0.000000 -0.000011 -0.000074 0.000109 0.000109 -0.000074 16 C 0.000388 -0.005288 -0.008925 0.000046 0.000247 0.000944 17 C 0.002106 0.000463 0.000944 0.000247 0.000046 -0.008925 18 H 0.000000 -0.000001 0.000003 0.000087 0.000087 0.000003 19 H 0.000014 0.007913 0.000007 -0.000105 0.000012 -0.000045 20 H -0.000275 -0.000511 -0.000045 0.000012 -0.000105 0.000007 21 H 0.000000 0.000001 0.000000 0.000002 0.000002 0.000000 22 O -0.000001 0.000142 0.000694 0.000455 -0.000013 -0.000014 23 O -0.000024 -0.000004 -0.000014 -0.000013 0.000455 0.000694 13 14 15 16 17 18 1 C 0.356910 -0.035153 0.000003 -0.008676 -0.016328 -0.000003 2 C -0.028743 0.368644 0.000003 -0.016332 -0.008676 -0.000003 3 C 0.001629 -0.034290 0.001062 0.108669 -0.005095 0.000223 4 C 0.000899 -0.005807 0.002093 -0.014278 -0.027137 -0.000026 5 C 0.003489 0.001827 0.002093 -0.027134 -0.014274 -0.000026 6 C -0.037708 0.002205 0.001062 -0.005095 0.108663 0.000222 7 H -0.043450 -0.010679 0.000000 0.000388 0.002106 0.000000 8 H -0.011486 -0.043449 -0.000011 -0.005288 0.000463 -0.000001 9 H -0.000165 -0.000542 -0.000074 -0.008925 0.000944 0.000003 10 H 0.000016 -0.000064 0.000109 0.000046 0.000247 0.000087 11 H -0.000185 -0.000002 0.000109 0.000247 0.000046 0.000087 12 H -0.001211 -0.000109 -0.000074 0.000944 -0.008925 0.000003 13 H 0.625246 0.004711 -0.000011 0.000463 -0.005288 -0.000001 14 H 0.004711 0.601470 0.000000 0.002106 0.000388 0.000000 15 C -0.000011 0.000000 4.653424 -0.062521 -0.062520 0.370051 16 C 0.000463 0.002106 -0.062521 4.925855 0.511386 0.005088 17 C -0.005288 0.000388 -0.062520 0.511386 4.925854 0.005088 18 H -0.000001 0.000000 0.370051 0.005088 0.005088 0.603027 19 H -0.000511 -0.000275 0.005511 0.363408 -0.045553 -0.000316 20 H 0.007913 0.000014 0.005511 -0.045553 0.363409 -0.000316 21 H 0.000001 0.000000 0.344916 0.005054 0.005053 -0.067632 22 O -0.000004 -0.000024 0.265672 0.232645 -0.040901 -0.034071 23 O 0.000142 -0.000001 0.265676 -0.040902 0.232646 -0.034072 19 20 21 22 23 1 C 0.000177 -0.002066 0.000003 0.000172 0.000367 2 C -0.002066 0.000177 0.000003 0.000367 0.000172 3 C -0.025387 0.001566 -0.000104 -0.020441 -0.000063 4 C -0.000241 0.001155 0.000173 0.001625 0.002494 5 C 0.001155 -0.000242 0.000173 0.002494 0.001624 6 C 0.001566 -0.025385 -0.000104 -0.000063 -0.020438 7 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 8 H 0.007913 -0.000511 0.000001 0.000142 -0.000004 9 H 0.000007 -0.000045 0.000000 0.000694 -0.000014 10 H -0.000105 0.000012 0.000002 0.000455 -0.000013 11 H 0.000012 -0.000105 0.000002 -0.000013 0.000455 12 H -0.000045 0.000007 0.000000 -0.000014 0.000694 13 H -0.000511 0.007913 0.000001 -0.000004 0.000142 14 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005511 0.344916 0.265672 0.265676 16 C 0.363408 -0.045553 0.005054 0.232645 -0.040902 17 C -0.045553 0.363409 0.005053 -0.040901 0.232646 18 H -0.000316 -0.000316 -0.067632 -0.034071 -0.034072 19 H 0.566963 -0.000241 0.000722 -0.034868 0.002095 20 H -0.000241 0.566956 0.000722 0.002095 -0.034867 21 H 0.000722 0.000722 0.685980 -0.050482 -0.050484 22 O -0.034868 0.002095 -0.050482 8.198880 -0.046025 23 O 0.002095 -0.034867 -0.050484 -0.046025 8.198868 Mulliken charges: 1 1 C -0.278298 2 C -0.278295 3 C -0.147908 4 C -0.101587 5 C -0.101586 6 C -0.147908 7 H 0.149028 8 H 0.127346 9 H 0.124726 10 H 0.123302 11 H 0.123302 12 H 0.124726 13 H 0.127346 14 H 0.149028 15 C 0.207911 16 C 0.078402 17 C 0.078403 18 H 0.152586 19 H 0.160064 20 H 0.160066 21 H 0.126002 22 O -0.478333 23 O -0.478327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001924 2 C -0.001920 3 C -0.023182 4 C 0.021716 5 C 0.021717 6 C -0.023182 15 C 0.486500 16 C 0.238466 17 C 0.238470 22 O -0.478333 23 O -0.478327 APT charges: 1 1 C -0.928967 2 C -0.928964 3 C -0.547919 4 C -0.457282 5 C -0.457294 6 C -0.547904 7 H 0.582129 8 H 0.388675 9 H 0.474789 10 H 0.484426 11 H 0.484430 12 H 0.474788 13 H 0.388667 14 H 0.582125 15 C -0.634985 16 C -0.367706 17 C -0.367688 18 H 0.467329 19 H 0.471973 20 H 0.471971 21 H 0.553470 22 O -0.293037 23 O -0.293027 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041829 2 C 0.041836 3 C -0.073130 4 C 0.027144 5 C 0.027136 6 C -0.073116 15 C 0.385814 16 C 0.104267 17 C 0.104283 22 O -0.293037 23 O -0.293027 Electronic spatial extent (au): = 1485.1870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.0001 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5565 YY= -66.3028 ZZ= -62.1439 XY= 0.0000 XZ= -2.8231 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3017 ZZ= 1.8572 XY= 0.0000 XZ= -2.8231 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7742 YYY= 0.0003 ZZZ= -0.8999 XYY= 4.0793 XXY= 0.0001 XXZ= 0.4485 XZZ= -11.0200 YZZ= 0.0001 YYZ= -2.8065 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9237 YYYY= -453.5172 ZZZZ= -374.8148 XXXY= -0.0005 XXXZ= -18.8655 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -10.3956 ZZZY= 0.0003 XXYY= -281.2272 XXZZ= -255.2303 YYZZ= -134.5001 XXYZ= -0.0001 YYXZ= -1.1853 ZZXY= 0.0001 N-N= 6.491440613727D+02 E-N=-2.463395937601D+03 KE= 4.958693113891D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026215 2 O -19.168143 29.026405 3 O -10.286017 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185786 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891302 9 O -10.184984 15.885113 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102114 2.290454 13 O -1.006404 2.783778 14 O -0.830584 1.393775 15 O -0.761093 1.732927 16 O -0.735993 1.473515 17 O -0.729961 1.511910 18 O -0.641462 1.871429 19 O -0.607844 1.695513 20 O -0.606734 1.506367 21 O -0.585296 1.405902 22 O -0.528808 1.344211 23 O -0.500674 1.235730 24 O -0.494695 0.988485 25 O -0.470844 1.372464 26 O -0.453090 1.129603 27 O -0.451445 1.558086 28 O -0.439885 1.455861 29 O -0.408474 1.373778 30 O -0.397520 1.222893 31 O -0.388482 1.335013 32 O -0.379524 1.738346 33 O -0.362689 1.578093 34 O -0.351215 2.029241 35 O -0.345821 1.372089 36 O -0.328483 2.079968 37 O -0.322521 1.475170 38 O -0.317249 1.376132 39 O -0.274648 1.485763 40 O -0.196484 1.364420 41 O -0.190526 1.731200 42 V -0.004622 1.485907 43 V 0.015427 1.609503 44 V 0.081002 0.915252 45 V 0.109308 1.687673 46 V 0.112676 1.183775 47 V 0.119661 0.934111 48 V 0.130575 1.027768 49 V 0.133829 1.168398 50 V 0.145678 1.769720 51 V 0.154505 1.476353 52 V 0.169649 1.340618 53 V 0.171644 1.166285 54 V 0.175196 1.480381 55 V 0.180017 1.673814 56 V 0.197233 1.280049 57 V 0.202999 1.210236 58 V 0.212519 2.247447 59 V 0.242897 1.377367 60 V 0.243183 1.426392 61 V 0.247892 1.298406 62 V 0.305768 1.659870 63 V 0.317432 1.461576 64 V 0.328663 1.784573 65 V 0.375847 2.420436 66 V 0.435525 1.974852 67 V 0.470784 1.836097 68 V 0.482679 1.849459 69 V 0.487325 1.723605 70 V 0.505739 1.943804 71 V 0.530412 2.087839 72 V 0.534113 2.109966 73 V 0.546828 2.682820 74 V 0.570173 2.010561 75 V 0.573646 2.105258 76 V 0.582490 1.892986 77 V 0.582916 2.333002 78 V 0.605968 2.037512 79 V 0.626454 1.941504 80 V 0.646685 2.544735 81 V 0.651716 2.585716 82 V 0.680280 2.396424 83 V 0.691766 2.207358 84 V 0.725481 2.420005 85 V 0.738150 2.502918 86 V 0.747063 2.102177 87 V 0.763054 2.595488 88 V 0.804860 2.689976 89 V 0.813002 2.493151 90 V 0.824748 2.636438 91 V 0.835673 2.550306 92 V 0.847829 2.544023 93 V 0.849115 2.717502 94 V 0.859139 2.467464 95 V 0.866605 2.758912 96 V 0.882321 2.477256 97 V 0.888052 2.763375 98 V 0.891083 2.716593 99 V 0.897256 2.421000 100 V 0.904024 2.640274 101 V 0.919491 2.645935 102 V 0.950566 2.581725 103 V 0.962270 2.723158 104 V 0.973375 2.502450 105 V 0.985596 2.702450 106 V 1.011329 2.626440 107 V 1.053428 2.444076 108 V 1.076151 2.863336 109 V 1.120390 2.670422 110 V 1.129685 2.448585 111 V 1.140314 2.491333 112 V 1.148124 2.912375 113 V 1.199602 2.731455 114 V 1.202989 2.410044 115 V 1.251527 2.443007 116 V 1.289948 2.615313 117 V 1.314294 3.087675 118 V 1.329332 2.513741 119 V 1.399902 2.550932 120 V 1.415027 2.593748 121 V 1.441383 2.613860 122 V 1.462964 2.614736 123 V 1.486717 2.665784 124 V 1.533128 2.751247 125 V 1.563926 2.815400 126 V 1.584148 2.784706 127 V 1.628978 2.826444 128 V 1.644051 2.794707 129 V 1.679797 2.874959 130 V 1.732451 2.883971 131 V 1.746846 2.873357 132 V 1.759791 3.108728 133 V 1.792187 3.008142 134 V 1.857992 3.081143 135 V 1.870872 3.167652 136 V 1.893836 3.375171 137 V 1.898626 3.265941 138 V 1.944162 3.272810 139 V 1.961289 3.454041 140 V 1.963142 3.440169 141 V 1.988872 3.731082 142 V 2.013208 3.677416 143 V 2.015466 3.676558 144 V 2.023230 3.500502 145 V 2.059301 3.569047 146 V 2.077822 3.498472 147 V 2.098778 3.469621 148 V 2.113550 3.535496 149 V 2.181179 3.674564 150 V 2.183660 3.631416 151 V 2.237862 3.551337 152 V 2.261898 3.625805 153 V 2.278291 3.581144 154 V 2.279637 3.533988 155 V 2.316288 3.724519 156 V 2.318618 3.591499 157 V 2.372404 3.754123 158 V 2.414594 3.847208 159 V 2.448611 3.809454 160 V 2.459893 3.794881 161 V 2.464054 3.874341 162 V 2.482324 3.840134 163 V 2.510889 4.035237 164 V 2.550372 3.953491 165 V 2.590770 4.382795 166 V 2.633653 4.414838 167 V 2.648750 4.252936 168 V 2.674127 4.230528 169 V 2.691908 4.389538 170 V 2.701527 4.314762 171 V 2.754783 4.306929 172 V 2.767537 4.287489 173 V 2.803451 4.638596 174 V 2.888703 4.501873 175 V 2.896788 4.660142 176 V 2.943394 4.756902 177 V 3.132756 4.935458 178 V 3.137583 4.878412 179 V 4.011826 10.923752 180 V 4.124347 10.774201 181 V 4.127726 10.127339 182 V 4.223104 10.317854 183 V 4.288381 10.231874 184 V 4.360760 10.435635 185 V 4.379899 10.329706 186 V 4.448621 10.394595 187 V 4.509000 10.502713 188 V 4.603249 10.567450 189 V 4.870955 11.529667 Total kinetic energy from orbitals= 4.958693113891D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.475 0.000 176.000 16.891 -0.001 166.124 Calling FoFJK, ICntrl= 100147 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 -0.000000478 0.000001034 -0.000002234 2 6 0.000000871 -0.000001518 -0.000001580 3 6 -0.000003040 0.000002755 0.000001805 4 6 0.000002410 0.000000395 -0.000002021 5 6 0.000000388 -0.000001183 -0.000001835 6 6 -0.000001254 -0.000001395 0.000001244 7 1 0.000000553 0.000000472 -0.000001438 8 1 0.000001153 -0.000000686 -0.000000973 9 1 0.000000027 -0.000000353 0.000000470 10 1 -0.000001434 0.000000059 -0.000000010 11 1 -0.000001160 0.000000221 -0.000000335 12 1 -0.000000493 -0.000000214 0.000001310 13 1 0.000001172 0.000000591 -0.000000948 14 1 0.000000472 -0.000000431 -0.000001455 15 6 0.000001233 0.000005302 0.000007909 16 6 -0.000000673 -0.000003763 -0.000005947 17 6 0.000000096 0.000002583 -0.000001640 18 1 -0.000000188 -0.000000338 0.000002953 19 1 -0.000001132 0.000000345 0.000000754 20 1 0.000000715 0.000001251 0.000000036 21 1 0.000000664 0.000000586 0.000002342 22 8 0.000003185 -0.000003614 0.000001685 23 8 -0.000003087 -0.000002100 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007909 RMS 0.000002011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004649 RMS 0.000001003 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 0.00262 0.00321 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13156 0.14699 0.17379 Eigenvalues --- 0.22025 0.23169 0.24435 0.26721 0.28152 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32655 Eigenvalues --- 0.32770 0.33124 0.34548 0.35129 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42061 0.42958 0.43983 Eigenvectors required to have negative eigenvalues: R10 R16 D81 D83 D90 1 0.54418 0.54415 0.15998 -0.15998 -0.14213 D96 D34 D53 D22 D10 1 0.14213 -0.12527 0.12527 0.11899 -0.11898 RFO step: Lambda0=2.283972855D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015423 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R2 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R5 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R6 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34834 0.00000 0.00000 -0.00001 -0.00001 4.34832 R11 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34843 0.00000 0.00000 -0.00011 -0.00011 4.34832 R17 4.42194 0.00000 0.00000 0.00004 0.00004 4.42199 R18 4.42186 0.00000 0.00000 0.00013 0.00013 4.42199 R19 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R20 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R21 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R22 2.68437 0.00000 0.00000 0.00002 0.00002 2.68440 R23 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R26 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 A1 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A3 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A4 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A5 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A6 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A7 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A8 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A9 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A10 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A11 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A12 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A13 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A14 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A15 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A16 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A17 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A18 1.73625 0.00000 0.00000 0.00002 0.00002 1.73626 A19 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A20 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A21 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A22 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A25 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A26 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A27 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A28 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A29 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A30 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A31 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A32 1.77314 0.00000 0.00000 -0.00002 -0.00002 1.77312 A33 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A34 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A35 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A36 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A37 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A38 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A39 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A40 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A41 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A42 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A44 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A45 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A46 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A47 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78483 A48 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A49 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A50 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A51 1.81544 0.00000 0.00000 -0.00003 -0.00003 1.81541 A52 1.81546 0.00000 0.00000 -0.00006 -0.00006 1.81541 A53 1.84714 0.00000 0.00000 0.00007 0.00007 1.84721 A54 1.84715 0.00000 0.00000 0.00006 0.00006 1.84721 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.16735 0.00000 0.00000 -0.00004 -0.00004 2.16732 D3 -2.09728 0.00000 0.00000 -0.00004 -0.00004 -2.09732 D4 2.09735 0.00000 0.00000 -0.00003 -0.00003 2.09732 D5 -2.01851 0.00000 0.00000 -0.00004 -0.00004 -2.01855 D6 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D7 -2.16729 0.00000 0.00000 -0.00003 -0.00003 -2.16732 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 2.01858 0.00000 0.00000 -0.00003 -0.00003 2.01855 D10 0.55044 0.00000 0.00000 0.00003 0.00003 0.55048 D11 -3.00532 0.00000 0.00000 -0.00002 -0.00002 -3.00534 D12 -1.21345 0.00000 0.00000 0.00002 0.00002 -1.21342 D13 -1.55812 0.00000 0.00000 0.00003 0.00003 -1.55809 D14 1.16930 0.00000 0.00000 -0.00002 -0.00002 1.16928 D15 2.96117 0.00000 0.00000 0.00002 0.00002 2.96120 D16 2.72540 0.00000 0.00000 0.00002 0.00002 2.72543 D17 -0.83036 0.00000 0.00000 -0.00003 -0.00003 -0.83039 D18 0.96151 0.00000 0.00000 0.00002 0.00002 0.96153 D19 1.57372 0.00000 0.00000 -0.00001 -0.00001 1.57371 D20 -0.61979 0.00000 0.00000 0.00000 0.00000 -0.61980 D21 -2.64955 0.00000 0.00000 -0.00001 -0.00001 -2.64956 D22 -0.55050 0.00000 0.00000 0.00003 0.00003 -0.55048 D23 3.00532 0.00000 0.00000 0.00002 0.00002 3.00534 D24 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D25 -2.72546 0.00000 0.00000 0.00003 0.00003 -2.72543 D26 0.83037 0.00000 0.00000 0.00002 0.00002 0.83039 D27 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D28 1.55806 0.00000 0.00000 0.00003 0.00003 1.55809 D29 -1.16930 0.00000 0.00000 0.00002 0.00002 -1.16928 D30 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D31 -1.57370 0.00000 0.00000 -0.00001 -0.00001 -1.57371 D32 0.61981 0.00000 0.00000 -0.00001 -0.00001 0.61980 D33 2.64957 0.00000 0.00000 0.00000 0.00000 2.64956 D34 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D35 -2.81019 0.00000 0.00000 0.00001 0.00001 -2.81018 D36 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D37 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D38 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D39 1.73967 0.00000 0.00000 0.00002 0.00002 1.73970 D40 -1.12707 0.00000 0.00000 0.00001 0.00001 -1.12706 D41 1.11973 0.00000 0.00000 0.00002 0.00002 1.11975 D42 -3.12503 0.00000 0.00000 0.00001 0.00001 -3.12502 D43 0.99650 0.00000 0.00000 0.00001 0.00001 0.99651 D44 -3.03989 0.00000 0.00000 0.00002 0.00002 -3.03987 D45 -1.00146 0.00000 0.00000 0.00001 0.00001 -1.00145 D46 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D47 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D48 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D50 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D51 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D54 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D55 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D56 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D57 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D58 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D59 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D60 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D61 3.12501 0.00000 0.00000 0.00001 0.00001 3.12502 D62 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D63 3.03986 0.00000 0.00000 0.00000 0.00000 3.03987 D64 1.00144 0.00000 0.00000 0.00001 0.00001 1.00145 D65 -3.11067 0.00000 0.00000 0.00001 0.00001 -3.11066 D66 0.92570 0.00000 0.00000 0.00002 0.00002 0.92572 D67 -1.11272 0.00000 0.00000 0.00002 0.00002 -1.11270 D68 0.34148 0.00000 0.00000 0.00001 0.00001 0.34149 D69 -0.34156 0.00000 0.00000 0.00006 0.00006 -0.34149 D70 -2.37649 0.00000 0.00000 0.00045 0.00045 -2.37604 D71 1.78277 0.00000 0.00000 0.00048 0.00048 1.78325 D72 -0.30191 0.00000 0.00000 0.00047 0.00047 -0.30144 D73 2.37649 0.00000 0.00000 -0.00045 -0.00045 2.37604 D74 -1.78276 0.00000 0.00000 -0.00048 -0.00048 -1.78325 D75 0.30191 0.00000 0.00000 -0.00047 -0.00047 0.30144 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.77276 0.00000 0.00000 0.00009 0.00009 1.77285 D78 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D79 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D80 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D81 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59239 D82 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D83 -2.59246 0.00000 0.00000 0.00007 0.00007 -2.59239 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 -0.64757 0.00000 0.00000 -0.00001 -0.00001 -0.64757 D86 1.28041 0.00000 0.00000 0.00000 0.00000 1.28041 D87 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D88 2.16095 0.00000 0.00000 -0.00029 -0.00029 2.16065 D89 0.18745 0.00000 0.00000 -0.00028 -0.00028 0.18717 D90 -2.47146 0.00000 0.00000 -0.00028 -0.00028 -2.47174 D91 0.64760 0.00000 0.00000 -0.00003 -0.00003 0.64757 D92 -1.28031 0.00000 0.00000 -0.00010 -0.00010 -1.28041 D93 2.44535 0.00000 0.00000 -0.00002 -0.00002 2.44533 D94 -2.16094 0.00000 0.00000 0.00028 0.00028 -2.16065 D95 -0.18747 0.00000 0.00000 0.00030 0.00030 -0.18717 D96 2.47152 0.00000 0.00000 0.00022 0.00022 2.47174 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.818019D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,16) 2.301 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3011 -DE/DX = 0.0 ! ! R17 R(8,19) 2.34 -DE/DX = 0.0 ! ! R18 R(13,20) 2.3399 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8256 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1842 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.9631 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.058 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.1648 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8252 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.9631 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.1843 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.1649 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.0579 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.3237 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.6687 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.9482 -DE/DX = 0.0 ! ! A15 A(2,3,16) 94.1904 -DE/DX = 0.0 ! ! A16 A(4,3,9) 119.0009 -DE/DX = 0.0 ! ! A17 A(4,3,16) 97.3179 -DE/DX = 0.0 ! ! A18 A(9,3,16) 99.4796 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5411 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.131 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.7617 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5413 -DE/DX = 0.0 ! ! A23 A(4,5,11) 119.7619 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.131 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6692 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.9483 -DE/DX = 0.0 ! ! A27 A(1,6,17) 94.1891 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.0015 -DE/DX = 0.0 ! ! A29 A(5,6,17) 97.3167 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4791 -DE/DX = 0.0 ! ! A31 A(2,8,19) 101.592 -DE/DX = 0.0 ! ! A32 A(1,13,20) 101.5932 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5849 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.5605 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.5612 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8904 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8904 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A39 A(3,16,17) 107.0509 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.5811 -DE/DX = 0.0 ! ! A41 A(3,16,22) 102.2643 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2472 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9506 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4625 -DE/DX = 0.0 ! ! A45 A(6,17,16) 107.0494 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.5782 -DE/DX = 0.0 ! ! A47 A(6,17,23) 102.2647 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2494 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9505 -DE/DX = 0.0 ! ! A50 A(20,17,23) 116.4627 -DE/DX = 0.0 ! ! A51 A(8,19,16) 104.0169 -DE/DX = 0.0 ! ! A52 A(13,20,17) 104.0183 -DE/DX = 0.0 ! ! A53 A(15,22,16) 105.8334 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8338 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.1802 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -120.1653 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 120.1693 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.6524 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0021 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -124.1766 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0017 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.6562 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 31.5381 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -172.1923 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -69.5253 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -89.2738 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 66.9958 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 169.6627 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 156.154 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -47.5764 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 55.0906 -DE/DX = 0.0 ! ! D19 D(2,1,13,20) 90.1676 -DE/DX = 0.0 ! ! D20 D(6,1,13,20) -35.5115 -DE/DX = 0.0 ! ! D21 D(7,1,13,20) -151.808 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -31.5416 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 172.1921 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 69.524 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -156.1573 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 47.5764 -DE/DX = 0.0 ! ! D27 D(8,2,3,16) -55.0917 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) 89.2702 -DE/DX = 0.0 ! ! D29 D(14,2,3,9) -66.9961 -DE/DX = 0.0 ! ! D30 D(14,2,3,16) -169.6642 -DE/DX = 0.0 ! ! D31 D(1,2,8,19) -90.1664 -DE/DX = 0.0 ! ! D32 D(3,2,8,19) 35.5123 -DE/DX = 0.0 ! ! D33 D(14,2,8,19) 151.8089 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 33.2877 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -161.0123 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -171.1559 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -5.4559 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) -66.0241 -DE/DX = 0.0 ! ! D39 D(16,3,4,10) 99.6759 -DE/DX = 0.0 ! ! D40 D(2,3,16,17) -64.5763 -DE/DX = 0.0 ! ! D41 D(2,3,16,19) 64.1558 -DE/DX = 0.0 ! ! D42 D(2,3,16,22) -179.0508 -DE/DX = 0.0 ! ! D43 D(4,3,16,17) 57.0952 -DE/DX = 0.0 ! ! D44 D(4,3,16,19) -174.1727 -DE/DX = 0.0 ! ! D45 D(4,3,16,22) -57.3793 -DE/DX = 0.0 ! ! D46 D(9,3,16,17) 178.2275 -DE/DX = 0.0 ! ! D47 D(9,3,16,19) -53.0404 -DE/DX = 0.0 ! ! D48 D(9,3,16,22) 63.753 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -0.0009 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) 165.7548 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) -165.755 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 0.0007 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -33.2853 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 171.155 -DE/DX = 0.0 ! ! D55 D(4,5,6,17) 66.0243 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) 161.0131 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 5.4534 -DE/DX = 0.0 ! ! D58 D(11,5,6,17) -99.6774 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 64.5759 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) -64.1571 -DE/DX = 0.0 ! ! D61 D(1,6,17,23) 179.0499 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -57.0958 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) 174.1712 -DE/DX = 0.0 ! ! D64 D(5,6,17,23) 57.3783 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) -178.2282 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) 53.0388 -DE/DX = 0.0 ! ! D67 D(12,6,17,23) -63.7542 -DE/DX = 0.0 ! ! D68 D(2,8,19,16) 19.5655 -DE/DX = 0.0 ! ! D69 D(1,13,20,17) -19.5697 -DE/DX = 0.0 ! ! D70 D(18,15,22,16) -136.1628 -DE/DX = 0.0 ! ! D71 D(21,15,22,16) 102.1452 -DE/DX = 0.0 ! ! D72 D(23,15,22,16) -17.298 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 136.1628 -DE/DX = 0.0 ! ! D74 D(21,15,23,17) -102.1449 -DE/DX = 0.0 ! ! D75 D(22,15,23,17) 17.2984 -DE/DX = 0.0 ! ! D76 D(3,16,17,6) 0.0003 -DE/DX = 0.0 ! ! D77 D(3,16,17,20) 101.5718 -DE/DX = 0.0 ! ! D78 D(3,16,17,23) -109.8903 -DE/DX = 0.0 ! ! D79 D(19,16,17,6) -101.5754 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) -0.004 -DE/DX = 0.0 ! ! D81 D(19,16,17,23) 148.5339 -DE/DX = 0.0 ! ! D82 D(22,16,17,6) 109.8912 -DE/DX = 0.0 ! ! D83 D(22,16,17,20) -148.5373 -DE/DX = 0.0 ! ! D84 D(22,16,17,23) 0.0006 -DE/DX = 0.0 ! ! D85 D(3,16,19,8) -37.1028 -DE/DX = 0.0 ! ! D86 D(17,16,19,8) 73.3622 -DE/DX = 0.0 ! ! D87 D(22,16,19,8) -140.1072 -DE/DX = 0.0 ! ! D88 D(3,16,22,15) 123.8131 -DE/DX = 0.0 ! ! D89 D(17,16,22,15) 10.7399 -DE/DX = 0.0 ! ! D90 D(19,16,22,15) -141.6041 -DE/DX = 0.0 ! ! D91 D(6,17,20,13) 37.1049 -DE/DX = 0.0 ! ! D92 D(16,17,20,13) -73.3562 -DE/DX = 0.0 ! ! D93 D(23,17,20,13) 140.1083 -DE/DX = 0.0 ! ! D94 D(6,17,23,15) -123.8126 -DE/DX = 0.0 ! ! D95 D(16,17,23,15) -10.741 -DE/DX = 0.0 ! ! D96 D(20,17,23,15) 141.6077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082712 -0.778818 -0.707472 2 6 0 -2.082709 0.778846 -0.707453 3 6 0 -1.102871 1.366389 0.286937 4 6 0 -0.813780 0.705709 1.466758 5 6 0 -0.813792 -0.705730 1.466751 6 6 0 -1.102912 -1.366397 0.286932 7 1 0 -3.087782 -1.139867 -0.449259 8 1 0 -1.882727 1.171800 -1.713387 9 1 0 -0.964010 2.445333 0.238351 10 1 0 -0.370537 1.245320 2.299880 11 1 0 -0.370569 -1.245360 2.299872 12 1 0 -0.964059 -2.445340 0.238322 13 1 0 -1.882701 -1.171748 -1.713410 14 1 0 -3.087767 1.139894 -0.449194 15 6 0 2.587607 -0.000006 0.207362 16 6 0 0.755843 0.691702 -0.889825 17 6 0 0.755854 -0.691699 -0.889841 18 1 0 2.856294 -0.000006 1.267404 19 1 0 0.450680 1.346234 -1.694746 20 1 0 0.450655 -1.346250 -1.694732 21 1 0 3.494503 -0.000001 -0.423135 22 8 0 1.797173 1.144037 -0.082922 23 8 0 1.797184 -1.144035 -0.082936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557664 0.000000 3 C 2.559463 1.514629 0.000000 4 C 2.922548 2.518476 1.382769 0.000000 5 C 2.518481 2.922547 2.401917 1.411439 0.000000 6 C 1.514627 2.559467 2.732786 2.401918 1.382767 7 H 1.098725 2.181352 3.280728 3.499765 3.005096 8 H 2.203808 1.098321 2.155768 3.387213 3.844609 9 H 3.541359 2.218831 1.088928 2.134911 3.385370 10 H 4.009095 3.491874 2.145439 1.087077 2.167297 11 H 3.491878 4.009094 3.377781 2.167299 1.087078 12 H 2.218830 3.541362 3.814566 3.385373 2.134915 13 H 1.098321 2.203808 3.324404 3.844594 3.387206 14 H 2.181353 1.098724 2.129085 3.005063 3.499734 15 C 4.822380 4.822380 3.936114 3.695070 3.695081 16 C 3.202043 2.845739 2.301041 2.831501 3.157534 17 C 2.845752 3.202063 3.012539 3.157540 2.831521 18 H 5.375915 5.375911 4.301551 3.742622 3.742635 19 H 3.450888 2.777541 2.518133 3.464713 3.975489 20 H 2.777519 3.450896 3.701198 3.975469 3.464689 21 H 5.638504 5.638505 4.848409 4.757208 4.757219 22 O 4.375036 3.946757 2.931977 3.067689 3.555315 23 O 3.946774 4.375050 3.853486 3.555311 3.067709 6 7 8 9 10 6 C 0.000000 7 H 2.129085 0.000000 8 H 3.324430 2.897237 0.000000 9 H 3.814569 4.223372 2.505037 0.000000 10 H 3.377780 4.542059 4.289340 2.458077 0.000000 11 H 2.145438 3.866794 4.922960 4.268871 2.490680 12 H 1.088927 2.585967 4.211511 4.890673 4.268871 13 H 2.155766 1.746801 2.343548 4.211489 4.922942 14 H 3.280705 2.279761 1.746804 2.585968 3.866764 15 C 3.936151 5.825845 5.004627 4.312149 3.831460 16 C 3.012557 4.280443 2.805495 2.702942 3.427746 17 C 2.301092 3.894676 3.333612 3.751229 3.898092 18 H 4.301588 6.291125 5.719840 4.651167 3.609610 19 H 3.701224 4.500294 2.339992 2.635570 4.079414 20 H 2.518128 3.756905 3.433015 4.484884 4.831927 21 H 4.848449 6.680303 5.652652 5.127920 4.889189 22 O 3.853513 5.404924 4.025028 3.069319 3.222882 23 O 2.932031 4.898684 4.643620 4.539932 4.010716 11 12 13 14 15 11 H 0.000000 12 H 2.458083 0.000000 13 H 4.289335 2.505034 0.000000 14 H 4.542022 4.223354 2.897260 0.000000 15 C 3.831489 4.312186 5.004598 5.825831 0.000000 16 C 3.898100 3.751241 3.333565 3.894659 2.244468 17 C 3.427775 2.702982 2.805474 4.280459 2.244463 18 H 3.609646 4.651211 5.719817 6.291100 1.093564 19 H 4.831954 4.484894 3.432965 3.756938 3.161777 20 H 4.079393 2.635548 2.339947 4.500301 3.161787 21 H 4.889220 5.127961 5.652621 6.680293 1.104530 22 O 4.010739 4.539959 4.643579 4.898654 1.420523 23 O 3.222917 3.069375 4.025018 5.404926 1.420508 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089335 3.089335 0.000000 19 H 1.081404 2.212278 4.046440 0.000000 20 H 2.212298 1.081403 4.046446 2.692484 0.000000 21 H 2.862955 2.862946 1.806996 3.562892 3.562914 22 O 1.392863 2.259511 2.062511 2.109953 3.257694 23 O 2.259511 1.392865 2.062507 3.257675 2.109957 21 22 23 21 H 0.000000 22 O 2.074969 0.000000 23 O 2.074956 2.288072 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.082712 0.778818 -0.707472 2 6 0 2.082709 -0.778846 -0.707453 3 6 0 1.102871 -1.366389 0.286937 4 6 0 0.813780 -0.705709 1.466758 5 6 0 0.813792 0.705730 1.466751 6 6 0 1.102912 1.366397 0.286932 7 1 0 3.087782 1.139867 -0.449259 8 1 0 1.882727 -1.171800 -1.713387 9 1 0 0.964010 -2.445333 0.238351 10 1 0 0.370537 -1.245320 2.299880 11 1 0 0.370569 1.245360 2.299872 12 1 0 0.964059 2.445340 0.238322 13 1 0 1.882701 1.171748 -1.713410 14 1 0 3.087767 -1.139894 -0.449194 15 6 0 -2.587607 0.000006 0.207362 16 6 0 -0.755843 -0.691702 -0.889825 17 6 0 -0.755854 0.691699 -0.889841 18 1 0 -2.856294 0.000006 1.267404 19 1 0 -0.450680 -1.346234 -1.694746 20 1 0 -0.450655 1.346250 -1.694732 21 1 0 -3.494503 0.000001 -0.423135 22 8 0 -1.797173 -1.144037 -0.082922 23 8 0 -1.797184 1.144035 -0.082936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534424 0.9990324 0.9274095 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\24-Nov-201 6\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-2.082712, -0.778818,-0.707472\C,-2.082709,0.778846,-0.707453\C,-1.102871,1.36638 9,0.286937\C,-0.81378,0.705709,1.466758\C,-0.813792,-0.70573,1.466751\ C,-1.102912,-1.366397,0.286932\H,-3.087782,-1.139867,-0.449259\H,-1.88 2727,1.1718,-1.713387\H,-0.96401,2.445333,0.238351\H,-0.370537,1.24532 ,2.29988\H,-0.370569,-1.24536,2.299872\H,-0.964059,-2.44534,0.238322\H ,-1.882701,-1.171748,-1.71341\H,-3.087767,1.139894,-0.449194\C,2.58760 7,-0.000006,0.207362\C,0.755843,0.691702,-0.889825\C,0.755854,-0.69169 9,-0.889841\H,2.856294,-0.000006,1.267404\H,0.45068,1.346234,-1.694746 \H,0.450655,-1.34625,-1.694732\H,3.494503,-0.000001,-0.423135\O,1.7971 73,1.144037,-0.082922\O,1.797184,-1.144035,-0.082936\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-500.4905865\RMSD=4.004e-09\RMSF=2.011e-06\Dipol e=-0.0502097,-0.0000235,-0.4266116\Polar=0.,0.,0.,0.,0.,0.\Quadrupole= 0.3305054,-1.7112882,1.3807828,-0.0000349,2.0989088,0.0000023\PG=C01 [ X(C9H12O2)]\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 38 minutes 58.7 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:28:42 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.082712,-0.778818,-0.707472 C,0,-2.082709,0.778846,-0.707453 C,0,-1.102871,1.366389,0.286937 C,0,-0.81378,0.705709,1.466758 C,0,-0.813792,-0.70573,1.466751 C,0,-1.102912,-1.366397,0.286932 H,0,-3.087782,-1.139867,-0.449259 H,0,-1.882727,1.1718,-1.713387 H,0,-0.96401,2.445333,0.238351 H,0,-0.370537,1.24532,2.29988 H,0,-0.370569,-1.24536,2.299872 H,0,-0.964059,-2.44534,0.238322 H,0,-1.882701,-1.171748,-1.71341 H,0,-3.087767,1.139894,-0.449194 C,0,2.587607,-0.000006,0.207362 C,0,0.755843,0.691702,-0.889825 C,0,0.755854,-0.691699,-0.889841 H,0,2.856294,-0.000006,1.267404 H,0,0.45068,1.346234,-1.694746 H,0,0.450655,-1.34625,-1.694732 H,0,3.494503,-0.000001,-0.423135 O,0,1.797173,1.144037,-0.082922 O,0,1.797184,-1.144035,-0.082936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5146 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.301 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(8,19) 2.34 calculate D2E/DX2 analytically ! ! R18 R(13,20) 2.3399 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8256 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.1842 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.9631 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.058 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 110.1648 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.3234 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8252 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.9631 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.1843 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.1649 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.0579 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.3237 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.6687 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.9482 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.1904 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 119.0009 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.3179 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 99.4796 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.5411 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.131 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.7617 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.5413 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.7619 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.131 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6692 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.9483 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 94.1891 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.0015 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.3167 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4791 calculate D2E/DX2 analytically ! ! A31 A(2,8,19) 101.592 calculate D2E/DX2 analytically ! ! A32 A(1,13,20) 101.5932 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5849 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.5605 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.5612 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8904 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8904 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2914 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.0509 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.5811 calculate D2E/DX2 analytically ! ! A41 A(3,16,22) 102.2643 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.2472 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9506 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.4625 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 107.0494 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 88.5782 calculate D2E/DX2 analytically ! ! A47 A(6,17,23) 102.2647 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2494 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9505 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 116.4627 calculate D2E/DX2 analytically ! ! A51 A(8,19,16) 104.0169 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 104.0183 calculate D2E/DX2 analytically ! ! A53 A(15,22,16) 105.8334 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.8338 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0019 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.1802 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -120.1653 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 120.1693 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.6524 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0021 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -124.1766 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0017 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.6562 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 31.5381 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -172.1923 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -69.5253 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -89.2738 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 66.9958 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,17) 169.6627 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 156.154 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -47.5764 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,17) 55.0906 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,20) 90.1676 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,20) -35.5115 calculate D2E/DX2 analytically ! ! D21 D(7,1,13,20) -151.808 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -31.5416 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 172.1921 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,16) 69.524 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -156.1573 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 47.5764 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,16) -55.0917 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 89.2702 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -66.9961 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,16) -169.6642 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,19) -90.1664 calculate D2E/DX2 analytically ! ! D32 D(3,2,8,19) 35.5123 calculate D2E/DX2 analytically ! ! D33 D(14,2,8,19) 151.8089 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 33.2877 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -161.0123 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -171.1559 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -5.4559 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,5) -66.0241 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,10) 99.6759 calculate D2E/DX2 analytically ! ! D40 D(2,3,16,17) -64.5763 calculate D2E/DX2 analytically ! ! D41 D(2,3,16,19) 64.1558 calculate D2E/DX2 analytically ! ! D42 D(2,3,16,22) -179.0508 calculate D2E/DX2 analytically ! ! D43 D(4,3,16,17) 57.0952 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,19) -174.1727 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,22) -57.3793 calculate D2E/DX2 analytically ! ! D46 D(9,3,16,17) 178.2275 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,19) -53.0404 calculate D2E/DX2 analytically ! ! D48 D(9,3,16,22) 63.753 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -0.0009 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) 165.7548 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) -165.755 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 0.0007 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -33.2853 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 171.155 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,17) 66.0243 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) 161.0131 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 5.4534 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,17) -99.6774 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 64.5759 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) -64.1571 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,23) 179.0499 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -57.0958 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) 174.1712 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,23) 57.3783 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -178.2282 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) 53.0388 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,23) -63.7542 calculate D2E/DX2 analytically ! ! D68 D(2,8,19,16) 19.5655 calculate D2E/DX2 analytically ! ! D69 D(1,13,20,17) -19.5697 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,16) -136.1628 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,16) 102.1452 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,16) -17.298 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 136.1628 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,17) -102.1449 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,17) 17.2984 calculate D2E/DX2 analytically ! ! D76 D(3,16,17,6) 0.0003 calculate D2E/DX2 analytically ! ! D77 D(3,16,17,20) 101.5718 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,23) -109.8903 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,6) -101.5754 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) -0.004 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,23) 148.5339 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,6) 109.8912 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,20) -148.5373 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,23) 0.0006 calculate D2E/DX2 analytically ! ! D85 D(3,16,19,8) -37.1028 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,8) 73.3622 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,8) -140.1072 calculate D2E/DX2 analytically ! ! D88 D(3,16,22,15) 123.8131 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,15) 10.7399 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,15) -141.6041 calculate D2E/DX2 analytically ! ! D91 D(6,17,20,13) 37.1049 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,13) -73.3562 calculate D2E/DX2 analytically ! ! D93 D(23,17,20,13) 140.1083 calculate D2E/DX2 analytically ! ! D94 D(6,17,23,15) -123.8126 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,15) -10.741 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) 141.6077 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082712 -0.778818 -0.707472 2 6 0 -2.082709 0.778846 -0.707453 3 6 0 -1.102871 1.366389 0.286937 4 6 0 -0.813780 0.705709 1.466758 5 6 0 -0.813792 -0.705730 1.466751 6 6 0 -1.102912 -1.366397 0.286932 7 1 0 -3.087782 -1.139867 -0.449259 8 1 0 -1.882727 1.171800 -1.713387 9 1 0 -0.964010 2.445333 0.238351 10 1 0 -0.370537 1.245320 2.299880 11 1 0 -0.370569 -1.245360 2.299872 12 1 0 -0.964059 -2.445340 0.238322 13 1 0 -1.882701 -1.171748 -1.713410 14 1 0 -3.087767 1.139894 -0.449194 15 6 0 2.587607 -0.000006 0.207362 16 6 0 0.755843 0.691702 -0.889825 17 6 0 0.755854 -0.691699 -0.889841 18 1 0 2.856294 -0.000006 1.267404 19 1 0 0.450680 1.346234 -1.694746 20 1 0 0.450655 -1.346250 -1.694732 21 1 0 3.494503 -0.000001 -0.423135 22 8 0 1.797173 1.144037 -0.082922 23 8 0 1.797184 -1.144035 -0.082936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557664 0.000000 3 C 2.559463 1.514629 0.000000 4 C 2.922548 2.518476 1.382769 0.000000 5 C 2.518481 2.922547 2.401917 1.411439 0.000000 6 C 1.514627 2.559467 2.732786 2.401918 1.382767 7 H 1.098725 2.181352 3.280728 3.499765 3.005096 8 H 2.203808 1.098321 2.155768 3.387213 3.844609 9 H 3.541359 2.218831 1.088928 2.134911 3.385370 10 H 4.009095 3.491874 2.145439 1.087077 2.167297 11 H 3.491878 4.009094 3.377781 2.167299 1.087078 12 H 2.218830 3.541362 3.814566 3.385373 2.134915 13 H 1.098321 2.203808 3.324404 3.844594 3.387206 14 H 2.181353 1.098724 2.129085 3.005063 3.499734 15 C 4.822380 4.822380 3.936114 3.695070 3.695081 16 C 3.202043 2.845739 2.301041 2.831501 3.157534 17 C 2.845752 3.202063 3.012539 3.157540 2.831521 18 H 5.375915 5.375911 4.301551 3.742622 3.742635 19 H 3.450888 2.777541 2.518133 3.464713 3.975489 20 H 2.777519 3.450896 3.701198 3.975469 3.464689 21 H 5.638504 5.638505 4.848409 4.757208 4.757219 22 O 4.375036 3.946757 2.931977 3.067689 3.555315 23 O 3.946774 4.375050 3.853486 3.555311 3.067709 6 7 8 9 10 6 C 0.000000 7 H 2.129085 0.000000 8 H 3.324430 2.897237 0.000000 9 H 3.814569 4.223372 2.505037 0.000000 10 H 3.377780 4.542059 4.289340 2.458077 0.000000 11 H 2.145438 3.866794 4.922960 4.268871 2.490680 12 H 1.088927 2.585967 4.211511 4.890673 4.268871 13 H 2.155766 1.746801 2.343548 4.211489 4.922942 14 H 3.280705 2.279761 1.746804 2.585968 3.866764 15 C 3.936151 5.825845 5.004627 4.312149 3.831460 16 C 3.012557 4.280443 2.805495 2.702942 3.427746 17 C 2.301092 3.894676 3.333612 3.751229 3.898092 18 H 4.301588 6.291125 5.719840 4.651167 3.609610 19 H 3.701224 4.500294 2.339992 2.635570 4.079414 20 H 2.518128 3.756905 3.433015 4.484884 4.831927 21 H 4.848449 6.680303 5.652652 5.127920 4.889189 22 O 3.853513 5.404924 4.025028 3.069319 3.222882 23 O 2.932031 4.898684 4.643620 4.539932 4.010716 11 12 13 14 15 11 H 0.000000 12 H 2.458083 0.000000 13 H 4.289335 2.505034 0.000000 14 H 4.542022 4.223354 2.897260 0.000000 15 C 3.831489 4.312186 5.004598 5.825831 0.000000 16 C 3.898100 3.751241 3.333565 3.894659 2.244468 17 C 3.427775 2.702982 2.805474 4.280459 2.244463 18 H 3.609646 4.651211 5.719817 6.291100 1.093564 19 H 4.831954 4.484894 3.432965 3.756938 3.161777 20 H 4.079393 2.635548 2.339947 4.500301 3.161787 21 H 4.889220 5.127961 5.652621 6.680293 1.104530 22 O 4.010739 4.539959 4.643579 4.898654 1.420523 23 O 3.222917 3.069375 4.025018 5.404926 1.420508 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 3.089335 3.089335 0.000000 19 H 1.081404 2.212278 4.046440 0.000000 20 H 2.212298 1.081403 4.046446 2.692484 0.000000 21 H 2.862955 2.862946 1.806996 3.562892 3.562914 22 O 1.392863 2.259511 2.062511 2.109953 3.257694 23 O 2.259511 1.392865 2.062507 3.257675 2.109957 21 22 23 21 H 0.000000 22 O 2.074969 0.000000 23 O 2.074956 2.288072 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.082712 0.778818 -0.707472 2 6 0 2.082709 -0.778846 -0.707453 3 6 0 1.102871 -1.366389 0.286937 4 6 0 0.813780 -0.705709 1.466758 5 6 0 0.813792 0.705730 1.466751 6 6 0 1.102912 1.366397 0.286932 7 1 0 3.087782 1.139867 -0.449259 8 1 0 1.882727 -1.171800 -1.713387 9 1 0 0.964010 -2.445333 0.238351 10 1 0 0.370537 -1.245320 2.299880 11 1 0 0.370569 1.245360 2.299872 12 1 0 0.964059 2.445340 0.238322 13 1 0 1.882701 1.171748 -1.713410 14 1 0 3.087767 -1.139894 -0.449194 15 6 0 -2.587607 0.000006 0.207362 16 6 0 -0.755843 -0.691702 -0.889825 17 6 0 -0.755854 0.691699 -0.889841 18 1 0 -2.856294 0.000006 1.267404 19 1 0 -0.450680 -1.346234 -1.694746 20 1 0 -0.450655 1.346250 -1.694732 21 1 0 -3.494503 0.000001 -0.423135 22 8 0 -1.797173 -1.144037 -0.082922 23 8 0 -1.797184 1.144035 -0.082936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534424 0.9990324 0.9274095 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.935755405765 1.471752697167 -1.336928234503 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 3.935755405765 1.471752697167 -1.336928234503 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 3.935755405765 1.471752697167 -1.336928234503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.935755405765 1.471752697167 -1.336928234503 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.935749696768 -1.471805669888 -1.336892329707 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 C2 Shell 6 SP 3 bf 17 - 20 3.935749696768 -1.471805669888 -1.336892329707 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 C2 Shell 7 SP 1 bf 21 - 24 3.935749696768 -1.471805669888 -1.336892329707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.935749696768 -1.471805669888 -1.336892329707 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.084124207155 -2.582101006135 0.542232439574 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 10 SP 3 bf 32 - 35 2.084124207155 -2.582101006135 0.542232439574 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 11 SP 1 bf 36 - 39 2.084124207155 -2.582101006135 0.542232439574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.084124207155 -2.582101006135 0.542232439574 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537821406562 -1.333596737270 2.771771015401 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 C4 Shell 14 SP 3 bf 47 - 50 1.537821406562 -1.333596737270 2.771771015401 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 C4 Shell 15 SP 1 bf 51 - 54 1.537821406562 -1.333596737270 2.771771015401 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537821406562 -1.333596737270 2.771771015401 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.537844119355 1.333636426004 2.771757787318 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 18 SP 3 bf 62 - 65 1.537844119355 1.333636426004 2.771757787318 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 19 SP 1 bf 66 - 69 1.537844119355 1.333636426004 2.771757787318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.537844119355 1.333636426004 2.771757787318 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.084201755784 2.582116113648 0.542222990943 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 22 SP 3 bf 77 - 80 2.084201755784 2.582116113648 0.542222990943 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 23 SP 1 bf 81 - 84 2.084201755784 2.582116113648 0.542222990943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.084201755784 2.582116113648 0.542222990943 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.835062459374 2.154036402027 -0.848976380552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.835062459374 2.154036402027 -0.848976380552 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.557838475217 -2.214381107598 -3.237832097465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.557838475217 -2.214381107598 -3.237832097465 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.821714919035 -4.621009675305 0.450418205681 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.821714919035 -4.621009675305 0.450418205681 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.700213512449 -2.353313734232 4.346143430683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.700213512449 -2.353313734232 4.346143430683 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.700274047354 2.353389350423 4.346128312874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.700274047354 2.353389350423 4.346128312874 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.821807640635 4.621022900192 0.450363403623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.821807640635 4.621022900192 0.450363403623 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.557789402245 2.214282791675 -3.237875561166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.557789402245 2.214282791675 -3.237875561166 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835034055205 -2.154087536406 -0.848853548354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.835034055205 -2.154087536406 -0.848853548354 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889868477356 0.000011427549 0.391857482549 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 42 SP 3 bf 108 - 111 -4.889868477356 0.000011427549 0.391857482549 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 43 SP 1 bf 112 - 115 -4.889868477356 0.000011427549 0.391857482549 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889868477356 0.000011427549 0.391857482549 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.428336194959 -1.307127303202 -1.681525464013 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 46 SP 3 bf 123 - 126 -1.428336194959 -1.307127303202 -1.681525464013 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 47 SP 1 bf 127 - 130 -1.428336194959 -1.307127303202 -1.681525464013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.428336194959 -1.307127303202 -1.681525464013 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.428356946583 1.307121718758 -1.681555699631 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 C17 Shell 50 SP 3 bf 138 - 141 -1.428356946583 1.307121718758 -1.681555699631 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 C17 Shell 51 SP 1 bf 142 - 145 -1.428356946583 1.307121718758 -1.681555699631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.428356946583 1.307121718758 -1.681555699631 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -5.397613322823 0.000011434417 2.395046551906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -5.397613322823 0.000011434417 2.395046551906 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.851661715801 -2.544013536213 -3.202605712622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.851661715801 -2.544013536213 -3.202605712622 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.851614403820 2.544043840963 -3.202579256456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.851614403820 2.544043840963 -3.202579256456 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.603653548365 0.000002002101 -0.799609175057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.603653548365 0.000002002101 -0.799609175057 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.396164720480 -2.161916546902 -0.156699778209 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 O22 Shell 62 SP 3 bf 161 - 164 -3.396164720480 -2.161916546902 -0.156699778209 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 O22 Shell 63 SP 1 bf 165 - 168 -3.396164720480 -2.161916546902 -0.156699778209 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.396164720480 -2.161916546902 -0.156699778209 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.396185448977 2.161912905422 -0.156726234375 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 O23 Shell 66 SP 3 bf 176 - 179 -3.396185448977 2.161912905422 -0.156726234375 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 O23 Shell 67 SP 1 bf 180 - 183 -3.396185448977 2.161912905422 -0.156726234375 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.396185448977 2.161912905422 -0.156726234375 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1440613727 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586538 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.83D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.52D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74706 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81300 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86661 0.88232 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97337 0.98560 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07615 1.12039 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25153 1.28995 Alpha virt. eigenvalues -- 1.31429 1.32933 1.39990 1.41503 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56393 1.58415 Alpha virt. eigenvalues -- 1.62898 1.64405 1.67980 1.73245 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79219 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01321 2.01547 2.02323 2.05930 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18118 2.18366 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27829 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55037 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70153 2.75478 Alpha virt. eigenvalues -- 2.76754 2.80345 2.88870 2.89679 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01183 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 2 2S 0.00013 0.00004 -0.00005 -0.00009 0.00007 3 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 4 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 5 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 6 3S -0.00092 -0.00026 0.00003 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0.00000 0.00018 0.00000 0.00000 0.00000 182 3PY -0.00069 0.00000 -0.00639 0.00000 -0.00581 183 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.23554 167 3PY 0.00000 0.27450 168 3PZ 0.00000 0.00000 0.33563 169 4XX 0.00000 0.00000 0.00000 0.00074 170 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00003 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00069 0.00000 0.00000 0.00000 177 2PX 0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00639 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 180 3S 0.00000 -0.00581 0.00000 0.00000 -0.00029 181 3PX 0.00196 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02512 0.00000 -0.00010 0.00006 183 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00115 172 4XY 0.00000 0.00154 173 4XZ 0.00000 0.00000 0.00055 174 4YZ 0.00000 0.00000 0.00000 0.00156 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07561 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04155 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00001 0.00000 0.00000 0.00000 -0.04121 181 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50274 177 2PX 0.00000 0.61890 178 2PY 0.00000 0.00000 0.66750 179 2PZ 0.00000 0.00000 0.00000 0.74389 180 3S 0.45391 0.00000 0.00000 0.00000 0.76070 181 3PX 0.00000 0.18661 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21362 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23554 182 3PY 0.00000 0.27450 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.68146 3 2PX 0.70887 4 2PY 0.68425 5 2PZ 0.71024 6 3S 0.58577 7 3PX 0.31162 8 3PY 0.27242 9 3PZ 0.30475 10 4XX 0.00442 11 4YY -0.00230 12 4ZZ 0.00462 13 4XY 0.00713 14 4XZ 0.00535 15 4YZ 0.00752 16 2 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70887 19 2PY 0.68425 20 2PZ 0.71024 21 3S 0.58576 22 3PX 0.31162 23 3PY 0.27242 24 3PZ 0.30475 25 4XX 0.00442 26 4YY -0.00230 27 4ZZ 0.00462 28 4XY 0.00713 29 4XZ 0.00536 30 4YZ 0.00752 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33972 38 3PY 0.24543 39 3PZ 0.24616 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60695 49 2PY 0.74878 50 2PZ 0.72130 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 C 1S 1.99196 62 2S 0.70788 63 2PX 0.60695 64 2PY 0.74878 65 2PZ 0.72130 66 3S 0.49775 67 3PX 0.40282 68 3PY 0.20002 69 3PZ 0.21532 70 4XX -0.01975 71 4YY 0.00166 72 4ZZ 0.00313 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60225 79 2PY 0.72574 80 2PZ 0.69719 81 3S 0.58678 82 3PX 0.33973 83 3PY 0.24542 84 3PZ 0.24616 85 4XX -0.01607 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.52925 92 2S 0.32172 93 8 H 1S 0.53342 94 2S 0.33924 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53326 98 2S 0.34344 99 11 H 1S 0.53326 100 2S 0.34344 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.52925 106 2S 0.32172 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67628 110 2PY 0.53365 111 2PZ 0.77485 112 3S 0.44897 113 3PX 0.18876 114 3PY 0.10123 115 3PZ 0.28848 116 4XX 0.00761 117 4YY 0.00403 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64391 127 3S 0.48907 128 3PX 0.27376 129 3PY 0.17607 130 3PZ 0.24777 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60645 140 2PY 0.75457 141 2PZ 0.64390 142 3S 0.48907 143 3PX 0.27376 144 3PY 0.17607 145 3PZ 0.24778 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54104 153 2S 0.30637 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33335 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90459 163 2PY 0.96625 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48630 167 3PY 0.56110 168 3PZ 0.60067 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00583 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90460 178 2PY 0.96625 179 2PZ 1.04403 180 3S 1.01131 181 3PX 0.48631 182 3PY 0.56109 183 3PZ 0.60067 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075080 0.329145 -0.035090 -0.030118 -0.024796 0.371242 2 C 0.329145 5.075083 0.371239 -0.024796 -0.030117 -0.035091 3 C -0.035090 0.371239 4.996744 0.567567 -0.040452 -0.023077 4 C -0.030118 -0.024796 0.567567 4.863735 0.513830 -0.040452 5 C -0.024796 -0.030117 -0.040452 0.513830 4.863720 0.567574 6 C 0.371242 -0.035091 -0.023077 -0.040452 0.567574 4.996736 7 H 0.368644 -0.035154 0.002205 0.001827 -0.005806 -0.034291 8 H -0.028744 0.356910 -0.037708 0.003490 0.000899 0.001629 9 H 0.005215 -0.053192 0.361728 -0.038390 0.007059 0.000197 10 H -0.000116 0.005622 -0.049075 0.366954 -0.050068 0.005863 11 H 0.005622 -0.000116 0.005863 -0.050069 0.366954 -0.049076 12 H -0.053192 0.005215 0.000197 0.007059 -0.038390 0.361728 13 H 0.356910 -0.028743 0.001629 0.000899 0.003489 -0.037708 14 H -0.035153 0.368644 -0.034290 -0.005807 0.001827 0.002205 15 C 0.000003 0.000003 0.001062 0.002093 0.002093 0.001062 16 C -0.008676 -0.016332 0.108669 -0.014278 -0.027134 -0.005095 17 C -0.016328 -0.008676 -0.005095 -0.027137 -0.014274 0.108663 18 H -0.000003 -0.000003 0.000223 -0.000026 -0.000026 0.000222 19 H 0.000177 -0.002066 -0.025387 -0.000241 0.001155 0.001566 20 H -0.002066 0.000177 0.001566 0.001155 -0.000242 -0.025385 21 H 0.000003 0.000003 -0.000104 0.000173 0.000173 -0.000104 22 O 0.000172 0.000367 -0.020441 0.001625 0.002494 -0.000063 23 O 0.000367 0.000172 -0.000063 0.002494 0.001624 -0.020438 7 8 9 10 11 12 1 C 0.368644 -0.028744 0.005215 -0.000116 0.005622 -0.053192 2 C -0.035154 0.356910 -0.053192 0.005622 -0.000116 0.005215 3 C 0.002205 -0.037708 0.361728 -0.049075 0.005863 0.000197 4 C 0.001827 0.003490 -0.038390 0.366954 -0.050069 0.007059 5 C -0.005806 0.000899 0.007059 -0.050068 0.366954 -0.038390 6 C -0.034291 0.001629 0.000197 0.005863 -0.049076 0.361728 7 H 0.601471 0.004711 -0.000109 -0.000002 -0.000064 -0.000542 8 H 0.004711 0.625243 -0.001212 -0.000185 0.000016 -0.000165 9 H -0.000109 -0.001212 0.610154 -0.007911 -0.000146 -0.000003 10 H -0.000002 -0.000185 -0.007911 0.612028 -0.007056 -0.000146 11 H -0.000064 0.000016 -0.000146 -0.007056 0.612029 -0.007911 12 H -0.000542 -0.000165 -0.000003 -0.000146 -0.007911 0.610154 13 H -0.043450 -0.011486 -0.000165 0.000016 -0.000185 -0.001211 14 H -0.010679 -0.043449 -0.000542 -0.000064 -0.000002 -0.000109 15 C 0.000000 -0.000011 -0.000074 0.000109 0.000109 -0.000074 16 C 0.000388 -0.005288 -0.008925 0.000046 0.000247 0.000944 17 C 0.002106 0.000463 0.000944 0.000247 0.000046 -0.008925 18 H 0.000000 -0.000001 0.000003 0.000087 0.000087 0.000003 19 H 0.000014 0.007913 0.000007 -0.000105 0.000012 -0.000045 20 H -0.000275 -0.000511 -0.000045 0.000012 -0.000105 0.000007 21 H 0.000000 0.000001 0.000000 0.000002 0.000002 0.000000 22 O -0.000001 0.000142 0.000694 0.000455 -0.000013 -0.000014 23 O -0.000024 -0.000004 -0.000014 -0.000013 0.000455 0.000694 13 14 15 16 17 18 1 C 0.356910 -0.035153 0.000003 -0.008676 -0.016328 -0.000003 2 C -0.028743 0.368644 0.000003 -0.016332 -0.008676 -0.000003 3 C 0.001629 -0.034290 0.001062 0.108669 -0.005095 0.000223 4 C 0.000899 -0.005807 0.002093 -0.014278 -0.027137 -0.000026 5 C 0.003489 0.001827 0.002093 -0.027134 -0.014274 -0.000026 6 C -0.037708 0.002205 0.001062 -0.005095 0.108663 0.000222 7 H -0.043450 -0.010679 0.000000 0.000388 0.002106 0.000000 8 H -0.011486 -0.043449 -0.000011 -0.005288 0.000463 -0.000001 9 H -0.000165 -0.000542 -0.000074 -0.008925 0.000944 0.000003 10 H 0.000016 -0.000064 0.000109 0.000046 0.000247 0.000087 11 H -0.000185 -0.000002 0.000109 0.000247 0.000046 0.000087 12 H -0.001211 -0.000109 -0.000074 0.000944 -0.008925 0.000003 13 H 0.625246 0.004711 -0.000011 0.000463 -0.005288 -0.000001 14 H 0.004711 0.601469 0.000000 0.002106 0.000388 0.000000 15 C -0.000011 0.000000 4.653424 -0.062521 -0.062520 0.370051 16 C 0.000463 0.002106 -0.062521 4.925855 0.511386 0.005088 17 C -0.005288 0.000388 -0.062520 0.511386 4.925853 0.005088 18 H -0.000001 0.000000 0.370051 0.005088 0.005088 0.603027 19 H -0.000511 -0.000275 0.005511 0.363408 -0.045553 -0.000316 20 H 0.007913 0.000014 0.005511 -0.045553 0.363409 -0.000316 21 H 0.000001 0.000000 0.344916 0.005054 0.005053 -0.067632 22 O -0.000004 -0.000024 0.265672 0.232645 -0.040901 -0.034071 23 O 0.000142 -0.000001 0.265676 -0.040902 0.232646 -0.034072 19 20 21 22 23 1 C 0.000177 -0.002066 0.000003 0.000172 0.000367 2 C -0.002066 0.000177 0.000003 0.000367 0.000172 3 C -0.025387 0.001566 -0.000104 -0.020441 -0.000063 4 C -0.000241 0.001155 0.000173 0.001625 0.002494 5 C 0.001155 -0.000242 0.000173 0.002494 0.001624 6 C 0.001566 -0.025385 -0.000104 -0.000063 -0.020438 7 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 8 H 0.007913 -0.000511 0.000001 0.000142 -0.000004 9 H 0.000007 -0.000045 0.000000 0.000694 -0.000014 10 H -0.000105 0.000012 0.000002 0.000455 -0.000013 11 H 0.000012 -0.000105 0.000002 -0.000013 0.000455 12 H -0.000045 0.000007 0.000000 -0.000014 0.000694 13 H -0.000511 0.007913 0.000001 -0.000004 0.000142 14 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005511 0.344916 0.265672 0.265676 16 C 0.363408 -0.045553 0.005054 0.232645 -0.040902 17 C -0.045553 0.363409 0.005053 -0.040901 0.232646 18 H -0.000316 -0.000316 -0.067632 -0.034071 -0.034072 19 H 0.566963 -0.000241 0.000722 -0.034868 0.002095 20 H -0.000241 0.566956 0.000722 0.002095 -0.034867 21 H 0.000722 0.000722 0.685980 -0.050482 -0.050484 22 O -0.034868 0.002095 -0.050482 8.198880 -0.046025 23 O 0.002095 -0.034867 -0.050484 -0.046025 8.198868 Mulliken charges: 1 1 C -0.278298 2 C -0.278295 3 C -0.147909 4 C -0.101587 5 C -0.101585 6 C -0.147908 7 H 0.149028 8 H 0.127346 9 H 0.124726 10 H 0.123302 11 H 0.123302 12 H 0.124726 13 H 0.127346 14 H 0.149029 15 C 0.207911 16 C 0.078402 17 C 0.078404 18 H 0.152586 19 H 0.160064 20 H 0.160066 21 H 0.126002 22 O -0.478333 23 O -0.478327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001924 2 C -0.001920 3 C -0.023183 4 C 0.021716 5 C 0.021717 6 C -0.023182 15 C 0.486500 16 C 0.238466 17 C 0.238470 22 O -0.478333 23 O -0.478327 APT charges: 1 1 C 0.094284 2 C 0.094284 3 C 0.096366 4 C -0.068059 5 C -0.068037 6 C 0.096352 7 H -0.051912 8 H -0.045911 9 H -0.023344 10 H 0.007991 11 H 0.007990 12 H -0.023344 13 H -0.045911 14 H -0.051912 15 C 0.812954 16 C 0.311519 17 C 0.311527 18 H -0.052717 19 H 0.010272 20 H 0.010275 21 H -0.128403 22 O -0.647126 23 O -0.647139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003539 2 C -0.003538 3 C 0.073022 4 C -0.060068 5 C -0.060047 6 C 0.073008 15 C 0.631835 16 C 0.321791 17 C 0.321801 22 O -0.647126 23 O -0.647139 Electronic spatial extent (au): = 1485.1870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= 0.0001 Z= -1.0843 Tot= 1.0918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5565 YY= -66.3028 ZZ= -62.1439 XY= 0.0000 XZ= -2.8231 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4445 YY= -2.3017 ZZ= 1.8572 XY= 0.0000 XZ= -2.8231 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7742 YYY= 0.0003 ZZZ= -0.8999 XYY= 4.0793 XXY= 0.0001 XXZ= 0.4485 XZZ= -11.0200 YZZ= 0.0001 YYZ= -2.8065 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9237 YYYY= -453.5171 ZZZZ= -374.8148 XXXY= -0.0005 XXXZ= -18.8655 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= -10.3956 ZZZY= 0.0003 XXYY= -281.2272 XXZZ= -255.2303 YYZZ= -134.5001 XXYZ= -0.0001 YYXZ= -1.1853 ZZXY= 0.0001 N-N= 6.491440613727D+02 E-N=-2.463395938500D+03 KE= 4.958693117329D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168148 29.026214 2 O -19.168143 29.026405 3 O -10.286017 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185786 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891302 9 O -10.184984 15.885113 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102114 2.290454 13 O -1.006404 2.783778 14 O -0.830584 1.393775 15 O -0.761093 1.732927 16 O -0.735993 1.473515 17 O -0.729961 1.511910 18 O -0.641462 1.871429 19 O -0.607844 1.695507 20 O -0.606734 1.506373 21 O -0.585296 1.405902 22 O -0.528808 1.344211 23 O -0.500674 1.235730 24 O -0.494695 0.988485 25 O -0.470844 1.372464 26 O -0.453090 1.129602 27 O -0.451445 1.558086 28 O -0.439885 1.455862 29 O -0.408474 1.373778 30 O -0.397521 1.222893 31 O -0.388482 1.335011 32 O -0.379524 1.738347 33 O -0.362689 1.578092 34 O -0.351215 2.029242 35 O -0.345821 1.372089 36 O -0.328483 2.079968 37 O -0.322521 1.475171 38 O -0.317249 1.376132 39 O -0.274648 1.485763 40 O -0.196484 1.364420 41 O -0.190526 1.731200 42 V -0.004622 1.485907 43 V 0.015427 1.609503 44 V 0.081002 0.915252 45 V 0.109308 1.687673 46 V 0.112676 1.183775 47 V 0.119661 0.934111 48 V 0.130575 1.027768 49 V 0.133829 1.168398 50 V 0.145678 1.769720 51 V 0.154505 1.476353 52 V 0.169649 1.340618 53 V 0.171644 1.166285 54 V 0.175196 1.480380 55 V 0.180017 1.673814 56 V 0.197233 1.280049 57 V 0.202999 1.210236 58 V 0.212519 2.247447 59 V 0.242897 1.377368 60 V 0.243183 1.426392 61 V 0.247892 1.298406 62 V 0.305768 1.659870 63 V 0.317432 1.461576 64 V 0.328663 1.784573 65 V 0.375847 2.420436 66 V 0.435525 1.974852 67 V 0.470784 1.836097 68 V 0.482679 1.849459 69 V 0.487325 1.723605 70 V 0.505739 1.943804 71 V 0.530412 2.087837 72 V 0.534113 2.109969 73 V 0.546828 2.682820 74 V 0.570172 2.010561 75 V 0.573646 2.105258 76 V 0.582490 1.892986 77 V 0.582916 2.333002 78 V 0.605968 2.037512 79 V 0.626454 1.941504 80 V 0.646685 2.544735 81 V 0.651716 2.585716 82 V 0.680280 2.396424 83 V 0.691766 2.207358 84 V 0.725481 2.420005 85 V 0.738150 2.502918 86 V 0.747063 2.102177 87 V 0.763054 2.595488 88 V 0.804860 2.689976 89 V 0.813002 2.493151 90 V 0.824748 2.636438 91 V 0.835673 2.550306 92 V 0.847829 2.544024 93 V 0.849115 2.717502 94 V 0.859139 2.467464 95 V 0.866605 2.758912 96 V 0.882321 2.477256 97 V 0.888052 2.763375 98 V 0.891083 2.716593 99 V 0.897256 2.421000 100 V 0.904024 2.640274 101 V 0.919491 2.645935 102 V 0.950566 2.581725 103 V 0.962270 2.723158 104 V 0.973375 2.502450 105 V 0.985596 2.702450 106 V 1.011329 2.626440 107 V 1.053428 2.444076 108 V 1.076151 2.863336 109 V 1.120390 2.670422 110 V 1.129685 2.448585 111 V 1.140314 2.491333 112 V 1.148124 2.912375 113 V 1.199602 2.731455 114 V 1.202989 2.410044 115 V 1.251527 2.443007 116 V 1.289948 2.615313 117 V 1.314294 3.087675 118 V 1.329332 2.513741 119 V 1.399902 2.550932 120 V 1.415027 2.593748 121 V 1.441383 2.613860 122 V 1.462964 2.614736 123 V 1.486717 2.665784 124 V 1.533128 2.751247 125 V 1.563926 2.815400 126 V 1.584148 2.784706 127 V 1.628978 2.826444 128 V 1.644051 2.794707 129 V 1.679797 2.874959 130 V 1.732451 2.883971 131 V 1.746846 2.873357 132 V 1.759791 3.108728 133 V 1.792187 3.008142 134 V 1.857992 3.081143 135 V 1.870872 3.167652 136 V 1.893836 3.375171 137 V 1.898626 3.265942 138 V 1.944162 3.272810 139 V 1.961289 3.454041 140 V 1.963142 3.440169 141 V 1.988872 3.731081 142 V 2.013208 3.677416 143 V 2.015466 3.676558 144 V 2.023230 3.500502 145 V 2.059301 3.569047 146 V 2.077822 3.498472 147 V 2.098778 3.469621 148 V 2.113550 3.535496 149 V 2.181179 3.674564 150 V 2.183660 3.631416 151 V 2.237862 3.551337 152 V 2.261898 3.625805 153 V 2.278291 3.581144 154 V 2.279636 3.533988 155 V 2.316288 3.724519 156 V 2.318618 3.591499 157 V 2.372404 3.754123 158 V 2.414594 3.847208 159 V 2.448611 3.809454 160 V 2.459893 3.794880 161 V 2.464054 3.874341 162 V 2.482324 3.840134 163 V 2.510889 4.035237 164 V 2.550372 3.953491 165 V 2.590770 4.382795 166 V 2.633653 4.414838 167 V 2.648750 4.252936 168 V 2.674127 4.230528 169 V 2.691908 4.389538 170 V 2.701527 4.314762 171 V 2.754783 4.306929 172 V 2.767537 4.287489 173 V 2.803451 4.638596 174 V 2.888703 4.501873 175 V 2.896788 4.660142 176 V 2.943394 4.756902 177 V 3.132756 4.935457 178 V 3.137583 4.878413 179 V 4.011826 10.923752 180 V 4.124347 10.774201 181 V 4.127726 10.127339 182 V 4.223104 10.317854 183 V 4.288381 10.231874 184 V 4.360760 10.435635 185 V 4.379899 10.329706 186 V 4.448621 10.394595 187 V 4.509000 10.502713 188 V 4.603249 10.567450 189 V 4.870955 11.529667 Total kinetic energy from orbitals= 4.958693117329D+02 Exact polarizability: 113.357 0.000 96.187 1.772 0.000 95.221 Approx polarizability: 162.475 0.000 176.000 16.891 -0.001 166.124 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 --- -520.8912 -6.3946 -4.7316 -4.6421 -0.0006 -0.0004 Low frequencies --- 0.0005 65.8900 111.2419 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1828332 6.7642437 5.4442043 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 -- -520.8912 65.8794 111.2412 Red. masses -- 7.0571 3.4204 2.2881 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5109 0.3414 1.2840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 2 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 3 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 4 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 5 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 6 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 7 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 8 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 9 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 10 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 11 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 12 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 13 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 14 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8510 162.6236 167.7006 Red. masses -- 4.4029 2.6033 4.6537 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0368 1.0879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 2 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 3 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 4 6 0.08 -0.04 0.04 0.03 0.09 0.03 0.22 0.00 0.13 5 6 -0.08 -0.04 -0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 6 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 7 1 -0.20 0.18 -0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 8 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 9 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 10 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 11 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 12 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 13 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 14 1 0.20 0.18 0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 19 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 0.04 0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 23 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 7 8 9 A A A Frequencies -- 232.5512 264.5673 391.1479 Red. masses -- 4.1716 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0749 0.7801 3.5598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 2 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 3 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 4 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 5 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 6 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 7 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 8 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 9 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 10 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 11 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 12 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 13 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 14 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 23 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.5339 549.2835 582.5819 Red. masses -- 3.2820 5.4811 3.8362 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0243 0.0083 1.1315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 2 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 0.03 0.01 0.00 3 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 0.07 -0.03 0.04 4 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.02 5 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 6 6 0.09 0.02 0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 7 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 -0.06 0.02 0.16 8 1 0.13 -0.05 -0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 9 1 0.04 0.00 0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 10 1 0.52 -0.08 0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 11 1 -0.52 -0.08 -0.21 0.04 -0.02 -0.31 0.28 0.00 0.09 12 1 -0.04 0.00 -0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 13 1 -0.13 -0.05 0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 14 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 15 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 16 6 0.12 0.01 0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 17 6 -0.12 0.01 -0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 18 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 19 1 0.05 0.05 0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 20 1 -0.05 0.05 -0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 21 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 22 8 -0.03 0.01 -0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 23 8 0.03 0.01 0.05 -0.02 0.01 -0.01 0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3783 700.9885 744.6071 Red. masses -- 5.4914 1.1697 6.5773 Frc consts -- 1.1546 0.3386 2.1486 IR Inten -- 2.4047 19.8487 1.5331 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 2 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 3 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 4 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 5 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 6 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 7 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 8 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 9 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 10 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 11 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 12 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 13 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 14 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 16 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 17 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 19 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 20 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 21 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 22 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1936 817.5810 818.3805 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4346 0.9376 26.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 -0.01 2 6 0.02 -0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 0.01 3 6 0.01 -0.04 0.01 0.03 0.06 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 0.02 0.07 -0.04 0.08 0.01 0.00 -0.03 5 6 0.04 0.00 0.02 -0.07 -0.04 -0.08 -0.01 0.00 0.03 6 6 0.01 0.04 0.01 -0.03 0.06 -0.02 0.01 0.00 0.01 7 1 0.05 0.10 -0.20 -0.10 -0.01 0.15 0.07 -0.02 -0.11 8 1 -0.19 0.10 0.02 -0.10 -0.02 0.04 0.06 -0.02 0.00 9 1 -0.12 -0.02 -0.03 -0.49 0.14 -0.29 -0.02 0.00 -0.02 10 1 -0.27 0.08 -0.09 -0.28 0.01 -0.07 0.13 -0.05 0.00 11 1 -0.27 -0.08 -0.09 0.28 0.01 0.07 -0.13 -0.05 0.00 12 1 -0.12 0.02 -0.03 0.49 0.14 0.29 0.02 0.00 0.02 13 1 -0.19 -0.10 0.02 0.10 -0.02 -0.04 -0.06 -0.02 0.00 14 1 0.05 -0.10 -0.20 0.10 -0.01 -0.15 -0.07 -0.02 0.11 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 -0.02 0.04 0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 0.02 0.04 -0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 0.01 0.02 0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.33 -0.01 0.02 -0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 -0.01 0.00 -0.03 -0.04 0.02 0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5958 849.3899 866.8134 Red. masses -- 1.9908 1.6201 3.8473 Frc consts -- 0.8229 0.6887 1.7032 IR Inten -- 0.6361 1.7945 11.9652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 2 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 3 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 4 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 5 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 6 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 7 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 8 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 9 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 10 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 11 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 12 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 13 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 14 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8664 961.4606 961.7335 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6576 0.1784 0.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 -0.07 -0.04 0.01 2 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 0.07 -0.04 -0.01 3 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.01 0.10 0.00 4 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.12 -0.04 0.03 5 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 0.12 -0.04 -0.03 6 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.02 0.10 0.00 7 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 8 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 9 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.04 0.11 -0.11 10 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 11 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 -0.53 -0.12 -0.32 12 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.05 0.11 0.11 13 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 14 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 -0.01 -0.01 20 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 0.00 0.01 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1382 1008.1352 1016.9100 Red. masses -- 3.5436 1.7772 5.8212 Frc consts -- 1.9731 1.0642 3.5468 IR Inten -- 62.0359 6.3564 2.2978 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 2 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 3 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 4 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 5 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 6 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 7 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 8 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 9 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 10 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 11 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 12 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 13 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 14 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 21 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 22 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 23 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9460 1051.8545 1072.3339 Red. masses -- 2.8540 2.0157 1.8904 Frc consts -- 1.7665 1.3140 1.2808 IR Inten -- 4.6099 5.3934 82.6161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 2 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 3 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 4 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 5 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 6 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 7 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 8 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 9 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 10 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 11 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 12 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 13 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 14 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 15 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 16 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 17 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 20 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 21 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 22 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 23 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2002 1111.3725 1163.9751 Red. masses -- 3.0189 1.7462 1.5059 Frc consts -- 2.0754 1.2707 1.2021 IR Inten -- 1.4109 4.7893 9.4637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 8 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 9 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 10 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 11 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 12 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 13 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 14 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 15 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 22 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 23 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6590 1191.3297 1198.8426 Red. masses -- 1.1793 1.1627 1.9771 Frc consts -- 0.9800 0.9723 1.6742 IR Inten -- 65.3561 0.0072 235.5398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 5 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 6 6 0.00 0.00 -0.02 0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 -0.04 0.10 0.02 8 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 -0.05 -0.12 0.05 9 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 0.13 -0.01 -0.19 10 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 -0.03 0.21 0.13 11 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 -0.03 -0.21 0.13 12 1 0.22 0.02 -0.34 0.24 0.05 -0.49 0.13 0.01 -0.19 13 1 -0.14 0.28 0.14 -0.02 0.07 0.03 -0.05 0.12 0.05 14 1 0.03 0.01 -0.04 0.04 0.09 -0.02 -0.04 -0.10 0.02 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 -0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 -0.04 19 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 0.37 0.35 -0.20 20 1 -0.03 0.06 0.07 0.03 0.00 0.01 0.37 -0.35 -0.20 21 1 0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 0.05 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 37 38 39 A A A Frequencies -- 1212.6157 1233.9257 1290.5949 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3216 4.8135 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 2 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 3 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 7 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 8 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 9 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 10 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 11 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 12 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 13 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 14 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 17 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 18 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 20 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 21 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 22 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0117 1324.0232 1370.2932 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8530 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 2 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 3 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 7 1 0.02 -0.06 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 8 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 9 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 10 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 11 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 12 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 13 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 14 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1436 1459.6259 1461.2489 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7878 5.4388 58.7428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 2 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 3 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 5 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 6 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 7 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 8 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 9 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 10 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 11 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 12 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 13 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 14 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5657 1518.1606 1539.0047 Red. masses -- 1.8468 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6964 IR Inten -- 9.6891 0.8050 9.8831 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 2 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 3 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 4 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 5 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 6 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 7 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 8 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 9 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 10 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 11 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 12 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 13 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 14 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 19 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 20 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9671 1573.4428 1613.1560 Red. masses -- 2.6858 1.2363 3.8026 Frc consts -- 3.8954 1.8033 5.8302 IR Inten -- 18.6506 1.1723 1.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 2 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 3 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 4 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 5 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.22 6 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 7 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 8 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 9 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 10 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 11 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 12 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 13 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 14 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 15 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 18 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 20 1 -0.08 0.05 0.13 -0.04 0.02 0.04 0.02 0.01 0.02 21 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6914 3016.4987 3032.3260 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5607 5.6902 5.7450 IR Inten -- 203.6929 36.2130 76.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 2 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.53 0.18 0.15 0.49 0.16 0.14 8 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.42 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.15 -0.42 14 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.16 0.14 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4153 3058.2805 3111.5606 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2507 IR Inten -- 3.7211 54.7726 40.9617 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 2 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.36 -0.13 -0.08 0.42 0.15 0.10 0.00 0.00 0.00 8 1 0.11 0.21 0.54 0.10 0.19 0.49 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.11 0.21 -0.54 0.10 -0.19 0.49 0.00 0.00 0.00 14 1 0.36 -0.13 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3535 3163.3305 3182.8084 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0084 2.4055 29.6804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 5 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 7 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 9 1 0.09 0.62 0.03 0.09 0.66 0.03 -0.04 -0.31 -0.02 10 1 -0.13 -0.16 0.24 -0.08 -0.10 0.16 -0.26 -0.31 0.49 11 1 0.13 -0.16 -0.24 -0.08 0.11 0.16 0.26 -0.31 -0.49 12 1 -0.08 0.62 -0.03 0.09 -0.67 0.03 0.04 -0.31 0.02 13 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6404 3240.2252 3259.6077 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2835 0.3590 8.2307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.877351806.489101946.00251 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 0.00000 Z 0.02683 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99903 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.5 (Joules/Mol) 121.38803 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.05 189.70 233.98 241.28 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.20 859.49 1008.56 1071.32 1123.96 1176.32 1177.47 1205.11 1222.08 1247.15 1332.11 1383.33 1383.72 1398.69 1450.48 1463.10 1474.67 1513.38 1542.85 1554.17 1599.02 1674.70 1708.77 1714.06 1724.86 1744.68 1775.34 1856.88 1877.62 1904.97 1971.54 2021.69 2100.07 2102.41 2134.52 2184.29 2214.28 2257.39 2263.83 2320.97 4268.40 4340.06 4362.84 4364.40 4400.18 4476.84 4547.04 4551.32 4579.35 4602.12 4661.96 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158439 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.098 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132849D-72 -72.876640 -167.804665 Total V=0 0.126270D+17 16.101300 37.074612 Vib (Bot) 0.279343D-86 -86.553862 -199.297633 Vib (Bot) 1 0.313231D+01 0.495865 1.141771 Vib (Bot) 2 0.184066D+01 0.264974 0.610125 Vib (Bot) 3 0.154546D+01 0.189057 0.435321 Vib (Bot) 4 0.124214D+01 0.094171 0.216836 Vib (Bot) 5 0.120260D+01 0.080120 0.184484 Vib (Bot) 6 0.845997D+00 -0.072631 -0.167239 Vib (Bot) 7 0.732488D+00 -0.135200 -0.311308 Vib (Bot) 8 0.458608D+00 -0.338559 -0.779560 Vib (Bot) 9 0.303859D+00 -0.517328 -1.191191 Vib (Bot) 10 0.285901D+00 -0.543785 -1.252111 Vib (Bot) 11 0.260887D+00 -0.583548 -1.343669 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265508D+03 2.424077 5.581644 Vib (V=0) 1 0.367197D+01 0.564899 1.300728 Vib (V=0) 2 0.240736D+01 0.381542 0.878532 Vib (V=0) 3 0.212433D+01 0.327222 0.753456 Vib (V=0) 4 0.183900D+01 0.264581 0.609220 Vib (V=0) 5 0.180240D+01 0.255851 0.589118 Vib (V=0) 6 0.148271D+01 0.171055 0.393869 Vib (V=0) 7 0.138687D+01 0.142036 0.327049 Vib (V=0) 8 0.117847D+01 0.071318 0.164217 Vib (V=0) 9 0.108509D+01 0.035466 0.081663 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645124D+06 5.809643 13.377197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000490 0.000001032 -0.000002239 2 6 0.000000847 -0.000001529 -0.000001593 3 6 -0.000003033 0.000002767 0.000001778 4 6 0.000002411 0.000000389 -0.000001976 5 6 0.000000389 -0.000001197 -0.000001823 6 6 -0.000001245 -0.000001400 0.000001235 7 1 0.000000556 0.000000474 -0.000001438 8 1 0.000001157 -0.000000683 -0.000000975 9 1 0.000000028 -0.000000341 0.000000470 10 1 -0.000001432 0.000000067 -0.000000007 11 1 -0.000001160 0.000000220 -0.000000334 12 1 -0.000000494 -0.000000212 0.000001310 13 1 0.000001174 0.000000593 -0.000000948 14 1 0.000000474 -0.000000430 -0.000001452 15 6 0.000001250 0.000005292 0.000007907 16 6 -0.000000661 -0.000003825 -0.000005958 17 6 0.000000122 0.000002622 -0.000001642 18 1 -0.000000189 -0.000000336 0.000002959 19 1 -0.000001132 0.000000349 0.000000761 20 1 0.000000717 0.000001259 0.000000052 21 1 0.000000656 0.000000588 0.000002350 22 8 0.000003172 -0.000003621 0.000001675 23 8 -0.000003117 -0.000002079 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007907 RMS 0.000002013 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004643 RMS 0.000001004 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 0.00262 0.00320 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13156 0.14699 0.17379 Eigenvalues --- 0.22025 0.23169 0.24435 0.26721 0.28152 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32655 Eigenvalues --- 0.32770 0.33124 0.34548 0.35129 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42061 0.42958 0.43983 Eigenvectors required to have negative eigenvalues: R10 R16 D81 D83 D90 1 0.54418 0.54415 0.15998 -0.15998 -0.14213 D96 D34 D53 D22 D10 1 0.14213 -0.12527 0.12526 0.11899 -0.11898 Angle between quadratic step and forces= 72.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015456 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R2 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R3 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R4 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R5 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R6 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34834 0.00000 0.00000 -0.00001 -0.00001 4.34832 R11 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R12 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34843 0.00000 0.00000 -0.00011 -0.00011 4.34832 R17 4.42194 0.00000 0.00000 0.00005 0.00005 4.42199 R18 4.42186 0.00000 0.00000 0.00013 0.00013 4.42199 R19 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R20 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R21 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R22 2.68437 0.00000 0.00000 0.00002 0.00002 2.68440 R23 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R26 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 A1 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A2 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A3 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A4 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A5 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A6 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A7 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A8 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A9 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A10 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A11 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A12 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A13 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A14 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A15 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A16 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A17 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A18 1.73625 0.00000 0.00000 0.00002 0.00002 1.73626 A19 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A20 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A21 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A22 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A23 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A25 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A26 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A27 1.64391 0.00000 0.00000 0.00003 0.00003 1.64394 A28 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A29 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A30 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A31 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A32 1.77314 0.00000 0.00000 -0.00002 -0.00002 1.77312 A33 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A34 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A35 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A36 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A37 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A38 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A39 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A40 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A41 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A42 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A44 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A45 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A46 1.54598 0.00000 0.00000 0.00007 0.00007 1.54605 A47 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78483 A48 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A49 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A50 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A51 1.81544 0.00000 0.00000 -0.00003 -0.00003 1.81541 A52 1.81546 0.00000 0.00000 -0.00005 -0.00005 1.81541 A53 1.84714 0.00000 0.00000 0.00007 0.00007 1.84721 A54 1.84715 0.00000 0.00000 0.00007 0.00007 1.84721 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.16735 0.00000 0.00000 -0.00004 -0.00004 2.16732 D3 -2.09728 0.00000 0.00000 -0.00004 -0.00004 -2.09732 D4 2.09735 0.00000 0.00000 -0.00003 -0.00003 2.09732 D5 -2.01851 0.00000 0.00000 -0.00004 -0.00004 -2.01855 D6 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D7 -2.16729 0.00000 0.00000 -0.00003 -0.00003 -2.16732 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 2.01858 0.00000 0.00000 -0.00003 -0.00003 2.01855 D10 0.55044 0.00000 0.00000 0.00003 0.00003 0.55048 D11 -3.00532 0.00000 0.00000 -0.00002 -0.00002 -3.00534 D12 -1.21345 0.00000 0.00000 0.00002 0.00002 -1.21342 D13 -1.55812 0.00000 0.00000 0.00003 0.00003 -1.55809 D14 1.16930 0.00000 0.00000 -0.00002 -0.00002 1.16928 D15 2.96117 0.00000 0.00000 0.00002 0.00002 2.96120 D16 2.72540 0.00000 0.00000 0.00002 0.00002 2.72543 D17 -0.83036 0.00000 0.00000 -0.00003 -0.00003 -0.83039 D18 0.96151 0.00000 0.00000 0.00002 0.00002 0.96153 D19 1.57372 0.00000 0.00000 -0.00001 -0.00001 1.57371 D20 -0.61979 0.00000 0.00000 0.00000 0.00000 -0.61980 D21 -2.64955 0.00000 0.00000 -0.00001 -0.00001 -2.64956 D22 -0.55050 0.00000 0.00000 0.00003 0.00003 -0.55048 D23 3.00532 0.00000 0.00000 0.00002 0.00002 3.00534 D24 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D25 -2.72546 0.00000 0.00000 0.00003 0.00003 -2.72543 D26 0.83037 0.00000 0.00000 0.00002 0.00002 0.83039 D27 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D28 1.55806 0.00000 0.00000 0.00003 0.00003 1.55809 D29 -1.16930 0.00000 0.00000 0.00002 0.00002 -1.16928 D30 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D31 -1.57370 0.00000 0.00000 -0.00001 -0.00001 -1.57371 D32 0.61981 0.00000 0.00000 -0.00001 -0.00001 0.61980 D33 2.64957 0.00000 0.00000 0.00000 0.00000 2.64956 D34 0.58098 0.00000 0.00000 -0.00002 -0.00002 0.58096 D35 -2.81019 0.00000 0.00000 0.00001 0.00001 -2.81018 D36 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D37 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D38 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D39 1.73967 0.00000 0.00000 0.00002 0.00002 1.73970 D40 -1.12707 0.00000 0.00000 0.00001 0.00001 -1.12706 D41 1.11973 0.00000 0.00000 0.00002 0.00002 1.11975 D42 -3.12503 0.00000 0.00000 0.00001 0.00001 -3.12502 D43 0.99650 0.00000 0.00000 0.00001 0.00001 0.99651 D44 -3.03989 0.00000 0.00000 0.00002 0.00002 -3.03987 D45 -1.00146 0.00000 0.00000 0.00001 0.00001 -1.00145 D46 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D47 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D48 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D49 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D50 2.89297 0.00000 0.00000 0.00002 0.00002 2.89298 D51 -2.89297 0.00000 0.00000 -0.00001 -0.00001 -2.89298 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D54 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D55 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D56 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D57 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D58 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D59 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D60 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D61 3.12501 0.00000 0.00000 0.00001 0.00001 3.12502 D62 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D63 3.03986 0.00000 0.00000 0.00000 0.00000 3.03987 D64 1.00144 0.00000 0.00000 0.00001 0.00001 1.00145 D65 -3.11067 0.00000 0.00000 0.00001 0.00001 -3.11066 D66 0.92570 0.00000 0.00000 0.00002 0.00002 0.92572 D67 -1.11272 0.00000 0.00000 0.00002 0.00002 -1.11270 D68 0.34148 0.00000 0.00000 0.00001 0.00001 0.34149 D69 -0.34156 0.00000 0.00000 0.00006 0.00006 -0.34149 D70 -2.37649 0.00000 0.00000 0.00045 0.00045 -2.37604 D71 1.78277 0.00000 0.00000 0.00048 0.00048 1.78325 D72 -0.30191 0.00000 0.00000 0.00047 0.00047 -0.30144 D73 2.37649 0.00000 0.00000 -0.00045 -0.00045 2.37604 D74 -1.78276 0.00000 0.00000 -0.00048 -0.00048 -1.78325 D75 0.30191 0.00000 0.00000 -0.00047 -0.00047 0.30144 D76 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.77276 0.00000 0.00000 0.00009 0.00009 1.77285 D78 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D79 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D80 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D81 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59239 D82 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D83 -2.59246 0.00000 0.00000 0.00007 0.00007 -2.59239 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 -0.64757 0.00000 0.00000 -0.00001 -0.00001 -0.64757 D86 1.28041 0.00000 0.00000 0.00000 0.00000 1.28041 D87 -2.44533 0.00000 0.00000 0.00000 0.00000 -2.44533 D88 2.16095 0.00000 0.00000 -0.00029 -0.00029 2.16065 D89 0.18745 0.00000 0.00000 -0.00028 -0.00028 0.18717 D90 -2.47146 0.00000 0.00000 -0.00028 -0.00028 -2.47174 D91 0.64760 0.00000 0.00000 -0.00003 -0.00003 0.64757 D92 -1.28031 0.00000 0.00000 -0.00010 -0.00010 -1.28041 D93 2.44535 0.00000 0.00000 -0.00002 -0.00002 2.44533 D94 -2.16094 0.00000 0.00000 0.00028 0.00028 -2.16065 D95 -0.18747 0.00000 0.00000 0.00030 0.00030 -0.18717 D96 2.47152 0.00000 0.00000 0.00022 0.00022 2.47174 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.827456D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5577 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5146 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,16) 2.301 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4114 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0871 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0871 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3011 -DE/DX = 0.0 ! ! R17 R(8,19) 2.34 -DE/DX = 0.0 ! ! R18 R(13,20) 2.3399 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R20 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8256 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.1842 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.9631 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.058 -DE/DX = 0.0 ! ! A5 A(6,1,13) 110.1648 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8252 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.9631 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.1843 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.1649 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.0579 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.3237 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.6687 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.9482 -DE/DX = 0.0 ! ! A15 A(2,3,16) 94.1904 -DE/DX = 0.0 ! ! A16 A(4,3,9) 119.0009 -DE/DX = 0.0 ! ! A17 A(4,3,16) 97.3179 -DE/DX = 0.0 ! ! A18 A(9,3,16) 99.4796 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.5411 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.131 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.7617 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.5413 -DE/DX = 0.0 ! ! A23 A(4,5,11) 119.7619 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.131 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6692 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.9483 -DE/DX = 0.0 ! ! A27 A(1,6,17) 94.1891 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.0015 -DE/DX = 0.0 ! ! A29 A(5,6,17) 97.3167 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4791 -DE/DX = 0.0 ! ! A31 A(2,8,19) 101.592 -DE/DX = 0.0 ! ! A32 A(1,13,20) 101.5932 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5849 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.5605 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.5612 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8904 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8904 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A39 A(3,16,17) 107.0509 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.5811 -DE/DX = 0.0 ! ! A41 A(3,16,22) 102.2643 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2472 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9506 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4625 -DE/DX = 0.0 ! ! A45 A(6,17,16) 107.0494 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.5782 -DE/DX = 0.0 ! ! A47 A(6,17,23) 102.2647 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2494 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9505 -DE/DX = 0.0 ! ! A50 A(20,17,23) 116.4627 -DE/DX = 0.0 ! ! A51 A(8,19,16) 104.0169 -DE/DX = 0.0 ! ! A52 A(13,20,17) 104.0183 -DE/DX = 0.0 ! ! A53 A(15,22,16) 105.8334 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8338 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.1802 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -120.1653 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 120.1693 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.6524 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0021 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -124.1766 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0017 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.6562 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 31.5381 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -172.1923 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -69.5253 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -89.2738 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 66.9958 -DE/DX = 0.0 ! ! D15 D(7,1,6,17) 169.6627 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 156.154 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -47.5764 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 55.0906 -DE/DX = 0.0 ! ! D19 D(2,1,13,20) 90.1676 -DE/DX = 0.0 ! ! D20 D(6,1,13,20) -35.5115 -DE/DX = 0.0 ! ! D21 D(7,1,13,20) -151.808 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -31.5416 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 172.1921 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 69.524 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -156.1573 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 47.5764 -DE/DX = 0.0 ! ! D27 D(8,2,3,16) -55.0917 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) 89.2702 -DE/DX = 0.0 ! ! D29 D(14,2,3,9) -66.9961 -DE/DX = 0.0 ! ! D30 D(14,2,3,16) -169.6642 -DE/DX = 0.0 ! ! D31 D(1,2,8,19) -90.1664 -DE/DX = 0.0 ! ! D32 D(3,2,8,19) 35.5123 -DE/DX = 0.0 ! ! D33 D(14,2,8,19) 151.8089 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 33.2877 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -161.0123 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -171.1559 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -5.4559 -DE/DX = 0.0 ! ! D38 D(16,3,4,5) -66.0241 -DE/DX = 0.0 ! ! D39 D(16,3,4,10) 99.6759 -DE/DX = 0.0 ! ! D40 D(2,3,16,17) -64.5763 -DE/DX = 0.0 ! ! D41 D(2,3,16,19) 64.1558 -DE/DX = 0.0 ! ! D42 D(2,3,16,22) -179.0508 -DE/DX = 0.0 ! ! D43 D(4,3,16,17) 57.0952 -DE/DX = 0.0 ! ! D44 D(4,3,16,19) -174.1727 -DE/DX = 0.0 ! ! D45 D(4,3,16,22) -57.3793 -DE/DX = 0.0 ! ! D46 D(9,3,16,17) 178.2275 -DE/DX = 0.0 ! ! D47 D(9,3,16,19) -53.0404 -DE/DX = 0.0 ! ! D48 D(9,3,16,22) 63.753 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -0.0009 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) 165.7548 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) -165.755 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 0.0007 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -33.2853 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 171.155 -DE/DX = 0.0 ! ! D55 D(4,5,6,17) 66.0243 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) 161.0131 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 5.4534 -DE/DX = 0.0 ! ! D58 D(11,5,6,17) -99.6774 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 64.5759 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) -64.1571 -DE/DX = 0.0 ! ! D61 D(1,6,17,23) 179.0499 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -57.0958 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) 174.1712 -DE/DX = 0.0 ! ! D64 D(5,6,17,23) 57.3783 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) -178.2282 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) 53.0388 -DE/DX = 0.0 ! ! D67 D(12,6,17,23) -63.7542 -DE/DX = 0.0 ! ! D68 D(2,8,19,16) 19.5655 -DE/DX = 0.0 ! ! D69 D(1,13,20,17) -19.5697 -DE/DX = 0.0 ! ! D70 D(18,15,22,16) -136.1628 -DE/DX = 0.0 ! ! D71 D(21,15,22,16) 102.1452 -DE/DX = 0.0 ! ! D72 D(23,15,22,16) -17.298 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 136.1628 -DE/DX = 0.0 ! ! D74 D(21,15,23,17) -102.1449 -DE/DX = 0.0 ! ! D75 D(22,15,23,17) 17.2984 -DE/DX = 0.0 ! ! D76 D(3,16,17,6) 0.0003 -DE/DX = 0.0 ! ! D77 D(3,16,17,20) 101.5718 -DE/DX = 0.0 ! ! D78 D(3,16,17,23) -109.8903 -DE/DX = 0.0 ! ! D79 D(19,16,17,6) -101.5754 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) -0.004 -DE/DX = 0.0 ! ! D81 D(19,16,17,23) 148.5339 -DE/DX = 0.0 ! ! D82 D(22,16,17,6) 109.8912 -DE/DX = 0.0 ! ! D83 D(22,16,17,20) -148.5373 -DE/DX = 0.0 ! ! D84 D(22,16,17,23) 0.0006 -DE/DX = 0.0 ! ! D85 D(3,16,19,8) -37.1028 -DE/DX = 0.0 ! ! D86 D(17,16,19,8) 73.3622 -DE/DX = 0.0 ! ! D87 D(22,16,19,8) -140.1072 -DE/DX = 0.0 ! ! D88 D(3,16,22,15) 123.8131 -DE/DX = 0.0 ! ! D89 D(17,16,22,15) 10.7399 -DE/DX = 0.0 ! ! D90 D(19,16,22,15) -141.6041 -DE/DX = 0.0 ! ! D91 D(6,17,20,13) 37.1049 -DE/DX = 0.0 ! ! D92 D(16,17,20,13) -73.3562 -DE/DX = 0.0 ! ! D93 D(23,17,20,13) 140.1083 -DE/DX = 0.0 ! ! D94 D(6,17,23,15) -123.8126 -DE/DX = 0.0 ! ! D95 D(16,17,23,15) -10.741 -DE/DX = 0.0 ! ! 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 39 minutes 50.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:38:43 2016.