Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025028/Gau-7745.inp" -scrdir="/home/scan-user-1/run/10025028/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7746. 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-Jan-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3508859.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 -0.70316 -0.77042 1.43448 C -0.70317 0.77054 1.43443 C -1.09413 1.35482 0.10097 C -2.02341 0.70314 -0.7026 C -2.02344 -0.70319 -0.70252 C -1.09418 -1.35482 0.10109 H 0.28822 -1.16028 1.7413 H -1.42186 1.14234 2.19444 H -0.93467 2.42865 0.008 H -2.618 1.24821 -1.42878 H -2.61808 -1.24832 -1.42862 H -0.93478 -2.42867 0.00827 H -1.42184 -1.14217 2.19454 H 0.28822 1.16041 1.74124 C 0.62827 0.70044 -0.99626 C 0.62826 -0.70041 -0.9963 C 2.36131 -0.00005 0.35913 H 0.36811 1.41658 -1.75236 H 0.36795 -1.41653 -1.75238 H 2.21834 -0.00008 1.44734 H 3.40326 -0.00006 0.01221 O 1.6973 -1.16506 -0.19877 O 1.69732 1.16501 -0.19869 Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5074 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1086 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1101 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1101 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1086 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1445 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0853 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1446 calculate D2E/DX2 analytically ! ! R17 R(7,20) 2.2711 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.2712 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4008 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0734 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0976 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8082 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.5898 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.5656 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9045 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 107.9309 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.7644 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8071 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.5662 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.5893 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.932 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.9041 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.7649 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.1864 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 114.8044 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 97.2395 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.6855 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 95.6275 calculate D2E/DX2 analytically ! ! A18 A(9,3,15) 98.0208 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.9428 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 121.1541 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.1483 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 117.943 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.1478 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 121.1546 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1869 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 114.8019 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.2379 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.6866 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.6245 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0279 calculate D2E/DX2 analytically ! ! A31 A(1,7,20) 122.9933 calculate D2E/DX2 analytically ! ! A32 A(2,14,20) 122.9879 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.7678 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 87.8309 calculate D2E/DX2 analytically ! ! A35 A(3,15,23) 102.629 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 131.8461 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 109.2049 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 111.2094 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.7661 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 87.8266 calculate D2E/DX2 analytically ! ! A41 A(6,16,22) 102.6256 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 131.8483 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 109.2059 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.2114 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 115.8998 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 108.7401 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 108.7397 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 108.2056 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 108.2063 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 106.673 calculate D2E/DX2 analytically ! ! A51 A(7,20,14) 61.4481 calculate D2E/DX2 analytically ! ! A52 A(7,20,17) 103.8305 calculate D2E/DX2 analytically ! ! A53 A(14,20,17) 103.8264 calculate D2E/DX2 analytically ! ! A54 A(16,22,17) 107.4014 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0026 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 120.2576 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -123.5407 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 123.5372 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.2026 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -0.0009 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -120.2617 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -0.0015 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 116.2002 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -33.6211 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 169.5685 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 67.2251 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -157.5394 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 45.6501 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,16) -56.6932 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 87.5716 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -69.2388 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,16) -171.5822 calculate D2E/DX2 analytically ! ! D19 D(2,1,7,20) -26.5498 calculate D2E/DX2 analytically ! ! D20 D(6,1,7,20) 98.6503 calculate D2E/DX2 analytically ! ! D21 D(13,1,7,20) -145.0898 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 33.6241 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) -169.5632 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,15) -67.2265 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -87.5693 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 69.2433 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,15) 171.5801 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 157.5408 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -45.6465 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,15) 56.6902 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,20) 26.5476 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,20) -98.6504 calculate D2E/DX2 analytically ! ! D33 D(8,2,14,20) 145.0883 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -35.2946 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 154.6448 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 169.263 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -0.7976 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,5) 66.4653 calculate D2E/DX2 analytically ! ! D39 D(15,3,4,10) -103.5953 calculate D2E/DX2 analytically ! ! D40 D(2,3,15,16) 63.1947 calculate D2E/DX2 analytically ! ! D41 D(2,3,15,18) -163.2612 calculate D2E/DX2 analytically ! ! D42 D(2,3,15,23) -52.0058 calculate D2E/DX2 analytically ! ! D43 D(4,3,15,16) -58.2602 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,18) 75.2839 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,23) -173.4606 calculate D2E/DX2 analytically ! ! D46 D(9,3,15,16) 179.6161 calculate D2E/DX2 analytically ! ! D47 D(9,3,15,18) -46.8398 calculate D2E/DX2 analytically ! ! D48 D(9,3,15,23) 64.4157 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -0.0015 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) -170.1668 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) 170.163 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) -0.0023 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 35.2954 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -169.2653 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,16) -66.4609 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -154.6433 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 0.7959 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,16) 103.6004 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) -63.1867 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 163.269 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,22) 52.0126 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) 58.2677 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -75.2766 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,22) 173.4671 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,15) -179.6068 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) 46.8489 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,22) -64.4075 calculate D2E/DX2 analytically ! ! D68 D(1,7,20,14) 29.1263 calculate D2E/DX2 analytically ! ! D69 D(1,7,20,17) -69.2825 calculate D2E/DX2 analytically ! ! D70 D(2,14,20,7) -29.125 calculate D2E/DX2 analytically ! ! D71 D(2,14,20,17) 69.2905 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,6) -0.0041 calculate D2E/DX2 analytically ! ! D73 D(3,15,16,19) 103.4996 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,22) -110.7773 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,6) -103.5145 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) -0.0108 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,22) 145.7123 calculate D2E/DX2 analytically ! ! D78 D(23,15,16,6) 110.7733 calculate D2E/DX2 analytically ! ! D79 D(23,15,16,19) -145.723 calculate D2E/DX2 analytically ! ! D80 D(23,15,16,22) 0.0001 calculate D2E/DX2 analytically ! ! D81 D(3,15,23,17) 112.0838 calculate D2E/DX2 analytically ! ! D82 D(16,15,23,17) -2.0709 calculate D2E/DX2 analytically ! ! D83 D(18,15,23,17) -155.3173 calculate D2E/DX2 analytically ! ! D84 D(6,16,22,17) -112.0809 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) 2.0707 calculate D2E/DX2 analytically ! ! D86 D(19,16,22,17) 155.3259 calculate D2E/DX2 analytically ! ! D87 D(21,17,20,7) -148.2563 calculate D2E/DX2 analytically ! ! D88 D(21,17,20,14) 148.2517 calculate D2E/DX2 analytically ! ! D89 D(22,17,20,7) -26.1502 calculate D2E/DX2 analytically ! ! D90 D(22,17,20,14) -89.6421 calculate D2E/DX2 analytically ! ! D91 D(23,17,20,7) 89.6369 calculate D2E/DX2 analytically ! ! D92 D(23,17,20,14) 26.145 calculate D2E/DX2 analytically ! ! D93 D(20,17,22,16) 113.8374 calculate D2E/DX2 analytically ! ! D94 D(21,17,22,16) -119.4974 calculate D2E/DX2 analytically ! ! D95 D(23,17,22,16) -3.276 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -113.8376 calculate D2E/DX2 analytically ! ! D97 D(21,17,23,15) 119.497 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,15) 3.2761 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 -0.703164 -0.770422 1.434477 2 6 0 -0.703165 0.770543 1.434426 3 6 0 -1.094126 1.354823 0.100969 4 6 0 -2.023409 0.703138 -0.702603 5 6 0 -2.023439 -0.703193 -0.702522 6 6 0 -1.094181 -1.354817 0.101085 7 1 0 0.288224 -1.160275 1.741304 8 1 0 -1.421859 1.142344 2.194443 9 1 0 -0.934665 2.428650 0.007997 10 1 0 -2.617997 1.248213 -1.428782 11 1 0 -2.618084 -1.248320 -1.428621 12 1 0 -0.934784 -2.428669 0.008271 13 1 0 -1.421842 -1.142165 2.194541 14 1 0 0.288222 1.160410 1.741244 15 6 0 0.628273 0.700438 -0.996258 16 6 0 0.628264 -0.700406 -0.996301 17 6 0 2.361308 -0.000051 0.359127 18 1 0 0.368105 1.416580 -1.752364 19 1 0 0.367953 -1.416528 -1.752375 20 1 0 2.218341 -0.000081 1.447343 21 1 0 3.403262 -0.000059 0.012207 22 8 0 1.697296 -1.165057 -0.198765 23 8 0 1.697324 1.165005 -0.198686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540965 0.000000 3 C 2.539244 1.507429 0.000000 4 C 2.912308 2.512863 1.390679 0.000000 5 C 2.512849 2.912313 2.396800 1.406331 0.000000 6 C 1.507430 2.539261 2.709640 2.396781 1.390654 7 H 1.108593 2.192050 3.305648 3.845600 3.394848 8 H 2.180079 1.110127 2.129598 2.991261 3.487164 9 H 3.510342 2.199457 1.089576 2.160488 3.390974 10 H 3.992458 3.477457 2.161871 1.085347 2.165396 11 H 3.477447 3.992463 3.382077 2.165393 1.085351 12 H 2.199430 3.510345 3.787980 3.390968 2.160478 13 H 1.110130 2.180074 3.274964 3.487186 2.991252 14 H 2.192046 1.108594 2.153877 3.394867 3.845619 15 C 3.137615 2.772340 2.144478 2.667894 3.014637 16 C 2.772415 3.137647 2.897343 3.014559 2.667929 17 C 3.337789 3.337825 3.720531 4.565905 4.565908 18 H 4.010804 3.423538 2.361520 2.707459 3.363791 19 H 3.423561 4.010770 3.640459 3.363572 2.707359 20 H 3.021387 3.021461 3.823732 4.807206 4.807180 21 H 4.413507 4.413533 4.697881 5.518532 5.518543 22 O 2.930089 3.489423 3.772489 4.193763 3.782983 23 O 3.489333 2.930017 2.813897 3.783002 4.193816 6 7 8 9 10 6 C 0.000000 7 H 2.153882 0.000000 8 H 3.274956 2.903752 0.000000 9 H 3.787972 4.168956 2.583116 0.000000 10 H 3.382052 4.929136 3.817029 2.508261 0.000000 11 H 2.161856 4.301488 4.502535 4.291606 2.496533 12 H 1.089578 2.471432 4.215296 4.857319 4.291595 13 H 2.129587 1.769202 2.284509 4.215333 4.502573 14 H 3.305681 2.320685 1.769207 2.471443 4.301498 15 C 2.897427 3.327481 3.818232 2.537325 3.320452 16 C 2.144604 2.796710 4.216584 3.639004 3.810822 17 C 3.720535 2.748492 4.357270 4.109175 5.435831 18 H 3.640631 4.341921 4.342403 2.412544 3.008298 19 H 2.361558 3.503971 5.032755 4.425056 4.015153 20 H 3.823679 2.271082 3.887718 4.232245 5.763723 21 H 4.697900 3.746911 5.417475 4.971545 6.315868 22 O 2.813941 2.397785 4.558582 4.459226 5.094955 23 O 3.772515 3.340068 3.931524 2.926924 4.487990 11 12 13 14 15 11 H 0.000000 12 H 2.508263 0.000000 13 H 3.817010 2.583040 0.000000 14 H 4.929162 4.168984 2.903730 0.000000 15 C 3.810962 3.639167 4.216557 2.796628 0.000000 16 C 3.320525 2.537553 3.818319 3.327524 1.400844 17 C 5.435859 4.109198 4.357223 2.748564 2.308931 18 H 4.015448 4.425302 5.032807 3.503898 1.073426 19 H 3.008243 2.412763 4.342440 4.341928 2.262968 20 H 5.763703 4.232158 3.887620 2.271228 2.998371 21 H 6.315912 4.971600 5.417436 3.746963 3.034512 22 O 4.487982 2.927016 3.931598 3.340198 2.293224 23 O 5.095059 4.459296 4.558483 2.397690 1.412379 16 17 18 19 20 16 C 0.000000 17 C 2.308923 0.000000 18 H 2.262950 3.230804 0.000000 19 H 1.073425 3.230838 2.833108 0.000000 20 H 2.998366 1.097567 3.958336 3.958340 0.000000 21 H 3.034500 1.098190 3.785863 3.785926 1.861089 22 O 1.412372 1.452375 3.293215 2.060120 2.082865 23 O 2.293215 1.452372 2.060104 3.293249 2.082858 21 22 23 21 H 0.000000 22 O 2.076547 0.000000 23 O 2.076554 2.330062 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 -0.703164 -0.770422 1.434477 2 6 0 -0.703165 0.770543 1.434426 3 6 0 -1.094126 1.354823 0.100969 4 6 0 -2.023409 0.703138 -0.702603 5 6 0 -2.023439 -0.703193 -0.702522 6 6 0 -1.094181 -1.354817 0.101085 7 1 0 0.288224 -1.160275 1.741304 8 1 0 -1.421859 1.142344 2.194443 9 1 0 -0.934665 2.428650 0.007997 10 1 0 -2.617997 1.248213 -1.428782 11 1 0 -2.618084 -1.248320 -1.428621 12 1 0 -0.934784 -2.428669 0.008271 13 1 0 -1.421842 -1.142165 2.194541 14 1 0 0.288222 1.160410 1.741244 15 6 0 0.628273 0.700438 -0.996258 16 6 0 0.628264 -0.700406 -0.996301 17 6 0 2.361308 -0.000051 0.359127 18 1 0 0.368105 1.416580 -1.752364 19 1 0 0.367953 -1.416528 -1.752375 20 1 0 2.218341 -0.000081 1.447343 21 1 0 3.403262 -0.000059 0.012207 22 8 0 1.697296 -1.165057 -0.198765 23 8 0 1.697324 1.165005 -0.198686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999975 1.0978109 1.0231993 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.328787288638 -1.455886764231 2.710768673923 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 -1.328787288638 -1.455886764231 2.710768673923 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 -1.328787288638 -1.455886764231 2.710768673923 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.328787288638 -1.455886764231 2.710768673923 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.328789466302 1.456115066131 2.710672297891 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 -1.328789466302 1.456115066131 2.710672297891 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 -1.328789466302 1.456115066131 2.710672297891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.328789466302 1.456115066131 2.710672297891 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067598794117 2.560244178000 0.190803757911 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 -2.067598794117 2.560244178000 0.190803757911 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 -2.067598794117 2.560244178000 0.190803757911 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067598794117 2.560244178000 0.190803757911 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.823689042292 1.328737829449 -1.327727250144 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 -3.823689042292 1.328737829449 -1.327727250144 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 -3.823689042292 1.328737829449 -1.327727250144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.823689042292 1.328737829449 -1.327727250144 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.823745471295 -1.328842612744 -1.327574182327 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 -3.823745471295 -1.328842612744 -1.327574182327 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 -3.823745471295 -1.328842612744 -1.327574182327 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.823745471295 -1.328842612744 -1.327574182327 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.067702222743 -2.560233340722 0.191022966143 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 -2.067702222743 -2.560233340722 0.191022966143 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 -2.067702222743 -2.560233340722 0.191022966143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.067702222743 -2.560233340722 0.191022966143 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.544664595638 -2.192601981069 3.290587674098 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 0.544664595638 -2.192601981069 3.290587674098 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.686924369123 2.158716997772 4.146896284228 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 -2.686924369123 2.158716997772 4.146896284228 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.766261375891 4.589483151894 0.015112139885 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 -1.766261375891 4.589483151894 0.015112139885 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -4.947297626043 2.358780190229 -2.700006683597 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 -4.947297626043 2.358780190229 -2.700006683597 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -4.947461565725 -2.358983461498 -2.699702437689 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 -4.947461565725 -2.358983461498 -2.699702437689 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.766485345684 -4.589519498190 0.015629924845 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 -1.766485345684 -4.589519498190 0.015629924845 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.686891816905 -2.158379360337 4.147081477389 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 -2.686891816905 -2.158379360337 4.147081477389 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.544660382553 2.192857109627 3.290474290530 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 0.544660382553 2.192857109627 3.290474290530 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.187263729715 1.323636064372 -1.882654777696 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 1.187263729715 1.323636064372 -1.882654777696 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 1.187263729715 1.323636064372 -1.882654777696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.187263729715 1.323636064372 -1.882654777696 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.187246983935 -1.323575450526 -1.882736035920 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 1.187246983935 -1.323575450526 -1.882736035920 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 1.187246983935 -1.323575450526 -1.882736035920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.187246983935 -1.323575450526 -1.882736035920 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.462225389311 -0.000095980900 0.678651676925 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 4.462225389311 -0.000095980900 0.678651676925 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 4.462225389311 -0.000095980900 0.678651676925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.462225389311 -0.000095980900 0.678651676925 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.695617327359 2.676948268015 -3.311488045128 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 0.695617327359 2.676948268015 -3.311488045128 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.695330618369 -2.676849956901 -3.311508832115 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 0.695330618369 -2.676849956901 -3.311508832115 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.192056913276 -0.000152699398 2.735081890349 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 4.192056913276 -0.000152699398 2.735081890349 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.431233092377 -0.000110904014 0.023067886904 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 6.431233092377 -0.000110904014 0.023067886904 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.207424778049 -2.201638388143 -0.375611414803 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 3.207424778049 -2.201638388143 -0.375611414803 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 3.207424778049 -2.201638388143 -0.375611414803 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.207424778049 -2.201638388143 -0.375611414803 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.207477254995 2.201540664506 -0.375462126439 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 3.207477254995 2.201540664506 -0.375462126439 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 3.207477254995 2.201540664506 -0.375462126439 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.207477254995 2.201540664506 -0.375462126439 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 660.4911277279 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= 8.06D-04 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=164758057. 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) = -500.481855251 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 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= 1.18D-01 1.68D-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= 1.01D-02 2.06D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.15D-05 1.36D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-07 5.38D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-10 2.03D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.43D-13 4.67D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 389 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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32790 0.35850 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61899 0.63678 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77856 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12961 1.18740 Alpha virt. eigenvalues -- 1.18866 1.22329 1.23679 1.28179 1.29236 Alpha virt. eigenvalues -- 1.37841 1.37963 1.42826 1.44447 1.45100 Alpha virt. eigenvalues -- 1.48258 1.50279 1.51874 1.53106 1.62211 Alpha virt. eigenvalues -- 1.64710 1.66556 1.71388 1.73664 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85595 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98779 1.99393 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05746 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15874 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30436 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52543 2.54762 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69856 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75654 2.83403 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11854 3.14238 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27632 4.37383 4.41237 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67789 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 -0.00001 -0.00004 -0.00011 0.00015 2 2S 0.00006 -0.00007 -0.00010 -0.00016 0.00035 3 2PX 0.00005 -0.00001 -0.00009 -0.00013 0.00014 4 2PY 0.00001 -0.00001 -0.00007 -0.00005 -0.00002 5 2PZ -0.00005 -0.00002 0.00002 0.00021 -0.00029 6 3S -0.00052 0.00054 0.00078 -0.00016 -0.00023 7 3PX -0.00002 0.00012 0.00010 0.00062 -0.00159 8 3PY -0.00039 0.00000 0.00001 0.00020 -0.00098 9 3PZ 0.00060 -0.00007 -0.00057 -0.00026 0.00039 10 4XX 0.00005 -0.00001 -0.00006 -0.00007 0.00011 11 4YY 0.00002 -0.00001 -0.00005 -0.00011 0.00012 12 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 0.00017 13 4XY 0.00000 0.00001 -0.00003 -0.00001 -0.00006 14 4XZ -0.00003 0.00000 0.00003 -0.00001 0.00000 15 4YZ 0.00001 -0.00001 0.00002 0.00004 0.00004 16 2 C 1S -0.00002 0.00000 -0.00004 -0.00011 -0.00015 17 2S -0.00008 -0.00002 -0.00010 -0.00016 -0.00035 18 2PX -0.00004 0.00002 -0.00009 -0.00013 -0.00014 19 2PY 0.00001 0.00000 0.00007 0.00005 -0.00002 20 2PZ 0.00003 -0.00005 0.00002 0.00021 0.00029 21 3S 0.00074 0.00014 0.00078 -0.00016 0.00023 22 3PX 0.00009 0.00009 0.00010 0.00062 0.00159 23 3PY -0.00031 0.00023 -0.00001 -0.00020 -0.00098 24 3PZ -0.00052 0.00029 -0.00057 -0.00026 -0.00039 25 4XX -0.00004 0.00002 -0.00006 -0.00007 -0.00011 26 4YY -0.00002 0.00001 -0.00005 -0.00011 -0.00012 27 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 28 4XY -0.00001 0.00000 0.00003 0.00001 -0.00006 29 4XZ 0.00003 -0.00002 0.00003 -0.00001 0.00000 30 4YZ 0.00001 0.00000 -0.00002 -0.00004 0.00004 31 3 C 1S 0.00001 -0.00001 0.00006 -0.00006 -0.00021 32 2S 0.00010 -0.00012 0.00018 -0.00046 -0.00109 33 2PX -0.00001 0.00005 0.00003 -0.00004 0.00002 34 2PY 0.00000 0.00001 -0.00006 0.00007 0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 36 3S -0.00105 0.00094 -0.00118 0.00187 0.00514 37 3PX 0.00003 -0.00026 -0.00025 0.00102 0.00110 38 3PY 0.00049 -0.00042 0.00082 -0.00045 -0.00184 39 3PZ 0.00000 -0.00035 -0.00040 -0.00009 -0.00005 40 4XX -0.00002 0.00003 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 43 4XY -0.00001 0.00002 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 -0.00004 -0.00010 -0.00015 45 4YZ 0.00000 0.00002 0.00002 0.00003 0.00007 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00010 -0.00004 47 2S -0.00008 0.00010 -0.00008 -0.00017 -0.00011 48 2PX 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 49 2PY -0.00001 -0.00002 0.00005 0.00002 -0.00001 50 2PZ 0.00000 -0.00003 0.00001 0.00001 -0.00003 51 3S 0.00102 -0.00100 0.00029 0.00047 -0.00133 52 3PX 0.00046 -0.00038 0.00030 0.00004 -0.00070 53 3PY -0.00023 -0.00007 -0.00026 0.00012 0.00044 54 3PZ 0.00032 -0.00021 0.00022 -0.00007 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY -0.00001 0.00001 -0.00003 -0.00007 -0.00007 57 4ZZ -0.00002 0.00003 -0.00003 -0.00011 -0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00002 -0.00003 0.00002 -0.00002 -0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00007 61 5 C 1S 0.00002 0.00001 -0.00002 -0.00010 0.00004 62 2S 0.00012 0.00003 -0.00008 -0.00017 0.00011 63 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 64 2PY 0.00000 0.00002 -0.00005 -0.00002 -0.00001 65 2PZ -0.00002 -0.00002 0.00001 0.00001 0.00003 66 3S -0.00141 -0.00022 0.00029 0.00046 0.00133 67 3PX -0.00059 -0.00004 0.00030 0.00004 0.00070 68 3PY -0.00015 0.00019 0.00026 -0.00012 0.00044 69 3PZ -0.00038 0.00002 0.00022 -0.00007 0.00075 70 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 71 4YY 0.00001 0.00001 -0.00003 -0.00007 0.00007 72 4ZZ 0.00003 0.00001 -0.00003 -0.00011 0.00005 73 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 74 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 75 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00007 76 6 C 1S -0.00002 0.00000 0.00006 -0.00006 0.00021 77 2S -0.00015 -0.00004 0.00018 -0.00046 0.00109 78 2PX 0.00004 0.00004 0.00003 -0.00004 -0.00002 79 2PY 0.00000 -0.00001 0.00006 -0.00007 0.00013 80 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 81 3S 0.00140 0.00015 -0.00118 0.00188 -0.00514 82 3PX -0.00017 -0.00019 -0.00025 0.00102 -0.00110 83 3PY 0.00065 0.00006 -0.00082 0.00045 -0.00184 84 3PZ -0.00020 -0.00029 -0.00040 -0.00009 0.00005 85 4XX 0.00004 0.00001 0.00005 -0.00003 0.00008 86 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00029 87 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 88 4XY -0.00002 -0.00001 -0.00003 0.00008 -0.00014 89 4XZ 0.00002 0.00000 -0.00004 -0.00010 0.00015 90 4YZ -0.00001 -0.00002 -0.00002 -0.00003 0.00007 91 7 H 1S 0.00011 0.00000 -0.00008 -0.00003 0.00016 92 2S -0.00042 -0.00023 0.00006 -0.00040 0.00042 93 8 H 1S 0.00002 -0.00004 0.00002 0.00005 0.00012 94 2S 0.00016 -0.00010 0.00017 0.00052 0.00087 95 9 H 1S -0.00001 0.00002 -0.00001 -0.00009 -0.00010 96 2S -0.00010 0.00009 -0.00027 -0.00006 0.00002 97 10 H 1S 0.00001 0.00003 0.00003 0.00002 -0.00003 98 2S 0.00012 -0.00004 0.00014 -0.00020 -0.00037 99 11 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 100 2S -0.00012 0.00004 0.00014 -0.00020 0.00037 101 12 H 1S 0.00002 0.00001 -0.00001 -0.00009 0.00010 102 2S 0.00013 0.00001 -0.00027 -0.00006 -0.00003 103 13 H 1S -0.00004 -0.00002 0.00002 0.00005 -0.00012 104 2S -0.00019 0.00001 0.00017 0.00052 -0.00087 105 14 H 1S -0.00009 0.00007 -0.00008 -0.00003 -0.00016 106 2S 0.00020 -0.00043 0.00006 -0.00040 -0.00042 107 15 C 1S -0.00001 0.00001 -0.00014 0.70183 0.70271 108 2S -0.00005 0.00026 -0.00042 0.03469 0.03594 109 2PX -0.00015 0.00021 0.00001 0.00033 0.00027 110 2PY -0.00005 0.00014 0.00013 0.00018 -0.00017 111 2PZ -0.00010 0.00016 0.00001 0.00059 0.00072 112 3S 0.00112 -0.00185 0.00097 -0.00794 -0.02202 113 3PX 0.00078 -0.00070 0.00065 0.00011 -0.00052 114 3PY 0.00032 -0.00064 -0.00051 -0.00066 0.00572 115 3PZ 0.00070 -0.00057 0.00075 -0.00112 -0.00434 116 4XX -0.00009 0.00011 0.00006 -0.00636 -0.00607 117 4YY -0.00013 0.00004 -0.00004 -0.00638 -0.00572 118 4ZZ -0.00005 0.00005 -0.00005 -0.00631 -0.00596 119 4XY -0.00002 0.00009 -0.00004 0.00008 -0.00006 120 4XZ -0.00006 0.00007 0.00016 0.00016 0.00012 121 4YZ -0.00001 0.00008 0.00000 -0.00011 -0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.70233 -0.70221 123 2S 0.00019 0.00018 -0.00042 0.03472 -0.03591 124 2PX 0.00024 0.00008 0.00001 0.00033 -0.00027 125 2PY -0.00012 -0.00008 -0.00013 -0.00018 -0.00017 126 2PZ 0.00018 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0.00004 0.00013 -0.00870 0.00008 0.00000 147 4YY 0.00013 0.00042 -0.00878 -0.00001 0.00000 148 4ZZ 0.00003 0.00011 -0.00871 -0.00004 0.00000 149 4XY 0.00017 -0.00005 0.00000 0.00000 0.00000 150 4XZ 0.00004 0.00011 -0.00003 0.00022 0.00000 151 4YZ 0.00017 -0.00005 0.00000 0.00000 -0.00002 152 18 H 1S -0.00001 0.00013 0.00006 -0.00022 -0.00016 153 2S 0.00005 0.00011 0.00033 0.00145 0.00017 154 19 H 1S 0.00008 0.00010 0.00006 -0.00022 0.00016 155 2S 0.00002 0.00011 0.00033 0.00145 -0.00017 156 20 H 1S 0.00004 0.00011 -0.00008 -0.00011 0.00000 157 2S 0.00007 0.00021 0.00274 0.00000 0.00000 158 21 H 1S 0.00005 0.00017 -0.00018 -0.00010 0.00000 159 2S 0.00003 0.00011 0.00246 0.00002 0.00000 160 22 O 1S 0.88285 0.45394 -0.00008 -0.00005 0.00016 161 2S 0.02284 0.01182 -0.00007 -0.00002 0.00050 162 2PX -0.00018 -0.00009 -0.00008 0.00008 -0.00004 163 2PY 0.00077 0.00038 0.00000 0.00003 0.00003 164 2PZ -0.00013 -0.00005 -0.00006 0.00006 -0.00002 165 3S 0.01169 0.00582 0.00167 0.00070 -0.00466 166 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188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061508 0.339168 -0.035368 -0.030723 -0.021560 0.375301 2 C 0.339168 5.061511 0.375298 -0.021558 -0.030721 -0.035368 3 C -0.035368 0.375298 5.029725 0.511384 -0.044488 -0.023858 4 C -0.030723 -0.021558 0.511384 4.926728 0.551146 -0.044493 5 C -0.021560 -0.030721 -0.044488 0.551146 4.926683 0.511398 6 C 0.375301 -0.035368 -0.023858 -0.044493 0.511398 5.029717 7 H 0.352018 -0.030481 0.001752 0.000943 0.003918 -0.034007 8 H -0.032922 0.372525 -0.038345 -0.006112 0.002113 0.002049 9 H 0.005445 -0.050000 0.363140 -0.041430 0.007152 0.000206 10 H -0.000187 0.005456 -0.053713 0.368705 -0.050674 0.006254 11 H 0.005456 -0.000188 0.006254 -0.050675 0.368704 -0.053714 12 H -0.050002 0.005445 0.000206 0.007152 -0.041431 0.363141 13 H 0.372526 -0.032923 0.002049 0.002113 -0.006113 -0.038347 14 H -0.030480 0.352020 -0.034006 0.003918 0.000943 0.001753 15 C -0.018631 -0.009653 0.159114 -0.034457 -0.032997 -0.011947 16 C -0.009646 -0.018634 -0.011950 -0.033006 -0.034447 0.159103 17 C -0.000420 -0.000419 0.000315 -0.000148 -0.000148 0.000315 18 H 0.000292 0.001368 -0.031327 -0.006346 0.002520 0.001796 19 H 0.001367 0.000292 0.001796 0.002521 -0.006344 -0.031320 20 H 0.000555 0.000555 0.000908 -0.000070 -0.000070 0.000908 21 H 0.000098 0.000098 -0.000132 0.000013 0.000013 -0.000132 22 O -0.007168 0.001087 -0.000631 0.000993 0.001072 -0.021076 23 O 0.001087 -0.007171 -0.021075 0.001072 0.000993 -0.000631 7 8 9 10 11 12 1 C 0.352018 -0.032922 0.005445 -0.000187 0.005456 -0.050002 2 C -0.030481 0.372525 -0.050000 0.005456 -0.000188 0.005445 3 C 0.001752 -0.038345 0.363140 -0.053713 0.006254 0.000206 4 C 0.000943 -0.006112 -0.041430 0.368705 -0.050675 0.007152 5 C 0.003918 0.002113 0.007152 -0.050674 0.368704 -0.041431 6 C -0.034007 0.002049 0.000206 0.006254 -0.053714 0.363141 7 H 0.608718 0.004663 -0.000175 0.000016 -0.000192 -0.000702 8 H 0.004663 0.604318 -0.000810 -0.000043 0.000006 -0.000125 9 H -0.000175 -0.000810 0.610283 -0.007465 -0.000136 -0.000004 10 H 0.000016 -0.000043 -0.007465 0.622241 -0.007451 -0.000136 11 H -0.000192 0.000006 -0.000136 -0.007451 0.622244 -0.007466 12 H -0.000702 -0.000125 -0.000004 -0.000136 -0.007466 0.610284 13 H -0.040775 -0.013179 -0.000125 0.000006 -0.000043 -0.000811 14 H -0.014025 -0.040773 -0.000702 -0.000192 0.000016 -0.000175 15 C 0.001400 0.002674 -0.014282 0.001182 -0.000002 0.001869 16 C -0.012452 0.000377 0.001870 -0.000002 0.001182 -0.014275 17 C -0.000779 -0.000022 -0.000094 0.000000 0.000000 -0.000094 18 H -0.000069 -0.000098 -0.001371 0.000553 0.000003 -0.000049 19 H 0.000686 0.000006 -0.000049 0.000003 0.000553 -0.001370 20 H -0.001633 0.000046 0.000011 0.000000 0.000000 0.000011 21 H 0.000316 -0.000002 0.000001 0.000000 0.000000 0.000001 22 O 0.016356 -0.000035 -0.000023 0.000002 -0.000032 0.001400 23 O -0.000047 0.000097 0.001400 -0.000032 0.000002 -0.000023 13 14 15 16 17 18 1 C 0.372526 -0.030480 -0.018631 -0.009646 -0.000420 0.000292 2 C -0.032923 0.352020 -0.009653 -0.018634 -0.000419 0.001368 3 C 0.002049 -0.034006 0.159114 -0.011950 0.000315 -0.031327 4 C 0.002113 0.003918 -0.034457 -0.033006 -0.000148 -0.006346 5 C -0.006113 0.000943 -0.032997 -0.034447 -0.000148 0.002520 6 C -0.038347 0.001753 -0.011947 0.159103 0.000315 0.001796 7 H -0.040775 -0.014025 0.001400 -0.012452 -0.000779 -0.000069 8 H -0.013179 -0.040773 0.002674 0.000377 -0.000022 -0.000098 9 H -0.000125 -0.000702 -0.014282 0.001870 -0.000094 -0.001371 10 H 0.000006 -0.000192 0.001182 -0.000002 0.000000 0.000553 11 H -0.000043 0.000016 -0.000002 0.001182 0.000000 0.000003 12 H -0.000811 -0.000175 0.001869 -0.014275 -0.000094 -0.000049 13 H 0.604322 0.004663 0.000377 0.002674 -0.000022 0.000006 14 H 0.004663 0.608705 -0.012452 0.001400 -0.000780 0.000686 15 C 0.000377 -0.012452 4.956499 0.452998 -0.052129 0.382447 16 C 0.002674 0.001400 0.452998 4.956474 -0.052124 -0.039911 17 C -0.000022 -0.000780 -0.052129 -0.052124 4.680551 0.005572 18 H 0.000006 0.000686 0.382447 -0.039911 0.005572 0.551261 19 H -0.000098 -0.000069 -0.039913 0.382444 0.005572 -0.001043 20 H 0.000046 -0.001633 0.005198 0.005197 0.357228 -0.000368 21 H -0.000002 0.000316 0.003054 0.003054 0.364828 0.000111 22 O 0.000097 -0.000047 -0.032246 0.209165 0.246435 0.002415 23 O -0.000035 0.016358 0.209161 -0.032245 0.246437 -0.037955 19 20 21 22 23 1 C 0.001367 0.000555 0.000098 -0.007168 0.001087 2 C 0.000292 0.000555 0.000098 0.001087 -0.007171 3 C 0.001796 0.000908 -0.000132 -0.000631 -0.021075 4 C 0.002521 -0.000070 0.000013 0.000993 0.001072 5 C -0.006344 -0.000070 0.000013 0.001072 0.000993 6 C -0.031320 0.000908 -0.000132 -0.021076 -0.000631 7 H 0.000686 -0.001633 0.000316 0.016356 -0.000047 8 H 0.000006 0.000046 -0.000002 -0.000035 0.000097 9 H -0.000049 0.000011 0.000001 -0.000023 0.001400 10 H 0.000003 0.000000 0.000000 0.000002 -0.000032 11 H 0.000553 0.000000 0.000000 -0.000032 0.000002 12 H -0.001370 0.000011 0.000001 0.001400 -0.000023 13 H -0.000098 0.000046 -0.000002 0.000097 -0.000035 14 H -0.000069 -0.001633 0.000316 -0.000047 0.016358 15 C -0.039913 0.005198 0.003054 -0.032246 0.209161 16 C 0.382444 0.005197 0.003054 0.209165 -0.032245 17 C 0.005572 0.357228 0.364828 0.246435 0.246437 18 H -0.001043 -0.000368 0.000111 0.002415 -0.037955 19 H 0.551248 -0.000368 0.000111 -0.037952 0.002415 20 H -0.000368 0.641496 -0.062045 -0.047735 -0.047736 21 H 0.000111 -0.062045 0.610368 -0.037524 -0.037524 22 O -0.037952 -0.047735 -0.037524 8.238485 -0.040234 23 O 0.002415 -0.047736 -0.037524 -0.040234 8.238496 Mulliken charges: 1 1 C -0.277714 2 C -0.277707 3 C -0.157050 4 C -0.107671 5 C -0.107663 6 C -0.157048 7 H 0.144551 8 H 0.143592 9 H 0.127159 10 H 0.115476 11 H 0.115477 12 H 0.127153 13 H 0.143592 14 H 0.144557 15 C 0.082737 16 C 0.082755 17 C 0.199926 18 H 0.169506 19 H 0.169511 20 H 0.149495 21 H 0.154982 22 O -0.492805 23 O -0.492812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010430 2 C 0.010442 3 C -0.029891 4 C 0.007806 5 C 0.007815 6 C -0.029895 15 C 0.252243 16 C 0.252265 17 C 0.504403 22 O -0.492805 23 O -0.492812 APT charges: 1 1 C -0.861217 2 C -0.861213 3 C -0.592949 4 C -0.484315 5 C -0.484287 6 C -0.592975 7 H 0.334924 8 H 0.546161 9 H 0.460196 10 H 0.584552 11 H 0.584564 12 H 0.460217 13 H 0.546157 14 H 0.334927 15 C -0.365227 16 C -0.365199 17 C -0.539856 18 H 0.517993 19 H 0.517977 20 H 0.319938 21 H 0.630601 22 O -0.345481 23 O -0.345488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019865 2 C 0.019874 3 C -0.132754 4 C 0.100236 5 C 0.100277 6 C -0.132757 15 C 0.152766 16 C 0.152778 17 C 0.410683 22 O -0.345481 23 O -0.345488 Electronic spatial extent (au): = 1390.8438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3103 Y= 0.0000 Z= -0.2097 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8587 YY= -66.1588 ZZ= -61.7275 XY= 0.0002 XZ= 2.6010 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2771 YY= -1.5771 ZZ= 2.8542 XY= 0.0002 XZ= 2.6010 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8794 YYY= 0.0000 ZZZ= -2.9506 XYY= -5.2682 XXY= -0.0016 XXZ= 1.4970 XZZ= 3.9421 YZZ= 0.0001 YYZ= -5.0907 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5872 YYYY= -454.7197 ZZZZ= -407.1611 XXXY= 0.0003 XXXZ= 19.5292 YYYX= 0.0024 YYYZ= -0.0016 ZZZX= -0.3714 ZZZY= 0.0003 XXYY= -253.5487 XXZZ= -216.4306 YYZZ= -137.9524 XXYZ= 0.0000 YYXZ= 3.5029 ZZXY= -0.0002 N-N= 6.604911277279D+02 E-N=-2.486036241552D+03 KE= 4.958094716455D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026824 2 O -19.170430 29.026974 3 O -10.293254 15.889667 4 O -10.241236 15.882509 5 O -10.240709 15.893946 6 O -10.188199 15.891544 7 O -10.188174 15.884941 8 O -10.180509 15.882655 9 O -10.180312 15.889292 10 O -10.166793 15.876190 11 O -10.166281 15.886106 12 O -1.088071 2.283556 13 O -0.999383 2.767634 14 O -0.835080 1.394709 15 O -0.760559 1.677530 16 O -0.734135 1.497495 17 O -0.732310 1.513680 18 O -0.641316 1.900759 19 O -0.612375 1.610818 20 O -0.599427 1.542438 21 O -0.587121 1.401532 22 O -0.527544 1.247156 23 O -0.511451 1.103889 24 O -0.493559 1.049540 25 O -0.470951 1.359525 26 O -0.443154 1.027728 27 O -0.442929 1.608607 28 O -0.434991 1.690131 29 O -0.406475 1.392573 30 O -0.399567 1.219056 31 O -0.388387 1.811882 32 O -0.385877 1.223265 33 O -0.372174 1.422839 34 O -0.355791 1.385025 35 O -0.347158 2.473949 36 O -0.324462 1.482257 37 O -0.317522 1.405703 38 O -0.313655 1.774028 39 O -0.279437 1.502677 40 O -0.202588 1.352064 41 O -0.183876 1.752042 42 V 0.000721 1.510713 43 V 0.017755 1.637703 44 V 0.080533 0.954772 45 V 0.107050 1.041193 46 V 0.113916 1.991200 47 V 0.120987 0.961766 48 V 0.125966 1.514331 49 V 0.132784 1.334324 50 V 0.144508 1.273844 51 V 0.146386 1.254282 52 V 0.164471 1.925221 53 V 0.168394 1.646543 54 V 0.175845 1.299181 55 V 0.191584 1.262882 56 V 0.192286 1.997593 57 V 0.203076 1.233092 58 V 0.228771 1.228843 59 V 0.235372 1.167267 60 V 0.242941 1.427160 61 V 0.252971 1.464727 62 V 0.309582 1.689262 63 V 0.313850 1.508025 64 V 0.327896 1.919322 65 V 0.358497 2.545147 66 V 0.437475 1.981469 67 V 0.471549 1.808773 68 V 0.475912 1.813608 69 V 0.493248 1.677276 70 V 0.513319 2.067404 71 V 0.522675 1.954750 72 V 0.542357 2.476021 73 V 0.544419 1.920812 74 V 0.552828 1.951763 75 V 0.561826 2.277016 76 V 0.574670 2.142321 77 V 0.605494 2.269714 78 V 0.618993 1.980561 79 V 0.636777 1.989860 80 V 0.646222 2.490642 81 V 0.677815 2.473504 82 V 0.688272 2.500646 83 V 0.708617 2.479208 84 V 0.722639 2.481000 85 V 0.745063 2.569256 86 V 0.771350 2.526543 87 V 0.778565 2.228594 88 V 0.801054 2.668576 89 V 0.807651 2.458816 90 V 0.816149 2.575314 91 V 0.834042 2.514389 92 V 0.850861 2.703833 93 V 0.851674 2.261065 94 V 0.856991 2.778657 95 V 0.881762 2.806178 96 V 0.882711 2.626981 97 V 0.888652 2.727547 98 V 0.893906 2.460821 99 V 0.896014 2.577720 100 V 0.914004 2.683322 101 V 0.924721 2.584034 102 V 0.941924 2.582422 103 V 0.952607 2.695534 104 V 1.007913 2.239707 105 V 1.014827 2.432086 106 V 1.026736 2.835753 107 V 1.038014 2.336661 108 V 1.097702 3.176113 109 V 1.098679 2.941500 110 V 1.129614 2.461317 111 V 1.187399 2.701313 112 V 1.188660 3.037356 113 V 1.223288 2.411688 114 V 1.236790 2.496471 115 V 1.281789 2.619744 116 V 1.292359 2.575671 117 V 1.378413 2.658535 118 V 1.379630 2.833296 119 V 1.428262 2.612272 120 V 1.444473 2.590152 121 V 1.451002 2.632988 122 V 1.482578 2.611928 123 V 1.502787 2.854236 124 V 1.518739 2.815083 125 V 1.531063 2.760455 126 V 1.622110 2.793451 127 V 1.647105 2.765026 128 V 1.665565 2.877714 129 V 1.713880 2.911190 130 V 1.736638 2.905666 131 V 1.771960 2.929453 132 V 1.775584 3.074886 133 V 1.795625 3.099249 134 V 1.855950 3.224064 135 V 1.862778 3.107643 136 V 1.899398 3.317441 137 V 1.915600 3.229668 138 V 1.931429 3.860228 139 V 1.969215 3.391350 140 V 1.987794 3.402584 141 V 1.993935 3.617290 142 V 2.005371 3.415444 143 V 2.027553 3.666213 144 V 2.032405 3.533186 145 V 2.057459 3.452234 146 V 2.104197 3.471005 147 V 2.128642 3.540887 148 V 2.158735 3.709454 149 V 2.163805 3.695936 150 V 2.218035 3.479219 151 V 2.240132 3.497994 152 V 2.258256 3.596290 153 V 2.270195 3.522972 154 V 2.304357 3.965322 155 V 2.314270 3.629644 156 V 2.320754 3.612398 157 V 2.385420 3.744568 158 V 2.409831 3.825994 159 V 2.411501 3.714469 160 V 2.445115 3.898510 161 V 2.457692 3.856380 162 V 2.484091 3.901029 163 V 2.525434 3.951440 164 V 2.547623 4.030019 165 V 2.595629 4.300164 166 V 2.629206 4.422999 167 V 2.673309 4.227667 168 V 2.691277 4.250903 169 V 2.698565 4.367718 170 V 2.704136 4.335433 171 V 2.737007 4.261355 172 V 2.756540 4.301626 173 V 2.834031 4.415849 174 V 2.849200 4.641340 175 V 2.859952 4.635439 176 V 2.945394 4.770580 177 V 3.118537 4.888276 178 V 3.142380 4.867291 179 V 4.014551 10.856301 180 V 4.145377 10.684771 181 V 4.149618 10.153382 182 V 4.251749 10.325580 183 V 4.276322 10.302884 184 V 4.373827 10.564902 185 V 4.412373 10.414692 186 V 4.467999 10.422237 187 V 4.512069 10.458674 188 V 4.677893 10.784190 189 V 4.941002 11.865070 Total kinetic energy from orbitals= 4.958094716455D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.523 -0.001 175.148 1.192 -0.003 128.429 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 0.000894620 -0.008983001 0.012537355 2 6 0.000897316 0.008984228 0.012536653 3 6 0.019789818 -0.001100761 -0.007042732 4 6 -0.018754253 -0.018665082 0.000439447 5 6 -0.018762021 0.018675977 0.000425267 6 6 0.019794668 0.001091730 -0.007024227 7 1 -0.008482596 0.000239346 -0.003087506 8 1 0.004647005 -0.001710957 -0.004547232 9 1 -0.004472586 0.000260582 0.000207657 10 1 0.000352063 0.000822358 -0.002242162 11 1 0.000354684 -0.000821746 -0.002241970 12 1 -0.004468143 -0.000258466 0.000201481 13 1 0.004648167 0.001710788 -0.004547145 14 1 -0.008483957 -0.000239947 -0.003087219 15 6 0.001344569 0.021224273 0.022364104 16 6 0.001346142 -0.021231050 0.022369115 17 6 -0.021047522 0.000000846 -0.021553016 18 1 0.003592615 -0.005361376 -0.009560248 19 1 0.003594975 0.005362003 -0.009559679 20 1 0.007453533 -0.000000570 -0.001846707 21 1 0.000674219 0.000000259 0.008315353 22 8 0.007543549 0.017450214 -0.001528349 23 8 0.007543135 -0.017449648 -0.001528239 ------------------------------------------------------------------- Cartesian Forces: Max 0.022369115 RMS 0.010074999 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015319939 RMS 0.003644428 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16924 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28274 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35164 Eigenvalues --- 0.35183 0.36042 0.36145 0.38803 0.38926 Eigenvalues --- 0.40716 0.40996 0.43345 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D79 D83 1 0.55206 0.55205 0.18645 -0.18644 -0.13883 D86 R19 D73 D75 D35 1 0.13881 -0.13839 -0.11766 0.11766 0.11477 RFO step: Lambda0=4.427576111D-03 Lambda=-1.42251647D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191919 RMS(Int)= 0.00050440 Iteration 2 RMS(Cart)= 0.00052635 RMS(Int)= 0.00021447 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R2 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R3 2.09494 -0.00748 0.00000 -0.01618 -0.01603 2.07891 R4 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R5 2.84863 0.00304 0.00000 0.00835 0.00847 2.85710 R6 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R7 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R8 2.62800 0.01531 0.00000 -0.00360 -0.00385 2.62415 R9 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R10 4.05248 0.00080 0.00000 0.17511 0.17528 4.22775 R11 2.65758 -0.01365 0.00000 -0.00166 -0.00218 2.65540 R12 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R13 2.62796 0.01532 0.00000 -0.00358 -0.00382 2.62413 R14 2.05102 0.00172 0.00000 0.00359 0.00359 2.05460 R15 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R16 4.05271 0.00080 0.00000 0.17507 0.17523 4.22795 R17 4.29172 0.00202 0.00000 0.05765 0.05771 4.34943 R18 4.29200 0.00203 0.00000 0.05765 0.05771 4.34971 R19 2.64721 0.00406 0.00000 -0.01756 -0.01701 2.63020 R20 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R21 2.66901 -0.00857 0.00000 -0.02610 -0.02630 2.64271 R22 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R23 2.66900 -0.00857 0.00000 -0.02611 -0.02630 2.64269 R24 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 R25 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R26 2.74459 -0.01321 0.00000 -0.03749 -0.03753 2.70706 R27 2.74459 -0.01322 0.00000 -0.03748 -0.03753 2.70705 A1 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A2 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A3 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A4 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92198 A5 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A6 1.84594 -0.00035 0.00000 -0.00170 -0.00182 1.84411 A7 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96755 A8 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A9 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A10 1.88377 0.00038 0.00000 -0.00510 -0.00514 1.87863 A11 1.91819 -0.00015 0.00000 0.00339 0.00378 1.92197 A12 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A13 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A14 2.00371 0.00024 0.00000 0.01004 0.00999 2.01371 A15 1.69715 -0.00309 0.00000 -0.03399 -0.03406 1.66309 A16 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A17 1.66901 0.00669 0.00000 0.03131 0.03108 1.70010 A18 1.71079 0.00004 0.00000 0.00506 0.00556 1.71635 A19 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A20 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A21 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A22 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A23 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A24 2.11455 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A25 2.09766 -0.00051 0.00000 0.00063 0.00113 2.09878 A26 2.00367 0.00024 0.00000 0.01006 0.01001 2.01368 A27 1.69712 -0.00309 0.00000 -0.03398 -0.03405 1.66307 A28 2.10638 -0.00134 0.00000 -0.01238 -0.01280 2.09358 A29 1.66896 0.00669 0.00000 0.03131 0.03108 1.70005 A30 1.71091 0.00004 0.00000 0.00502 0.00552 1.71643 A31 2.14664 -0.00067 0.00000 0.00472 0.00486 2.15149 A32 2.14654 -0.00067 0.00000 0.00472 0.00485 2.15140 A33 1.88090 -0.00063 0.00000 -0.00868 -0.00863 1.87227 A34 1.53294 0.00303 0.00000 0.00498 0.00431 1.53725 A35 1.79121 0.00538 0.00000 0.01996 0.01980 1.81101 A36 2.30115 -0.00510 0.00000 -0.03760 -0.03739 2.26376 A37 1.90599 -0.00242 0.00000 -0.00155 -0.00170 1.90428 A38 1.94097 0.00391 0.00000 0.03388 0.03378 1.97475 A39 1.88087 -0.00063 0.00000 -0.00868 -0.00863 1.87225 A40 1.53286 0.00303 0.00000 0.00499 0.00433 1.53719 A41 1.79115 0.00538 0.00000 0.01997 0.01981 1.81097 A42 2.30119 -0.00510 0.00000 -0.03761 -0.03741 2.26378 A43 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A44 1.94100 0.00391 0.00000 0.03388 0.03378 1.97478 A45 2.02283 -0.00536 0.00000 -0.05676 -0.05656 1.96628 A46 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90545 A47 1.89787 -0.00031 0.00000 0.00782 0.00759 1.90545 A48 1.88854 0.00115 0.00000 0.01768 0.01732 1.90587 A49 1.88856 0.00115 0.00000 0.01768 0.01732 1.90587 A50 1.86180 0.00452 0.00000 0.01074 0.01080 1.87259 A51 1.07247 -0.00008 0.00000 -0.00572 -0.00591 1.06656 A52 1.81218 -0.00011 0.00000 -0.00101 -0.00103 1.81115 A53 1.81211 -0.00011 0.00000 -0.00101 -0.00103 1.81108 A54 1.87451 0.00011 0.00000 -0.00452 -0.00452 1.86999 A55 1.87451 0.00011 0.00000 -0.00452 -0.00452 1.87000 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D2 2.09889 -0.00001 0.00000 -0.00938 -0.00943 2.08946 D3 -2.15619 0.00034 0.00000 -0.00920 -0.00936 -2.16555 D4 2.15613 -0.00034 0.00000 0.00921 0.00936 2.16549 D5 -2.02812 -0.00035 0.00000 -0.00018 -0.00008 -2.02819 D6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D7 -2.09896 0.00001 0.00000 0.00938 0.00943 -2.08953 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D9 2.02808 0.00035 0.00000 0.00017 0.00007 2.02815 D10 -0.58680 -0.00322 0.00000 0.01122 0.01104 -0.57576 D11 2.95953 0.00120 0.00000 0.01838 0.01823 2.97776 D12 1.17330 0.00265 0.00000 0.02742 0.02699 1.20029 D13 -2.74958 -0.00349 0.00000 -0.00007 -0.00008 -2.74966 D14 0.79675 0.00093 0.00000 0.00709 0.00711 0.80386 D15 -0.98948 0.00238 0.00000 0.01613 0.01587 -0.97361 D16 1.52841 -0.00320 0.00000 0.00296 0.00293 1.53134 D17 -1.20845 0.00122 0.00000 0.01012 0.01012 -1.19833 D18 -2.99467 0.00267 0.00000 0.01916 0.01888 -2.97579 D19 -0.46338 0.00052 0.00000 0.01905 0.01931 -0.44408 D20 1.72177 -0.00041 0.00000 0.02539 0.02541 1.74719 D21 -2.53229 -0.00023 0.00000 0.02017 0.02027 -2.51203 D22 0.58685 0.00322 0.00000 -0.01122 -0.01104 0.57582 D23 -2.95944 -0.00120 0.00000 -0.01840 -0.01825 -2.97769 D24 -1.17332 -0.00265 0.00000 -0.02741 -0.02698 -1.20031 D25 -1.52837 0.00320 0.00000 -0.00296 -0.00292 -1.53129 D26 1.20852 -0.00123 0.00000 -0.01014 -0.01014 1.19839 D27 2.99464 -0.00267 0.00000 -0.01915 -0.01887 2.97577 D28 2.74961 0.00349 0.00000 0.00008 0.00009 2.74970 D29 -0.79668 -0.00094 0.00000 -0.00710 -0.00712 -0.80381 D30 0.98943 -0.00238 0.00000 -0.01611 -0.01586 0.97357 D31 0.46334 -0.00052 0.00000 -0.01904 -0.01930 0.44404 D32 -1.72177 0.00041 0.00000 -0.02540 -0.02542 -1.74719 D33 2.53227 0.00023 0.00000 -0.02017 -0.02026 2.51201 D34 -0.61601 -0.00369 0.00000 0.00945 0.00927 -0.60674 D35 2.69906 -0.00134 0.00000 0.04100 0.04099 2.74005 D36 2.95420 0.00062 0.00000 0.01163 0.01134 2.96553 D37 -0.01392 0.00297 0.00000 0.04319 0.04306 0.02914 D38 1.16004 -0.00334 0.00000 -0.01121 -0.01151 1.14853 D39 -1.80808 -0.00098 0.00000 0.02035 0.02021 -1.78787 D40 1.10295 0.00276 0.00000 0.01805 0.01765 1.12061 D41 -2.84945 -0.00168 0.00000 -0.02273 -0.02294 -2.87239 D42 -0.90767 0.00326 0.00000 0.01407 0.01399 -0.89369 D43 -1.01683 0.00249 0.00000 0.01742 0.01717 -0.99967 D44 1.31395 -0.00195 0.00000 -0.02336 -0.02342 1.29053 D45 -3.02746 0.00299 0.00000 0.01345 0.01350 -3.01396 D46 3.13489 0.00233 0.00000 0.02199 0.02167 -3.12662 D47 -0.81751 -0.00211 0.00000 -0.01879 -0.01892 -0.83643 D48 1.12427 0.00283 0.00000 0.01801 0.01801 1.14227 D49 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D50 -2.96997 0.00234 0.00000 0.03190 0.03216 -2.93781 D51 2.96990 -0.00233 0.00000 -0.03187 -0.03214 2.93776 D52 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D53 0.61602 0.00369 0.00000 -0.00946 -0.00928 0.60674 D54 -2.95424 -0.00061 0.00000 -0.01161 -0.01132 -2.96556 D55 -1.15996 0.00334 0.00000 0.01118 0.01149 -1.14848 D56 -2.69904 0.00133 0.00000 -0.04102 -0.04100 -2.74003 D57 0.01389 -0.00297 0.00000 -0.04317 -0.04304 -0.02915 D58 1.80817 0.00098 0.00000 -0.02037 -0.02023 1.78794 D59 -1.10282 -0.00276 0.00000 -0.01806 -0.01767 -1.12049 D60 2.84958 0.00168 0.00000 0.02272 0.02293 2.87251 D61 0.90779 -0.00326 0.00000 -0.01409 -0.01400 0.89379 D62 1.01696 -0.00249 0.00000 -0.01744 -0.01719 0.99978 D63 -1.31382 0.00195 0.00000 0.02335 0.02341 -1.29041 D64 3.02757 -0.00299 0.00000 -0.01346 -0.01352 3.01406 D65 -3.13473 -0.00234 0.00000 -0.02201 -0.02170 3.12675 D66 0.81767 0.00210 0.00000 0.01877 0.01889 0.83656 D67 -1.12412 -0.00284 0.00000 -0.01804 -0.01803 -1.14215 D68 0.50835 -0.00079 0.00000 -0.02371 -0.02384 0.48451 D69 -1.20921 -0.00071 0.00000 -0.02210 -0.02220 -1.23140 D70 -0.50833 0.00079 0.00000 0.02370 0.02384 -0.48449 D71 1.20935 0.00071 0.00000 0.02209 0.02219 1.23154 D72 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D73 1.80641 0.00098 0.00000 -0.02190 -0.02159 1.78481 D74 -1.93343 -0.00478 0.00000 -0.01814 -0.01789 -1.95132 D75 -1.80667 -0.00098 0.00000 0.02195 0.02164 -1.78503 D76 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D77 2.54316 -0.00576 0.00000 0.00380 0.00374 2.54690 D78 1.93336 0.00478 0.00000 0.01814 0.01789 1.95125 D79 -2.54335 0.00576 0.00000 -0.00377 -0.00371 -2.54706 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 1.95623 0.00009 0.00000 -0.01348 -0.01345 1.94278 D82 -0.03614 -0.00082 0.00000 -0.01265 -0.01256 -0.04871 D83 -2.71080 0.00651 0.00000 0.00814 0.00839 -2.70241 D84 -1.95618 -0.00009 0.00000 0.01348 0.01345 -1.94273 D85 0.03614 0.00082 0.00000 0.01266 0.01257 0.04871 D86 2.71095 -0.00651 0.00000 -0.00816 -0.00841 2.70254 D87 -2.58756 -0.00006 0.00000 -0.00313 -0.00323 -2.59079 D88 2.58748 0.00006 0.00000 0.00313 0.00323 2.59071 D89 -0.45641 -0.00257 0.00000 -0.01373 -0.01388 -0.47028 D90 -1.56455 -0.00246 0.00000 -0.00746 -0.00742 -1.57197 D91 1.56446 0.00246 0.00000 0.00747 0.00742 1.57188 D92 0.45632 0.00257 0.00000 0.01373 0.01388 0.47019 D93 1.98684 0.00038 0.00000 -0.00157 -0.00166 1.98517 D94 -2.08562 -0.00575 0.00000 -0.05534 -0.05566 -2.14128 D95 -0.05718 -0.00152 0.00000 -0.02048 -0.02051 -0.07769 D96 -1.98684 -0.00038 0.00000 0.00157 0.00167 -1.98518 D97 2.08562 0.00575 0.00000 0.05534 0.05566 2.14127 D98 0.05718 0.00152 0.00000 0.02047 0.02051 0.07769 Item Value Threshold Converged? Maximum Force 0.015320 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121773 0.001800 NO RMS Displacement 0.031922 0.001200 NO Predicted change in Energy=-4.924317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709985 -0.775898 1.435836 2 6 0 -0.709987 0.776019 1.435782 3 6 0 -1.135151 1.360218 0.107691 4 6 0 -2.072495 0.702569 -0.677936 5 6 0 -2.072520 -0.702606 -0.677865 6 6 0 -1.135197 -1.360207 0.107809 7 1 0 0.275706 -1.170026 1.724492 8 1 0 -1.412900 1.142091 2.202094 9 1 0 -0.999105 2.436015 0.005988 10 1 0 -2.656665 1.246375 -1.416265 11 1 0 -2.656734 -1.246464 -1.416123 12 1 0 -0.999200 -2.436024 0.006236 13 1 0 -1.412877 -1.141912 2.202196 14 1 0 0.275700 1.170164 1.724429 15 6 0 0.689518 0.695926 -1.003388 16 6 0 0.689509 -0.695917 -1.003418 17 6 0 2.384109 -0.000051 0.350397 18 1 0 0.419243 1.382947 -1.785371 19 1 0 0.419111 -1.382920 -1.785372 20 1 0 2.236877 -0.000077 1.437287 21 1 0 3.445348 -0.000059 0.067133 22 8 0 1.746762 -1.153731 -0.210768 23 8 0 1.746787 1.153670 -0.210705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551917 0.000000 3 C 2.551024 1.511912 0.000000 4 C 2.917247 2.515875 1.388642 0.000000 5 C 2.515870 2.917247 2.398124 1.405175 0.000000 6 C 1.511912 2.551034 2.720425 2.398118 1.388631 7 H 1.100112 2.200463 3.317634 3.846079 3.391749 8 H 2.181724 1.102419 2.123969 2.987108 3.483126 9 H 3.527668 2.209861 1.089125 2.150524 3.386860 10 H 4.001704 3.484962 2.156480 1.087248 2.164483 11 H 3.484958 4.001702 3.381126 2.164482 1.087250 12 H 2.209846 3.527672 3.800030 3.386860 2.150523 13 H 1.102421 2.181721 3.274864 3.483155 2.987117 14 H 2.200459 1.100112 2.154173 3.391758 3.846091 15 C 3.174065 2.813286 2.237230 2.781129 3.112991 16 C 2.813351 3.174096 2.965070 3.112936 2.781157 17 C 3.369501 3.369537 3.780797 4.627360 4.627358 18 H 4.038805 3.466893 2.449560 2.810353 3.432926 19 H 3.466918 4.038776 3.677530 3.432751 2.810271 20 H 3.047277 3.047349 3.871537 4.851656 4.851630 21 H 4.443205 4.443232 4.778386 5.612077 5.612082 22 O 2.981555 3.531384 3.837548 4.272098 3.874094 23 O 3.531297 2.981490 2.906821 3.874108 4.272131 6 7 8 9 10 6 C 0.000000 7 H 2.154177 0.000000 8 H 3.274850 2.902651 0.000000 9 H 3.800026 4.193082 2.582314 0.000000 10 H 3.381115 4.929721 3.827577 2.487077 0.000000 11 H 2.156474 4.297500 4.510411 4.281447 2.492839 12 H 1.089126 2.486069 4.218512 4.872040 4.281444 13 H 2.123962 1.755080 2.284003 4.218543 4.510453 14 H 3.317660 2.340190 1.755085 2.486070 4.297503 15 C 2.965135 3.330817 3.859318 2.626442 3.416197 16 C 2.237333 2.799554 4.251318 3.698556 3.890993 17 C 3.780792 2.775310 4.376134 4.183201 5.484895 18 H 3.677677 4.342512 4.394842 2.515876 3.100984 19 H 2.449597 3.519238 5.062789 4.450233 4.063229 20 H 3.871479 2.301621 3.900045 4.295898 5.800272 21 H 4.778394 3.763282 5.428180 5.068664 6.402237 22 O 2.906856 2.430946 4.590878 4.524715 5.157897 23 O 3.837559 3.362831 3.975595 3.038304 4.566438 11 12 13 14 15 11 H 0.000000 12 H 2.487082 0.000000 13 H 3.827576 2.582265 0.000000 14 H 4.929738 4.193107 2.902628 0.000000 15 C 3.891096 3.698678 4.251292 2.799487 0.000000 16 C 3.416251 2.626616 3.859391 3.330862 1.391843 17 C 5.484909 4.183204 4.376084 2.775384 2.277883 18 H 4.063468 4.450435 5.062832 3.519173 1.075428 19 H 3.100933 2.516047 4.394880 4.342523 2.237459 20 H 5.800246 4.295805 3.899946 2.301767 2.972479 21 H 6.402263 5.068693 5.428138 3.763339 3.037270 22 O 4.566427 3.038367 3.975658 3.362959 2.273156 23 O 5.157972 4.524756 4.590781 2.430867 1.398461 16 17 18 19 20 16 C 0.000000 17 C 2.277875 0.000000 18 H 2.237447 3.214791 0.000000 19 H 1.075426 3.214818 2.765867 0.000000 20 H 2.972471 1.096817 3.949946 3.949944 0.000000 21 H 3.037260 1.098393 3.808122 3.808175 1.826944 22 O 1.398453 1.432513 3.267478 2.072333 2.070558 23 O 2.273148 1.432510 2.072321 3.267505 2.070555 21 22 23 21 H 0.000000 22 O 2.072048 0.000000 23 O 2.072051 2.307400 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 -0.736053 -0.775909 1.424842 2 6 0 -0.736065 0.776008 1.424795 3 6 0 -1.142069 1.360210 0.090724 4 6 0 -2.068001 0.702559 -0.708320 5 6 0 -2.068017 -0.702617 -0.708255 6 6 0 -1.142098 -1.360215 0.090829 7 1 0 0.245383 -1.170031 1.727657 8 1 0 -1.449940 1.142072 2.180909 9 1 0 -1.004580 2.436009 -0.009006 10 1 0 -2.641485 1.246364 -1.454980 11 1 0 -2.641538 -1.246475 -1.454850 12 1 0 -1.004645 -2.436031 -0.008781 13 1 0 -1.449903 -1.141931 2.181002 14 1 0 0.245362 1.170158 1.727604 15 6 0 0.698411 0.695936 -0.993974 16 6 0 0.698413 -0.695907 -0.994011 17 6 0 2.373342 -0.000035 0.384063 18 1 0 0.439417 1.382958 -1.779765 19 1 0 0.439304 -1.382908 -1.779780 20 1 0 2.210478 -0.000067 1.468721 21 1 0 3.438549 -0.000034 0.116107 22 8 0 1.744148 -1.153717 -0.186224 23 8 0 1.744156 1.153684 -0.186151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063115 1.0592180 0.9899731 Standard basis: 6-31G(d) (6D, 7F) 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 656.2999342022 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= 8.95D-04 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= 0.999981 -0.000002 0.006234 -0.000003 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.486812196 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205067 -0.002875967 0.004854895 2 6 -0.000203938 0.002876347 0.004854390 3 6 0.008637607 -0.000587988 -0.003675562 4 6 -0.008255557 -0.006041511 0.001199495 5 6 -0.008257842 0.006045562 0.001194804 6 6 0.008637758 0.000585370 -0.003668142 7 1 -0.003323975 -0.000540730 -0.001798675 8 1 0.001506045 -0.000581859 -0.001408281 9 1 -0.002391412 0.000227738 0.000485416 10 1 0.000581301 0.000240265 -0.001145500 11 1 0.000582636 -0.000240131 -0.001145762 12 1 -0.002389043 -0.000226686 0.000481812 13 1 0.001506528 0.000581805 -0.001408102 14 1 -0.003324431 0.000540443 -0.001798177 15 6 -0.000815087 0.009552047 0.009115953 16 6 -0.000816621 -0.009555217 0.009119467 17 6 -0.007249245 0.000000220 -0.007833100 18 1 0.001633876 -0.002789202 -0.004251658 19 1 0.001636176 0.002789088 -0.004251689 20 1 0.003957005 -0.000000176 0.000138016 21 1 0.000424765 0.000000100 0.003740541 22 8 0.004064382 0.005745383 -0.001400046 23 8 0.004064139 -0.005744900 -0.001400096 ------------------------------------------------------------------- Cartesian Forces: Max 0.009555217 RMS 0.004101209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005753153 RMS 0.001408652 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18900 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32081 0.33289 0.33984 0.35164 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40713 0.40995 0.43289 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D79 D83 1 0.55578 0.55577 0.18267 -0.18266 -0.14312 D86 R19 D73 D75 D35 1 0.14311 -0.13455 -0.11439 0.11439 0.11014 RFO step: Lambda0=7.653583315D-04 Lambda=-3.69025922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752777 RMS(Int)= 0.00035363 Iteration 2 RMS(Cart)= 0.00034744 RMS(Int)= 0.00016674 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R2 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R3 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R4 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R5 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R6 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R7 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R8 2.62415 0.00575 0.00000 -0.00475 -0.00488 2.61927 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 4.22775 0.00084 0.00000 0.12835 0.12848 4.35623 R11 2.65540 -0.00454 0.00000 0.00383 0.00356 2.65895 R12 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R13 2.62413 0.00575 0.00000 -0.00474 -0.00487 2.61927 R14 2.05460 0.00058 0.00000 0.00191 0.00191 2.05651 R15 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R16 4.22795 0.00084 0.00000 0.12824 0.12838 4.35632 R17 4.34943 0.00153 0.00000 0.07389 0.07389 4.42332 R18 4.34971 0.00153 0.00000 0.07384 0.07384 4.42354 R19 2.63020 0.00241 0.00000 -0.00817 -0.00774 2.62246 R20 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R21 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63126 R22 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R23 2.64269 -0.00220 0.00000 -0.01145 -0.01144 2.63125 R24 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R25 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R26 2.70706 -0.00402 0.00000 -0.01495 -0.01507 2.69199 R27 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69199 A1 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A2 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A3 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A4 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A5 1.87862 0.00009 0.00000 -0.00032 -0.00036 1.87826 A6 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A7 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A8 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A9 1.93721 0.00030 0.00000 0.01026 0.01012 1.94733 A10 1.87863 0.00009 0.00000 -0.00033 -0.00037 1.87826 A11 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A12 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A13 2.09878 -0.00030 0.00000 0.00094 0.00118 2.09995 A14 2.01371 0.00020 0.00000 0.00481 0.00491 2.01861 A15 1.66309 -0.00130 0.00000 -0.02536 -0.02532 1.63778 A16 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A17 1.70010 0.00292 0.00000 0.02260 0.02248 1.72257 A18 1.71635 0.00018 0.00000 0.01640 0.01663 1.73297 A19 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A20 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A21 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A22 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A23 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A24 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A25 2.09878 -0.00030 0.00000 0.00094 0.00117 2.09996 A26 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A27 1.66307 -0.00130 0.00000 -0.02535 -0.02531 1.63777 A28 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A29 1.70005 0.00292 0.00000 0.02262 0.02250 1.72254 A30 1.71643 0.00018 0.00000 0.01635 0.01658 1.73301 A31 2.15149 0.00000 0.00000 0.00511 0.00493 2.15642 A32 2.15140 0.00000 0.00000 0.00512 0.00494 2.15634 A33 1.87227 -0.00033 0.00000 -0.00654 -0.00652 1.86576 A34 1.53725 0.00144 0.00000 0.00831 0.00781 1.54506 A35 1.81101 0.00234 0.00000 0.03138 0.03131 1.84232 A36 2.26376 -0.00235 0.00000 -0.03651 -0.03633 2.22743 A37 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A38 1.97475 0.00161 0.00000 0.02147 0.02098 1.99573 A39 1.87225 -0.00033 0.00000 -0.00652 -0.00650 1.86575 A40 1.53719 0.00144 0.00000 0.00835 0.00786 1.54505 A41 1.81097 0.00234 0.00000 0.03140 0.03133 1.84229 A42 2.26378 -0.00235 0.00000 -0.03653 -0.03635 2.22743 A43 1.90430 -0.00096 0.00000 -0.00064 -0.00088 1.90342 A44 1.97478 0.00161 0.00000 0.02145 0.02096 1.99574 A45 1.96628 -0.00221 0.00000 -0.04332 -0.04329 1.92299 A46 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91640 A47 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A48 1.90587 0.00048 0.00000 0.01019 0.01011 1.91597 A49 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A50 1.87259 0.00166 0.00000 0.00327 0.00293 1.87553 A51 1.06656 -0.00019 0.00000 -0.00782 -0.00790 1.05866 A52 1.81115 -0.00015 0.00000 -0.00279 -0.00278 1.80837 A53 1.81108 -0.00015 0.00000 -0.00277 -0.00276 1.80832 A54 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86683 A55 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D2 2.08946 -0.00004 0.00000 -0.00208 -0.00213 2.08734 D3 -2.16555 0.00007 0.00000 0.00201 0.00192 -2.16363 D4 2.16549 -0.00007 0.00000 -0.00199 -0.00191 2.16358 D5 -2.02819 -0.00011 0.00000 -0.00409 -0.00404 -2.03224 D6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D7 -2.08953 0.00004 0.00000 0.00209 0.00214 -2.08739 D8 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D9 2.02815 0.00011 0.00000 0.00409 0.00404 2.03219 D10 -0.57576 -0.00147 0.00000 0.00837 0.00825 -0.56751 D11 2.97776 0.00069 0.00000 0.02616 0.02615 3.00391 D12 1.20029 0.00110 0.00000 0.01963 0.01941 1.21970 D13 -2.74966 -0.00157 0.00000 0.00068 0.00070 -2.74896 D14 0.80386 0.00059 0.00000 0.01848 0.01860 0.82246 D15 -0.97361 0.00100 0.00000 0.01194 0.01186 -0.96175 D16 1.53134 -0.00147 0.00000 0.00517 0.00512 1.53646 D17 -1.19833 0.00070 0.00000 0.02296 0.02302 -1.17531 D18 -2.97579 0.00111 0.00000 0.01642 0.01628 -2.95951 D19 -0.44408 0.00046 0.00000 0.02551 0.02574 -0.41833 D20 1.74719 0.00017 0.00000 0.02734 0.02738 1.77456 D21 -2.51203 0.00020 0.00000 0.02312 0.02323 -2.48880 D22 0.57582 0.00147 0.00000 -0.00838 -0.00826 0.56755 D23 -2.97769 -0.00069 0.00000 -0.02619 -0.02618 -3.00387 D24 -1.20031 -0.00110 0.00000 -0.01961 -0.01939 -1.21970 D25 -1.53129 0.00147 0.00000 -0.00517 -0.00512 -1.53642 D26 1.19839 -0.00070 0.00000 -0.02298 -0.02304 1.17535 D27 2.97577 -0.00111 0.00000 -0.01640 -0.01625 2.95952 D28 2.74970 0.00157 0.00000 -0.00068 -0.00070 2.74900 D29 -0.80381 -0.00059 0.00000 -0.01849 -0.01862 -0.82242 D30 0.97357 -0.00100 0.00000 -0.01191 -0.01183 0.96174 D31 0.44404 -0.00046 0.00000 -0.02550 -0.02572 0.41832 D32 -1.74719 -0.00017 0.00000 -0.02734 -0.02737 -1.77457 D33 2.51201 -0.00020 0.00000 -0.02310 -0.02321 2.48879 D34 -0.60674 -0.00163 0.00000 0.00763 0.00750 -0.59924 D35 2.74005 -0.00045 0.00000 0.04459 0.04457 2.78462 D36 2.96553 0.00042 0.00000 0.02221 0.02193 2.98746 D37 0.02914 0.00160 0.00000 0.05918 0.05900 0.08813 D38 1.14853 -0.00144 0.00000 -0.00817 -0.00829 1.14024 D39 -1.78787 -0.00026 0.00000 0.02879 0.02878 -1.75909 D40 1.12061 0.00101 0.00000 0.01165 0.01142 1.13202 D41 -2.87239 -0.00103 0.00000 -0.02577 -0.02592 -2.89830 D42 -0.89369 0.00115 0.00000 0.00065 0.00063 -0.89305 D43 -0.99967 0.00104 0.00000 0.01174 0.01160 -0.98807 D44 1.29053 -0.00100 0.00000 -0.02569 -0.02574 1.26479 D45 -3.01396 0.00118 0.00000 0.00073 0.00081 -3.01314 D46 -3.12662 0.00097 0.00000 0.01415 0.01382 -3.11280 D47 -0.83643 -0.00107 0.00000 -0.02327 -0.02351 -0.85994 D48 1.14227 0.00111 0.00000 0.00315 0.00304 1.14531 D49 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D50 -2.93781 0.00118 0.00000 0.03711 0.03727 -2.90053 D51 2.93776 -0.00118 0.00000 -0.03709 -0.03725 2.90051 D52 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D53 0.60674 0.00163 0.00000 -0.00763 -0.00751 0.59923 D54 -2.96556 -0.00042 0.00000 -0.02220 -0.02191 -2.98747 D55 -1.14848 0.00144 0.00000 0.00814 0.00826 -1.14022 D56 -2.74003 0.00045 0.00000 -0.04460 -0.04459 -2.78462 D57 -0.02915 -0.00160 0.00000 -0.05917 -0.05899 -0.08813 D58 1.78794 0.00026 0.00000 -0.02883 -0.02882 1.75912 D59 -1.12049 -0.00101 0.00000 -0.01170 -0.01146 -1.13195 D60 2.87251 0.00103 0.00000 0.02573 0.02587 2.89838 D61 0.89379 -0.00115 0.00000 -0.00069 -0.00067 0.89312 D62 0.99978 -0.00104 0.00000 -0.01178 -0.01164 0.98814 D63 -1.29041 0.00100 0.00000 0.02565 0.02570 -1.26472 D64 3.01406 -0.00118 0.00000 -0.00077 -0.00085 3.01321 D65 3.12675 -0.00097 0.00000 -0.01421 -0.01388 3.11288 D66 0.83656 0.00107 0.00000 0.02322 0.02346 0.86002 D67 -1.14215 -0.00111 0.00000 -0.00320 -0.00309 -1.14524 D68 0.48451 -0.00060 0.00000 -0.03151 -0.03150 0.45301 D69 -1.23140 -0.00048 0.00000 -0.02847 -0.02846 -1.25987 D70 -0.48449 0.00060 0.00000 0.03150 0.03149 -0.45300 D71 1.23154 0.00048 0.00000 0.02842 0.02842 1.25996 D72 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D73 1.78481 0.00053 0.00000 -0.01254 -0.01251 1.77231 D74 -1.95132 -0.00209 0.00000 -0.03284 -0.03266 -1.98398 D75 -1.78503 -0.00053 0.00000 0.01266 0.01263 -1.77241 D76 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00006 D77 2.54690 -0.00262 0.00000 -0.02020 -0.02006 2.52684 D78 1.95125 0.00209 0.00000 0.03285 0.03267 1.98392 D79 -2.54706 0.00262 0.00000 0.02029 0.02014 -2.52691 D80 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D81 1.94278 -0.00021 0.00000 -0.01922 -0.01914 1.92364 D82 -0.04871 -0.00057 0.00000 -0.02685 -0.02687 -0.07557 D83 -2.70241 0.00289 0.00000 0.00995 0.01047 -2.69194 D84 -1.94273 0.00021 0.00000 0.01920 0.01913 -1.92360 D85 0.04871 0.00057 0.00000 0.02686 0.02688 0.07559 D86 2.70254 -0.00289 0.00000 -0.01002 -0.01054 2.69200 D87 -2.59079 -0.00012 0.00000 -0.00448 -0.00451 -2.59530 D88 2.59071 0.00012 0.00000 0.00450 0.00453 2.59524 D89 -0.47028 -0.00106 0.00000 -0.01263 -0.01267 -0.48295 D90 -1.57197 -0.00082 0.00000 -0.00365 -0.00362 -1.57559 D91 1.57188 0.00082 0.00000 0.00367 0.00365 1.57552 D92 0.47019 0.00106 0.00000 0.01265 0.01269 0.48288 D93 1.98517 -0.00028 0.00000 -0.02241 -0.02243 1.96274 D94 -2.14128 -0.00278 0.00000 -0.06253 -0.06259 -2.20387 D95 -0.07769 -0.00102 0.00000 -0.04308 -0.04325 -0.12094 D96 -1.98518 0.00028 0.00000 0.02241 0.02243 -1.96275 D97 2.14127 0.00278 0.00000 0.06252 0.06259 2.20386 D98 0.07769 0.00102 0.00000 0.04307 0.04324 0.12093 Item Value Threshold Converged? Maximum Force 0.005753 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117865 0.001800 NO RMS Displacement 0.027486 0.001200 NO Predicted change in Energy=-1.625490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721205 -0.779068 1.438143 2 6 0 -0.721205 0.779187 1.438091 3 6 0 -1.169991 1.364013 0.114963 4 6 0 -2.111563 0.703523 -0.658567 5 6 0 -2.111583 -0.703534 -0.658510 6 6 0 -1.170026 -1.363989 0.115068 7 1 0 0.261904 -1.181923 1.705773 8 1 0 -1.410792 1.141829 2.212970 9 1 0 -1.061476 2.443016 0.015288 10 1 0 -2.677044 1.244238 -1.414984 11 1 0 -2.677090 -1.244295 -1.414874 12 1 0 -1.061546 -2.443005 0.015487 13 1 0 -1.410773 -1.141657 2.213064 14 1 0 0.261900 1.182056 1.705715 15 6 0 0.731459 0.693856 -1.002809 16 6 0 0.731440 -0.693889 -1.002809 17 6 0 2.415280 -0.000046 0.342061 18 1 0 0.455160 1.351295 -1.809833 19 1 0 0.455078 -1.351325 -1.809814 20 1 0 2.263330 -0.000054 1.429275 21 1 0 3.488936 -0.000059 0.109476 22 8 0 1.797818 -1.148552 -0.231516 23 8 0 1.797847 1.148482 -0.231500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558255 0.000000 3 C 2.558321 1.514628 0.000000 4 C 2.920165 2.516903 1.386058 0.000000 5 C 2.516905 2.920162 2.399918 1.407057 0.000000 6 C 1.514628 2.558326 2.728002 2.399918 1.386057 7 H 1.095637 2.210001 3.326076 3.844262 3.384099 8 H 2.183056 1.098853 2.123436 2.988129 3.484518 9 H 3.538662 2.215510 1.089018 2.140702 3.384894 10 H 4.007418 3.490217 2.150882 1.088259 2.164674 11 H 3.490218 4.007415 3.378612 2.164674 1.088259 12 H 2.215506 3.538665 3.809861 3.384896 2.140703 13 H 1.098853 2.183055 3.276948 3.484546 2.988147 14 H 2.210000 1.095637 2.148001 3.384102 3.844272 15 C 3.199685 2.841744 2.305219 2.863804 3.186555 16 C 2.841774 3.199707 3.016590 3.186524 2.863812 17 C 3.412596 3.412626 3.842707 4.689197 4.689192 18 H 4.058526 3.501451 2.519151 2.886710 3.483682 19 H 3.501477 4.058523 3.703873 3.483593 2.886674 20 H 3.084541 3.084597 3.921197 4.898346 4.898326 21 H 4.483023 4.483048 4.854515 5.696535 5.696533 22 O 3.044628 3.584584 3.903962 4.346932 3.957750 23 O 3.584520 3.044591 2.995755 3.957760 4.346946 6 7 8 9 10 6 C 0.000000 7 H 2.148002 0.000000 8 H 3.276932 2.907745 0.000000 9 H 3.809859 4.212986 2.577773 0.000000 10 H 3.378610 4.925727 3.843947 2.468361 0.000000 11 H 2.150881 4.287191 4.523090 4.272217 2.488533 12 H 1.089018 2.489761 4.219234 4.886021 4.272217 13 H 2.123436 1.748375 2.283486 4.219255 4.523126 14 H 3.326096 2.363979 1.748378 2.489756 4.287192 15 C 3.016624 3.327979 3.889878 2.703831 3.477168 16 C 2.305267 2.791963 4.277880 3.753831 3.942586 17 C 3.842692 2.809550 4.409422 4.261826 5.528762 18 H 3.703950 4.337514 4.439437 2.612108 3.158808 19 H 2.519185 3.524963 5.087247 4.475261 4.086934 20 H 3.921147 2.340720 3.926480 4.361454 5.834840 21 H 4.854509 3.789288 5.453066 5.165630 6.472368 22 O 2.995769 2.472495 4.638592 4.597373 5.210607 23 O 3.903958 3.397489 4.033713 3.148404 4.629735 11 12 13 14 15 11 H 0.000000 12 H 2.468364 0.000000 13 H 3.843960 2.577753 0.000000 14 H 4.925740 4.213009 2.907728 0.000000 15 C 3.942643 3.753890 4.277863 2.791939 0.000000 16 C 3.477186 2.703910 3.889912 3.328023 1.387746 17 C 5.528761 4.261809 4.409378 2.809619 2.263940 18 H 4.087062 4.475366 5.087261 3.524921 1.076966 19 H 3.158783 2.612209 4.439472 4.337543 2.215945 20 H 5.834815 4.361376 3.926400 2.340839 2.956885 21 H 6.472375 5.165627 5.453025 3.789345 3.053256 22 O 4.629720 3.148425 4.033742 3.397594 2.264174 23 O 5.210644 4.597380 4.638521 2.472461 1.392402 16 17 18 19 20 16 C 0.000000 17 C 2.263937 0.000000 18 H 2.215942 3.209180 0.000000 19 H 1.076965 3.209191 2.702621 0.000000 20 H 2.956878 1.097781 3.948094 3.948089 0.000000 21 H 3.053254 1.098559 3.835844 3.835868 1.801105 22 O 1.392398 1.424541 3.247007 2.082088 2.072191 23 O 2.264171 1.424539 2.082084 3.247020 2.072193 21 22 23 21 H 0.000000 22 O 2.072485 0.000000 23 O 2.072485 2.297035 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 -0.771107 -0.779086 1.417480 2 6 0 -0.771127 0.779168 1.417438 3 6 0 -1.183547 1.363997 0.082529 4 6 0 -2.103591 0.703499 -0.716481 5 6 0 -2.103592 -0.703558 -0.716433 6 6 0 -1.183546 -1.364005 0.082616 7 1 0 0.204317 -1.181929 1.711909 8 1 0 -1.481665 1.141796 2.173159 9 1 0 -1.072361 2.443003 -0.014133 10 1 0 -2.648169 1.244211 -1.488085 11 1 0 -2.648183 -1.244322 -1.487991 12 1 0 -1.072366 -2.443018 -0.013966 13 1 0 -1.481616 -1.141690 2.173240 14 1 0 0.204281 1.182050 1.711866 15 6 0 0.747787 0.693875 -0.982798 16 6 0 0.747788 -0.693871 -0.982807 17 6 0 2.394186 -0.000012 0.407640 18 1 0 0.493665 1.351315 -1.797076 19 1 0 0.493621 -1.351305 -1.797076 20 1 0 2.212543 -0.000030 1.490289 21 1 0 3.473804 -0.000009 0.204521 22 8 0 1.792667 -1.148524 -0.182626 23 8 0 1.792662 1.148511 -0.182595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097607 1.0247908 0.9593771 Standard basis: 6-31G(d) (6D, 7F) 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 652.1162107220 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= 1.01D-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= 0.999986 0.000000 0.005300 -0.000003 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488546687 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470103 0.000036068 0.000447443 2 6 -0.000469995 -0.000036126 0.000447498 3 6 0.000988762 0.000059370 -0.000512721 4 6 -0.001320090 -0.000250908 -0.000001748 5 6 -0.001319602 0.000251108 -0.000001195 6 6 0.000987558 -0.000058462 -0.000512017 7 1 -0.000232523 -0.000223443 -0.000409559 8 1 0.000004843 -0.000012659 0.000041657 9 1 -0.000296882 0.000081968 0.000329430 10 1 -0.000001913 -0.000008928 -0.000053328 11 1 -0.000001535 0.000008944 -0.000053625 12 1 -0.000295987 -0.000081698 0.000328205 13 1 0.000004839 0.000012618 0.000041733 14 1 -0.000232562 0.000223102 -0.000409376 15 6 -0.000531830 0.001377500 0.001107137 16 6 -0.000532165 -0.001378299 0.001107705 17 6 0.000131726 -0.000000283 -0.000641333 18 1 0.000289717 -0.000356780 -0.000551928 19 1 0.000290352 0.000356546 -0.000551682 20 1 0.000254571 0.000000363 0.000345095 21 1 0.000049523 -0.000000016 0.000215431 22 8 0.001351808 0.000041656 -0.000356170 23 8 0.001351489 -0.000041643 -0.000356650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378299 RMS 0.000542654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011986 RMS 0.000248897 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35164 Eigenvalues --- 0.35184 0.36041 0.36144 0.38803 0.38924 Eigenvalues --- 0.40705 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R10 R16 D79 D77 D86 1 -0.55808 -0.55808 0.17999 -0.17999 -0.14543 D83 R19 D73 D75 D34 1 0.14543 0.13255 0.11202 -0.11200 -0.10535 RFO step: Lambda0=3.087121784D-06 Lambda=-2.23884689D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856912 RMS(Int)= 0.00007660 Iteration 2 RMS(Cart)= 0.00006855 RMS(Int)= 0.00004349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94500 R2 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R3 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R4 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R5 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R6 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R7 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R8 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 4.35623 0.00064 0.00000 0.02346 0.02348 4.37972 R11 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R12 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R13 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R14 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35632 0.00064 0.00000 0.02334 0.02337 4.37969 R17 4.42332 0.00052 0.00000 0.00001 -0.00001 4.42331 R18 4.42354 0.00052 0.00000 -0.00019 -0.00020 4.42334 R19 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R20 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R21 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R22 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R23 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 R24 2.07451 0.00027 0.00000 0.00176 0.00178 2.07629 R25 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R26 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R27 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 A1 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A2 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A3 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A4 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90986 A5 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A6 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A7 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A8 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A9 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A10 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A11 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90987 A12 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A13 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A14 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A15 1.63778 -0.00025 0.00000 -0.00362 -0.00364 1.63414 A16 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08076 A17 1.72257 0.00058 0.00000 0.00437 0.00439 1.72696 A18 1.73297 0.00002 0.00000 0.00631 0.00631 1.73928 A19 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A20 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A21 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A22 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A23 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A24 2.09916 0.00008 0.00000 0.00009 0.00010 2.09926 A25 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A26 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A27 1.63777 -0.00025 0.00000 -0.00360 -0.00362 1.63415 A28 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A29 1.72254 0.00058 0.00000 0.00441 0.00442 1.72696 A30 1.73301 0.00002 0.00000 0.00629 0.00628 1.73929 A31 2.15642 0.00021 0.00000 -0.00162 -0.00165 2.15478 A32 2.15634 0.00021 0.00000 -0.00155 -0.00157 2.15477 A33 1.86576 -0.00010 0.00000 -0.00145 -0.00146 1.86430 A34 1.54506 0.00016 0.00000 -0.00004 -0.00008 1.54498 A35 1.84232 0.00054 0.00000 0.01948 0.01951 1.86183 A36 2.22743 -0.00024 0.00000 -0.00794 -0.00794 2.21949 A37 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A38 1.99573 0.00010 0.00000 -0.00078 -0.00085 1.99489 A39 1.86575 -0.00010 0.00000 -0.00143 -0.00144 1.86431 A40 1.54505 0.00016 0.00000 -0.00001 -0.00004 1.54501 A41 1.84229 0.00054 0.00000 0.01950 0.01953 1.86183 A42 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21948 A43 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A44 1.99574 0.00010 0.00000 -0.00080 -0.00086 1.99488 A45 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A46 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91910 A47 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A48 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A49 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A50 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A51 1.05866 -0.00018 0.00000 0.00263 0.00262 1.06128 A52 1.80837 0.00013 0.00000 0.01429 0.01425 1.82261 A53 1.80832 0.00013 0.00000 0.01432 0.01428 1.82260 A54 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A55 1.86684 -0.00004 0.00000 -0.00116 -0.00137 1.86546 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D2 2.08734 0.00000 0.00000 0.00238 0.00239 2.08973 D3 -2.16363 0.00000 0.00000 0.00422 0.00424 -2.15939 D4 2.16358 0.00000 0.00000 -0.00416 -0.00418 2.15940 D5 -2.03224 0.00000 0.00000 -0.00181 -0.00183 -2.03406 D6 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D7 -2.08739 0.00000 0.00000 -0.00231 -0.00232 -2.08971 D8 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D9 2.03219 0.00000 0.00000 0.00187 0.00189 2.03408 D10 -0.56751 -0.00029 0.00000 0.00034 0.00034 -0.56717 D11 3.00391 0.00011 0.00000 0.00810 0.00810 3.01201 D12 1.21970 0.00022 0.00000 0.00318 0.00319 1.22289 D13 -2.74896 -0.00025 0.00000 0.00042 0.00043 -2.74853 D14 0.82246 0.00014 0.00000 0.00819 0.00819 0.83065 D15 -0.96175 0.00025 0.00000 0.00327 0.00329 -0.95846 D16 1.53646 -0.00027 0.00000 0.00176 0.00176 1.53822 D17 -1.17531 0.00012 0.00000 0.00952 0.00952 -1.16579 D18 -2.95951 0.00023 0.00000 0.00461 0.00462 -2.95490 D19 -0.41833 0.00011 0.00000 0.00607 0.00604 -0.41229 D20 1.77456 0.00015 0.00000 0.00488 0.00484 1.77940 D21 -2.48880 0.00013 0.00000 0.00450 0.00448 -2.48432 D22 0.56755 0.00029 0.00000 -0.00039 -0.00039 0.56716 D23 -3.00387 -0.00011 0.00000 -0.00813 -0.00813 -3.01200 D24 -1.21970 -0.00022 0.00000 -0.00319 -0.00320 -1.22290 D25 -1.53642 0.00027 0.00000 -0.00182 -0.00182 -1.53824 D26 1.17535 -0.00012 0.00000 -0.00955 -0.00955 1.16579 D27 2.95952 -0.00023 0.00000 -0.00461 -0.00463 2.95489 D28 2.74900 0.00025 0.00000 -0.00047 -0.00048 2.74852 D29 -0.82242 -0.00014 0.00000 -0.00821 -0.00822 -0.83064 D30 0.96174 -0.00025 0.00000 -0.00327 -0.00329 0.95846 D31 0.41832 -0.00011 0.00000 -0.00607 -0.00604 0.41228 D32 -1.77457 -0.00015 0.00000 -0.00489 -0.00485 -1.77942 D33 2.48879 -0.00013 0.00000 -0.00451 -0.00448 2.48431 D34 -0.59924 -0.00025 0.00000 0.00044 0.00045 -0.59879 D35 2.78462 -0.00015 0.00000 0.00184 0.00185 2.78647 D36 2.98746 0.00015 0.00000 0.00874 0.00874 2.99620 D37 0.08813 0.00025 0.00000 0.01014 0.01014 0.09827 D38 1.14024 -0.00022 0.00000 -0.00130 -0.00130 1.13893 D39 -1.75909 -0.00012 0.00000 0.00010 0.00009 -1.75899 D40 1.13202 0.00004 0.00000 0.00108 0.00107 1.13309 D41 -2.89830 -0.00017 0.00000 -0.00771 -0.00773 -2.90603 D42 -0.89305 0.00003 0.00000 -0.00658 -0.00657 -0.89962 D43 -0.98807 0.00011 0.00000 0.00175 0.00175 -0.98631 D44 1.26479 -0.00010 0.00000 -0.00704 -0.00704 1.25775 D45 -3.01314 0.00010 0.00000 -0.00590 -0.00589 -3.01903 D46 -3.11280 -0.00001 0.00000 -0.00058 -0.00060 -3.11340 D47 -0.85994 -0.00022 0.00000 -0.00938 -0.00940 -0.86934 D48 1.14531 -0.00002 0.00000 -0.00824 -0.00825 1.13707 D49 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D50 -2.90053 0.00009 0.00000 0.00130 0.00130 -2.89923 D51 2.90051 -0.00009 0.00000 -0.00129 -0.00129 2.89923 D52 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D53 0.59923 0.00025 0.00000 -0.00042 -0.00043 0.59880 D54 -2.98747 -0.00015 0.00000 -0.00874 -0.00874 -2.99621 D55 -1.14022 0.00022 0.00000 0.00128 0.00129 -1.13893 D56 -2.78462 0.00015 0.00000 -0.00184 -0.00184 -2.78646 D57 -0.08813 -0.00025 0.00000 -0.01016 -0.01015 -0.09828 D58 1.75912 0.00012 0.00000 -0.00013 -0.00013 1.75899 D59 -1.13195 -0.00004 0.00000 -0.00114 -0.00113 -1.13307 D60 2.89838 0.00017 0.00000 0.00765 0.00767 2.90605 D61 0.89312 -0.00003 0.00000 0.00652 0.00652 0.89964 D62 0.98814 -0.00011 0.00000 -0.00181 -0.00181 0.98633 D63 -1.26472 0.00010 0.00000 0.00698 0.00699 -1.25773 D64 3.01321 -0.00010 0.00000 0.00585 0.00584 3.01904 D65 3.11288 0.00001 0.00000 0.00053 0.00054 3.11342 D66 0.86002 0.00022 0.00000 0.00932 0.00934 0.86936 D67 -1.14524 0.00002 0.00000 0.00819 0.00819 -1.13705 D68 0.45301 -0.00014 0.00000 -0.00676 -0.00673 0.44628 D69 -1.25987 -0.00019 0.00000 -0.01617 -0.01618 -1.27605 D70 -0.45300 0.00014 0.00000 0.00675 0.00673 -0.44627 D71 1.25996 0.00019 0.00000 0.01611 0.01612 1.27607 D72 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D73 1.77231 0.00001 0.00000 -0.00491 -0.00492 1.76738 D74 -1.98398 -0.00049 0.00000 -0.02152 -0.02153 -2.00551 D75 -1.77241 -0.00001 0.00000 0.00503 0.00504 -1.76737 D76 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00003 D77 2.52684 -0.00050 0.00000 -0.01653 -0.01653 2.51032 D78 1.98392 0.00049 0.00000 0.02156 0.02157 2.00549 D79 -2.52691 0.00050 0.00000 0.01662 0.01661 -2.51030 D80 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D81 1.92364 -0.00006 0.00000 -0.01619 -0.01614 1.90750 D82 -0.07557 -0.00013 0.00000 -0.02402 -0.02403 -0.09960 D83 -2.69194 0.00041 0.00000 -0.00711 -0.00707 -2.69902 D84 -1.92360 0.00006 0.00000 0.01616 0.01610 -1.90750 D85 0.07559 0.00013 0.00000 0.02401 0.02402 0.09961 D86 2.69200 -0.00041 0.00000 0.00703 0.00700 2.69900 D87 -2.59530 -0.00007 0.00000 0.00350 0.00356 -2.59174 D88 2.59524 0.00007 0.00000 -0.00345 -0.00351 2.59173 D89 -0.48295 -0.00017 0.00000 0.00296 0.00310 -0.47985 D90 -1.57559 -0.00002 0.00000 -0.00398 -0.00398 -1.57957 D91 1.57552 0.00002 0.00000 0.00404 0.00404 1.57956 D92 0.48288 0.00017 0.00000 -0.00290 -0.00304 0.47984 D93 1.96274 -0.00043 0.00000 -0.03484 -0.03480 1.92794 D94 -2.20387 -0.00038 0.00000 -0.03708 -0.03702 -2.24089 D95 -0.12094 -0.00025 0.00000 -0.03844 -0.03846 -0.15940 D96 -1.96275 0.00043 0.00000 0.03484 0.03480 -1.92795 D97 2.20386 0.00038 0.00000 0.03708 0.03703 2.24089 D98 0.12093 0.00025 0.00000 0.03844 0.03846 0.15939 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043351 0.001800 NO RMS Displacement 0.008555 0.001200 NO Predicted change in Energy=-1.122628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726417 -0.779160 1.439173 2 6 0 -0.726398 0.779265 1.439128 3 6 0 -1.176633 1.364951 0.116444 4 6 0 -2.119028 0.704030 -0.656154 5 6 0 -2.119045 -0.704022 -0.656112 6 6 0 -1.176657 -1.364915 0.116521 7 1 0 0.256981 -1.184557 1.701320 8 1 0 -1.413342 1.141961 2.216419 9 1 0 -1.074647 2.445109 0.021938 10 1 0 -2.684547 1.244174 -1.413028 11 1 0 -2.684577 -1.244199 -1.412952 12 1 0 -1.074703 -2.445083 0.022088 13 1 0 -1.413377 -1.141793 2.216481 14 1 0 0.257011 1.184654 1.701245 15 6 0 0.739956 0.694380 -1.000919 16 6 0 0.739930 -0.694451 -1.000885 17 6 0 2.426975 -0.000030 0.339054 18 1 0 0.460766 1.345193 -1.812713 19 1 0 0.460736 -1.345287 -1.812659 20 1 0 2.256770 -0.000002 1.424515 21 1 0 3.504563 -0.000050 0.127829 22 8 0 1.820753 -1.148077 -0.248261 23 8 0 1.820787 1.148010 -0.248314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558425 0.000000 3 C 2.559202 1.515002 0.000000 4 C 2.920550 2.516999 1.386301 0.000000 5 C 2.516998 2.920554 2.401173 1.408053 0.000000 6 C 1.515003 2.559205 2.729865 2.401171 1.386302 7 H 1.095509 2.211872 3.326720 3.843158 3.381405 8 H 2.183273 1.098919 2.125006 2.990226 3.486704 9 H 3.539171 2.214665 1.089071 2.140537 3.386377 10 H 4.007893 3.490742 2.151203 1.088313 2.165221 11 H 3.490741 4.007896 3.379439 2.165222 1.088313 12 H 2.214664 3.539172 3.812565 3.386376 2.140537 13 H 1.098918 2.183273 3.278713 3.486694 2.990217 14 H 2.211872 1.095509 2.144630 3.381404 3.843159 15 C 3.205562 2.848022 2.317645 2.879713 3.201298 16 C 2.848023 3.205561 3.027008 3.201286 2.879704 17 C 3.429460 3.429465 3.859886 4.706622 4.706619 18 H 4.061656 3.507721 2.530438 2.898976 3.491767 19 H 3.507741 4.061666 3.707803 3.491760 2.898980 20 H 3.083295 3.083304 3.919490 4.896167 4.896162 21 H 4.497536 4.497541 4.876162 5.721463 5.721460 22 O 3.077598 3.612466 3.928440 4.372477 3.985665 23 O 3.612457 3.077594 3.027316 3.985674 4.372482 6 7 8 9 10 6 C 0.000000 7 H 2.144630 0.000000 8 H 3.278722 2.909981 0.000000 9 H 3.812563 4.215214 2.574618 0.000000 10 H 3.379437 4.924478 3.846985 2.468431 0.000000 11 H 2.151205 4.284275 4.525719 4.273381 2.488373 12 H 1.089071 2.486389 4.218608 4.890192 4.273380 13 H 2.125006 1.748517 2.283753 4.218604 4.525709 14 H 3.326719 2.369210 1.748516 2.486390 4.284274 15 C 3.027007 3.326525 3.897216 2.721043 3.492753 16 C 2.317633 2.788432 4.284861 3.767718 3.956662 17 C 3.859870 2.822720 4.424555 4.282596 5.544862 18 H 3.707800 4.334696 4.448314 2.633108 3.172215 19 H 2.530450 3.523550 5.092352 4.482215 4.093631 20 H 3.919471 2.340715 3.924399 4.363958 5.832344 21 H 4.876147 3.798121 5.463716 5.192223 6.498262 22 O 3.027301 2.499516 4.666722 4.622481 5.232329 23 O 3.928430 3.418688 4.066269 3.184186 4.654443 11 12 13 14 15 11 H 0.000000 12 H 2.468432 0.000000 13 H 3.846975 2.574612 0.000000 14 H 4.924479 4.215213 2.909985 0.000000 15 C 3.956677 3.767726 4.284861 2.788422 0.000000 16 C 3.492746 2.721043 3.897215 3.326523 1.388832 17 C 5.544858 4.282581 4.424552 2.822726 2.263574 18 H 4.093647 4.482226 5.092338 3.523520 1.077271 19 H 3.172220 2.633138 4.448334 4.334701 2.212946 20 H 5.832337 4.363936 3.924394 2.340731 2.943743 21 H 6.498259 5.192210 5.463714 3.798125 3.065837 22 O 4.654433 3.184175 4.066274 3.418698 2.264788 23 O 5.232337 4.622477 4.666714 2.499504 1.392979 16 17 18 19 20 16 C 0.000000 17 C 2.263577 0.000000 18 H 2.212950 3.210250 0.000000 19 H 1.077272 3.210247 2.690480 0.000000 20 H 2.943744 1.098725 3.938886 3.938887 0.000000 21 H 3.065841 1.098094 3.852282 3.852277 1.799552 22 O 1.392981 1.424941 3.242448 2.082278 2.075179 23 O 2.264791 1.424942 2.082278 3.242444 2.075180 21 22 23 21 H 0.000000 22 O 2.072348 0.000000 23 O 2.072348 2.296087 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 -0.787441 -0.779195 1.416216 2 6 0 -0.787444 0.779230 1.416199 3 6 0 -1.194050 1.364933 0.079466 4 6 0 -2.110580 0.704013 -0.723646 5 6 0 -2.110576 -0.704040 -0.723631 6 6 0 -1.194035 -1.364933 0.079493 7 1 0 0.186833 -1.184583 1.710479 8 1 0 -1.499526 1.141901 2.170541 9 1 0 -1.089034 2.445095 -0.011623 10 1 0 -2.650970 1.244163 -1.498658 11 1 0 -2.650965 -1.244210 -1.498627 12 1 0 -1.089021 -2.445098 -0.011564 13 1 0 -1.499528 -1.141852 2.170560 14 1 0 0.186830 1.184627 1.710447 15 6 0 0.758177 0.694411 -0.974427 16 6 0 0.758171 -0.694421 -0.974418 17 6 0 2.400336 0.000000 0.420162 18 1 0 0.505762 1.345234 -1.794932 19 1 0 0.505770 -1.345246 -1.794927 20 1 0 2.194609 0.000006 1.499455 21 1 0 3.484273 -0.000001 0.244404 22 8 0 1.813726 -1.148045 -0.186747 23 8 0 1.813727 1.148042 -0.186758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093581 1.0139431 0.9497327 Standard basis: 6-31G(d) (6D, 7F) 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 650.6370579040 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= 1.05D-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= 0.999998 -0.000004 0.002110 0.000000 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488665602 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000658 0.000014190 0.000015068 2 6 0.000000470 -0.000014318 0.000015713 3 6 -0.000352569 -0.000045722 -0.000026191 4 6 0.000040169 0.000064539 0.000006956 5 6 0.000040794 -0.000064289 0.000007215 6 6 -0.000353568 0.000046046 -0.000025791 7 1 0.000009786 0.000089281 0.000076919 8 1 -0.000023705 -0.000003259 -0.000048331 9 1 0.000034339 -0.000006030 0.000011563 10 1 -0.000015796 0.000007273 0.000024628 11 1 -0.000015719 -0.000007267 0.000024513 12 1 0.000034922 0.000006132 0.000011156 13 1 -0.000023602 0.000003123 -0.000048312 14 1 0.000009729 -0.000089291 0.000076622 15 6 0.000281934 -0.000244278 0.000052426 16 6 0.000283608 0.000244217 0.000052395 17 6 0.000090417 -0.000000086 -0.000598547 18 1 -0.000051116 0.000006473 0.000045858 19 1 -0.000051805 -0.000006546 0.000046425 20 1 -0.000194813 0.000000070 -0.000111113 21 1 -0.000070247 -0.000000033 -0.000028767 22 8 0.000163169 0.000156604 0.000209827 23 8 0.000162947 -0.000156829 0.000209769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598547 RMS 0.000132583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321347 RMS 0.000061763 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33971 0.35164 Eigenvalues --- 0.35184 0.36040 0.36144 0.38803 0.38924 Eigenvalues --- 0.40702 0.40970 0.43200 Eigenvectors required to have negative eigenvalues: R10 R16 D77 D79 D83 1 0.56338 0.56333 0.17301 -0.17299 -0.14702 D86 R19 D75 D73 D34 1 0.14700 -0.13292 0.11389 -0.11387 0.10520 RFO step: Lambda0=2.383304132D-06 Lambda=-7.92919514D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186026 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R2 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86321 R3 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R4 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R5 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R6 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R7 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R8 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 4.37972 0.00024 0.00000 -0.00246 -0.00246 4.37725 R11 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R12 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R13 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R14 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37969 0.00024 0.00000 -0.00231 -0.00231 4.37738 R17 4.42331 0.00003 0.00000 0.01172 0.01172 4.43504 R18 4.42334 0.00003 0.00000 0.01168 0.01168 4.43502 R19 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R20 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R21 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R22 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R23 2.63235 -0.00001 0.00000 -0.00018 -0.00018 2.63218 R24 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R25 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R26 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R27 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 A1 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A2 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A3 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90739 A4 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A5 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A6 1.84396 0.00003 0.00000 0.00036 0.00037 1.84432 A7 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A8 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A9 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A10 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A11 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A12 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A13 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A14 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A15 1.63414 -0.00006 0.00000 0.00086 0.00086 1.63500 A16 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A17 1.72696 0.00007 0.00000 0.00047 0.00047 1.72743 A18 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A19 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A20 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A21 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A22 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06752 A23 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A24 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A25 2.09934 0.00002 0.00000 -0.00031 -0.00032 2.09902 A26 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A27 1.63415 -0.00006 0.00000 0.00082 0.00082 1.63497 A28 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A29 1.72696 0.00007 0.00000 0.00044 0.00044 1.72741 A30 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A31 2.15478 0.00002 0.00000 0.00106 0.00105 2.15583 A32 2.15477 0.00002 0.00000 0.00107 0.00106 2.15583 A33 1.86430 -0.00002 0.00000 -0.00003 -0.00003 1.86427 A34 1.54498 -0.00007 0.00000 -0.00029 -0.00029 1.54470 A35 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A36 2.21949 0.00003 0.00000 -0.00103 -0.00103 2.21846 A37 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A38 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A39 1.86431 -0.00002 0.00000 -0.00007 -0.00007 1.86424 A40 1.54501 -0.00007 0.00000 -0.00035 -0.00035 1.54466 A41 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A42 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 A43 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A44 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99474 A45 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A46 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A47 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A48 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A49 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A50 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A51 1.06128 -0.00005 0.00000 -0.00404 -0.00403 1.05725 A52 1.82261 0.00011 0.00000 0.00106 0.00105 1.82367 A53 1.82260 0.00011 0.00000 0.00107 0.00107 1.82367 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D2 2.08973 -0.00001 0.00000 -0.00022 -0.00022 2.08951 D3 -2.15939 0.00001 0.00000 -0.00008 -0.00008 -2.15947 D4 2.15940 -0.00001 0.00000 0.00002 0.00002 2.15942 D5 -2.03406 -0.00002 0.00000 -0.00017 -0.00017 -2.03423 D6 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D7 -2.08971 0.00001 0.00000 0.00015 0.00015 -2.08956 D8 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D9 2.03408 0.00002 0.00000 0.00010 0.00010 2.03418 D10 -0.56717 0.00000 0.00000 -0.00126 -0.00126 -0.56844 D11 3.01201 -0.00001 0.00000 0.00056 0.00056 3.01257 D12 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22259 D13 -2.74853 0.00001 0.00000 -0.00054 -0.00053 -2.74906 D14 0.83065 0.00001 0.00000 0.00129 0.00129 0.83194 D15 -0.95846 0.00006 0.00000 0.00043 0.00043 -0.95804 D16 1.53822 -0.00002 0.00000 -0.00117 -0.00117 1.53705 D17 -1.16579 -0.00002 0.00000 0.00065 0.00065 -1.16513 D18 -2.95490 0.00003 0.00000 -0.00021 -0.00021 -2.95511 D19 -0.41229 -0.00004 0.00000 -0.00501 -0.00501 -0.41730 D20 1.77940 -0.00005 0.00000 -0.00536 -0.00536 1.77405 D21 -2.48432 -0.00004 0.00000 -0.00511 -0.00511 -2.48943 D22 0.56716 0.00000 0.00000 0.00132 0.00132 0.56848 D23 -3.01200 0.00001 0.00000 -0.00058 -0.00058 -3.01257 D24 -1.22290 -0.00005 0.00000 0.00031 0.00031 -1.22259 D25 -1.53824 0.00002 0.00000 0.00124 0.00123 -1.53700 D26 1.16579 0.00002 0.00000 -0.00067 -0.00067 1.16513 D27 2.95489 -0.00003 0.00000 0.00022 0.00022 2.95511 D28 2.74852 -0.00001 0.00000 0.00060 0.00060 2.74911 D29 -0.83064 -0.00001 0.00000 -0.00130 -0.00130 -0.83194 D30 0.95846 -0.00006 0.00000 -0.00041 -0.00042 0.95804 D31 0.41228 0.00004 0.00000 0.00506 0.00506 0.41734 D32 -1.77942 0.00005 0.00000 0.00541 0.00541 -1.77400 D33 2.48431 0.00004 0.00000 0.00517 0.00517 2.48948 D34 -0.59879 0.00001 0.00000 -0.00137 -0.00137 -0.60016 D35 2.78647 0.00000 0.00000 -0.00215 -0.00215 2.78432 D36 2.99620 0.00000 0.00000 0.00069 0.00069 2.99689 D37 0.09827 -0.00001 0.00000 -0.00008 -0.00008 0.09819 D38 1.13893 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D39 -1.75899 -0.00003 0.00000 -0.00092 -0.00092 -1.75992 D40 1.13309 0.00002 0.00000 -0.00013 -0.00013 1.13296 D41 -2.90603 0.00002 0.00000 -0.00134 -0.00134 -2.90737 D42 -0.89962 0.00000 0.00000 -0.00127 -0.00127 -0.90089 D43 -0.98631 0.00000 0.00000 -0.00006 -0.00006 -0.98638 D44 1.25775 0.00000 0.00000 -0.00127 -0.00127 1.25648 D45 -3.01903 -0.00002 0.00000 -0.00120 -0.00120 -3.02023 D46 -3.11340 -0.00001 0.00000 -0.00029 -0.00029 -3.11369 D47 -0.86934 -0.00001 0.00000 -0.00150 -0.00150 -0.87084 D48 1.13707 -0.00003 0.00000 -0.00142 -0.00142 1.13564 D49 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D50 -2.89923 -0.00001 0.00000 -0.00073 -0.00073 -2.89997 D51 2.89923 0.00001 0.00000 0.00076 0.00076 2.89999 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.59880 -0.00001 0.00000 0.00133 0.00133 0.60013 D54 -2.99621 0.00000 0.00000 -0.00066 -0.00066 -2.99687 D55 -1.13893 0.00002 0.00000 0.00016 0.00016 -1.13878 D56 -2.78646 0.00000 0.00000 0.00212 0.00212 -2.78434 D57 -0.09828 0.00001 0.00000 0.00013 0.00013 -0.09815 D58 1.75899 0.00003 0.00000 0.00095 0.00095 1.75994 D59 -1.13307 -0.00002 0.00000 0.00010 0.00010 -1.13297 D60 2.90605 -0.00002 0.00000 0.00131 0.00131 2.90736 D61 0.89964 0.00000 0.00000 0.00124 0.00124 0.90088 D62 0.98633 0.00000 0.00000 0.00004 0.00004 0.98637 D63 -1.25773 0.00000 0.00000 0.00125 0.00125 -1.25648 D64 3.01904 0.00002 0.00000 0.00118 0.00118 3.02022 D65 3.11342 0.00001 0.00000 0.00026 0.00026 3.11368 D66 0.86936 0.00001 0.00000 0.00147 0.00147 0.87083 D67 -1.13705 0.00003 0.00000 0.00140 0.00140 -1.13565 D68 0.44628 0.00004 0.00000 0.00508 0.00508 0.45136 D69 -1.27605 -0.00002 0.00000 0.00510 0.00510 -1.27094 D70 -0.44627 -0.00004 0.00000 -0.00511 -0.00511 -0.45138 D71 1.27607 0.00002 0.00000 -0.00516 -0.00516 1.27091 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 1.76738 -0.00010 0.00000 -0.00097 -0.00097 1.76642 D74 -2.00551 -0.00011 0.00000 -0.00332 -0.00332 -2.00883 D75 -1.76737 0.00010 0.00000 0.00089 0.00089 -1.76648 D76 0.00003 0.00000 0.00000 -0.00009 -0.00008 -0.00006 D77 2.51032 -0.00001 0.00000 -0.00244 -0.00244 2.50788 D78 2.00549 0.00011 0.00000 0.00335 0.00335 2.00885 D79 -2.51030 0.00001 0.00000 0.00238 0.00238 -2.50792 D80 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D81 1.90750 0.00008 0.00000 0.00186 0.00186 1.90936 D82 -0.09960 0.00005 0.00000 0.00047 0.00047 -0.09913 D83 -2.69902 0.00004 0.00000 0.00293 0.00293 -2.69609 D84 -1.90750 -0.00008 0.00000 -0.00186 -0.00186 -1.90936 D85 0.09961 -0.00005 0.00000 -0.00051 -0.00051 0.09910 D86 2.69900 -0.00004 0.00000 -0.00286 -0.00286 2.69613 D87 -2.59174 -0.00001 0.00000 -0.00193 -0.00193 -2.59367 D88 2.59173 0.00001 0.00000 0.00195 0.00195 2.59368 D89 -0.47985 -0.00003 0.00000 -0.00168 -0.00168 -0.48153 D90 -1.57957 -0.00002 0.00000 0.00220 0.00220 -1.57737 D91 1.57956 0.00002 0.00000 -0.00219 -0.00219 1.57737 D92 0.47984 0.00003 0.00000 0.00169 0.00168 0.48153 D93 1.92794 -0.00007 0.00000 -0.00086 -0.00086 1.92708 D94 -2.24089 -0.00002 0.00000 -0.00036 -0.00036 -2.24125 D95 -0.15940 0.00006 0.00000 0.00070 0.00070 -0.15869 D96 -1.92795 0.00007 0.00000 0.00088 0.00088 -1.92707 D97 2.24089 0.00002 0.00000 0.00037 0.00037 2.24126 D98 0.15939 -0.00006 0.00000 -0.00069 -0.00069 0.15870 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009846 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-2.772863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728515 -0.779054 1.440062 2 6 0 -0.728494 0.779140 1.440015 3 6 0 -1.176453 1.364650 0.116317 4 6 0 -2.118781 0.703904 -0.656918 5 6 0 -2.118808 -0.703886 -0.656874 6 6 0 -1.176525 -1.364629 0.116413 7 1 0 0.254745 -1.183622 1.704064 8 1 0 -1.416872 1.142100 2.215857 9 1 0 -1.074711 2.444893 0.022444 10 1 0 -2.684417 1.244324 -1.413490 11 1 0 -2.684466 -1.244331 -1.413413 12 1 0 -1.074814 -2.444879 0.022594 13 1 0 -1.416881 -1.141948 2.215947 14 1 0 0.254771 1.183695 1.704019 15 6 0 0.740060 0.694563 -0.998763 16 6 0 0.740060 -0.694628 -0.998734 17 6 0 2.430301 -0.000013 0.336121 18 1 0 0.460630 1.344497 -1.811195 19 1 0 0.460585 -1.344612 -1.811109 20 1 0 2.261565 0.000015 1.421737 21 1 0 3.507350 -0.000031 0.122618 22 8 0 1.822752 -1.147875 -0.248747 23 8 0 1.822775 1.147827 -0.248808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558194 0.000000 3 C 2.558988 1.515146 0.000000 4 C 2.920502 2.517080 1.386529 0.000000 5 C 2.517083 2.920494 2.400979 1.407790 0.000000 6 C 1.515143 2.558984 2.729279 2.400982 1.386525 7 H 1.095524 2.211089 3.326102 3.843256 3.382000 8 H 2.183237 1.098879 2.124946 2.989570 3.486110 9 H 3.538832 2.214522 1.089077 2.140715 3.386211 10 H 4.007789 3.490634 2.151452 1.088301 2.165157 11 H 3.490637 4.007782 3.379492 2.165157 1.088302 12 H 2.214523 3.538831 3.812038 3.386213 2.140714 13 H 1.098879 2.183237 3.278610 3.486142 2.989599 14 H 2.211088 1.095523 2.145213 3.382007 3.843261 15 C 3.205641 2.848060 2.316343 2.879222 3.200887 16 C 2.848081 3.205641 3.026051 3.200890 2.879250 17 C 3.435653 3.435644 3.862551 4.709117 4.709127 18 H 4.061307 3.507708 2.528982 2.897598 3.490248 19 H 3.507696 4.061286 3.706072 3.490230 2.897595 20 H 3.089962 3.089954 3.922539 4.899357 4.899364 21 H 4.503898 4.503889 4.878566 5.723334 5.723345 22 O 3.081732 3.615821 3.929540 4.373943 3.987429 23 O 3.615832 3.081725 3.029142 3.987417 4.373951 6 7 8 9 10 6 C 0.000000 7 H 2.145211 0.000000 8 H 3.278585 2.909505 0.000000 9 H 3.812041 4.214430 2.573986 0.000000 10 H 3.379494 4.924707 3.845684 2.468690 0.000000 11 H 2.151447 4.285009 4.524760 4.273567 2.488655 12 H 1.089077 2.487135 4.218273 4.889773 4.273567 13 H 2.124948 1.748741 2.284048 4.218289 4.524794 14 H 3.326117 2.367317 1.748742 2.487134 4.285016 15 C 3.026084 3.326918 3.896977 2.720279 3.493034 16 C 2.316408 2.789222 4.284801 3.767331 3.957095 17 C 3.862595 2.829354 4.431543 4.284982 5.547059 18 H 3.706118 4.334838 4.447823 2.632560 3.171675 19 H 2.529005 3.524873 5.091663 4.481004 4.092888 20 H 3.922573 2.346919 3.932668 4.366484 5.835200 21 H 4.878611 3.805430 5.471204 5.194514 6.499695 22 O 3.029189 2.504675 4.670484 4.623507 5.233911 23 O 3.929583 3.421707 4.070616 3.186123 4.656241 11 12 13 14 15 11 H 0.000000 12 H 2.468685 0.000000 13 H 3.845713 2.573993 0.000000 14 H 4.924713 4.214444 2.909485 0.000000 15 C 3.957098 3.767364 4.284802 2.789227 0.000000 16 C 3.493065 2.720341 3.897007 3.326931 1.389190 17 C 5.547075 4.285032 4.431543 2.829354 2.263022 18 H 4.092907 4.481042 5.091692 3.524906 1.077285 19 H 3.171681 2.632585 4.447823 4.334838 2.212746 20 H 5.835211 4.366524 3.932660 2.346913 2.942141 21 H 6.499712 5.194566 5.471202 3.805431 3.065591 22 O 4.656261 3.186179 4.070624 3.421707 2.264801 23 O 5.233923 4.623551 4.670488 2.504687 1.392894 16 17 18 19 20 16 C 0.000000 17 C 2.263017 0.000000 18 H 2.212737 3.209094 0.000000 19 H 1.077283 3.209101 2.689109 0.000000 20 H 2.942139 1.098650 3.937366 3.937365 0.000000 21 H 3.065582 1.098006 3.850961 3.850971 1.799914 22 O 1.392888 1.424350 3.241688 2.082109 2.073819 23 O 2.264797 1.424348 2.082108 3.241697 2.073819 21 22 23 21 H 0.000000 22 O 2.072035 0.000000 23 O 2.072035 2.295703 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 -0.790834 -0.779135 1.416488 2 6 0 -0.790820 0.779059 1.416525 3 6 0 -1.194254 1.364639 0.078615 4 6 0 -2.110186 0.703929 -0.725744 5 6 0 -2.110206 -0.703861 -0.725777 6 6 0 -1.194312 -1.364641 0.078561 7 1 0 0.183048 -1.183713 1.713210 8 1 0 -1.504768 1.141974 2.168926 9 1 0 -1.089436 2.444887 -0.011744 10 1 0 -2.650202 1.244388 -1.500785 11 1 0 -2.650237 -1.244268 -1.500843 12 1 0 -1.089513 -2.444885 -0.011861 13 1 0 -1.504765 -1.142074 2.168893 14 1 0 0.183060 1.183604 1.713293 15 6 0 0.758490 0.694620 -0.971770 16 6 0 0.758497 -0.694571 -0.971815 17 6 0 2.403138 -0.000020 0.418870 18 1 0 0.506388 1.344597 -1.793059 19 1 0 0.506358 -1.344512 -1.793119 20 1 0 2.198181 -0.000051 1.498233 21 1 0 3.486725 -0.000022 0.241514 22 8 0 1.815500 -1.147854 -0.186056 23 8 0 1.815510 1.147849 -0.185992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100657 1.0129563 0.9488525 Standard basis: 6-31G(d) (6D, 7F) 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 650.5601643986 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= 1.05D-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 -0.000018 0.000344 0.000004 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668688 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006325 -0.000002206 -0.000035584 2 6 0.000006407 0.000002358 -0.000035947 3 6 -0.000104905 -0.000010447 0.000023468 4 6 0.000033835 0.000052944 0.000005045 5 6 0.000032446 -0.000052673 0.000004731 6 6 -0.000103110 0.000009959 0.000022941 7 1 -0.000003458 0.000010273 0.000046668 8 1 -0.000012059 0.000000339 -0.000006321 9 1 0.000028483 -0.000005840 -0.000014209 10 1 -0.000004816 0.000004451 0.000008019 11 1 -0.000004874 -0.000004375 0.000008086 12 1 0.000028061 0.000005808 -0.000013954 13 1 -0.000011999 -0.000000315 -0.000006380 14 1 -0.000003294 -0.000010200 0.000046790 15 6 0.000055436 -0.000131133 -0.000034985 16 6 0.000052989 0.000130792 -0.000033910 17 6 0.000095372 0.000000022 -0.000002909 18 1 -0.000023513 0.000017800 0.000031979 19 1 -0.000023042 -0.000017785 0.000031542 20 1 -0.000016579 -0.000000045 0.000010706 21 1 -0.000003087 0.000000114 -0.000014747 22 8 -0.000011995 -0.000069892 -0.000020622 23 8 -0.000012623 0.000070052 -0.000020408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131133 RMS 0.000039488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049929 RMS 0.000012903 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28224 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35164 Eigenvalues --- 0.35184 0.36040 0.36145 0.38803 0.38924 Eigenvalues --- 0.40703 0.40977 0.43194 Eigenvectors required to have negative eigenvalues: R16 R10 D79 D77 D86 1 0.56692 0.56643 -0.16932 0.16916 0.14600 D83 R19 D73 D75 D53 1 -0.14583 -0.13202 -0.11797 0.11774 -0.10470 RFO step: Lambda0=2.271450139D-07 Lambda=-9.80735985D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115465 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R2 2.86321 -0.00001 0.00000 -0.00004 -0.00004 2.86316 R3 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R4 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R5 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R6 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R7 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R8 2.62016 -0.00004 0.00000 0.00016 0.00016 2.62032 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 4.37725 0.00004 0.00000 -0.00135 -0.00135 4.37590 R11 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.62015 -0.00004 0.00000 0.00020 0.00020 2.62035 R14 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R15 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R16 4.37738 0.00004 0.00000 -0.00200 -0.00200 4.37537 R17 4.43504 0.00001 0.00000 0.00852 0.00852 4.44356 R18 4.43502 0.00001 0.00000 0.00850 0.00850 4.44352 R19 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R20 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R21 2.63219 0.00002 0.00000 0.00002 0.00002 2.63220 R22 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R23 2.63218 0.00002 0.00000 0.00008 0.00008 2.63226 R24 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R25 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R26 2.69163 0.00003 0.00000 0.00032 0.00032 2.69195 R27 2.69163 0.00003 0.00000 0.00035 0.00035 2.69197 A1 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A2 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A3 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A4 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A5 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87939 A6 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84426 A7 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A8 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A9 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A10 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87942 A11 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A12 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84424 A13 2.09901 0.00000 0.00000 -0.00030 -0.00030 2.09871 A14 2.01638 0.00000 0.00000 0.00005 0.00005 2.01643 A15 1.63500 0.00000 0.00000 0.00084 0.00084 1.63584 A16 2.08071 0.00000 0.00000 0.00015 0.00016 2.08087 A17 1.72743 0.00000 0.00000 -0.00012 -0.00012 1.72731 A18 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A19 2.06751 0.00000 0.00000 -0.00009 -0.00009 2.06742 A20 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A21 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A22 2.06752 0.00000 0.00000 -0.00014 -0.00014 2.06738 A23 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A24 2.09934 0.00000 0.00000 0.00005 0.00005 2.09940 A25 2.09902 0.00000 0.00000 -0.00037 -0.00037 2.09865 A26 2.01639 0.00000 0.00000 0.00001 0.00002 2.01640 A27 1.63497 0.00000 0.00000 0.00098 0.00098 1.63595 A28 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A29 1.72741 0.00000 0.00000 0.00001 0.00002 1.72742 A30 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A31 2.15583 0.00001 0.00000 0.00000 0.00000 2.15582 A32 2.15583 0.00001 0.00000 0.00004 0.00004 2.15586 A33 1.86427 0.00000 0.00000 -0.00001 -0.00001 1.86425 A34 1.54470 -0.00002 0.00000 -0.00062 -0.00062 1.54408 A35 1.86482 0.00000 0.00000 0.00072 0.00072 1.86554 A36 2.21846 0.00001 0.00000 0.00003 0.00003 2.21849 A37 1.90223 0.00002 0.00000 0.00013 0.00013 1.90236 A38 1.99472 -0.00002 0.00000 -0.00017 -0.00017 1.99455 A39 1.86424 0.00000 0.00000 0.00013 0.00013 1.86437 A40 1.54466 -0.00002 0.00000 -0.00041 -0.00041 1.54426 A41 1.86482 0.00000 0.00000 0.00075 0.00075 1.86557 A42 2.21848 0.00001 0.00000 -0.00007 -0.00007 2.21840 A43 1.90224 0.00002 0.00000 0.00006 0.00006 1.90230 A44 1.99474 -0.00002 0.00000 -0.00024 -0.00024 1.99450 A45 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A46 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A47 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A48 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91615 A49 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A50 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A51 1.05725 -0.00001 0.00000 -0.00239 -0.00239 1.05486 A52 1.82367 0.00001 0.00000 -0.00012 -0.00012 1.82355 A53 1.82367 0.00001 0.00000 -0.00015 -0.00015 1.82352 A54 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86547 A55 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86545 D1 -0.00003 0.00000 0.00000 0.00015 0.00015 0.00012 D2 2.08951 -0.00001 0.00000 -0.00027 -0.00027 2.08924 D3 -2.15947 -0.00001 0.00000 -0.00052 -0.00052 -2.15999 D4 2.15942 0.00001 0.00000 0.00083 0.00083 2.16025 D5 -2.03423 0.00000 0.00000 0.00041 0.00041 -2.03382 D6 -0.00003 0.00000 0.00000 0.00016 0.00016 0.00013 D7 -2.08956 0.00001 0.00000 0.00059 0.00059 -2.08897 D8 -0.00003 0.00000 0.00000 0.00017 0.00017 0.00014 D9 2.03418 0.00000 0.00000 -0.00008 -0.00008 2.03410 D10 -0.56844 0.00000 0.00000 -0.00105 -0.00105 -0.56949 D11 3.01257 -0.00001 0.00000 -0.00056 -0.00056 3.01201 D12 1.22259 0.00000 0.00000 -0.00050 -0.00050 1.22209 D13 -2.74906 0.00000 0.00000 -0.00130 -0.00130 -2.75036 D14 0.83194 -0.00001 0.00000 -0.00081 -0.00080 0.83114 D15 -0.95804 0.00000 0.00000 -0.00075 -0.00075 -0.95879 D16 1.53705 0.00000 0.00000 -0.00140 -0.00140 1.53565 D17 -1.16513 -0.00001 0.00000 -0.00091 -0.00091 -1.16604 D18 -2.95511 0.00000 0.00000 -0.00085 -0.00085 -2.95596 D19 -0.41730 -0.00001 0.00000 -0.00371 -0.00371 -0.42101 D20 1.77405 -0.00001 0.00000 -0.00342 -0.00342 1.77062 D21 -2.48943 -0.00001 0.00000 -0.00346 -0.00346 -2.49289 D22 0.56848 0.00000 0.00000 0.00077 0.00077 0.56925 D23 -3.01257 0.00001 0.00000 0.00058 0.00058 -3.01200 D24 -1.22259 0.00000 0.00000 0.00045 0.00045 -1.22213 D25 -1.53700 0.00000 0.00000 0.00111 0.00111 -1.53589 D26 1.16513 0.00001 0.00000 0.00092 0.00092 1.16605 D27 2.95511 0.00000 0.00000 0.00080 0.00080 2.95591 D28 2.74911 0.00000 0.00000 0.00102 0.00102 2.75013 D29 -0.83194 0.00001 0.00000 0.00082 0.00082 -0.83112 D30 0.95804 0.00000 0.00000 0.00070 0.00070 0.95874 D31 0.41734 0.00001 0.00000 0.00348 0.00348 0.42082 D32 -1.77400 0.00001 0.00000 0.00320 0.00320 -1.77081 D33 2.48948 0.00001 0.00000 0.00321 0.00321 2.49269 D34 -0.60016 0.00000 0.00000 -0.00085 -0.00085 -0.60101 D35 2.78432 0.00000 0.00000 -0.00096 -0.00096 2.78336 D36 2.99689 -0.00001 0.00000 -0.00062 -0.00062 2.99627 D37 0.09819 -0.00001 0.00000 -0.00073 -0.00073 0.09746 D38 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D39 -1.75992 0.00000 0.00000 -0.00012 -0.00012 -1.76003 D40 1.13296 0.00000 0.00000 -0.00026 -0.00026 1.13270 D41 -2.90737 0.00001 0.00000 -0.00045 -0.00045 -2.90782 D42 -0.90089 -0.00002 0.00000 -0.00075 -0.00075 -0.90164 D43 -0.98638 0.00000 0.00000 -0.00012 -0.00012 -0.98649 D44 1.25648 0.00000 0.00000 -0.00031 -0.00031 1.25617 D45 -3.02023 -0.00002 0.00000 -0.00061 -0.00061 -3.02084 D46 -3.11369 0.00000 0.00000 -0.00010 -0.00010 -3.11379 D47 -0.87084 0.00001 0.00000 -0.00029 -0.00029 -0.87113 D48 1.13564 -0.00002 0.00000 -0.00059 -0.00059 1.13505 D49 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D50 -2.89997 0.00000 0.00000 -0.00011 -0.00011 -2.90008 D51 2.89999 0.00000 0.00000 0.00002 0.00002 2.90000 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.60013 0.00000 0.00000 0.00105 0.00105 0.60118 D54 -2.99687 0.00001 0.00000 0.00051 0.00051 -2.99636 D55 -1.13878 0.00000 0.00000 -0.00003 -0.00003 -1.13880 D56 -2.78434 0.00000 0.00000 0.00108 0.00108 -2.78327 D57 -0.09815 0.00001 0.00000 0.00053 0.00053 -0.09762 D58 1.75994 0.00000 0.00000 0.00000 0.00000 1.75994 D59 -1.13297 0.00000 0.00000 0.00030 0.00030 -1.13267 D60 2.90736 -0.00001 0.00000 0.00050 0.00050 2.90786 D61 0.90088 0.00002 0.00000 0.00080 0.00080 0.90168 D62 0.98637 0.00000 0.00000 0.00014 0.00014 0.98651 D63 -1.25648 0.00000 0.00000 0.00034 0.00034 -1.25614 D64 3.02022 0.00002 0.00000 0.00064 0.00064 3.02086 D65 3.11368 0.00000 0.00000 0.00014 0.00014 3.11382 D66 0.87083 -0.00001 0.00000 0.00034 0.00034 0.87117 D67 -1.13565 0.00002 0.00000 0.00064 0.00064 -1.13501 D68 0.45136 0.00001 0.00000 0.00367 0.00367 0.45503 D69 -1.27094 0.00001 0.00000 0.00420 0.00420 -1.26674 D70 -0.45138 -0.00001 0.00000 -0.00356 -0.00356 -0.45495 D71 1.27091 -0.00001 0.00000 -0.00404 -0.00404 1.26687 D72 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 1.76642 -0.00002 0.00000 -0.00047 -0.00047 1.76595 D74 -2.00883 -0.00001 0.00000 -0.00098 -0.00098 -2.00981 D75 -1.76648 0.00002 0.00000 0.00081 0.00081 -1.76566 D76 -0.00006 0.00000 0.00000 0.00034 0.00034 0.00029 D77 2.50788 0.00001 0.00000 -0.00016 -0.00016 2.50772 D78 2.00885 0.00001 0.00000 0.00089 0.00089 2.00973 D79 -2.50792 -0.00001 0.00000 0.00042 0.00042 -2.50750 D80 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D81 1.90936 0.00001 0.00000 0.00112 0.00112 1.91048 D82 -0.09913 0.00000 0.00000 0.00070 0.00070 -0.09843 D83 -2.69609 -0.00002 0.00000 0.00070 0.00070 -2.69539 D84 -1.90936 -0.00001 0.00000 -0.00113 -0.00113 -1.91048 D85 0.09910 0.00000 0.00000 -0.00056 -0.00056 0.09855 D86 2.69613 0.00002 0.00000 -0.00094 -0.00094 2.69519 D87 -2.59367 0.00000 0.00000 -0.00129 -0.00129 -2.59495 D88 2.59368 0.00000 0.00000 0.00126 0.00126 2.59493 D89 -0.48153 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D90 -1.57737 0.00001 0.00000 0.00133 0.00133 -1.57604 D91 1.57737 -0.00001 0.00000 -0.00132 -0.00132 1.57605 D92 0.48153 -0.00001 0.00000 0.00122 0.00122 0.48275 D93 1.92708 -0.00002 0.00000 0.00082 0.00082 1.92790 D94 -2.24125 0.00000 0.00000 0.00103 0.00103 -2.24022 D95 -0.15869 0.00000 0.00000 0.00099 0.00099 -0.15771 D96 -1.92707 0.00002 0.00000 -0.00089 -0.00089 -1.92796 D97 2.24126 0.00000 0.00000 -0.00108 -0.00108 2.24018 D98 0.15870 0.00000 0.00000 -0.00104 -0.00104 0.15766 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006425 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-3.767926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729602 -0.779007 1.440597 2 6 0 -0.729576 0.779152 1.440563 3 6 0 -1.176118 1.364569 0.116390 4 6 0 -2.118363 0.703880 -0.657148 5 6 0 -2.118347 -0.703876 -0.657128 6 6 0 -1.176000 -1.364482 0.116386 7 1 0 0.253224 -1.183436 1.706479 8 1 0 -1.419144 1.141994 2.215423 9 1 0 -1.073790 2.444731 0.022316 10 1 0 -2.683904 1.244374 -1.413736 11 1 0 -2.683873 -1.244408 -1.413698 12 1 0 -1.073696 -2.444655 0.022410 13 1 0 -1.419291 -1.141795 2.215371 14 1 0 0.253299 1.183565 1.706301 15 6 0 0.739868 0.694545 -0.998149 16 6 0 0.739774 -0.694672 -0.998066 17 6 0 2.431847 -0.000058 0.334777 18 1 0 0.459904 1.344487 -1.810369 19 1 0 0.459933 -1.344600 -1.810348 20 1 0 2.264945 -0.000002 1.420685 21 1 0 3.508481 -0.000086 0.119218 22 8 0 1.823115 -1.148053 -0.249014 23 8 0 1.823172 1.147934 -0.249104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558158 0.000000 3 C 2.558871 1.515107 0.000000 4 C 2.920299 2.516900 1.386613 0.000000 5 C 2.516885 2.920336 2.400956 1.407756 0.000000 6 C 1.515120 2.558887 2.729051 2.400943 1.386630 7 H 1.095538 2.210963 3.326219 3.843582 3.382450 8 H 2.183132 1.098893 2.124746 2.988731 3.485351 9 H 3.538711 2.214512 1.089068 2.140879 3.386217 10 H 4.007566 3.490395 2.151546 1.088300 2.165176 11 H 3.490383 4.007602 3.379535 2.165178 1.088298 12 H 2.214507 3.538716 3.811760 3.386208 2.140883 13 H 1.098891 2.183133 3.278218 3.485194 2.988595 14 H 2.210968 1.095541 2.145650 3.382420 3.843557 15 C 3.205961 2.848464 2.315628 2.878516 3.200198 16 C 2.848378 3.205941 3.025413 3.200175 2.878398 17 C 3.438657 3.438681 3.863588 4.709974 4.709936 18 H 4.061150 3.507568 2.527721 2.896163 3.489002 19 H 3.507640 4.061242 3.705210 3.489091 2.896199 20 H 3.094278 3.094291 3.924813 4.901656 4.901632 21 H 4.507117 4.507138 4.879320 5.723608 5.723567 22 O 3.083398 3.617322 3.929655 4.373954 3.987351 23 O 3.617298 3.083423 3.029233 3.987403 4.373929 6 7 8 9 10 6 C 0.000000 7 H 2.145659 0.000000 8 H 3.278337 2.909203 0.000000 9 H 3.811745 4.214376 2.574124 0.000000 10 H 3.379524 4.925112 3.844593 2.468920 0.000000 11 H 2.151571 4.285529 4.523823 4.273669 2.488782 12 H 1.089069 2.487465 4.218138 4.889386 4.273666 13 H 2.124739 1.748718 2.283788 4.218060 4.523656 14 H 3.326149 2.367001 1.748713 2.487471 4.285498 15 C 3.025282 3.328461 3.897254 2.719164 3.492455 16 C 2.315348 2.791090 4.284948 3.766436 3.956545 17 C 3.863406 2.833434 4.435228 4.285338 5.547686 18 H 3.705008 4.336051 4.447340 2.630872 3.170311 19 H 2.527643 3.526582 5.091259 4.479955 4.091919 20 H 3.924679 2.351429 3.938055 4.367987 5.837253 21 H 4.879134 3.810041 5.475391 5.194587 6.499559 22 O 3.029034 2.507940 4.672259 4.623178 5.233880 23 O 3.929484 3.424080 4.072658 3.185552 4.656114 11 12 13 14 15 11 H 0.000000 12 H 2.468941 0.000000 13 H 3.844455 2.574093 0.000000 14 H 4.925081 4.214307 2.909297 0.000000 15 C 3.956542 3.766316 4.284953 2.791047 0.000000 16 C 3.492322 2.718913 3.897134 3.328368 1.389217 17 C 5.547627 4.285145 4.435252 2.833393 2.263175 18 H 4.091829 4.479801 5.091125 3.526408 1.077268 19 H 3.170313 2.630807 4.447362 4.336028 2.212724 20 H 5.837215 4.367841 3.938124 2.351410 2.942621 21 H 6.499494 5.194386 5.475427 3.809997 3.065329 22 O 4.656040 3.185336 4.072644 3.424036 2.264905 23 O 5.233835 4.623014 4.672265 2.507863 1.392902 16 17 18 19 20 16 C 0.000000 17 C 2.263200 0.000000 18 H 2.212766 3.209052 0.000000 19 H 1.077274 3.209019 2.689088 0.000000 20 H 2.942631 1.098660 3.937707 3.937714 0.000000 21 H 3.065374 1.098001 3.850325 3.850272 1.800055 22 O 1.392933 1.424521 3.241748 2.081985 2.073917 23 O 2.264927 1.424531 2.081990 3.241702 2.073913 21 22 23 21 H 0.000000 22 O 2.072169 0.000000 23 O 2.072167 2.295987 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 -0.792572 -0.778931 1.416782 2 6 0 -0.792609 0.779228 1.416636 3 6 0 -1.194105 1.364531 0.078065 4 6 0 -2.109603 0.703746 -0.726870 5 6 0 -2.109530 -0.704010 -0.726747 6 6 0 -1.193874 -1.364520 0.078265 7 1 0 0.180710 -1.183298 1.715803 8 1 0 -1.508021 1.142095 2.167688 9 1 0 -1.088696 2.444691 -0.012570 10 1 0 -2.649237 1.244161 -1.502204 11 1 0 -2.649105 -1.244621 -1.501983 12 1 0 -1.088404 -2.444695 -0.012117 13 1 0 -1.508072 -1.141694 2.167796 14 1 0 0.180693 1.183703 1.715456 15 6 0 0.758531 0.694512 -0.970943 16 6 0 0.758491 -0.694706 -0.970762 17 6 0 2.404459 0.000077 0.418533 18 1 0 0.506189 1.344384 -1.792220 19 1 0 0.506328 -1.344704 -1.792002 20 1 0 2.200902 0.000204 1.498170 21 1 0 3.487771 0.000081 0.239534 22 8 0 1.815880 -1.147986 -0.185442 23 8 0 1.815846 1.148001 -0.185697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100540 1.0126950 0.9486290 Standard basis: 6-31G(d) (6D, 7F) 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 650.5228634960 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= 1.05D-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 0.000065 0.000190 -0.000015 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006773 -0.000006253 0.000010570 2 6 -0.000006984 0.000005578 0.000013384 3 6 0.000016894 -0.000007943 -0.000003315 4 6 -0.000005447 -0.000012121 -0.000004564 5 6 0.000001846 0.000010957 -0.000002882 6 6 0.000008101 0.000010261 -0.000000988 7 1 0.000009887 -0.000005335 -0.000008754 8 1 0.000003542 -0.000001395 0.000001044 9 1 -0.000003818 0.000000603 -0.000003160 10 1 -0.000000049 -0.000000986 -0.000000822 11 1 0.000000253 0.000000752 -0.000001148 12 1 -0.000001400 -0.000000124 -0.000004632 13 1 0.000003379 0.000001243 0.000001334 14 1 0.000008617 0.000005166 -0.000009549 15 6 -0.000009338 0.000030981 0.000017017 16 6 0.000003531 -0.000030086 0.000012621 17 6 -0.000044972 -0.000000404 -0.000039702 18 1 0.000004285 0.000001968 -0.000003076 19 1 0.000001165 -0.000001955 -0.000000324 20 1 -0.000010270 0.000000007 -0.000004142 21 1 -0.000001126 -0.000000475 -0.000003352 22 8 0.000012918 0.000051854 0.000017665 23 8 0.000015760 -0.000052293 0.000016775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052293 RMS 0.000014452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044276 RMS 0.000006111 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03932 0.00053 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16202 Eigenvalues --- 0.16905 0.18893 0.23008 0.23904 0.25516 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33288 0.33982 0.35164 Eigenvalues --- 0.35184 0.36040 0.36145 0.38803 0.38924 Eigenvalues --- 0.40703 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R16 R10 D79 D77 D86 1 0.56562 0.56451 -0.17178 0.17144 0.14857 D83 R19 D73 D75 D53 1 -0.14823 -0.13153 -0.11578 0.11536 -0.10605 RFO step: Lambda0=1.135565498D-08 Lambda=-6.75971515D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025092 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R2 2.86316 0.00000 0.00000 -0.00002 -0.00002 2.86314 R3 2.07027 0.00000 0.00000 0.00003 0.00003 2.07029 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 2.86314 0.00000 0.00000 0.00005 0.00005 2.86319 R6 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R7 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R8 2.62032 0.00001 0.00000 0.00002 0.00002 2.62033 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 4.37590 -0.00001 0.00000 -0.00062 -0.00062 4.37528 R11 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R13 2.62035 0.00000 0.00000 -0.00009 -0.00009 2.62026 R14 2.05659 0.00000 0.00000 0.00001 0.00001 2.05659 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37537 -0.00001 0.00000 0.00113 0.00113 4.37650 R17 4.44356 -0.00001 0.00000 -0.00195 -0.00195 4.44160 R18 4.44352 0.00000 0.00000 -0.00184 -0.00184 4.44168 R19 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R20 2.03574 0.00000 0.00000 0.00002 0.00002 2.03576 R21 2.63220 -0.00001 0.00000 0.00005 0.00005 2.63226 R22 2.03575 0.00000 0.00000 -0.00002 -0.00002 2.03573 R23 2.63226 -0.00002 0.00000 -0.00013 -0.00013 2.63213 R24 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R25 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R26 2.69195 -0.00004 0.00000 -0.00015 -0.00015 2.69180 R27 2.69197 -0.00004 0.00000 -0.00022 -0.00022 2.69176 A1 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A2 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A3 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A4 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A5 1.87939 0.00000 0.00000 0.00009 0.00009 1.87949 A6 1.84426 0.00000 0.00000 0.00000 0.00000 1.84425 A7 1.96752 0.00000 0.00000 0.00000 0.00000 1.96753 A8 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A9 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A10 1.87942 0.00000 0.00000 0.00002 0.00002 1.87944 A11 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91101 A12 1.84424 0.00000 0.00000 0.00004 0.00004 1.84428 A13 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A14 2.01643 0.00000 0.00000 -0.00003 -0.00003 2.01640 A15 1.63584 0.00000 0.00000 0.00007 0.00007 1.63591 A16 2.08087 0.00000 0.00000 -0.00007 -0.00007 2.08080 A17 1.72731 0.00000 0.00000 0.00016 0.00016 1.72747 A18 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A19 2.06742 0.00000 0.00000 -0.00006 -0.00006 2.06737 A20 2.09938 0.00000 0.00000 0.00002 0.00002 2.09940 A21 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A22 2.06738 0.00000 0.00000 0.00007 0.00007 2.06746 A23 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A24 2.09940 0.00000 0.00000 -0.00003 -0.00003 2.09936 A25 2.09865 0.00000 0.00000 0.00019 0.00019 2.09884 A26 2.01640 0.00000 0.00000 0.00005 0.00005 2.01646 A27 1.63595 0.00000 0.00000 -0.00032 -0.00032 1.63563 A28 2.08085 0.00000 0.00000 -0.00001 -0.00001 2.08084 A29 1.72742 0.00000 0.00000 -0.00019 -0.00019 1.72723 A30 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A31 2.15582 -0.00001 0.00000 -0.00003 -0.00003 2.15580 A32 2.15586 -0.00001 0.00000 -0.00016 -0.00016 2.15570 A33 1.86425 0.00000 0.00000 0.00018 0.00018 1.86443 A34 1.54408 0.00000 0.00000 0.00028 0.00028 1.54436 A35 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A36 2.21849 0.00000 0.00000 -0.00007 -0.00007 2.21843 A37 1.90236 -0.00001 0.00000 -0.00014 -0.00014 1.90221 A38 1.99455 0.00000 0.00000 -0.00009 -0.00009 1.99446 A39 1.86437 0.00000 0.00000 -0.00021 -0.00021 1.86416 A40 1.54426 0.00000 0.00000 -0.00030 -0.00030 1.54396 A41 1.86557 0.00001 0.00000 -0.00006 -0.00006 1.86551 A42 2.21840 0.00000 0.00000 0.00023 0.00023 2.21863 A43 1.90230 -0.00001 0.00000 0.00004 0.00004 1.90234 A44 1.99450 0.00000 0.00000 0.00010 0.00010 1.99459 A45 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A46 1.91791 0.00000 0.00000 -0.00004 -0.00004 1.91787 A47 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A48 1.91615 0.00000 0.00000 -0.00002 -0.00002 1.91614 A49 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A50 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A51 1.05486 0.00001 0.00000 0.00053 0.00054 1.05539 A52 1.82355 0.00000 0.00000 0.00022 0.00022 1.82378 A53 1.82352 0.00000 0.00000 0.00032 0.00032 1.82385 A54 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86545 A55 1.86545 0.00001 0.00000 0.00002 0.00002 1.86547 D1 0.00012 0.00000 0.00000 -0.00042 -0.00042 -0.00029 D2 2.08924 0.00000 0.00000 -0.00038 -0.00038 2.08886 D3 -2.15999 0.00001 0.00000 -0.00031 -0.00031 -2.16030 D4 2.16025 -0.00001 0.00000 -0.00055 -0.00055 2.15970 D5 -2.03382 0.00000 0.00000 -0.00051 -0.00051 -2.03433 D6 0.00013 0.00000 0.00000 -0.00044 -0.00044 -0.00031 D7 -2.08897 0.00000 0.00000 -0.00053 -0.00053 -2.08950 D8 0.00014 0.00000 0.00000 -0.00049 -0.00049 -0.00034 D9 2.03410 0.00000 0.00000 -0.00042 -0.00042 2.03368 D10 -0.56949 0.00000 0.00000 0.00055 0.00055 -0.56894 D11 3.01201 0.00000 0.00000 0.00000 0.00000 3.01201 D12 1.22209 0.00000 0.00000 0.00016 0.00016 1.22225 D13 -2.75036 0.00000 0.00000 0.00060 0.00060 -2.74976 D14 0.83114 0.00000 0.00000 0.00005 0.00005 0.83119 D15 -0.95879 0.00000 0.00000 0.00021 0.00021 -0.95857 D16 1.53565 0.00000 0.00000 0.00061 0.00061 1.53625 D17 -1.16604 0.00000 0.00000 0.00006 0.00006 -1.16598 D18 -2.95596 0.00000 0.00000 0.00022 0.00022 -2.95574 D19 -0.42101 0.00000 0.00000 0.00088 0.00088 -0.42013 D20 1.77062 0.00000 0.00000 0.00080 0.00080 1.77143 D21 -2.49289 0.00000 0.00000 0.00086 0.00086 -2.49203 D22 0.56925 0.00000 0.00000 0.00022 0.00022 0.56948 D23 -3.01200 0.00000 0.00000 -0.00004 -0.00004 -3.01203 D24 -1.22213 0.00000 0.00000 0.00000 0.00000 -1.22214 D25 -1.53589 0.00000 0.00000 0.00019 0.00019 -1.53570 D26 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16597 D27 2.95591 0.00000 0.00000 -0.00004 -0.00004 2.95587 D28 2.75013 0.00000 0.00000 0.00018 0.00018 2.75031 D29 -0.83112 0.00000 0.00000 -0.00009 -0.00009 -0.83121 D30 0.95874 0.00000 0.00000 -0.00005 -0.00005 0.95869 D31 0.42082 0.00000 0.00000 -0.00023 -0.00023 0.42059 D32 -1.77081 0.00000 0.00000 -0.00018 -0.00018 -1.77098 D33 2.49269 0.00000 0.00000 -0.00018 -0.00018 2.49251 D34 -0.60101 0.00000 0.00000 -0.00010 -0.00010 -0.60112 D35 2.78336 0.00000 0.00000 0.00000 0.00000 2.78336 D36 2.99627 0.00000 0.00000 0.00016 0.00016 2.99643 D37 0.09746 0.00000 0.00000 0.00026 0.00026 0.09772 D38 1.13878 0.00000 0.00000 0.00007 0.00007 1.13885 D39 -1.76003 0.00000 0.00000 0.00018 0.00018 -1.75986 D40 1.13270 0.00000 0.00000 0.00000 0.00000 1.13270 D41 -2.90782 0.00000 0.00000 0.00006 0.00006 -2.90776 D42 -0.90164 0.00001 0.00000 0.00006 0.00006 -0.90158 D43 -0.98649 0.00000 0.00000 -0.00004 -0.00004 -0.98654 D44 1.25617 0.00000 0.00000 0.00002 0.00002 1.25619 D45 -3.02084 0.00001 0.00000 0.00002 0.00002 -3.02082 D46 -3.11379 0.00000 0.00000 -0.00002 -0.00002 -3.11381 D47 -0.87113 0.00000 0.00000 0.00005 0.00005 -0.87108 D48 1.13505 0.00001 0.00000 0.00005 0.00005 1.13510 D49 -0.00007 0.00000 0.00000 0.00023 0.00023 0.00016 D50 -2.90008 0.00000 0.00000 0.00010 0.00010 -2.89997 D51 2.90000 0.00000 0.00000 0.00013 0.00013 2.90014 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.60118 0.00000 0.00000 -0.00044 -0.00044 0.60074 D54 -2.99636 0.00000 0.00000 0.00014 0.00014 -2.99622 D55 -1.13880 0.00000 0.00000 0.00001 0.00001 -1.13879 D56 -2.78327 0.00000 0.00000 -0.00031 -0.00031 -2.78357 D57 -0.09762 0.00000 0.00000 0.00028 0.00028 -0.09734 D58 1.75994 0.00000 0.00000 0.00015 0.00015 1.76009 D59 -1.13267 0.00000 0.00000 -0.00012 -0.00012 -1.13279 D60 2.90786 0.00000 0.00000 -0.00021 -0.00021 2.90765 D61 0.90168 -0.00001 0.00000 -0.00020 -0.00020 0.90147 D62 0.98651 0.00000 0.00000 -0.00003 -0.00003 0.98648 D63 -1.25614 0.00000 0.00000 -0.00012 -0.00012 -1.25626 D64 3.02086 -0.00001 0.00000 -0.00012 -0.00012 3.02074 D65 3.11382 0.00000 0.00000 -0.00010 -0.00010 3.11372 D66 0.87117 0.00000 0.00000 -0.00019 -0.00019 0.87098 D67 -1.13501 -0.00001 0.00000 -0.00019 -0.00019 -1.13520 D68 0.45503 0.00000 0.00000 -0.00068 -0.00068 0.45435 D69 -1.26674 0.00000 0.00000 -0.00103 -0.00103 -1.26777 D70 -0.45495 0.00000 0.00000 0.00039 0.00039 -0.45456 D71 1.26687 0.00000 0.00000 0.00058 0.00058 1.26745 D72 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D73 1.76595 0.00000 0.00000 -0.00045 -0.00045 1.76549 D74 -2.00981 -0.00001 0.00000 0.00018 0.00018 -2.00963 D75 -1.76566 0.00000 0.00000 -0.00047 -0.00047 -1.76613 D76 0.00029 0.00000 0.00000 -0.00094 -0.00094 -0.00065 D77 2.50772 0.00000 0.00000 -0.00031 -0.00031 2.50741 D78 2.00973 0.00001 0.00000 0.00008 0.00008 2.00981 D79 -2.50750 0.00000 0.00000 -0.00039 -0.00039 -2.50790 D80 -0.00007 0.00000 0.00000 0.00024 0.00024 0.00017 D81 1.91048 0.00000 0.00000 -0.00032 -0.00032 1.91015 D82 -0.09843 0.00000 0.00000 -0.00047 -0.00047 -0.09891 D83 -2.69539 0.00001 0.00000 -0.00002 -0.00002 -2.69541 D84 -1.91048 0.00000 0.00000 0.00035 0.00035 -1.91013 D85 0.09855 0.00000 0.00000 0.00009 0.00009 0.09864 D86 2.69519 0.00000 0.00000 0.00069 0.00069 2.69588 D87 -2.59495 0.00000 0.00000 0.00036 0.00036 -2.59459 D88 2.59493 0.00000 0.00000 -0.00028 -0.00028 2.59465 D89 -0.48274 0.00000 0.00000 0.00031 0.00031 -0.48243 D90 -1.57604 -0.00001 0.00000 -0.00033 -0.00033 -1.57637 D91 1.57605 0.00001 0.00000 0.00031 0.00031 1.57636 D92 0.48275 0.00000 0.00000 -0.00033 -0.00033 0.48242 D93 1.92790 0.00000 0.00000 -0.00038 -0.00038 1.92752 D94 -2.24022 0.00000 0.00000 -0.00042 -0.00042 -2.24064 D95 -0.15771 0.00000 0.00000 -0.00039 -0.00039 -0.15809 D96 -1.92796 0.00000 0.00000 0.00057 0.00057 -1.92739 D97 2.24018 0.00000 0.00000 0.00054 0.00054 2.24072 D98 0.15766 0.00000 0.00000 0.00054 0.00054 0.15820 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.812060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5582 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5151 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0955 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,15) 2.3156 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4078 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0883 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3153 -DE/DX = 0.0 ! ! R17 R(7,20) 2.3514 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R21 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(17,21) 1.098 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4245 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4245 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7312 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6632 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.2788 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.4984 -DE/DX = 0.0 ! ! A5 A(6,1,13) 107.6813 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.6681 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7308 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2787 -DE/DX = 0.0 ! ! A9 A(1,2,14) 111.6635 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.6826 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.4983 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.6674 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.2471 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5329 -DE/DX = 0.0 ! ! A15 A(2,3,15) 93.7266 -DE/DX = 0.0 ! ! A16 A(4,3,9) 119.2249 -DE/DX = 0.0 ! ! A17 A(4,3,15) 98.9679 -DE/DX = 0.0 ! ! A18 A(9,3,15) 99.652 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.4545 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.2856 -DE/DX = 0.0 ! ! A21 A(5,4,10) 119.779 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.4523 -DE/DX = 0.0 ! ! A23 A(4,5,11) 119.7793 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.2866 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2439 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.5315 -DE/DX = 0.0 ! ! A27 A(1,6,16) 93.7333 -DE/DX = 0.0 ! ! A28 A(5,6,12) 119.2238 -DE/DX = 0.0 ! ! A29 A(5,6,16) 98.974 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6523 -DE/DX = 0.0 ! ! A31 A(1,7,20) 123.5197 -DE/DX = 0.0 ! ! A32 A(2,14,20) 123.5219 -DE/DX = 0.0 ! ! A33 A(3,15,16) 106.8139 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.4694 -DE/DX = 0.0 ! ! A35 A(3,15,23) 106.8876 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.1103 -DE/DX = 0.0 ! ! A37 A(16,15,23) 108.9971 -DE/DX = 0.0 ! ! A38 A(18,15,23) 114.2795 -DE/DX = 0.0 ! ! A39 A(6,16,15) 106.8206 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4794 -DE/DX = 0.0 ! ! A41 A(6,16,22) 106.8893 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.1052 -DE/DX = 0.0 ! ! A43 A(15,16,22) 108.9938 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2762 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.0597 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8881 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.8871 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.7876 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.7867 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.3902 -DE/DX = 0.0 ! ! A51 A(7,20,14) 60.4389 -DE/DX = 0.0 ! ! A52 A(7,20,17) 104.4817 -DE/DX = 0.0 ! ! A53 A(14,20,17) 104.4802 -DE/DX = 0.0 ! ! A54 A(16,22,17) 106.8833 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8827 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0071 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 119.7047 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -123.7585 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 123.773 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -116.5295 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0074 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -119.6892 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0083 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 116.5452 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -32.6291 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 172.5755 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 70.0205 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -157.5841 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 47.6206 -DE/DX = 0.0 ! ! D15 D(7,1,6,16) -54.9344 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 87.9862 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -66.8092 -DE/DX = 0.0 ! ! D18 D(13,1,6,16) -169.3641 -DE/DX = 0.0 ! ! D19 D(2,1,7,20) -24.1221 -DE/DX = 0.0 ! ! D20 D(6,1,7,20) 101.4491 -DE/DX = 0.0 ! ! D21 D(13,1,7,20) -142.8322 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.6159 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) -172.5746 -DE/DX = 0.0 ! ! D24 D(1,2,3,15) -70.0232 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -87.9998 -DE/DX = 0.0 ! ! D26 D(8,2,3,9) 66.8097 -DE/DX = 0.0 ! ! D27 D(8,2,3,15) 169.3611 -DE/DX = 0.0 ! ! D28 D(14,2,3,4) 157.5708 -DE/DX = 0.0 ! ! D29 D(14,2,3,9) -47.6198 -DE/DX = 0.0 ! ! D30 D(14,2,3,15) 54.9317 -DE/DX = 0.0 ! ! D31 D(1,2,14,20) 24.111 -DE/DX = 0.0 ! ! D32 D(3,2,14,20) -101.4598 -DE/DX = 0.0 ! ! D33 D(8,2,14,20) 142.8206 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -34.4354 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 159.4748 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 171.6736 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 5.5838 -DE/DX = 0.0 ! ! D38 D(15,3,4,5) 65.2472 -DE/DX = 0.0 ! ! D39 D(15,3,4,10) -100.8426 -DE/DX = 0.0 ! ! D40 D(2,3,15,16) 64.8991 -DE/DX = 0.0 ! ! D41 D(2,3,15,18) -166.6058 -DE/DX = 0.0 ! ! D42 D(2,3,15,23) -51.66 -DE/DX = 0.0 ! ! D43 D(4,3,15,16) -56.522 -DE/DX = 0.0 ! ! D44 D(4,3,15,18) 71.9731 -DE/DX = 0.0 ! ! D45 D(4,3,15,23) -173.0811 -DE/DX = 0.0 ! ! D46 D(9,3,15,16) -178.4071 -DE/DX = 0.0 ! ! D47 D(9,3,15,18) -49.912 -DE/DX = 0.0 ! ! D48 D(9,3,15,23) 65.0338 -DE/DX = 0.0 ! ! D49 D(3,4,5,6) -0.0041 -DE/DX = 0.0 ! ! D50 D(3,4,5,11) -166.1621 -DE/DX = 0.0 ! ! D51 D(10,4,5,6) 166.158 -DE/DX = 0.0 ! ! D52 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 34.4448 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -171.6788 -DE/DX = 0.0 ! ! D55 D(4,5,6,16) -65.2487 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -159.4695 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) -5.5932 -DE/DX = 0.0 ! ! D58 D(11,5,6,16) 100.8369 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) -64.8972 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 166.6081 -DE/DX = 0.0 ! ! D61 D(1,6,16,22) 51.6624 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) 56.5231 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -71.9716 -DE/DX = 0.0 ! ! D64 D(5,6,16,22) 173.0827 -DE/DX = 0.0 ! ! D65 D(12,6,16,15) 178.409 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) 49.9143 -DE/DX = 0.0 ! ! D67 D(12,6,16,22) -65.0315 -DE/DX = 0.0 ! ! D68 D(1,7,20,14) 26.0715 -DE/DX = 0.0 ! ! D69 D(1,7,20,17) -72.579 -DE/DX = 0.0 ! ! D70 D(2,14,20,7) -26.0666 -DE/DX = 0.0 ! ! D71 D(2,14,20,17) 72.5865 -DE/DX = 0.0 ! ! D72 D(3,15,16,6) -0.0002 -DE/DX = 0.0 ! ! D73 D(3,15,16,19) 101.1813 -DE/DX = 0.0 ! ! D74 D(3,15,16,22) -115.1536 -DE/DX = 0.0 ! ! D75 D(18,15,16,6) -101.1651 -DE/DX = 0.0 ! ! D76 D(18,15,16,19) 0.0164 -DE/DX = 0.0 ! ! D77 D(18,15,16,22) 143.6815 -DE/DX = 0.0 ! ! D78 D(23,15,16,6) 115.1492 -DE/DX = 0.0 ! ! D79 D(23,15,16,19) -143.6693 -DE/DX = 0.0 ! ! D80 D(23,15,16,22) -0.0042 -DE/DX = 0.0 ! ! D81 D(3,15,23,17) 109.4622 -DE/DX = 0.0 ! ! D82 D(16,15,23,17) -5.6396 -DE/DX = 0.0 ! ! D83 D(18,15,23,17) -154.4346 -DE/DX = 0.0 ! ! D84 D(6,16,22,17) -109.4627 -DE/DX = 0.0 ! ! D85 D(15,16,22,17) 5.6463 -DE/DX = 0.0 ! ! D86 D(19,16,22,17) 154.4228 -DE/DX = 0.0 ! ! D87 D(21,17,20,7) -148.6799 -DE/DX = 0.0 ! ! D88 D(21,17,20,14) 148.6787 -DE/DX = 0.0 ! ! D89 D(22,17,20,7) -27.659 -DE/DX = 0.0 ! ! D90 D(22,17,20,14) -90.3004 -DE/DX = 0.0 ! ! D91 D(23,17,20,7) 90.3008 -DE/DX = 0.0 ! ! D92 D(23,17,20,14) 27.6594 -DE/DX = 0.0 ! ! D93 D(20,17,22,16) 110.4606 -DE/DX = 0.0 ! ! D94 D(21,17,22,16) -128.355 -DE/DX = 0.0 ! ! D95 D(23,17,22,16) -9.0359 -DE/DX = 0.0 ! ! D96 D(20,17,23,15) -110.4638 -DE/DX = 0.0 ! ! D97 D(21,17,23,15) 128.353 -DE/DX = 0.0 ! ! D98 D(22,17,23,15) 9.0333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729602 -0.779007 1.440597 2 6 0 -0.729576 0.779152 1.440563 3 6 0 -1.176118 1.364569 0.116390 4 6 0 -2.118363 0.703880 -0.657148 5 6 0 -2.118347 -0.703876 -0.657128 6 6 0 -1.176000 -1.364482 0.116386 7 1 0 0.253224 -1.183436 1.706479 8 1 0 -1.419144 1.141994 2.215423 9 1 0 -1.073790 2.444731 0.022316 10 1 0 -2.683904 1.244374 -1.413736 11 1 0 -2.683873 -1.244408 -1.413698 12 1 0 -1.073696 -2.444655 0.022410 13 1 0 -1.419291 -1.141795 2.215371 14 1 0 0.253299 1.183565 1.706301 15 6 0 0.739868 0.694545 -0.998149 16 6 0 0.739774 -0.694672 -0.998066 17 6 0 2.431847 -0.000058 0.334777 18 1 0 0.459904 1.344487 -1.810369 19 1 0 0.459933 -1.344600 -1.810348 20 1 0 2.264945 -0.000002 1.420685 21 1 0 3.508481 -0.000086 0.119218 22 8 0 1.823115 -1.148053 -0.249014 23 8 0 1.823172 1.147934 -0.249104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558158 0.000000 3 C 2.558871 1.515107 0.000000 4 C 2.920299 2.516900 1.386613 0.000000 5 C 2.516885 2.920336 2.400956 1.407756 0.000000 6 C 1.515120 2.558887 2.729051 2.400943 1.386630 7 H 1.095538 2.210963 3.326219 3.843582 3.382450 8 H 2.183132 1.098893 2.124746 2.988731 3.485351 9 H 3.538711 2.214512 1.089068 2.140879 3.386217 10 H 4.007566 3.490395 2.151546 1.088300 2.165176 11 H 3.490383 4.007602 3.379535 2.165178 1.088298 12 H 2.214507 3.538716 3.811760 3.386208 2.140883 13 H 1.098891 2.183133 3.278218 3.485194 2.988595 14 H 2.210968 1.095541 2.145650 3.382420 3.843557 15 C 3.205961 2.848464 2.315628 2.878516 3.200198 16 C 2.848378 3.205941 3.025413 3.200175 2.878398 17 C 3.438657 3.438681 3.863588 4.709974 4.709936 18 H 4.061150 3.507568 2.527721 2.896163 3.489002 19 H 3.507640 4.061242 3.705210 3.489091 2.896199 20 H 3.094278 3.094291 3.924813 4.901656 4.901632 21 H 4.507117 4.507138 4.879320 5.723608 5.723567 22 O 3.083398 3.617322 3.929655 4.373954 3.987351 23 O 3.617298 3.083423 3.029233 3.987403 4.373929 6 7 8 9 10 6 C 0.000000 7 H 2.145659 0.000000 8 H 3.278337 2.909203 0.000000 9 H 3.811745 4.214376 2.574124 0.000000 10 H 3.379524 4.925112 3.844593 2.468920 0.000000 11 H 2.151571 4.285529 4.523823 4.273669 2.488782 12 H 1.089069 2.487465 4.218138 4.889386 4.273666 13 H 2.124739 1.748718 2.283788 4.218060 4.523656 14 H 3.326149 2.367001 1.748713 2.487471 4.285498 15 C 3.025282 3.328461 3.897254 2.719164 3.492455 16 C 2.315348 2.791090 4.284948 3.766436 3.956545 17 C 3.863406 2.833434 4.435228 4.285338 5.547686 18 H 3.705008 4.336051 4.447340 2.630872 3.170311 19 H 2.527643 3.526582 5.091259 4.479955 4.091919 20 H 3.924679 2.351429 3.938055 4.367987 5.837253 21 H 4.879134 3.810041 5.475391 5.194587 6.499559 22 O 3.029034 2.507940 4.672259 4.623178 5.233880 23 O 3.929484 3.424080 4.072658 3.185552 4.656114 11 12 13 14 15 11 H 0.000000 12 H 2.468941 0.000000 13 H 3.844455 2.574093 0.000000 14 H 4.925081 4.214307 2.909297 0.000000 15 C 3.956542 3.766316 4.284953 2.791047 0.000000 16 C 3.492322 2.718913 3.897134 3.328368 1.389217 17 C 5.547627 4.285145 4.435252 2.833393 2.263175 18 H 4.091829 4.479801 5.091125 3.526408 1.077268 19 H 3.170313 2.630807 4.447362 4.336028 2.212724 20 H 5.837215 4.367841 3.938124 2.351410 2.942621 21 H 6.499494 5.194386 5.475427 3.809997 3.065329 22 O 4.656040 3.185336 4.072644 3.424036 2.264905 23 O 5.233835 4.623014 4.672265 2.507863 1.392902 16 17 18 19 20 16 C 0.000000 17 C 2.263200 0.000000 18 H 2.212766 3.209052 0.000000 19 H 1.077274 3.209019 2.689088 0.000000 20 H 2.942631 1.098660 3.937707 3.937714 0.000000 21 H 3.065374 1.098001 3.850325 3.850272 1.800055 22 O 1.392933 1.424521 3.241748 2.081985 2.073917 23 O 2.264927 1.424531 2.081990 3.241702 2.073913 21 22 23 21 H 0.000000 22 O 2.072169 0.000000 23 O 2.072167 2.295987 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 -0.792572 -0.778931 1.416782 2 6 0 -0.792609 0.779228 1.416636 3 6 0 -1.194105 1.364531 0.078065 4 6 0 -2.109603 0.703746 -0.726870 5 6 0 -2.109530 -0.704010 -0.726747 6 6 0 -1.193874 -1.364520 0.078265 7 1 0 0.180710 -1.183298 1.715803 8 1 0 -1.508021 1.142095 2.167688 9 1 0 -1.088696 2.444691 -0.012570 10 1 0 -2.649237 1.244161 -1.502204 11 1 0 -2.649105 -1.244621 -1.501983 12 1 0 -1.088404 -2.444695 -0.012117 13 1 0 -1.508072 -1.141694 2.167796 14 1 0 0.180693 1.183703 1.715456 15 6 0 0.758531 0.694512 -0.970943 16 6 0 0.758491 -0.694706 -0.970762 17 6 0 2.404459 0.000077 0.418533 18 1 0 0.506189 1.344384 -1.792220 19 1 0 0.506328 -1.344704 -1.792002 20 1 0 2.200902 0.000204 1.498170 21 1 0 3.487771 0.000081 0.239534 22 8 0 1.815880 -1.147986 -0.185442 23 8 0 1.815846 1.148001 -0.185697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100540 1.0126950 0.9486290 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 2 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 3 2PX -0.00002 0.00001 -0.00006 -0.00013 -0.00015 4 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 5 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 6 3S 0.00049 0.00006 0.00051 -0.00023 0.00028 7 3PX 0.00003 0.00012 0.00002 0.00054 0.00141 8 3PY 0.00010 -0.00017 -0.00001 0.00019 0.00084 9 3PZ -0.00032 0.00033 -0.00041 -0.00027 -0.00056 10 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 13 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 14 4XZ 0.00002 -0.00003 0.00003 0.00001 0.00003 15 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 17 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 18 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 19 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 20 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 21 3S -0.00011 0.00048 0.00051 -0.00023 -0.00029 22 3PX 0.00010 0.00007 0.00002 0.00054 -0.00141 23 3PY 0.00020 -0.00004 0.00001 -0.00019 0.00084 24 3PZ 0.00042 -0.00019 -0.00041 -0.00027 0.00056 25 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 26 4YY -0.00001 -0.00001 -0.00002 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47 2S 0.00011 0.00000 -0.00007 -0.00010 0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 51 3S -0.00115 0.00020 0.00019 0.00040 0.00110 52 3PX -0.00045 0.00010 0.00024 -0.00002 0.00054 53 3PY 0.00014 -0.00023 -0.00025 0.00017 -0.00035 54 3PZ -0.00026 0.00011 0.00019 -0.00007 0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 57 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 62 2S -0.00004 0.00010 -0.00007 -0.00010 -0.00006 63 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 64 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 65 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 66 3S 0.00059 -0.00101 0.00019 0.00041 -0.00110 67 3PX 0.00025 -0.00039 0.00024 -0.00002 -0.00054 68 3PY 0.00026 -0.00005 0.00025 -0.00017 -0.00035 69 3PZ 0.00019 -0.00021 0.00019 -0.00007 -0.00056 70 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 71 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 72 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 73 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 74 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 75 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 76 6 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 77 2S 0.00006 -0.00014 0.00012 -0.00041 -0.00085 78 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 80 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 81 3S -0.00059 0.00099 -0.00079 0.00148 0.00369 82 3PX -0.00008 -0.00010 -0.00019 0.00090 0.00076 83 3PY -0.00030 0.00039 -0.00067 0.00036 0.00137 84 3PZ -0.00015 -0.00018 -0.00037 0.00000 -0.00002 85 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 86 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 87 4ZZ 0.00001 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0.00023 107 15 C 1S 0.00001 0.00000 -0.00012 0.70308 -0.70132 108 2S 0.00029 0.00011 -0.00038 0.03465 -0.03555 109 2PX 0.00026 0.00000 0.00006 0.00041 -0.00036 110 2PY 0.00014 0.00005 0.00014 0.00024 0.00010 111 2PZ 0.00021 0.00001 0.00002 0.00060 -0.00067 112 3S -0.00225 -0.00013 0.00089 -0.00719 0.01898 113 3PX -0.00109 0.00021 0.00066 0.00005 0.00024 114 3PY -0.00062 -0.00017 -0.00057 -0.00047 -0.00480 115 3PZ -0.00093 0.00027 0.00080 -0.00081 0.00264 116 4XX 0.00012 -0.00001 0.00007 -0.00640 0.00610 117 4YY 0.00012 -0.00009 -0.00003 -0.00646 0.00589 118 4ZZ 0.00006 -0.00003 -0.00003 -0.00636 0.00603 119 4XY 0.00007 0.00004 -0.00004 0.00009 0.00002 120 4XZ 0.00007 0.00000 0.00018 0.00019 -0.00019 121 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 122 16 C 1S -0.00001 0.00001 -0.00012 0.70098 0.70342 123 2S 0.00001 0.00031 -0.00038 0.03455 0.03566 124 2PX -0.00009 0.00025 0.00006 0.00041 0.00036 125 2PY 0.00001 -0.00015 -0.00014 -0.00024 0.00010 126 2PZ -0.00007 0.00020 0.00002 0.00060 0.00067 127 3S 0.00066 -0.00216 0.00089 -0.00713 -0.01900 128 3PX 0.00057 -0.00095 0.00066 0.00005 -0.00024 129 3PY -0.00006 0.00064 0.00057 0.00048 -0.00480 130 3PZ 0.00057 -0.00078 0.00080 -0.00080 -0.00264 131 4XX -0.00006 0.00011 0.00007 -0.00638 -0.00612 132 4YY -0.00012 0.00008 -0.00003 -0.00644 -0.00590 133 4ZZ -0.00005 0.00005 -0.00003 -0.00634 -0.00605 134 4XY -0.00001 -0.00008 0.00004 -0.00009 0.00002 135 4XZ -0.00003 0.00007 0.00018 0.00019 0.00019 136 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 137 17 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 138 2S 0.00020 0.00029 0.04864 -0.00058 0.00000 139 2PX -0.00009 -0.00013 -0.00077 -0.00008 0.00000 140 2PY 0.00035 -0.00024 0.00000 0.00000 0.00008 141 2PZ -0.00012 -0.00017 -0.00066 -0.00010 0.00000 142 3S -0.00163 -0.00234 -0.01350 0.00274 0.00000 143 3PX 0.00024 0.00035 0.00060 -0.00136 0.00000 144 3PY -0.00093 0.00065 0.00000 0.00000 0.00025 145 3PZ 0.00033 0.00048 -0.00001 -0.00099 0.00000 146 4XX 0.00005 0.00007 -0.00875 0.00007 0.00000 147 4YY 0.00022 0.00032 -0.00875 0.00003 0.00000 148 4ZZ 0.00006 0.00008 -0.00878 0.00002 0.00000 149 4XY -0.00011 0.00008 0.00000 0.00000 0.00002 150 4XZ 0.00005 0.00008 0.00006 0.00025 0.00000 151 4YZ -0.00014 0.00009 0.00000 0.00000 0.00003 152 18 H 1S 0.00010 0.00007 0.00006 -0.00026 0.00012 153 2S 0.00001 0.00012 0.00039 0.00140 -0.00070 154 19 H 1S 0.00003 0.00011 0.00006 -0.00026 -0.00012 155 2S 0.00011 0.00005 0.00039 0.00139 0.00070 156 20 H 1S 0.00006 0.00009 -0.00007 -0.00013 0.00000 157 2S 0.00010 0.00014 0.00276 -0.00005 0.00000 158 21 H 1S 0.00010 0.00015 -0.00018 -0.00007 0.00000 159 2S 0.00008 0.00011 0.00240 0.00015 0.00000 160 22 O 1S -0.17490 0.97717 -0.00007 -0.00003 -0.00014 161 2S -0.00447 0.02534 0.00001 0.00009 -0.00035 162 2PX 0.00005 -0.00026 -0.00009 0.00008 0.00006 163 2PY -0.00018 0.00086 0.00000 0.00004 -0.00003 164 2PZ 0.00003 -0.00009 -0.00006 0.00006 0.00002 165 3S -0.00251 0.01296 0.00114 0.00000 0.00352 166 3PX 0.00017 -0.00033 0.00053 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-0.004118 -0.014417 -0.000445 0.000461 3 C 0.002383 -0.033808 0.109684 -0.006323 0.000261 -0.018634 4 C 0.001689 0.003493 -0.016888 -0.022835 -0.000126 -0.004215 5 C -0.005868 0.001073 -0.022842 -0.016915 -0.000126 0.002108 6 C -0.039439 0.001388 -0.006325 0.109716 0.000261 0.001041 7 H -0.042571 -0.012410 0.000554 -0.010498 -0.000290 -0.000050 8 H -0.012450 -0.042574 0.002064 0.000341 -0.000014 -0.000059 9 H -0.000112 -0.000666 -0.008905 0.001099 -0.000038 -0.000380 10 H -0.000001 -0.000199 0.000631 -0.000074 0.000000 0.000298 11 H -0.000050 0.000017 -0.000074 0.000631 0.000000 0.000020 12 H -0.000656 -0.000156 0.001100 -0.008909 -0.000038 -0.000034 13 H 0.602105 0.004406 0.000341 0.002065 -0.000014 0.000003 14 H 0.004406 0.605946 -0.010504 0.000554 -0.000290 0.000522 15 C 0.000341 -0.010504 4.923696 0.490186 -0.058169 0.381022 16 C 0.002065 0.000554 0.490186 4.923727 -0.058171 -0.042182 17 C -0.000014 -0.000290 -0.058169 -0.058171 4.669087 0.005649 18 H 0.000003 0.000522 0.381022 -0.042182 0.005649 0.540712 19 H -0.000059 -0.000050 -0.042181 0.381023 0.005648 -0.000192 20 H 0.000088 -0.001799 0.004885 0.004884 0.360630 -0.000393 21 H -0.000002 0.000259 0.003980 0.003981 0.366200 0.000082 22 O 0.000029 0.000123 -0.039161 0.230621 0.255641 0.002500 23 O -0.000028 0.013073 0.230637 -0.039162 0.255627 -0.036733 19 20 21 22 23 1 C 0.000462 0.000522 0.000065 -0.004491 0.000321 2 C 0.000286 0.000523 0.000065 0.000320 -0.004493 3 C 0.001042 0.000713 -0.000074 -0.000388 -0.010799 4 C 0.002107 -0.000061 0.000006 0.000474 0.000580 5 C -0.004215 -0.000061 0.000006 0.000580 0.000474 6 C -0.018647 0.000713 -0.000074 -0.010802 -0.000389 7 H 0.000522 -0.001798 0.000258 0.013069 0.000123 8 H 0.000003 0.000088 -0.000002 -0.000028 0.000029 9 H -0.000034 0.000009 0.000000 -0.000011 0.000524 10 H 0.000020 0.000000 0.000000 0.000001 -0.000014 11 H 0.000298 0.000000 0.000000 -0.000014 0.000001 12 H -0.000381 0.000009 0.000000 0.000524 -0.000011 13 H -0.000059 0.000088 -0.000002 0.000029 -0.000028 14 H -0.000050 -0.001799 0.000259 0.000123 0.013073 15 C -0.042181 0.004885 0.003980 -0.039161 0.230637 16 C 0.381023 0.004884 0.003981 0.230621 -0.039162 17 C 0.005648 0.360630 0.366200 0.255641 0.255627 18 H -0.000192 -0.000393 0.000082 0.002500 -0.036733 19 H 0.540733 -0.000394 0.000082 -0.036734 0.002500 20 H -0.000394 0.665396 -0.072749 -0.050904 -0.050903 21 H 0.000082 -0.072749 0.618341 -0.035479 -0.035478 22 O -0.036734 -0.050904 -0.035479 8.190609 -0.042474 23 O 0.002500 -0.050903 -0.035478 -0.042474 8.190584 Mulliken charges: 1 1 C -0.285497 2 C -0.285511 3 C -0.149476 4 C -0.110660 5 C -0.110662 6 C -0.149479 7 H 0.146522 8 H 0.146376 9 H 0.122805 10 H 0.115827 11 H 0.115826 12 H 0.122808 13 H 0.146377 14 H 0.146525 15 C 0.074807 16 C 0.074787 17 C 0.199162 18 H 0.168165 19 H 0.168159 20 H 0.140604 21 H 0.150533 22 O -0.474007 23 O -0.473990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007402 2 C 0.007390 3 C -0.026671 4 C 0.005166 5 C 0.005163 6 C -0.026671 15 C 0.242972 16 C 0.242946 17 C 0.490298 22 O -0.474007 23 O -0.473990 Electronic spatial extent (au): = 1462.9363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0004 XZ= 2.5914 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0004 XZ= 2.5914 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3442 YYY= -0.0011 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0017 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0006 YYZ= -4.6289 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3995 YYYY= -454.0307 ZZZZ= -400.8074 XXXY= 0.0041 XXXZ= 25.2343 YYYX= -0.0003 YYYZ= 0.0004 ZZZX= -1.4106 ZZZY= -0.0025 XXYY= -270.3238 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0025 YYXZ= 2.4751 ZZXY= -0.0007 N-N= 6.505228634960D+02 E-N=-2.466014292423D+03 KE= 4.958562945150D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026239 2 O -19.176828 29.026270 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889951 7 O -10.186412 15.884565 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142240 28 O -0.441062 1.574471 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719080 32 O -0.384144 1.292314 33 O -0.373262 1.574623 34 O -0.355250 2.367364 35 O -0.348812 1.413686 36 O -0.328576 1.796839 37 O -0.319424 1.469876 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185601 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939873 45 V 0.112319 0.984336 46 V 0.119120 1.771726 47 V 0.122465 1.841692 48 V 0.123158 1.000074 49 V 0.135169 1.073538 50 V 0.144246 1.535749 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171448 1.388950 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197720 2.353038 57 V 0.203004 1.219677 58 V 0.228815 1.314942 59 V 0.236115 1.143406 60 V 0.242696 1.411921 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752512 65 V 0.370111 2.525419 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842597 69 V 0.491399 1.615900 70 V 0.508273 2.036063 71 V 0.523157 2.095904 72 V 0.546507 2.522753 73 V 0.547872 1.755651 74 V 0.548669 2.108020 75 V 0.568897 2.371416 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942364 80 V 0.636317 2.359066 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399730 84 V 0.722948 2.418594 85 V 0.740950 2.512552 86 V 0.751916 2.579597 87 V 0.775339 2.173994 88 V 0.795756 2.393436 89 V 0.798762 2.614823 90 V 0.810663 2.533623 91 V 0.828479 2.500892 92 V 0.841995 2.285387 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597232 96 V 0.884471 2.488873 97 V 0.885196 2.711248 98 V 0.887090 2.867994 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656078 102 V 0.940278 2.589280 103 V 0.951221 2.714832 104 V 1.007968 2.256234 105 V 1.014398 2.335466 106 V 1.022972 2.836242 107 V 1.027192 2.465814 108 V 1.092046 3.076254 109 V 1.099176 2.655334 110 V 1.114142 2.822322 111 V 1.149190 2.615961 112 V 1.151810 2.999931 113 V 1.189379 2.470831 114 V 1.204062 2.547919 115 V 1.251297 2.394834 116 V 1.264443 2.522739 117 V 1.367271 2.620180 118 V 1.370432 2.851948 119 V 1.398344 2.557564 120 V 1.427156 2.655779 121 V 1.432168 2.569783 122 V 1.438606 2.643349 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847914 130 V 1.723417 2.955698 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223167 136 V 1.885291 3.368958 137 V 1.908434 3.243745 138 V 1.935589 3.247648 139 V 1.958243 3.420390 140 V 1.976491 3.549541 141 V 1.978281 3.713165 142 V 1.981006 3.536716 143 V 2.000548 3.502648 144 V 2.019345 3.666132 145 V 2.041528 3.521299 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140781 3.517673 149 V 2.160263 3.640897 150 V 2.230030 3.505800 151 V 2.254890 3.549560 152 V 2.262093 3.557702 153 V 2.279789 3.600080 154 V 2.291937 3.680189 155 V 2.309524 3.817480 156 V 2.318515 3.601862 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875187 160 V 2.448045 3.771085 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522273 3.909365 164 V 2.545401 4.007243 165 V 2.598869 4.362494 166 V 2.627361 4.427675 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692962 4.304412 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765835 4.302921 173 V 2.803848 4.577472 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916534 178 V 3.131140 4.838646 179 V 4.006179 10.862386 180 V 4.105674 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394785 183 V 4.268109 10.249957 184 V 4.362041 10.479333 185 V 4.370215 10.258818 186 V 4.448551 10.340455 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562945150D+02 1\1\GINC-CX1-1-12-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\24-Jan-201 7\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-0.7296018 66,-0.7790067772,1.4405974142\C,-0.7295763188,0.7791515825,1.440563455 4\C,-1.1761180456,1.3645692113,0.1163896602\C,-2.1183628634,0.70388020 13,-0.657147819\C,-2.118346664,-0.7038757843,-0.657128207\C,-1.1759998 934,-1.3644821411,0.1163864743\H,0.253224191,-1.1834356101,1.706479311 4\H,-1.4191440948,1.1419935634,2.2154232696\H,-1.07379037,2.4447307866 ,0.0223155521\H,-2.6839040308,1.2443739477,-1.4137361103\H,-2.68387301 18,-1.2444081532,-1.4136975894\H,-1.0736962408,-2.4446554732,0.0224103 328\H,-1.4192914993,-1.141794868,2.2153707195\H,0.2532986833,1.1835649 864,1.706301053\C,0.7398680856,0.6945453121,-0.9981492795\C,0.73977352 08,-0.694672002,-0.998066028\C,2.4318472233,-0.0000581099,0.3347771485 \H,0.4599041636,1.3444871557,-1.8103693949\H,0.4599330602,-1.344600420 2,-1.8103484373\H,2.2649454489,-0.0000016644,1.4206852981\H,3.50848105 24,-0.0000856957,0.1192181374\O,1.8231147267,-1.1480530187,-0.24901424 26\O,1.823171743,1.1479339711,-0.2491037183\\Version=ES64L-G09RevD.01\ State=1-A\HF=-500.488669\RMSD=8.174e-09\RMSF=1.445e-05\Dipole=0.111432 7,0.0000436,-0.1023559\Quadrupole=-1.0453156,-1.3285425,2.3738581,0.00 01176,2.0469553,0.0000029\PG=C01 [X(C9H12O2)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 57 minutes 24.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Jan 24 15:47:22 2017. 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,-0.729601866,-0.7790067772,1.4405974142 C,0,-0.7295763188,0.7791515825,1.4405634554 C,0,-1.1761180456,1.3645692113,0.1163896602 C,0,-2.1183628634,0.7038802013,-0.657147819 C,0,-2.118346664,-0.7038757843,-0.657128207 C,0,-1.1759998934,-1.3644821411,0.1163864743 H,0,0.253224191,-1.1834356101,1.7064793114 H,0,-1.4191440948,1.1419935634,2.2154232696 H,0,-1.07379037,2.4447307866,0.0223155521 H,0,-2.6839040308,1.2443739477,-1.4137361103 H,0,-2.6838730118,-1.2444081532,-1.4136975894 H,0,-1.0736962408,-2.4446554732,0.0224103328 H,0,-1.4192914993,-1.141794868,2.2153707195 H,0,0.2532986833,1.1835649864,1.706301053 C,0,0.7398680856,0.6945453121,-0.9981492795 C,0,0.7397735208,-0.694672002,-0.998066028 C,0,2.4318472233,-0.0000581099,0.3347771485 H,0,0.4599041636,1.3444871557,-1.8103693949 H,0,0.4599330602,-1.3446004202,-1.8103484373 H,0,2.2649454489,-0.0000016644,1.4206852981 H,0,3.5084810524,-0.0000856957,0.1192181374 O,0,1.8231147267,-1.1480530187,-0.2490142426 O,0,1.823171743,1.1479339711,-0.2491037183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5582 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5151 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0955 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.3156 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4078 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0883 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3153 calculate D2E/DX2 analytically ! ! R17 R(7,20) 2.3514 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4245 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7312 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.6632 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.2788 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.4984 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 107.6813 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.6681 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.7308 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2787 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 111.6635 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.6826 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.4983 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.6674 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.2471 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.5329 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 93.7266 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 119.2249 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 98.9679 calculate D2E/DX2 analytically ! ! A18 A(9,3,15) 99.652 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.4545 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.2856 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.779 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.4523 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 119.7793 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.2866 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2439 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.5315 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 93.7333 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.2238 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 98.974 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.6523 calculate D2E/DX2 analytically ! ! A31 A(1,7,20) 123.5197 calculate D2E/DX2 analytically ! ! A32 A(2,14,20) 123.5219 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 106.8139 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 88.4694 calculate D2E/DX2 analytically ! ! A35 A(3,15,23) 106.8876 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.1103 calculate D2E/DX2 analytically ! ! A37 A(16,15,23) 108.9971 calculate D2E/DX2 analytically ! ! A38 A(18,15,23) 114.2795 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 106.8206 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.4794 calculate D2E/DX2 analytically ! ! A41 A(6,16,22) 106.8893 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.1052 calculate D2E/DX2 analytically ! ! A43 A(15,16,22) 108.9938 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2762 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.0597 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8881 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.8871 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.7876 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.7867 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.3902 calculate D2E/DX2 analytically ! ! A51 A(7,20,14) 60.4389 calculate D2E/DX2 analytically ! ! A52 A(7,20,17) 104.4817 calculate D2E/DX2 analytically ! ! A53 A(14,20,17) 104.4802 calculate D2E/DX2 analytically ! ! A54 A(16,22,17) 106.8833 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8827 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0071 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.7047 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -123.7585 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 123.773 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -116.5295 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0074 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -119.6892 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0083 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 116.5452 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -32.6291 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 172.5755 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 70.0205 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -157.5841 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 47.6206 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,16) -54.9344 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 87.9862 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -66.8092 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,16) -169.3641 calculate D2E/DX2 analytically ! ! D19 D(2,1,7,20) -24.1221 calculate D2E/DX2 analytically ! ! D20 D(6,1,7,20) 101.4491 calculate D2E/DX2 analytically ! ! D21 D(13,1,7,20) -142.8322 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 32.6159 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) -172.5746 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,15) -70.0232 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -87.9998 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,9) 66.8097 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,15) 169.3611 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,4) 157.5708 calculate D2E/DX2 analytically ! ! D29 D(14,2,3,9) -47.6198 calculate D2E/DX2 analytically ! ! D30 D(14,2,3,15) 54.9317 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,20) 24.111 calculate D2E/DX2 analytically ! ! D32 D(3,2,14,20) -101.4598 calculate D2E/DX2 analytically ! ! D33 D(8,2,14,20) 142.8206 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -34.4354 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 159.4748 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 171.6736 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 5.5838 calculate D2E/DX2 analytically ! ! D38 D(15,3,4,5) 65.2472 calculate D2E/DX2 analytically ! ! D39 D(15,3,4,10) -100.8426 calculate D2E/DX2 analytically ! ! D40 D(2,3,15,16) 64.8991 calculate D2E/DX2 analytically ! ! D41 D(2,3,15,18) -166.6058 calculate D2E/DX2 analytically ! ! D42 D(2,3,15,23) -51.66 calculate D2E/DX2 analytically ! ! D43 D(4,3,15,16) -56.522 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,18) 71.9731 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,23) -173.0811 calculate D2E/DX2 analytically ! ! D46 D(9,3,15,16) -178.4071 calculate D2E/DX2 analytically ! ! D47 D(9,3,15,18) -49.912 calculate D2E/DX2 analytically ! ! D48 D(9,3,15,23) 65.0338 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,6) -0.0041 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,11) -166.1621 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,6) 166.158 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 34.4448 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -171.6788 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,16) -65.2487 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -159.4695 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) -5.5932 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,16) 100.8369 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) -64.8972 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 166.6081 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,22) 51.6624 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) 56.5231 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -71.9716 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,22) 173.0827 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,15) 178.409 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) 49.9143 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,22) -65.0315 calculate D2E/DX2 analytically ! ! D68 D(1,7,20,14) 26.0715 calculate D2E/DX2 analytically ! ! D69 D(1,7,20,17) -72.579 calculate D2E/DX2 analytically ! ! D70 D(2,14,20,7) -26.0666 calculate D2E/DX2 analytically ! ! D71 D(2,14,20,17) 72.5865 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,6) -0.0002 calculate D2E/DX2 analytically ! ! D73 D(3,15,16,19) 101.1813 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,22) -115.1536 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,6) -101.1651 calculate D2E/DX2 analytically ! ! D76 D(18,15,16,19) 0.0164 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,22) 143.6815 calculate D2E/DX2 analytically ! ! D78 D(23,15,16,6) 115.1492 calculate D2E/DX2 analytically ! ! D79 D(23,15,16,19) -143.6693 calculate D2E/DX2 analytically ! ! D80 D(23,15,16,22) -0.0042 calculate D2E/DX2 analytically ! ! D81 D(3,15,23,17) 109.4622 calculate D2E/DX2 analytically ! ! D82 D(16,15,23,17) -5.6396 calculate D2E/DX2 analytically ! ! D83 D(18,15,23,17) -154.4346 calculate D2E/DX2 analytically ! ! D84 D(6,16,22,17) -109.4627 calculate D2E/DX2 analytically ! ! D85 D(15,16,22,17) 5.6463 calculate D2E/DX2 analytically ! ! D86 D(19,16,22,17) 154.4228 calculate D2E/DX2 analytically ! ! D87 D(21,17,20,7) -148.6799 calculate D2E/DX2 analytically ! ! D88 D(21,17,20,14) 148.6787 calculate D2E/DX2 analytically ! ! D89 D(22,17,20,7) -27.659 calculate D2E/DX2 analytically ! ! D90 D(22,17,20,14) -90.3004 calculate D2E/DX2 analytically ! ! D91 D(23,17,20,7) 90.3008 calculate D2E/DX2 analytically ! ! D92 D(23,17,20,14) 27.6594 calculate D2E/DX2 analytically ! ! D93 D(20,17,22,16) 110.4606 calculate D2E/DX2 analytically ! ! D94 D(21,17,22,16) -128.355 calculate D2E/DX2 analytically ! ! D95 D(23,17,22,16) -9.0359 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -110.4638 calculate D2E/DX2 analytically ! ! D97 D(21,17,23,15) 128.353 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,15) 9.0333 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 -0.729602 -0.779007 1.440597 2 6 0 -0.729576 0.779152 1.440563 3 6 0 -1.176118 1.364569 0.116390 4 6 0 -2.118363 0.703880 -0.657148 5 6 0 -2.118347 -0.703876 -0.657128 6 6 0 -1.176000 -1.364482 0.116386 7 1 0 0.253224 -1.183436 1.706479 8 1 0 -1.419144 1.141994 2.215423 9 1 0 -1.073790 2.444731 0.022316 10 1 0 -2.683904 1.244374 -1.413736 11 1 0 -2.683873 -1.244408 -1.413698 12 1 0 -1.073696 -2.444655 0.022410 13 1 0 -1.419291 -1.141795 2.215371 14 1 0 0.253299 1.183565 1.706301 15 6 0 0.739868 0.694545 -0.998149 16 6 0 0.739774 -0.694672 -0.998066 17 6 0 2.431847 -0.000058 0.334777 18 1 0 0.459904 1.344487 -1.810369 19 1 0 0.459933 -1.344600 -1.810348 20 1 0 2.264945 -0.000002 1.420685 21 1 0 3.508481 -0.000086 0.119218 22 8 0 1.823115 -1.148053 -0.249014 23 8 0 1.823172 1.147934 -0.249104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558158 0.000000 3 C 2.558871 1.515107 0.000000 4 C 2.920299 2.516900 1.386613 0.000000 5 C 2.516885 2.920336 2.400956 1.407756 0.000000 6 C 1.515120 2.558887 2.729051 2.400943 1.386630 7 H 1.095538 2.210963 3.326219 3.843582 3.382450 8 H 2.183132 1.098893 2.124746 2.988731 3.485351 9 H 3.538711 2.214512 1.089068 2.140879 3.386217 10 H 4.007566 3.490395 2.151546 1.088300 2.165176 11 H 3.490383 4.007602 3.379535 2.165178 1.088298 12 H 2.214507 3.538716 3.811760 3.386208 2.140883 13 H 1.098891 2.183133 3.278218 3.485194 2.988595 14 H 2.210968 1.095541 2.145650 3.382420 3.843557 15 C 3.205961 2.848464 2.315628 2.878516 3.200198 16 C 2.848378 3.205941 3.025413 3.200175 2.878398 17 C 3.438657 3.438681 3.863588 4.709974 4.709936 18 H 4.061150 3.507568 2.527721 2.896163 3.489002 19 H 3.507640 4.061242 3.705210 3.489091 2.896199 20 H 3.094278 3.094291 3.924813 4.901656 4.901632 21 H 4.507117 4.507138 4.879320 5.723608 5.723567 22 O 3.083398 3.617322 3.929655 4.373954 3.987351 23 O 3.617298 3.083423 3.029233 3.987403 4.373929 6 7 8 9 10 6 C 0.000000 7 H 2.145659 0.000000 8 H 3.278337 2.909203 0.000000 9 H 3.811745 4.214376 2.574124 0.000000 10 H 3.379524 4.925112 3.844593 2.468920 0.000000 11 H 2.151571 4.285529 4.523823 4.273669 2.488782 12 H 1.089069 2.487465 4.218138 4.889386 4.273666 13 H 2.124739 1.748718 2.283788 4.218060 4.523656 14 H 3.326149 2.367001 1.748713 2.487471 4.285498 15 C 3.025282 3.328461 3.897254 2.719164 3.492455 16 C 2.315348 2.791090 4.284948 3.766436 3.956545 17 C 3.863406 2.833434 4.435228 4.285338 5.547686 18 H 3.705008 4.336051 4.447340 2.630872 3.170311 19 H 2.527643 3.526582 5.091259 4.479955 4.091919 20 H 3.924679 2.351429 3.938055 4.367987 5.837253 21 H 4.879134 3.810041 5.475391 5.194587 6.499559 22 O 3.029034 2.507940 4.672259 4.623178 5.233880 23 O 3.929484 3.424080 4.072658 3.185552 4.656114 11 12 13 14 15 11 H 0.000000 12 H 2.468941 0.000000 13 H 3.844455 2.574093 0.000000 14 H 4.925081 4.214307 2.909297 0.000000 15 C 3.956542 3.766316 4.284953 2.791047 0.000000 16 C 3.492322 2.718913 3.897134 3.328368 1.389217 17 C 5.547627 4.285145 4.435252 2.833393 2.263175 18 H 4.091829 4.479801 5.091125 3.526408 1.077268 19 H 3.170313 2.630807 4.447362 4.336028 2.212724 20 H 5.837215 4.367841 3.938124 2.351410 2.942621 21 H 6.499494 5.194386 5.475427 3.809997 3.065329 22 O 4.656040 3.185336 4.072644 3.424036 2.264905 23 O 5.233835 4.623014 4.672265 2.507863 1.392902 16 17 18 19 20 16 C 0.000000 17 C 2.263200 0.000000 18 H 2.212766 3.209052 0.000000 19 H 1.077274 3.209019 2.689088 0.000000 20 H 2.942631 1.098660 3.937707 3.937714 0.000000 21 H 3.065374 1.098001 3.850325 3.850272 1.800055 22 O 1.392933 1.424521 3.241748 2.081985 2.073917 23 O 2.264927 1.424531 2.081990 3.241702 2.073913 21 22 23 21 H 0.000000 22 O 2.072169 0.000000 23 O 2.072167 2.295987 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 -0.792572 -0.778931 1.416782 2 6 0 -0.792609 0.779228 1.416636 3 6 0 -1.194105 1.364531 0.078065 4 6 0 -2.109603 0.703746 -0.726870 5 6 0 -2.109530 -0.704010 -0.726747 6 6 0 -1.193874 -1.364520 0.078265 7 1 0 0.180710 -1.183298 1.715803 8 1 0 -1.508021 1.142095 2.167688 9 1 0 -1.088696 2.444691 -0.012570 10 1 0 -2.649237 1.244161 -1.502204 11 1 0 -2.649105 -1.244621 -1.501983 12 1 0 -1.088404 -2.444695 -0.012117 13 1 0 -1.508072 -1.141694 2.167796 14 1 0 0.180693 1.183703 1.715456 15 6 0 0.758531 0.694512 -0.970943 16 6 0 0.758491 -0.694706 -0.970762 17 6 0 2.404459 0.000077 0.418533 18 1 0 0.506189 1.344384 -1.792220 19 1 0 0.506328 -1.344704 -1.792002 20 1 0 2.200902 0.000204 1.498170 21 1 0 3.487771 0.000081 0.239534 22 8 0 1.815880 -1.147986 -0.185442 23 8 0 1.815846 1.148001 -0.185697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100540 1.0126950 0.9486290 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.497743275576 -1.471965600627 2.677330173906 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 -1.497743275576 -1.471965600627 2.677330173906 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 -1.497743275576 -1.471965600627 2.677330173906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.497743275576 -1.471965600627 2.677330173906 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.497814200314 1.472526958115 2.677053598744 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 -1.497814200314 1.472526958115 2.677053598744 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 -1.497814200314 1.472526958115 2.677053598744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.497814200314 1.472526958115 2.677053598744 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256530682671 2.578590782162 0.147522326678 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 -2.256530682671 2.578590782162 0.147522326678 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 -2.256530682671 2.578590782162 0.147522326678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256530682671 2.578590782162 0.147522326678 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986572429470 1.329887604179 -1.373584587823 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 -3.986572429470 1.329887604179 -1.373584587823 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 -3.986572429470 1.329887604179 -1.373584587823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986572429470 1.329887604179 -1.373584587823 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.986433455709 -1.330385657400 -1.373353102553 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 -3.986433455709 -1.330385657400 -1.373353102553 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 -3.986433455709 -1.330385657400 -1.373353102553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.986433455709 -1.330385657400 -1.373353102553 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.256094798712 -2.578568849073 0.147898805972 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 -2.256094798712 -2.578568849073 0.147898805972 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 -2.256094798712 -2.578568849073 0.147898805972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.256094798712 -2.578568849073 0.147898805972 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.341491933357 -2.236108458503 3.242398325953 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 0.341491933357 -2.236108458503 3.242398325953 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.849746233129 2.158246405077 4.096336601016 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 -2.849746233129 2.158246405077 4.096336601016 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.057337802450 4.619796102595 -0.023754190037 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 -2.057337802450 4.619796102595 -0.023754190037 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.006332766881 2.351124217480 -2.838753548272 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 -5.006332766881 2.351124217480 -2.838753548272 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.006082825301 -2.351992333406 -2.838336882424 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 -5.006082825301 -2.351992333406 -2.838336882424 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.056785312478 -4.619804833391 -0.022897418420 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 -2.056785312478 -4.619804833391 -0.022897418420 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.849843410124 -2.157488279965 4.096541691244 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 -2.849843410124 -2.157488279965 4.096541691244 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.341459686290 2.236874391821 3.241741225118 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 0.341459686290 2.236874391821 3.241741225118 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.433416559268 1.312437051614 -1.834815932230 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 1.433416559268 1.312437051614 -1.834815932230 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 1.433416559268 1.312437051614 -1.834815932230 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.433416559268 1.312437051614 -1.834815932230 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433340824949 -1.312803198619 -1.834473885523 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 1.433340824949 -1.312803198619 -1.834473885523 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 1.433340824949 -1.312803198619 -1.834473885523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433340824949 -1.312803198619 -1.834473885523 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.543769162433 0.000145887534 0.790912648547 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 4.543769162433 0.000145887534 0.790912648547 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 4.543769162433 0.000145887534 0.790912648547 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.543769162433 0.000145887534 0.790912648547 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 0.956559256616 2.540516656703 -3.386804581149 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 0.956559256616 2.540516656703 -3.386804581149 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956821912118 -2.541122386037 -3.386393702481 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 0.956821912118 -2.541122386037 -3.386393702481 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 4.159102142590 0.000385031203 2.831131940055 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 4.159102142590 0.000385031203 2.831131940055 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.590932786724 0.000153531803 0.452654411255 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 6.590932786724 0.000153531803 0.452654411255 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431516100847 -2.169378915921 -0.350434867511 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 3.431516100847 -2.169378915921 -0.350434867511 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 3.431516100847 -2.169378915921 -0.350434867511 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431516100847 -2.169378915921 -0.350434867511 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431450700089 2.169407676834 -0.350915650759 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 3.431450700089 2.169407676834 -0.350915650759 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 3.431450700089 2.169407676834 -0.350915650759 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431450700089 2.169407676834 -0.350915650759 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 650.5228634960 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= 1.05D-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=164758057. 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) = -500.488668969 A.U. after 2 cycles NFock= 2 Conv=0.78D-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= 1.78D+02 8.75D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.94D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.71D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 2 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 3 2PX -0.00002 0.00001 -0.00006 -0.00013 -0.00015 4 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 5 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 6 3S 0.00049 0.00006 0.00051 -0.00023 0.00028 7 3PX 0.00003 0.00012 0.00002 0.00054 0.00141 8 3PY 0.00011 -0.00017 -0.00001 0.00019 0.00084 9 3PZ -0.00032 0.00033 -0.00041 -0.00027 -0.00056 10 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 12 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 13 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 14 4XZ 0.00002 -0.00003 0.00003 0.00001 0.00003 15 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 17 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 18 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 19 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 20 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 21 3S -0.00011 0.00048 0.00051 -0.00023 -0.00029 22 3PX 0.00010 0.00007 0.00002 0.00054 -0.00141 23 3PY 0.00020 -0.00004 0.00001 -0.00019 0.00084 24 3PZ 0.00042 -0.00019 -0.00041 -0.00027 0.00056 25 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 26 4YY -0.00001 -0.00001 -0.00002 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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 0.00000 0.00000 0.00000 -0.00002 176 2S 0.00000 0.00000 -0.00001 0.00000 0.00039 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY -0.00001 0.00000 -0.00009 0.00000 -0.00113 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00039 0.00000 -0.00113 0.00000 0.00661 181 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 182 3PY -0.00063 0.00000 -0.00629 0.00000 -0.00516 183 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.26574 167 3PY 0.00000 0.26979 168 3PZ 0.00000 0.00000 0.30857 169 4XX 0.00000 0.00000 0.00000 0.00104 170 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 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 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00515 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02517 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00162 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 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 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 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 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 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 0.50359 177 2PX 0.00000 0.64787 178 2PY 0.00000 0.00000 0.66559 179 2PZ 0.00000 0.00000 0.00000 0.71654 180 3S 0.45247 0.00000 0.00000 0.00000 0.75619 181 3PX 0.00000 0.20359 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21181 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23213 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00300 0.00000 0.00000 0.00000 -0.00452 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 0.26575 182 3PY 0.00000 0.26980 183 3PZ 0.00000 0.00000 0.30853 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 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 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72499 4 2PY 0.68460 5 2PZ 0.69614 6 3S 0.58932 7 3PX 0.33283 8 3PY 0.27009 9 3PZ 0.28726 10 4XX 0.00505 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00716 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99220 17 2S 0.68132 18 2PX 0.72499 19 2PY 0.68461 20 2PZ 0.69614 21 3S 0.58933 22 3PX 0.33283 23 3PY 0.27010 24 3PZ 0.28726 25 4XX 0.00505 26 4YY -0.00217 27 4ZZ -0.00062 28 4XY 0.00716 29 4XZ 0.00969 30 4YZ 0.00762 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72535 35 2PZ 0.68247 36 3S 0.59619 37 3PX 0.32770 38 3PY 0.24310 39 3PZ 0.25793 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64893 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50003 52 3PX 0.32199 53 3PY 0.20203 54 3PZ 0.30108 55 4XX -0.01177 56 4YY 0.00154 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 C 1S 1.99191 62 2S 0.70501 63 2PX 0.64894 64 2PY 0.74794 65 2PZ 0.68316 66 3S 0.50003 67 3PX 0.32197 68 3PY 0.20204 69 3PZ 0.30108 70 4XX -0.01176 71 4YY 0.00155 72 4ZZ -0.00528 73 4XY 0.00869 74 4XZ 0.00540 75 4YZ 0.00997 76 6 C 1S 1.99262 77 2S 0.70383 78 2PX 0.61234 79 2PY 0.72534 80 2PZ 0.68246 81 3S 0.59623 82 3PX 0.32768 83 3PY 0.24311 84 3PZ 0.25793 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53199 92 2S 0.32148 93 8 H 1S 0.52953 94 2S 0.32410 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53307 98 2S 0.35110 99 11 H 1S 0.53307 100 2S 0.35110 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.53199 106 2S 0.32148 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75708 111 2PZ 0.65430 112 3S 0.49497 113 3PX 0.25387 114 3PY 0.17398 115 3PZ 0.26761 116 4XX -0.00743 117 4YY 0.00526 118 4ZZ -0.00002 119 4XY 0.01112 120 4XZ 0.01090 121 4YZ 0.01425 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59316 125 2PY 0.75709 126 2PZ 0.65429 127 3S 0.49500 128 3PX 0.25387 129 3PY 0.17400 130 3PZ 0.26760 131 4XX -0.00742 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70993 139 2PX 0.72993 140 2PY 0.53053 141 2PZ 0.72498 142 3S 0.45538 143 3PX 0.24757 144 3PY 0.09851 145 3PZ 0.23709 146 4XX 0.01406 147 4YY 0.00334 148 4ZZ 0.01373 149 4XY 0.01769 150 4XZ 0.00681 151 4YZ 0.01935 152 18 H 1S 0.52971 153 2S 0.30213 154 19 H 1S 0.52971 155 2S 0.30213 156 20 H 1S 0.54160 157 2S 0.31780 158 21 H 1S 0.54013 159 2S 0.30934 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93692 163 2PY 0.96351 164 2PZ 1.01242 165 3S 1.00629 166 3PX 0.52120 167 3PY 0.55961 168 3PZ 0.56887 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00485 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00695 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93693 178 2PY 0.96354 179 2PZ 1.01238 180 3S 1.00628 181 3PX 0.52120 182 3PY 0.55963 183 3PZ 0.56883 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060552 0.333676 -0.033027 -0.031230 -0.023522 0.374478 2 C 0.333676 5.060545 0.374487 -0.023526 -0.031229 -0.033026 3 C -0.033027 0.374487 4.999273 0.553393 -0.043953 -0.022705 4 C -0.031230 -0.023526 0.553393 4.906231 0.509960 -0.043947 5 C -0.023522 -0.031229 -0.043953 0.509960 4.906317 0.553348 6 C 0.374478 -0.033026 -0.022705 -0.043947 0.553348 4.999310 7 H 0.352752 -0.027674 0.001389 0.001073 0.003494 -0.033808 8 H -0.034064 0.375828 -0.039441 -0.005865 0.001688 0.002385 9 H 0.005215 -0.051198 0.361916 -0.042415 0.007379 0.000137 10 H -0.000156 0.005698 -0.052127 0.367131 -0.051751 0.006076 11 H 0.005698 -0.000156 0.006076 -0.051747 0.367133 -0.052127 12 H -0.051197 0.005215 0.000137 0.007379 -0.042416 0.361915 13 H 0.375826 -0.034062 0.002383 0.001689 -0.005868 -0.039439 14 H -0.027673 0.352749 -0.033808 0.003493 0.001073 0.001388 15 C -0.014422 -0.004118 0.109684 -0.016888 -0.022842 -0.006325 16 C -0.004129 -0.014417 -0.006323 -0.022835 -0.016915 0.109716 17 C -0.000444 -0.000445 0.000261 -0.000126 -0.000126 0.000261 18 H 0.000286 0.000461 -0.018634 -0.004215 0.002108 0.001041 19 H 0.000462 0.000286 0.001042 0.002107 -0.004215 -0.018647 20 H 0.000522 0.000523 0.000713 -0.000061 -0.000061 0.000713 21 H 0.000065 0.000065 -0.000074 0.000006 0.000006 -0.000074 22 O -0.004491 0.000320 -0.000388 0.000474 0.000580 -0.010802 23 O 0.000321 -0.004493 -0.010799 0.000580 0.000474 -0.000389 7 8 9 10 11 12 1 C 0.352752 -0.034064 0.005215 -0.000156 0.005698 -0.051197 2 C -0.027674 0.375828 -0.051198 0.005698 -0.000156 0.005215 3 C 0.001389 -0.039441 0.361916 -0.052127 0.006076 0.000137 4 C 0.001073 -0.005865 -0.042415 0.367131 -0.051747 0.007379 5 C 0.003494 0.001688 0.007379 -0.051751 0.367133 -0.042416 6 C -0.033808 0.002385 0.000137 0.006076 -0.052127 0.361915 7 H 0.605940 0.004405 -0.000156 0.000017 -0.000199 -0.000666 8 H 0.004405 0.602108 -0.000656 -0.000050 -0.000001 -0.000112 9 H -0.000156 -0.000656 0.613630 -0.007994 -0.000145 -0.000004 10 H 0.000017 -0.000050 -0.007994 0.624218 -0.007408 -0.000145 11 H -0.000199 -0.000001 -0.000145 -0.007408 0.624215 -0.007993 12 H -0.000666 -0.000112 -0.000004 -0.000145 -0.007993 0.613631 13 H -0.042571 -0.012450 -0.000112 -0.000001 -0.000050 -0.000656 14 H -0.012410 -0.042574 -0.000666 -0.000199 0.000017 -0.000156 15 C 0.000554 0.002064 -0.008905 0.000631 -0.000074 0.001100 16 C -0.010498 0.000341 0.001099 -0.000074 0.000631 -0.008909 17 C -0.000290 -0.000014 -0.000038 0.000000 0.000000 -0.000038 18 H -0.000050 -0.000059 -0.000380 0.000298 0.000020 -0.000034 19 H 0.000522 0.000003 -0.000034 0.000020 0.000298 -0.000381 20 H -0.001798 0.000088 0.000009 0.000000 0.000000 0.000009 21 H 0.000258 -0.000002 0.000000 0.000000 0.000000 0.000000 22 O 0.013069 -0.000028 -0.000011 0.000001 -0.000014 0.000524 23 O 0.000123 0.000029 0.000524 -0.000014 0.000001 -0.000011 13 14 15 16 17 18 1 C 0.375826 -0.027673 -0.014422 -0.004129 -0.000444 0.000286 2 C -0.034062 0.352749 -0.004118 -0.014417 -0.000445 0.000461 3 C 0.002383 -0.033808 0.109684 -0.006323 0.000261 -0.018634 4 C 0.001689 0.003493 -0.016888 -0.022835 -0.000126 -0.004215 5 C -0.005868 0.001073 -0.022842 -0.016915 -0.000126 0.002108 6 C -0.039439 0.001388 -0.006325 0.109716 0.000261 0.001041 7 H -0.042571 -0.012410 0.000554 -0.010498 -0.000290 -0.000050 8 H -0.012450 -0.042574 0.002064 0.000341 -0.000014 -0.000059 9 H -0.000112 -0.000666 -0.008905 0.001099 -0.000038 -0.000380 10 H -0.000001 -0.000199 0.000631 -0.000074 0.000000 0.000298 11 H -0.000050 0.000017 -0.000074 0.000631 0.000000 0.000020 12 H -0.000656 -0.000156 0.001100 -0.008909 -0.000038 -0.000034 13 H 0.602105 0.004406 0.000341 0.002065 -0.000014 0.000003 14 H 0.004406 0.605946 -0.010504 0.000554 -0.000290 0.000522 15 C 0.000341 -0.010504 4.923696 0.490186 -0.058169 0.381022 16 C 0.002065 0.000554 0.490186 4.923728 -0.058171 -0.042182 17 C -0.000014 -0.000290 -0.058169 -0.058171 4.669087 0.005649 18 H 0.000003 0.000522 0.381022 -0.042182 0.005649 0.540712 19 H -0.000059 -0.000050 -0.042181 0.381023 0.005648 -0.000192 20 H 0.000088 -0.001799 0.004885 0.004884 0.360630 -0.000393 21 H -0.000002 0.000259 0.003980 0.003981 0.366200 0.000082 22 O 0.000029 0.000123 -0.039161 0.230621 0.255641 0.002500 23 O -0.000028 0.013073 0.230637 -0.039162 0.255627 -0.036733 19 20 21 22 23 1 C 0.000462 0.000522 0.000065 -0.004491 0.000321 2 C 0.000286 0.000523 0.000065 0.000320 -0.004493 3 C 0.001042 0.000713 -0.000074 -0.000388 -0.010799 4 C 0.002107 -0.000061 0.000006 0.000474 0.000580 5 C -0.004215 -0.000061 0.000006 0.000580 0.000474 6 C -0.018647 0.000713 -0.000074 -0.010802 -0.000389 7 H 0.000522 -0.001798 0.000258 0.013069 0.000123 8 H 0.000003 0.000088 -0.000002 -0.000028 0.000029 9 H -0.000034 0.000009 0.000000 -0.000011 0.000524 10 H 0.000020 0.000000 0.000000 0.000001 -0.000014 11 H 0.000298 0.000000 0.000000 -0.000014 0.000001 12 H -0.000381 0.000009 0.000000 0.000524 -0.000011 13 H -0.000059 0.000088 -0.000002 0.000029 -0.000028 14 H -0.000050 -0.001799 0.000259 0.000123 0.013073 15 C -0.042181 0.004885 0.003980 -0.039161 0.230637 16 C 0.381023 0.004884 0.003981 0.230621 -0.039162 17 C 0.005648 0.360630 0.366200 0.255641 0.255627 18 H -0.000192 -0.000393 0.000082 0.002500 -0.036733 19 H 0.540733 -0.000394 0.000082 -0.036734 0.002500 20 H -0.000394 0.665396 -0.072749 -0.050904 -0.050903 21 H 0.000082 -0.072749 0.618341 -0.035479 -0.035478 22 O -0.036734 -0.050904 -0.035479 8.190610 -0.042474 23 O 0.002500 -0.050903 -0.035478 -0.042474 8.190583 Mulliken charges: 1 1 C -0.285497 2 C -0.285511 3 C -0.149476 4 C -0.110660 5 C -0.110662 6 C -0.149480 7 H 0.146522 8 H 0.146376 9 H 0.122805 10 H 0.115827 11 H 0.115826 12 H 0.122808 13 H 0.146377 14 H 0.146525 15 C 0.074807 16 C 0.074786 17 C 0.199161 18 H 0.168165 19 H 0.168159 20 H 0.140604 21 H 0.150533 22 O -0.474007 23 O -0.473990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007402 2 C 0.007390 3 C -0.026671 4 C 0.005167 5 C 0.005163 6 C -0.026671 15 C 0.242973 16 C 0.242946 17 C 0.490298 22 O -0.474007 23 O -0.473990 APT charges: 1 1 C 0.068952 2 C 0.068950 3 C 0.123475 4 C -0.099122 5 C -0.099260 6 C 0.123566 7 H -0.021302 8 H -0.041902 9 H -0.027097 10 H 0.001909 11 H 0.001915 12 H -0.027095 13 H -0.041900 14 H -0.021300 15 C 0.345822 16 C 0.345736 17 C 0.788443 18 H 0.008132 19 H 0.008116 20 H -0.070682 21 H -0.078393 22 O -0.678439 23 O -0.678521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005750 2 C 0.005748 3 C 0.096378 4 C -0.097213 5 C -0.097345 6 C 0.096470 15 C 0.353954 16 C 0.353852 17 C 0.639368 22 O -0.678439 23 O -0.678521 Electronic spatial extent (au): = 1462.9363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0004 XZ= 2.5914 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0004 XZ= 2.5914 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3442 YYY= -0.0011 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0018 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0006 YYZ= -4.6289 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3994 YYYY= -454.0307 ZZZZ= -400.8074 XXXY= 0.0041 XXXZ= 25.2343 YYYX= -0.0003 YYYZ= 0.0004 ZZZX= -1.4106 ZZZY= -0.0025 XXYY= -270.3238 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0025 YYXZ= 2.4751 ZZXY= -0.0007 N-N= 6.505228634960D+02 E-N=-2.466014294822D+03 KE= 4.958562947843D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026239 2 O -19.176828 29.026270 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889944 7 O -10.186412 15.884573 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142242 28 O -0.441062 1.574469 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719081 32 O -0.384144 1.292312 33 O -0.373262 1.574623 34 O -0.355250 2.367364 35 O -0.348812 1.413686 36 O -0.328576 1.796839 37 O -0.319424 1.469876 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185602 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673666 44 V 0.083769 0.939873 45 V 0.112319 0.984336 46 V 0.119120 1.771726 47 V 0.122465 1.841692 48 V 0.123158 1.000074 49 V 0.135169 1.073538 50 V 0.144246 1.535749 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171448 1.388950 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197720 2.353038 57 V 0.203004 1.219677 58 V 0.228815 1.314941 59 V 0.236115 1.143406 60 V 0.242696 1.411921 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752512 65 V 0.370111 2.525419 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842597 69 V 0.491399 1.615900 70 V 0.508273 2.036063 71 V 0.523157 2.095904 72 V 0.546507 2.522753 73 V 0.547872 1.755651 74 V 0.548669 2.108020 75 V 0.568897 2.371416 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942364 80 V 0.636317 2.359066 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399730 84 V 0.722948 2.418594 85 V 0.740950 2.512552 86 V 0.751916 2.579597 87 V 0.775339 2.173994 88 V 0.795756 2.393436 89 V 0.798762 2.614823 90 V 0.810663 2.533623 91 V 0.828479 2.500892 92 V 0.841995 2.285387 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597232 96 V 0.884471 2.488873 97 V 0.885196 2.711247 98 V 0.887090 2.867994 99 V 0.898057 2.577371 100 V 0.913802 2.700588 101 V 0.937174 2.656078 102 V 0.940278 2.589280 103 V 0.951221 2.714832 104 V 1.007968 2.256234 105 V 1.014398 2.335466 106 V 1.022972 2.836242 107 V 1.027192 2.465813 108 V 1.092046 3.076254 109 V 1.099176 2.655334 110 V 1.114142 2.822322 111 V 1.149190 2.615961 112 V 1.151810 2.999931 113 V 1.189379 2.470831 114 V 1.204062 2.547919 115 V 1.251297 2.394834 116 V 1.264443 2.522739 117 V 1.367271 2.620180 118 V 1.370432 2.851948 119 V 1.398344 2.557564 120 V 1.427155 2.655779 121 V 1.432168 2.569783 122 V 1.438606 2.643349 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847914 130 V 1.723417 2.955699 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223167 136 V 1.885291 3.368958 137 V 1.908434 3.243745 138 V 1.935589 3.247648 139 V 1.958243 3.420390 140 V 1.976491 3.549541 141 V 1.978281 3.713167 142 V 1.981006 3.536714 143 V 2.000548 3.502648 144 V 2.019345 3.666132 145 V 2.041528 3.521299 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140781 3.517673 149 V 2.160263 3.640896 150 V 2.230030 3.505800 151 V 2.254890 3.549560 152 V 2.262093 3.557702 153 V 2.279789 3.600080 154 V 2.291937 3.680190 155 V 2.309524 3.817480 156 V 2.318515 3.601862 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875187 160 V 2.448045 3.771085 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522273 3.909364 164 V 2.545401 4.007243 165 V 2.598869 4.362494 166 V 2.627361 4.427675 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692962 4.304412 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765834 4.302921 173 V 2.803848 4.577472 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916534 178 V 3.131140 4.838646 179 V 4.006179 10.862386 180 V 4.105674 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394785 183 V 4.268109 10.249957 184 V 4.362041 10.479333 185 V 4.370214 10.258818 186 V 4.448551 10.340455 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562947843D+02 Exact polarizability: 121.195 0.001 96.577 6.400 0.001 86.091 Approx polarizability: 204.024 0.007 180.116 8.212 -0.001 127.239 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 --- -528.9552 -6.1597 -0.0014 -0.0010 -0.0009 2.3554 Low frequencies --- 12.7535 98.5143 123.2487 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5917581 5.1139852 9.0108137 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 -- -528.9552 98.5087 123.2444 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 2 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 6 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 7 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 8 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 9 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 10 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 11 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.05 0.01 0.02 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 16 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 18 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 19 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 20 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 21 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1221 172.9580 199.8770 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 2 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 3 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 4 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 5 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 6 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 7 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 8 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 9 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 10 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 11 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 12 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 13 1 0.20 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 14 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 15 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 16 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 17 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 18 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 19 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 20 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 21 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 22 8 0.08 0.02 -0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 23 8 -0.08 0.02 0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.3121 278.3904 369.6465 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 2 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 7 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 8 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 9 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 10 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 11 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 16 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 18 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 19 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 20 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8306 539.4906 592.9269 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 2 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 3 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 4 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.07 -0.16 5 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 6 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 7 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 8 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 9 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 10 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 11 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 12 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 13 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 14 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 15 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 16 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 17 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 19 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 20 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 21 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6484 707.4186 745.6972 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6180 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 2 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 5 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 7 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 8 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 9 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 10 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 11 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 12 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 14 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 15 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 16 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 17 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 18 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 19 1 -0.20 0.00 0.15 -0.26 -0.06 0.19 0.14 -0.22 0.04 20 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 21 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 22 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9356 811.9936 834.9586 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 2 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 4 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 5 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 -0.06 -0.01 0.00 6 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 7 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.02 -0.05 8 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 9 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 10 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 11 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 12 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 13 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 14 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.01 0.05 15 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 16 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 18 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 19 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 20 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 22 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 23 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1825 855.6425 875.7955 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.10 -0.04 -0.06 0.08 0.02 0.01 0.01 2 6 -0.11 -0.14 -0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 3 6 0.03 -0.08 0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 0.05 -0.01 0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 6 0.05 0.01 0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 6 6 0.03 0.08 0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 7 1 0.08 0.41 -0.35 0.13 0.17 -0.17 0.01 0.04 0.05 8 1 0.21 0.15 0.06 0.22 0.31 0.21 0.00 0.03 0.00 9 1 0.01 -0.07 0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 10 1 0.03 0.02 0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 11 1 0.03 -0.02 0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 12 1 0.01 0.07 0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 1 0.21 -0.15 0.06 0.22 -0.31 0.21 0.00 0.03 0.00 14 1 0.08 -0.41 -0.35 0.13 -0.17 -0.17 -0.01 0.04 -0.05 15 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 16 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 18 1 -0.04 0.04 0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 19 1 -0.04 -0.04 0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8137 948.4792 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5510 1.5842 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 2 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 3 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 5 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 6 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 8 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 9 1 -0.05 -0.11 0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 10 1 0.22 0.24 0.07 0.22 0.04 -0.11 -0.24 0.10 0.19 11 1 -0.22 0.24 -0.07 -0.22 0.04 0.11 -0.25 -0.10 0.20 12 1 0.05 -0.11 -0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 13 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 15 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 16 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 17 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 18 1 0.01 -0.11 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 19 1 -0.01 -0.11 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 20 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 21 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4822 1006.9276 1012.1109 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0624 IR Inten -- 12.8717 19.5942 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 2 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 0.02 0.03 0.08 3 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 6 0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 0.06 0.05 6 6 -0.01 0.10 0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 7 1 0.02 -0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 8 1 -0.06 -0.07 -0.12 0.04 0.12 0.00 0.01 0.05 0.06 9 1 -0.14 0.11 -0.01 -0.23 0.01 0.03 -0.49 0.00 0.33 10 1 0.52 -0.13 -0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 11 1 -0.51 -0.13 0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 12 1 0.13 0.11 0.01 -0.23 -0.01 0.02 0.49 0.00 -0.33 13 1 0.06 -0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 14 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 16 6 0.01 -0.01 -0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 17 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 18 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 19 1 0.07 -0.04 -0.01 0.15 0.24 0.08 0.08 0.01 -0.05 20 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 21 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 22 8 0.00 0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 23 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6153 1071.0831 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1595 5.9490 97.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.15 0.06 0.17 -0.01 -0.01 0.01 0.01 0.02 2 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 0.01 -0.01 0.02 3 6 0.05 0.13 -0.02 0.07 0.04 -0.05 0.03 0.00 -0.04 4 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 -0.01 0.03 0.00 5 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 6 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 0.03 0.00 -0.04 7 1 0.05 0.32 0.23 -0.02 -0.13 0.44 0.03 0.10 0.06 8 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 0.12 -0.05 9 1 0.15 0.17 0.33 -0.13 0.07 0.06 -0.14 0.03 0.08 10 1 0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 0.08 -0.01 11 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 -0.08 -0.01 12 1 0.15 -0.17 0.33 0.13 0.07 -0.06 -0.14 -0.03 0.08 13 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 -0.12 -0.05 14 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 0.03 -0.10 0.06 15 6 0.01 0.02 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 16 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 17 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.13 18 1 -0.01 0.13 0.09 0.06 0.00 0.03 -0.29 -0.50 -0.16 19 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 -0.29 0.50 -0.16 20 1 -0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 0.11 21 1 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.11 22 8 0.01 0.00 0.01 0.02 0.01 0.01 -0.08 0.00 -0.06 23 8 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.2424 1111.4627 1158.0978 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 2 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 3 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 5 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 6 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 8 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 9 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 10 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 11 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 12 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 13 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 14 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 15 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 16 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 17 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 18 1 0.58 -0.12 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 19 1 -0.58 -0.12 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 20 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 21 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 22 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5131 1184.7505 1206.1417 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1395 0.0315 208.1162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 3 6 -0.02 0.00 -0.01 0.04 0.04 0.05 0.01 0.01 0.00 4 6 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 5 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 7 1 0.06 0.29 0.19 0.01 0.05 0.03 -0.02 -0.01 -0.02 8 1 -0.02 0.03 -0.05 -0.01 0.10 -0.04 0.07 -0.27 0.20 9 1 -0.18 -0.02 -0.35 0.30 0.05 0.47 -0.10 0.00 -0.18 10 1 0.17 0.37 0.15 -0.17 -0.37 -0.15 0.10 0.23 0.09 11 1 0.18 -0.39 0.16 0.16 -0.35 0.14 0.10 -0.23 0.09 12 1 -0.19 0.02 -0.38 -0.29 0.05 -0.45 -0.10 0.00 -0.18 13 1 -0.02 -0.02 -0.05 0.01 0.10 0.05 0.07 0.27 0.20 14 1 0.06 -0.28 0.19 -0.01 0.07 -0.04 -0.02 0.01 -0.02 15 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 16 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 17 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 18 1 0.00 -0.03 -0.05 0.00 0.01 0.01 0.31 0.31 0.18 19 1 0.00 0.03 -0.05 0.00 0.00 0.00 0.31 -0.31 0.18 20 1 0.05 0.00 0.01 0.00 0.02 0.00 -0.03 0.00 0.03 21 1 -0.04 0.00 -0.06 0.00 -0.02 0.00 0.09 0.00 0.09 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1207.9843 1236.3025 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1263 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 2 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 8 1 0.00 -0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 9 1 -0.01 0.00 -0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 10 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 11 1 0.00 0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 12 1 0.01 0.00 0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 1 0.00 -0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 14 1 0.00 0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 6 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.01 16 6 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 17 6 0.00 0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.02 0.03 0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 19 1 -0.02 0.03 -0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 20 1 0.00 0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 21 1 0.00 -0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2532 1318.6896 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.12 0.08 0.02 0.08 0.06 2 6 0.00 0.00 -0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 3 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 4 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 5 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 6 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 7 1 0.01 0.04 0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 8 1 0.01 -0.05 0.03 -0.07 0.23 -0.17 0.08 -0.24 0.19 9 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 10 1 -0.01 -0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 11 1 0.01 -0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 12 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 13 1 -0.01 -0.05 -0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 14 1 -0.01 0.04 -0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 15 6 0.06 0.06 0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 16 6 -0.06 0.06 -0.05 -0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 -0.46 -0.23 0.16 0.08 0.04 0.00 0.00 0.00 19 1 0.38 -0.46 0.23 0.16 -0.08 0.04 0.00 0.00 0.00 20 1 0.00 0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 21 1 0.00 0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 22 8 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8152 1464.4748 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0212 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 2 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 3 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 5 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 6 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 7 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 8 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 9 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 10 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 11 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 12 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 13 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 14 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 15 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 16 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 17 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 18 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 19 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 20 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 21 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.7938 1521.1310 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0693 1.3317 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 2 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 3 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 4 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 5 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 6 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 7 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 8 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 9 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 10 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 11 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 12 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 13 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 14 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 15 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 16 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 17 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 18 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 19 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 20 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5599 1583.0280 1601.6586 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0917 7.1360 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 2 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 3 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 0.07 0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 6 0.07 -0.22 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 6 6 -0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 7 1 -0.14 -0.07 0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 8 1 0.28 0.09 0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 9 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 10 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 0.45 0.04 11 1 -0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 12 1 -0.06 0.09 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 1 0.28 -0.09 0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 14 1 -0.14 0.07 0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 15 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 18 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 19 1 -0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 21 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3649 3020.9964 3036.2980 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8209 72.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 2 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 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 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 8 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 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 -0.03 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 21 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 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 55 56 57 A A A Frequencies -- 3061.2311 3069.1605 3087.4346 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3328 7.6702 35.9460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 2 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 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 0.06 -0.02 0.02 0.62 -0.24 0.18 0.60 -0.24 0.18 8 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 9 1 0.00 -0.01 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 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 14 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 21 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 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 58 59 60 A A A Frequencies -- 3153.4978 3159.2627 3171.8907 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9097 5.8046 49.5666 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 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 9 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 10 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 11 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8776 3307.6182 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0867 1.5908 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.05 0.02 -0.04 0.05 16 6 0.00 0.00 0.00 0.02 0.04 0.05 0.02 0.04 0.05 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 0.18 -0.43 0.53 -0.18 0.43 -0.53 19 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.17 -0.43 -0.52 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 944.863981782.117271902.47315 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00003 Z -0.01598 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431404D-73 -73.365116 -168.929421 Total V=0 0.691071D+16 15.839523 36.471848 Vib (Bot) 0.913370D-87 -87.039353 -200.415518 Vib (Bot) 1 0.208394D+01 0.318886 0.734262 Vib (Bot) 2 0.165689D+01 0.219293 0.504941 Vib (Bot) 3 0.150678D+01 0.178049 0.409973 Vib (Bot) 4 0.116404D+01 0.065968 0.151896 Vib (Bot) 5 0.997637D+00 -0.001027 -0.002366 Vib (Bot) 6 0.800994D+00 -0.096370 -0.221901 Vib (Bot) 7 0.691204D+00 -0.160393 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146314D+03 2.165285 4.985752 Vib (V=0) 1 0.264309D+01 0.422111 0.971947 Vib (V=0) 2 0.223069D+01 0.348439 0.802309 Vib (V=0) 3 0.208757D+01 0.319641 0.736000 Vib (V=0) 4 0.176688D+01 0.247207 0.569216 Vib (V=0) 5 0.161592D+01 0.208420 0.479905 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006790 -0.000006202 0.000010630 2 6 -0.000006991 0.000005598 0.000013358 3 6 0.000016881 -0.000007953 -0.000003336 4 6 -0.000005393 -0.000012137 -0.000004555 5 6 0.000001757 0.000011062 -0.000002941 6 6 0.000008144 0.000010248 -0.000000982 7 1 0.000009907 -0.000005352 -0.000008761 8 1 0.000003550 -0.000001405 0.000001042 9 1 -0.000003821 0.000000569 -0.000003155 10 1 -0.000000040 -0.000001007 -0.000000804 11 1 0.000000258 0.000000739 -0.000001142 12 1 -0.000001393 -0.000000167 -0.000004635 13 1 0.000003378 0.000001232 0.000001334 14 1 0.000008615 0.000005156 -0.000009549 15 6 -0.000009317 0.000031128 0.000017024 16 6 0.000003455 -0.000030087 0.000012625 17 6 -0.000044977 -0.000000339 -0.000039701 18 1 0.000004295 0.000001932 -0.000003054 19 1 0.000001162 -0.000001987 -0.000000362 20 1 -0.000010275 -0.000000011 -0.000004134 21 1 -0.000001123 -0.000000487 -0.000003352 22 8 0.000013008 0.000051790 0.000017702 23 8 0.000015710 -0.000052320 0.000016747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052320 RMS 0.000014456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044256 RMS 0.000006111 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R16 R10 D79 D77 D86 1 0.56545 0.56531 -0.16958 0.16958 0.14496 D83 D73 D75 R19 D53 1 -0.14494 -0.11838 0.11838 -0.11437 -0.11052 Angle between quadratic step and forces= 82.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026769 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R2 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R3 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R4 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R5 2.86314 0.00000 0.00000 0.00003 0.00003 2.86316 R6 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R7 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R8 2.62032 0.00001 0.00000 -0.00002 -0.00002 2.62029 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37590 -0.00001 0.00000 0.00000 0.00000 4.37590 R11 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R12 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R13 2.62035 0.00000 0.00000 -0.00006 -0.00006 2.62029 R14 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37537 -0.00001 0.00000 0.00051 0.00051 4.37589 R17 4.44356 -0.00001 0.00000 -0.00240 -0.00240 4.44116 R18 4.44352 0.00000 0.00000 -0.00236 -0.00236 4.44116 R19 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R20 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R21 2.63220 -0.00001 0.00000 0.00000 0.00000 2.63220 R22 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R23 2.63226 -0.00002 0.00000 -0.00006 -0.00006 2.63220 R24 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R25 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R26 2.69195 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R27 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 A1 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A3 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A4 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A5 1.87939 0.00000 0.00000 0.00007 0.00007 1.87947 A6 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A7 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A8 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A9 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A10 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A11 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A12 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A13 2.09871 0.00000 0.00000 0.00007 0.00007 2.09878 A14 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A15 1.63584 0.00000 0.00000 -0.00006 -0.00006 1.63578 A16 2.08087 0.00000 0.00000 -0.00005 -0.00005 2.08081 A17 1.72731 0.00000 0.00000 0.00002 0.00002 1.72733 A18 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A19 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A20 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A21 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A22 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A23 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A24 2.09940 0.00000 0.00000 -0.00001 -0.00001 2.09938 A25 2.09865 0.00000 0.00000 0.00012 0.00012 2.09878 A26 2.01640 0.00000 0.00000 0.00003 0.00003 2.01644 A27 1.63595 0.00000 0.00000 -0.00017 -0.00017 1.63579 A28 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A29 1.72742 0.00000 0.00000 -0.00008 -0.00008 1.72734 A30 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A31 2.15582 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A32 2.15586 -0.00001 0.00000 -0.00019 -0.00019 2.15568 A33 1.86425 0.00000 0.00000 0.00004 0.00004 1.86429 A34 1.54408 0.00000 0.00000 0.00005 0.00005 1.54413 A35 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A36 2.21849 0.00000 0.00000 0.00004 0.00004 2.21853 A37 1.90236 -0.00001 0.00000 -0.00008 -0.00008 1.90228 A38 1.99455 0.00000 0.00000 -0.00003 -0.00003 1.99452 A39 1.86437 0.00000 0.00000 -0.00008 -0.00008 1.86430 A40 1.54426 0.00000 0.00000 -0.00012 -0.00012 1.54414 A41 1.86557 0.00001 0.00000 0.00000 0.00000 1.86557 A42 2.21840 0.00000 0.00000 0.00013 0.00013 2.21853 A43 1.90230 -0.00001 0.00000 -0.00002 -0.00002 1.90228 A44 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A45 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A46 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A47 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A50 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A51 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A52 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 A53 1.82352 0.00000 0.00000 0.00046 0.00046 1.82398 A54 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 D1 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D2 2.08924 0.00000 0.00000 -0.00005 -0.00005 2.08919 D3 -2.15999 0.00001 0.00000 0.00000 0.00000 -2.15999 D4 2.16025 -0.00001 0.00000 -0.00025 -0.00025 2.15999 D5 -2.03382 0.00000 0.00000 -0.00018 -0.00018 -2.03401 D6 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D7 -2.08897 0.00000 0.00000 -0.00021 -0.00021 -2.08918 D8 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D9 2.03410 0.00000 0.00000 -0.00008 -0.00008 2.03402 D10 -0.56949 0.00000 0.00000 0.00028 0.00028 -0.56921 D11 3.01201 0.00000 0.00000 -0.00001 -0.00001 3.01200 D12 1.22209 0.00000 0.00000 0.00010 0.00010 1.22219 D13 -2.75036 0.00000 0.00000 0.00032 0.00032 -2.75004 D14 0.83114 0.00000 0.00000 0.00004 0.00004 0.83118 D15 -0.95879 0.00000 0.00000 0.00015 0.00015 -0.95864 D16 1.53565 0.00000 0.00000 0.00032 0.00032 1.53597 D17 -1.16604 0.00000 0.00000 0.00004 0.00004 -1.16600 D18 -2.95596 0.00000 0.00000 0.00014 0.00014 -2.95582 D19 -0.42101 0.00000 0.00000 0.00069 0.00069 -0.42032 D20 1.77062 0.00000 0.00000 0.00062 0.00062 1.77124 D21 -2.49289 0.00000 0.00000 0.00066 0.00066 -2.49224 D22 0.56925 0.00000 0.00000 -0.00005 -0.00005 0.56920 D23 -3.01200 0.00000 0.00000 -0.00001 -0.00001 -3.01200 D24 -1.22213 0.00000 0.00000 -0.00005 -0.00005 -1.22219 D25 -1.53589 0.00000 0.00000 -0.00009 -0.00009 -1.53598 D26 1.16605 0.00000 0.00000 -0.00005 -0.00005 1.16600 D27 2.95591 0.00000 0.00000 -0.00009 -0.00009 2.95581 D28 2.75013 0.00000 0.00000 -0.00010 -0.00010 2.75003 D29 -0.83112 0.00000 0.00000 -0.00005 -0.00005 -0.83118 D30 0.95874 0.00000 0.00000 -0.00010 -0.00010 0.95864 D31 0.42082 0.00000 0.00000 -0.00050 -0.00050 0.42031 D32 -1.77081 0.00000 0.00000 -0.00044 -0.00044 -1.77124 D33 2.49269 0.00000 0.00000 -0.00046 -0.00046 2.49223 D34 -0.60101 0.00000 0.00000 0.00009 0.00009 -0.60092 D35 2.78336 0.00000 0.00000 0.00014 0.00014 2.78350 D36 2.99627 0.00000 0.00000 0.00003 0.00003 2.99630 D37 0.09746 0.00000 0.00000 0.00008 0.00008 0.09753 D38 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D39 -1.76003 0.00000 0.00000 0.00010 0.00010 -1.75993 D40 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D41 -2.90782 0.00000 0.00000 0.00011 0.00011 -2.90771 D42 -0.90164 0.00001 0.00000 0.00010 0.00010 -0.90154 D43 -0.98649 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D44 1.25617 0.00000 0.00000 0.00005 0.00005 1.25622 D45 -3.02084 0.00001 0.00000 0.00003 0.00003 -3.02080 D46 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11376 D47 -0.87113 0.00000 0.00000 0.00010 0.00010 -0.87102 D48 1.13505 0.00001 0.00000 0.00009 0.00009 1.13514 D49 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D50 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90002 D51 2.90000 0.00000 0.00000 0.00002 0.00002 2.90002 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.60118 0.00000 0.00000 -0.00025 -0.00025 0.60093 D54 -2.99636 0.00000 0.00000 0.00006 0.00006 -2.99630 D55 -1.13880 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D56 -2.78327 0.00000 0.00000 -0.00023 -0.00023 -2.78350 D57 -0.09762 0.00000 0.00000 0.00008 0.00008 -0.09754 D58 1.75994 0.00000 0.00000 -0.00001 -0.00001 1.75993 D59 -1.13267 0.00000 0.00000 -0.00007 -0.00007 -1.13274 D60 2.90786 0.00000 0.00000 -0.00015 -0.00015 2.90771 D61 0.90168 -0.00001 0.00000 -0.00013 -0.00013 0.90154 D62 0.98651 0.00000 0.00000 0.00000 0.00000 0.98652 D63 -1.25614 0.00000 0.00000 -0.00007 -0.00007 -1.25621 D64 3.02086 -0.00001 0.00000 -0.00006 -0.00006 3.02080 D65 3.11382 0.00000 0.00000 -0.00007 -0.00007 3.11376 D66 0.87117 0.00000 0.00000 -0.00014 -0.00014 0.87103 D67 -1.13501 -0.00001 0.00000 -0.00013 -0.00013 -1.13514 D68 0.45503 0.00000 0.00000 -0.00060 -0.00060 0.45443 D69 -1.26674 0.00000 0.00000 -0.00102 -0.00103 -1.26777 D70 -0.45495 0.00000 0.00000 0.00052 0.00052 -0.45443 D71 1.26687 0.00000 0.00000 0.00090 0.00090 1.26777 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.76595 0.00000 0.00000 -0.00016 -0.00016 1.76579 D74 -2.00981 -0.00001 0.00000 0.00005 0.00005 -2.00976 D75 -1.76566 0.00000 0.00000 -0.00012 -0.00012 -1.76578 D76 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00000 D77 2.50772 0.00000 0.00000 -0.00007 -0.00007 2.50765 D78 2.00973 0.00001 0.00000 0.00002 0.00002 2.00976 D79 -2.50750 0.00000 0.00000 -0.00014 -0.00014 -2.50764 D80 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D81 1.91048 0.00000 0.00000 -0.00047 -0.00047 1.91000 D82 -0.09843 0.00000 0.00000 -0.00049 -0.00049 -0.09893 D83 -2.69539 0.00001 0.00000 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,-0.00001301,-0.00005179,-0.00001770,-0.00001571,0.00005232,-0.0000167 5\\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 37 minutes 30.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Jan 24 15:52:05 2017.