Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044240/Gau-19137.inp" -scrdir="/home/scan-user-1/run/10044240/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19138. 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 26-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1286262.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -0.81373 0.70576 1.46678 C -1.10295 1.3664 0.28695 C -1.10266 -1.36638 0.28696 C -0.81349 -0.70567 1.46676 H -0.3706 1.24547 2.2999 H -0.37008 -1.24523 2.29983 C 0.75577 0.69182 -0.88988 H 0.4505 1.34642 -1.6947 C 0.75576 -0.69161 -0.89003 H 0.45056 -1.346 -1.69505 H -0.96365 -2.4453 0.23835 H -0.96431 2.44537 0.23837 C -2.08282 -0.77894 -0.70717 H -1.88331 -1.17211 -1.7131 H -3.0878 -1.13981 -0.44838 C -2.08265 0.77872 -0.70751 H -1.88239 1.17142 -1.71349 H -3.08773 1.13993 -0.44958 O 1.79727 1.14405 -0.08314 O 1.7971 -1.14407 -0.08324 C 2.58739 -0.00007 0.20766 H 3.49472 -0.00009 -0.4222 H 2.85537 -0.00015 1.26789 Add virtual bond connecting atoms C7 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms H8 and H17 Dist= 4.42D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H10 and H14 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3395 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.3928 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3404 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1302 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7631 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3166 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0008 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6717 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.487 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1835 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9457 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3204 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0004 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.665 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4754 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1973 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.95 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5407 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1317 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5757 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0504 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.275 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2463 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4617 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9504 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 104.0157 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.0501 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 88.5896 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 102.2566 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 127.2443 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 108.9519 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 116.4634 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 104.0175 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.1671 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 108.056 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.825 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.3248 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.9626 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.1834 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 101.5761 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.8255 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.1633 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 108.06 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 110.963 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.3233 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 101.6075 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 105.8413 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 105.8396 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2935 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.8887 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5625 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.89 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5607 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0179 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1577 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2855 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6841 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4557 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0125 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0079 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7489 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7637 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0069 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1663 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.1047 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3742 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0327 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2383 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7595 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1606 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5683 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0472 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5165 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1311 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2965 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5439 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0707 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6431 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.2163 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6017 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9707 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0288 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6738 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1572 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4545 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2919 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0055 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.086 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.182 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3863 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2174 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0506 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7451 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5837 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1484 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0559 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1842 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2418 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5675 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.1121 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6861 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5046 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5553 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 67.0187 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.172 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -37.117 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 73.3426 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -140.1306 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) -0.0112 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 101.5739 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -109.8935 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -101.5787 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) 0.0064 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 148.539 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 109.8918 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -148.5232 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) 0.0095 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) 123.7819 calculate D2E/DX2 analytically ! ! D66 D(8,7,19,21) -141.6362 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,21) 10.7044 calculate D2E/DX2 analytically ! ! D68 D(7,8,17,16) 19.5931 calculate D2E/DX2 analytically ! ! D69 D(3,9,10,14) 37.0878 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,14) -73.3822 calculate D2E/DX2 analytically ! ! D71 D(20,9,10,14) 140.088 calculate D2E/DX2 analytically ! ! D72 D(3,9,20,21) -123.7883 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,21) -10.7191 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) 141.6229 calculate D2E/DX2 analytically ! ! D75 D(9,10,14,13) -19.5347 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,10) -35.5294 calculate D2E/DX2 analytically ! ! D77 D(15,13,14,10) -151.8255 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,10) 90.1504 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) -0.0339 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 124.1425 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -120.2037 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -124.2147 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) -0.0383 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.6155 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 120.1302 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.6934 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) -0.0396 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 35.4949 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -90.183 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 151.793 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) -17.2487 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) 102.1943 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) -136.1153 calculate D2E/DX2 analytically ! ! D94 D(9,20,21,19) 17.2542 calculate D2E/DX2 analytically ! ! D95 D(9,20,21,22) -102.188 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,23) 136.122 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 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382782 0.000000 3 C 2.401912 2.732772 0.000000 4 C 1.411430 2.401919 1.382778 0.000000 5 H 1.087077 2.145442 3.377800 2.167303 0.000000 6 H 2.167292 3.377777 2.145456 1.087077 2.490695 7 C 2.831486 2.301042 3.012447 3.157418 3.427810 8 H 3.464626 2.518039 3.701150 3.975372 4.079362 9 C 3.157599 3.012547 2.300938 2.831465 3.898275 10 H 3.975583 3.701187 2.518186 3.464808 4.832141 11 H 3.385361 3.814548 1.088925 2.134912 4.268891 12 H 2.134921 1.088928 3.814564 3.385371 2.458074 13 C 2.922486 2.559464 1.514624 2.518435 4.009029 14 H 3.844743 3.324635 2.155789 3.387276 4.923125 15 H 3.499340 3.280460 2.129056 3.004790 4.541561 16 C 2.518528 1.514632 2.559450 2.922604 3.491909 17 H 3.387174 2.155755 3.324183 3.844477 4.289316 18 H 3.005332 2.129114 3.280941 3.500110 3.866984 19 O 3.067843 2.932180 3.853416 3.555246 3.223170 20 O 3.555390 3.853535 2.931733 3.067552 4.010997 21 C 3.694750 3.936004 3.935678 3.694488 3.831257 22 H 4.757012 4.848580 4.848249 4.756755 4.888960 23 H 3.741678 4.300931 4.300560 3.741376 3.608807 6 7 8 9 10 6 H 0.000000 7 C 3.897935 0.000000 8 H 4.831794 1.081403 0.000000 9 C 3.427709 1.383424 2.212290 0.000000 10 H 4.079541 2.212272 2.692416 1.081403 0.000000 11 H 2.458089 3.751103 4.484817 2.702780 2.635616 12 H 4.268866 2.703062 2.635553 3.751337 4.484913 13 C 3.491835 3.202194 3.451091 2.845796 2.777672 14 H 4.289389 3.334166 3.433655 2.805890 2.340410 15 H 3.866500 4.280513 4.500465 3.894726 3.757221 16 C 4.009155 2.845594 2.777347 3.201830 3.450625 17 H 4.922802 2.805032 2.339513 3.332980 3.432256 18 H 4.542450 3.894503 3.756599 4.280295 4.500060 19 O 4.010565 1.392865 2.109945 2.259529 3.257643 20 O 3.222717 2.259536 3.257707 1.392849 2.109951 21 C 3.830699 2.244580 3.162010 2.244558 3.161945 22 H 4.888405 2.863445 3.563652 2.863385 3.563498 23 H 3.608141 3.089196 4.046433 3.089197 4.046416 11 12 13 14 15 11 H 0.000000 12 H 4.890667 0.000000 13 C 2.218847 3.541365 0.000000 14 H 2.504984 4.211771 1.098318 0.000000 15 H 2.586104 4.223076 1.098725 1.746815 0.000000 16 C 3.541339 2.218806 1.557657 2.203794 2.181336 17 H 4.211222 2.505111 2.203805 2.343533 2.897463 18 H 4.223601 2.585808 2.181342 2.897008 2.279734 19 O 4.539768 3.069706 4.375200 4.644146 5.404941 20 O 3.068937 4.540135 3.946689 4.025257 4.898535 21 C 4.311615 4.312267 4.822281 5.005021 5.825571 22 H 5.127616 5.128306 5.638857 5.653608 6.680514 23 H 4.650128 4.650849 5.375230 5.719703 6.290136 16 17 18 19 20 16 C 0.000000 17 H 1.098325 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946780 4.024755 4.898730 0.000000 20 O 4.374844 4.643039 5.404852 2.288118 0.000000 21 C 4.822169 5.004209 5.825684 1.420516 1.420535 22 H 5.638702 5.652708 6.680499 2.074935 2.074967 23 H 5.375211 5.719053 6.290469 2.062540 2.062533 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093577 1.806983 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 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533974 0.9990791 0.9274563 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537721132464 1.333691277093 2.771803002472 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 -1.537721132464 1.333691277093 2.771803002472 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 -1.537721132464 1.333691277093 2.771803002472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537721132464 1.333691277093 2.771803002472 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084271462442 2.582114298568 0.542251198562 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 -2.084271462442 2.582114298568 0.542251198562 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 -2.084271462442 2.582114298568 0.542251198562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084271462442 2.582114298568 0.542251198562 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083719834606 -2.582076365068 0.542281434180 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 -2.083719834606 -2.582076365068 0.542281434180 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 -2.083719834606 -2.582076365068 0.542281434180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083719834606 -2.582076365068 0.542281434180 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537277135758 -1.333524878661 2.771780325759 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537277135758 -1.333524878661 2.771780325759 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537277135758 -1.333524878661 2.771780325759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537277135758 -1.333524878661 2.771780325759 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700332426369 2.353591560899 4.346173528028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700332426369 2.353591560899 4.346173528028 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699349925721 -2.353139869682 4.346048806104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699349925721 -2.353139869682 4.346048806104 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428190804138 1.307340837001 -1.681623868045 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 C7 Shell 22 SP 3 bf 66 - 69 1.428190804138 1.307340837001 -1.681623868045 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 C7 Shell 23 SP 1 bf 70 - 73 1.428190804138 1.307340837001 -1.681623868045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428190804138 1.307340837001 -1.681623868045 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851316038525 2.544355582823 -3.202520813218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851316038525 2.544355582823 -3.202520813218 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428171819706 -1.306951648660 -1.681907326965 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 C9 Shell 28 SP 3 bf 83 - 86 1.428171819706 -1.306951648660 -1.681907326965 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 C9 Shell 29 SP 1 bf 87 - 90 1.428171819706 -1.306951648660 -1.681907326965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428171819706 -1.306951648660 -1.681907326965 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851433031894 -2.543573292980 -3.203176548186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851433031894 -2.543573292980 -3.203176548186 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821038521488 -4.620943472572 0.450414287956 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 -1.821038521488 -4.620943472572 0.450414287956 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.822272204487 4.621077764610 0.450459641383 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 -1.822272204487 4.621077764610 0.450459641383 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935951874274 -1.471979363258 -1.336348226853 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935951874274 -1.471979363258 -1.336348226853 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935951874274 -1.471979363258 -1.336348226853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935951874274 -1.471979363258 -1.336348226853 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.558943976633 -2.214972448126 -3.237297443242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.558943976633 -2.214972448126 -3.237297443242 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835105873575 -2.153922879781 -0.847323008459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835105873575 -2.153922879781 -0.847323008459 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935634302134 1.471565775704 -1.336992623464 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 -3.935634302134 1.471565775704 -1.336992623464 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 -3.935634302134 1.471565775704 -1.336992623464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935634302134 1.471565775704 -1.336992623464 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.557193942566 2.213663105196 -3.238023098077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.557193942566 2.213663105196 -3.238023098077 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.834969669646 2.154150036043 -0.849581231187 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.834969669646 2.154150036043 -0.849581231187 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396350048665 2.161946738259 -0.157117545957 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 O19 Shell 54 SP 3 bf 142 - 145 3.396350048665 2.161946738259 -0.157117545957 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 O19 Shell 55 SP 1 bf 146 - 149 3.396350048665 2.161946738259 -0.157117545957 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396350048665 2.161946738259 -0.157117545957 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396026761320 -2.161969641457 -0.157291400762 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 O20 Shell 58 SP 3 bf 157 - 160 3.396026761320 -2.161969641457 -0.157291400762 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 O20 Shell 59 SP 1 bf 161 - 164 3.396026761320 -2.161969641457 -0.157291400762 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396026761320 -2.161969641457 -0.157291400762 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889464168141 -0.000122995233 0.392418592938 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889464168141 -0.000122995233 0.392418592938 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889464168141 -0.000122995233 0.392418592938 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889464168141 -0.000122995233 0.392418592938 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.604061821386 -0.000170295557 -0.797848088574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.604061821386 -0.000170295557 -0.797848088574 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.395874866953 -0.000274190209 2.395970489712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.395874866953 -0.000274190209 2.395970489712 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1479006578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586532 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.35D-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= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.98D-10 2.39D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 6.41D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.97D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31742 0.32867 0.37583 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48267 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05343 1.07609 1.12046 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14809 1.19962 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31435 1.32932 1.39993 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56382 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67989 1.73241 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01547 2.02325 2.05922 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18126 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27818 2.27962 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44859 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55043 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76763 2.80345 2.88866 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01192 4.12431 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23678 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00089 0.00038 0.00056 0.00021 -0.00042 7 3PX -0.00010 0.00002 0.00004 0.00015 -0.00041 8 3PY 0.00027 -0.00011 0.00012 -0.00018 0.00110 9 3PZ 0.00032 -0.00008 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 18 2PX 0.00004 0.00002 0.00004 -0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00104 0.00007 -0.00054 0.00144 -0.00417 22 3PX -0.00010 -0.00011 -0.00018 0.00078 -0.00116 23 3PY -0.00042 0.00000 0.00038 -0.00028 0.00133 24 3PZ -0.00027 -0.00018 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00005 -0.00013 0.00008 -0.00039 -0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00050 0.00091 -0.00054 0.00142 0.00418 37 3PX -0.00003 -0.00014 -0.00018 0.00077 0.00117 38 3PY -0.00023 0.00036 -0.00038 0.00027 0.00134 39 3PZ -0.00001 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 48 2PX -0.00003 0.00006 -0.00004 -0.00009 -0.00005 49 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00080 -0.00055 0.00056 0.00021 0.00042 52 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 53 3PY 0.00024 -0.00016 -0.00012 0.00018 0.00110 54 3PZ -0.00024 0.00023 -0.00013 -0.00011 0.00054 55 4XX -0.00005 0.00008 -0.00003 -0.00015 -0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 60 4YZ -0.00001 0.00001 0.00000 0.00004 -0.00001 61 5 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00012 0.70415 -0.70025 66 2S 0.00026 0.00014 -0.00037 0.03471 -0.03551 67 2PX 0.00026 0.00002 0.00006 0.00042 -0.00032 68 2PY 0.00014 0.00007 0.00013 0.00028 0.00007 69 2PZ 0.00022 0.00004 0.00003 0.00052 -0.00061 70 3S -0.00206 -0.00037 0.00100 -0.00732 0.01888 71 3PX -0.00111 0.00019 0.00084 0.00005 -0.00002 72 3PY -0.00065 -0.00020 -0.00051 -0.00054 -0.00447 73 3PZ -0.00103 0.00015 0.00071 -0.00060 0.00249 74 4XX 0.00010 0.00000 0.00012 -0.00640 0.00609 75 4YY 0.00012 -0.00008 -0.00003 -0.00644 0.00588 76 4ZZ 0.00006 -0.00003 -0.00006 -0.00636 0.00605 77 4XY 0.00006 0.00004 -0.00004 0.00009 0.00004 78 4XZ 0.00007 0.00001 0.00017 0.00020 -0.00020 79 4YZ 0.00006 0.00005 0.00001 -0.00008 0.00001 80 8 H 1S 0.00007 0.00009 0.00006 -0.00027 0.00008 81 2S -0.00002 0.00010 0.00031 0.00163 -0.00088 82 9 C 1S -0.00001 0.00000 -0.00012 0.69990 0.70449 83 2S -0.00002 0.00029 -0.00037 0.03449 0.03572 84 2PX -0.00012 0.00023 0.00006 0.00042 0.00032 85 2PY 0.00002 -0.00015 -0.00013 -0.00028 0.00006 86 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 87 3S 0.00080 -0.00193 0.00100 -0.00722 -0.01893 88 3PX 0.00076 -0.00084 0.00084 0.00005 0.00002 89 3PY -0.00017 0.00066 0.00051 0.00057 -0.00447 90 3PZ 0.00067 -0.00079 0.00071 -0.00059 -0.00249 91 4XX -0.00005 0.00009 0.00012 -0.00636 -0.00613 92 4YY -0.00013 0.00006 -0.00003 -0.00641 -0.00592 93 4ZZ -0.00006 0.00003 -0.00006 -0.00633 -0.00609 94 4XY 0.00000 -0.00008 0.00004 -0.00009 0.00004 95 4XZ -0.00003 0.00006 0.00017 0.00020 0.00020 96 4YZ -0.00001 -0.00007 -0.00001 0.00008 0.00001 97 10 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 98 2S 0.00009 0.00003 0.00031 0.00162 0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00011 0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 104 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 105 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 108 3S 0.00050 -0.00082 0.00003 0.00021 -0.00052 109 3PX 0.00028 -0.00038 0.00022 0.00030 0.00031 110 3PY 0.00017 -0.00001 0.00017 -0.00004 -0.00019 111 3PZ 0.00006 -0.00016 0.00006 -0.00028 -0.00052 112 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 113 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 114 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 116 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 117 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 118 14 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 119 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 121 2S 0.00008 -0.00006 0.00011 0.00031 0.00036 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 123 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 124 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 126 2PZ -0.00002 -0.00001 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0.01271 0.00342 0.00094 -0.00007 -0.00324 147 3PX -0.00031 -0.00002 0.00058 -0.00043 0.00052 148 3PY -0.00034 -0.00019 0.00045 0.00072 0.00023 149 3PZ -0.00022 0.00003 0.00039 0.00015 0.00001 150 4XX -0.00789 -0.00229 -0.00014 -0.00015 0.00034 151 4YY -0.00795 -0.00235 -0.00049 -0.00001 0.00036 152 4ZZ -0.00789 -0.00224 0.00005 -0.00005 0.00033 153 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 154 4XZ -0.00002 -0.00002 -0.00017 -0.00031 0.00037 155 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 156 20 O 1S -0.27687 0.95332 -0.00006 -0.00003 -0.00013 157 2S -0.00711 0.02475 0.00005 0.00011 -0.00031 158 2PX 0.00005 -0.00012 -0.00010 0.00010 0.00007 159 2PY -0.00027 0.00083 0.00000 0.00004 -0.00003 160 2PZ 0.00009 -0.00030 -0.00005 0.00003 0.00003 161 3S -0.00392 0.01256 0.00094 -0.00009 0.00324 162 3PX 0.00014 -0.00027 0.00058 -0.00043 -0.00052 163 3PY -0.00002 0.00039 -0.00045 -0.00072 0.00023 164 3PZ 0.00014 -0.00017 0.00039 0.00015 -0.00001 165 4XX 0.00230 -0.00789 -0.00014 -0.00015 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4.996743 -0.023075 -0.040450 -0.049077 0.005862 3 C -0.040456 -0.023075 4.996766 0.567530 0.005863 -0.049076 4 C 0.513854 -0.040450 0.567530 4.863794 -0.050071 0.366956 5 H 0.366953 -0.049077 0.005863 -0.050071 0.612039 -0.007056 6 H -0.050071 0.005862 -0.049076 0.366956 -0.007056 0.612036 7 C -0.014270 0.108704 -0.005099 -0.027146 0.000047 0.000247 8 H -0.000242 -0.025392 0.001566 0.001156 -0.000105 0.000012 9 C -0.027134 -0.005101 0.108703 -0.014284 0.000247 0.000047 10 H 0.001155 0.001567 -0.025385 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361730 -0.038392 -0.000146 -0.007911 12 H -0.038390 0.361726 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030111 -0.035098 0.371231 -0.024797 -0.000116 0.005621 14 H 0.000898 0.001632 -0.037698 0.003491 0.000016 -0.000185 15 H 0.001830 0.002203 -0.034296 -0.005811 -0.000002 -0.000064 16 C -0.024796 0.371243 -0.035088 -0.030123 0.005622 -0.000116 17 H 0.003488 -0.037721 0.001626 0.000900 -0.000185 0.000016 18 H -0.005801 -0.034284 0.002208 0.001825 -0.000064 -0.000002 19 O 0.001624 -0.020439 -0.000064 0.002496 0.000454 -0.000013 20 O 0.002493 -0.000063 -0.020456 0.001626 -0.000013 0.000455 21 C 0.002092 0.001061 0.001063 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014270 -0.000242 -0.027134 0.001155 0.007059 -0.038390 2 C 0.108704 -0.025392 -0.005101 0.001567 0.000197 0.361726 3 C -0.005099 0.001566 0.108703 -0.025385 0.361730 0.000197 4 C -0.027146 0.001156 -0.014284 -0.000241 -0.038392 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925778 0.363401 0.511369 -0.045550 0.000945 -0.008925 8 H 0.363401 0.566949 -0.045547 -0.000242 -0.000045 0.000008 9 C 0.511369 -0.045547 4.925840 0.363417 -0.008929 0.000944 10 H -0.045550 -0.000242 0.363417 0.566947 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008929 0.000006 0.610153 -0.000003 12 H -0.008925 0.000008 0.000944 -0.000045 -0.000003 0.610163 13 C -0.008679 0.000178 -0.016337 -0.002061 -0.053188 0.005215 14 H 0.000464 -0.000510 -0.005283 0.007905 -0.001215 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000540 -0.000109 16 C -0.016329 -0.002070 -0.008678 0.000177 0.005215 -0.053194 17 H -0.005296 0.007921 0.000464 -0.000511 -0.000165 -0.001208 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000545 19 O 0.232667 -0.034863 -0.040896 0.002095 -0.000014 0.000694 20 O -0.040892 0.002095 0.232646 -0.034864 0.000695 -0.000014 21 C -0.062511 0.005511 -0.062509 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000720 0.005052 0.000721 0.000000 0.000000 23 H 0.005083 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030111 0.000898 0.001830 -0.024796 0.003488 -0.005801 2 C -0.035098 0.001632 0.002203 0.371243 -0.037721 -0.034284 3 C 0.371231 -0.037698 -0.034296 -0.035088 0.001626 0.002208 4 C -0.024797 0.003491 -0.005811 -0.030123 0.000900 0.001825 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008679 0.000464 0.000388 -0.016329 -0.005296 0.002107 8 H 0.000178 -0.000510 0.000014 -0.002070 0.007921 -0.000275 9 C -0.016337 -0.005283 0.002107 -0.008678 0.000464 0.000388 10 H -0.002061 0.007905 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053188 -0.001215 -0.000540 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053194 -0.001208 -0.000545 13 C 5.075072 0.356920 0.368642 0.329150 -0.028744 -0.035152 14 H 0.356920 0.625224 -0.043446 -0.028746 -0.011487 0.004709 15 H 0.368642 -0.043446 0.601478 -0.035159 0.004713 -0.010679 16 C 0.329150 -0.028746 -0.035159 5.075103 0.356903 0.368637 17 H -0.028744 -0.011487 0.004713 0.356903 0.625273 -0.043452 18 H -0.035152 0.004709 -0.010679 0.368637 -0.043452 0.601478 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000368 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002493 0.002092 0.000173 -0.000027 2 C -0.020439 -0.000063 0.001061 -0.000104 0.000223 3 C -0.000064 -0.020456 0.001063 -0.000104 0.000223 4 C 0.002496 0.001626 0.002094 0.000173 -0.000027 5 H 0.000454 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232667 -0.040892 -0.062511 0.005054 0.005083 8 H -0.034863 0.002095 0.005511 0.000720 -0.000316 9 C -0.040896 0.232646 -0.062509 0.005052 0.005086 10 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000368 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198849 -0.046009 0.265669 -0.050470 -0.034086 20 O -0.046009 8.198873 0.265664 -0.050460 -0.034089 21 C 0.265669 0.265664 4.653384 0.344931 0.370045 22 H -0.050470 -0.050460 0.344931 0.685934 -0.067655 23 H -0.034086 -0.034089 0.370045 -0.067655 0.603105 Mulliken charges: 1 1 C -0.101591 2 C -0.147910 3 C -0.147909 4 C -0.101610 5 H 0.123297 6 H 0.123295 7 C 0.078444 8 H 0.160075 9 C 0.078390 10 H 0.160071 11 H 0.124727 12 H 0.124718 13 C -0.278290 14 H 0.127349 15 H 0.149030 16 C -0.278292 17 H 0.127337 18 H 0.149020 19 O -0.478347 20 O -0.478339 21 C 0.207937 22 H 0.126025 23 H 0.152574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023192 3 C -0.023182 4 C 0.021685 7 C 0.238519 9 C 0.238460 13 C -0.001911 16 C -0.001935 19 O -0.478347 20 O -0.478339 21 C 0.486536 APT charges: 1 1 C -0.457281 2 C -0.547947 3 C -0.547864 4 C -0.457321 5 H 0.484449 6 H 0.484393 7 C -0.367707 8 H 0.471965 9 C -0.367710 10 H 0.472006 11 H 0.474760 12 H 0.474827 13 C -0.929030 14 H 0.388785 15 H 0.582061 16 C -0.928893 17 H 0.388573 18 H 0.582150 19 O -0.292987 20 O -0.293054 21 C -0.634891 22 H 0.553610 23 H 0.467106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027168 2 C -0.073120 3 C -0.073104 4 C 0.027072 7 C 0.104258 9 C 0.104296 13 C 0.041816 16 C 0.041830 19 O -0.292987 20 O -0.293054 21 C 0.385824 Electronic spatial extent (au): = 1485.1418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3034 ZZ= -62.1437 XY= -0.0012 XZ= 2.8249 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3016 ZZ= 1.8581 XY= -0.0012 XZ= 2.8249 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7678 YYY= 0.0020 ZZZ= -0.9055 XYY= -4.0794 XXY= -0.0013 XXZ= 0.4510 XZZ= 11.0206 YZZ= -0.0002 YYZ= -2.8060 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8660 YYYY= -453.5209 ZZZZ= -374.8279 XXXY= -0.0072 XXXZ= 18.8544 YYYX= -0.0046 YYYZ= 0.0011 ZZZX= 10.3949 ZZZY= 0.0077 XXYY= -281.2154 XXZZ= -255.2227 YYZZ= -134.5017 XXYZ= -0.0023 YYXZ= 1.1869 ZZXY= -0.0012 N-N= 6.491479006578D+02 E-N=-2.463403422576D+03 KE= 4.958692075520D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168155 29.026251 2 O -19.168146 29.026367 3 O -10.286023 15.888300 4 O -10.237384 15.880868 5 O -10.236777 15.892191 6 O -10.185783 15.881676 7 O -10.185613 15.887766 8 O -10.184999 15.890978 9 O -10.184982 15.885443 10 O -10.169178 15.876565 11 O -10.168688 15.886138 12 O -1.102111 2.290483 13 O -1.006409 2.783783 14 O -0.830584 1.393769 15 O -0.761102 1.732904 16 O -0.735993 1.473516 17 O -0.729958 1.511899 18 O -0.641461 1.871407 19 O -0.607856 1.697485 20 O -0.606734 1.504416 21 O -0.585295 1.405906 22 O -0.528810 1.344192 23 O -0.500666 1.235600 24 O -0.494693 0.988569 25 O -0.470845 1.372471 26 O -0.453099 1.129835 27 O -0.451445 1.557983 28 O -0.439879 1.455801 29 O -0.408473 1.373780 30 O -0.397516 1.222872 31 O -0.388485 1.335253 32 O -0.379533 1.737906 33 O -0.362678 1.576836 34 O -0.351208 2.031121 35 O -0.345830 1.372197 36 O -0.328515 2.080237 37 O -0.322522 1.474273 38 O -0.317248 1.376128 39 O -0.274651 1.485664 40 O -0.196483 1.364478 41 O -0.190508 1.731297 42 V -0.004617 1.485970 43 V 0.015431 1.609509 44 V 0.081000 0.915257 45 V 0.109309 1.687754 46 V 0.112676 1.183745 47 V 0.119645 0.934073 48 V 0.130578 1.027773 49 V 0.133836 1.168641 50 V 0.145655 1.769749 51 V 0.154508 1.476265 52 V 0.169647 1.340383 53 V 0.171655 1.165790 54 V 0.175191 1.480887 55 V 0.180018 1.674056 56 V 0.197237 1.279980 57 V 0.202997 1.210208 58 V 0.212500 2.247389 59 V 0.242896 1.377353 60 V 0.243187 1.426371 61 V 0.247895 1.298382 62 V 0.305771 1.659854 63 V 0.317424 1.461585 64 V 0.328669 1.784247 65 V 0.375835 2.420661 66 V 0.435523 1.974847 67 V 0.470783 1.836056 68 V 0.482673 1.849558 69 V 0.487316 1.723922 70 V 0.505733 1.943379 71 V 0.530408 2.089988 72 V 0.534089 2.107978 73 V 0.546817 2.682751 74 V 0.570175 2.010652 75 V 0.573650 2.105157 76 V 0.582502 1.893215 77 V 0.582918 2.332884 78 V 0.605968 2.037478 79 V 0.626441 1.941482 80 V 0.646684 2.544736 81 V 0.651718 2.585776 82 V 0.680282 2.396499 83 V 0.691783 2.207527 84 V 0.725478 2.419946 85 V 0.738149 2.502918 86 V 0.747124 2.102267 87 V 0.763063 2.595395 88 V 0.804857 2.689953 89 V 0.813039 2.493383 90 V 0.824729 2.636132 91 V 0.835678 2.550325 92 V 0.847809 2.543779 93 V 0.849114 2.717454 94 V 0.859102 2.467608 95 V 0.866603 2.758903 96 V 0.882288 2.477090 97 V 0.888053 2.763398 98 V 0.891082 2.716553 99 V 0.897245 2.421034 100 V 0.904016 2.640463 101 V 0.919503 2.645870 102 V 0.950544 2.581709 103 V 0.962277 2.723154 104 V 0.973366 2.502811 105 V 0.985613 2.701516 106 V 1.011373 2.627004 107 V 1.053427 2.444127 108 V 1.076090 2.863499 109 V 1.120459 2.670188 110 V 1.129660 2.448872 111 V 1.140327 2.491323 112 V 1.148093 2.912424 113 V 1.199618 2.731571 114 V 1.202991 2.410159 115 V 1.251521 2.443018 116 V 1.289960 2.613940 117 V 1.314352 3.088792 118 V 1.329320 2.513743 119 V 1.399935 2.550937 120 V 1.415047 2.593839 121 V 1.441411 2.613798 122 V 1.462987 2.614743 123 V 1.486732 2.665601 124 V 1.533142 2.751288 125 V 1.563820 2.815649 126 V 1.584157 2.784687 127 V 1.629014 2.826472 128 V 1.644007 2.794652 129 V 1.679894 2.875171 130 V 1.732409 2.883810 131 V 1.746871 2.873385 132 V 1.759813 3.108726 133 V 1.792143 3.008164 134 V 1.857998 3.081164 135 V 1.870908 3.167624 136 V 1.893790 3.375219 137 V 1.898646 3.266082 138 V 1.944180 3.272868 139 V 1.961288 3.454025 140 V 1.963128 3.439750 141 V 1.988870 3.731480 142 V 2.013138 3.677722 143 V 2.015466 3.676154 144 V 2.023245 3.500473 145 V 2.059219 3.569042 146 V 2.077817 3.498334 147 V 2.098840 3.469796 148 V 2.113572 3.535430 149 V 2.181260 3.674374 150 V 2.183757 3.631663 151 V 2.237830 3.551391 152 V 2.261891 3.625880 153 V 2.278182 3.580796 154 V 2.279619 3.533984 155 V 2.316274 3.724449 156 V 2.318609 3.591509 157 V 2.372390 3.754097 158 V 2.414584 3.847181 159 V 2.448594 3.809356 160 V 2.459887 3.794936 161 V 2.464068 3.874453 162 V 2.482327 3.840170 163 V 2.510897 4.035326 164 V 2.550429 3.953358 165 V 2.590776 4.382890 166 V 2.633653 4.414771 167 V 2.648737 4.252946 168 V 2.674129 4.230548 169 V 2.691906 4.389545 170 V 2.701499 4.314872 171 V 2.754733 4.306705 172 V 2.767632 4.287692 173 V 2.803451 4.638480 174 V 2.888656 4.501814 175 V 2.896722 4.660038 176 V 2.943390 4.756884 177 V 3.132744 4.935383 178 V 3.137578 4.878633 179 V 4.011916 10.923963 180 V 4.124305 10.773937 181 V 4.127735 10.127501 182 V 4.223135 10.317962 183 V 4.288346 10.231805 184 V 4.360760 10.435607 185 V 4.379917 10.329707 186 V 4.448629 10.394575 187 V 4.509014 10.502739 188 V 4.603267 10.567509 189 V 4.870968 11.529713 Total kinetic energy from orbitals= 4.958692075520D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.480 -0.003 176.000 -16.894 -0.002 166.130 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 -0.000000402 -0.000004039 -0.000004341 2 6 0.000001483 -0.000002244 -0.000004077 3 6 0.000007270 -0.000001069 -0.000004865 4 6 -0.000000477 0.000002866 0.000003930 5 1 -0.000000419 -0.000000392 0.000000522 6 1 -0.000001900 -0.000000387 0.000000488 7 6 0.000014865 -0.000011265 0.000001162 8 1 0.000008685 0.000000393 -0.000001068 9 6 -0.000020420 0.000017333 0.000013636 10 1 0.000000715 -0.000003558 0.000001572 11 1 -0.000002273 -0.000000708 0.000000325 12 1 0.000003731 -0.000000321 0.000000145 13 6 -0.000003662 0.000000403 -0.000000784 14 1 0.000002736 -0.000000182 -0.000000462 15 1 -0.000000065 -0.000000609 -0.000003310 16 6 -0.000001490 0.000001227 -0.000001403 17 1 -0.000000879 0.000000554 -0.000000153 18 1 0.000000638 0.000000382 -0.000001560 19 8 -0.000022588 0.000006713 0.000004422 20 8 0.000013515 0.000004195 -0.000001724 21 6 -0.000001174 -0.000009485 -0.000004255 22 1 0.000003754 -0.000000358 0.000002825 23 1 -0.000001640 0.000000548 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022588 RMS 0.000006003 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012072 RMS 0.000002180 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 --- -0.02815 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17378 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28154 Eigenvalues --- 0.29530 0.29696 0.31247 0.32495 0.32657 Eigenvalues --- 0.32770 0.33123 0.34546 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42059 0.42955 0.43981 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D74 1 0.54418 0.54416 0.15997 -0.15997 0.14213 D66 D33 D3 D20 D46 1 -0.14210 0.12527 -0.12525 0.11899 -0.11897 RFO step: Lambda0=1.008857418D-09 Lambda=-1.93778537D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022275 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34834 -0.00001 0.00000 -0.00002 -0.00002 4.34832 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 4.34814 0.00000 0.00000 0.00018 0.00018 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61429 -0.00001 0.00000 -0.00004 -0.00004 2.61425 R14 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R15 4.42104 0.00000 0.00000 0.00095 0.00095 4.42199 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R18 4.42273 0.00000 0.00000 -0.00074 -0.00074 4.42199 R19 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R22 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R25 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R26 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R27 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A4 1.69850 0.00000 0.00000 0.00000 0.00000 1.69849 A5 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A7 1.73637 0.00000 0.00000 -0.00011 -0.00011 1.73626 A8 1.64381 0.00000 0.00000 0.00012 0.00012 1.64394 A9 2.02363 0.00000 0.00000 0.00005 0.00005 2.02368 A10 1.69856 0.00000 0.00000 -0.00007 -0.00007 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A13 1.73617 0.00000 0.00000 0.00009 0.00009 1.73626 A14 1.64405 0.00000 0.00000 -0.00012 -0.00012 1.64394 A15 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02368 A16 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.54594 0.00000 0.00000 0.00011 0.00011 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78504 0.00000 0.00000 -0.00020 -0.00020 1.78483 A22 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A25 1.81542 0.00000 0.00000 -0.00001 -0.00001 1.81541 A26 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A27 1.54618 0.00000 0.00000 -0.00013 -0.00013 1.54605 A28 1.78471 0.00000 0.00000 0.00012 0.00012 1.78483 A29 2.22083 0.00000 0.00000 0.00005 0.00005 2.22089 A30 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A31 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A32 1.81545 0.00000 0.00000 -0.00004 -0.00004 1.81541 A33 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A34 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A35 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A36 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83825 A37 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A39 1.77284 0.00000 0.00000 0.00028 0.00028 1.77312 A40 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A42 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A46 1.77339 0.00000 0.00000 -0.00027 -0.00027 1.77312 A47 1.84728 0.00000 0.00000 -0.00007 -0.00007 1.84721 A48 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 A49 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A50 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A51 1.91223 0.00000 0.00000 -0.00002 -0.00002 1.91220 A52 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A53 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A54 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15223 0.00000 0.00000 -0.00011 -0.00011 -1.15234 D2 -2.98727 0.00000 0.00000 0.00002 0.00002 -2.98724 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73982 0.00000 0.00000 -0.00012 -0.00012 1.73970 D5 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D6 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D7 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D8 2.89286 0.00000 0.00000 0.00012 0.00012 2.89298 D9 -2.89312 0.00000 0.00000 0.00014 0.00014 -2.89298 D10 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D11 -3.03978 0.00000 0.00000 -0.00009 -0.00009 -3.03987 D12 0.99666 0.00000 0.00000 -0.00015 -0.00015 0.99651 D13 -1.00137 0.00000 0.00000 -0.00008 -0.00008 -1.00145 D14 -0.92560 0.00000 0.00000 -0.00012 -0.00012 -0.92572 D15 3.11085 0.00000 0.00000 -0.00019 -0.00019 3.11066 D16 1.11281 0.00000 0.00000 -0.00011 -0.00011 1.11270 D17 1.11981 0.00000 0.00000 -0.00006 -0.00006 1.11975 D18 -1.12693 0.00000 0.00000 -0.00013 -0.00013 -1.12706 D19 -3.12496 0.00000 0.00000 -0.00005 -0.00005 -3.12502 D20 -0.55007 0.00000 0.00000 -0.00041 -0.00041 -0.55048 D21 -2.72500 0.00000 0.00000 -0.00042 -0.00042 -2.72542 D22 1.55852 0.00000 0.00000 -0.00043 -0.00043 1.55809 D23 1.21377 0.00000 0.00000 -0.00035 -0.00035 1.21342 D24 -0.96117 0.00000 0.00000 -0.00036 -0.00036 -0.96153 D25 -2.96083 0.00000 0.00000 -0.00037 -0.00037 -2.96120 D26 3.00574 0.00000 0.00000 -0.00040 -0.00040 3.00534 D27 0.83081 0.00000 0.00000 -0.00042 -0.00042 0.83039 D28 -1.16886 0.00000 0.00000 -0.00042 -0.00042 -1.16928 D29 1.15242 0.00000 0.00000 -0.00008 -0.00008 1.15234 D30 -1.73964 0.00000 0.00000 -0.00006 -0.00006 -1.73970 D31 2.98726 0.00000 0.00000 -0.00001 -0.00001 2.98724 D32 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D33 -0.58105 0.00000 0.00000 0.00009 0.00009 -0.58096 D34 2.81008 0.00000 0.00000 0.00011 0.00011 2.81018 D35 -0.99634 0.00000 0.00000 -0.00017 -0.00017 -0.99651 D36 3.04005 0.00000 0.00000 -0.00018 -0.00018 3.03987 D37 1.00158 0.00000 0.00000 -0.00013 -0.00013 1.00145 D38 -3.11048 0.00000 0.00000 -0.00018 -0.00018 -3.11066 D39 0.92591 0.00000 0.00000 -0.00019 -0.00019 0.92572 D40 -1.11256 0.00000 0.00000 -0.00014 -0.00014 -1.11270 D41 1.12720 0.00000 0.00000 -0.00014 -0.00014 1.12706 D42 -1.11960 0.00000 0.00000 -0.00015 -0.00015 -1.11975 D43 3.12512 0.00000 0.00000 -0.00010 -0.00010 3.12502 D44 2.72593 0.00000 0.00000 -0.00050 -0.00050 2.72543 D45 -1.55756 0.00000 0.00000 -0.00053 -0.00053 -1.55809 D46 0.55096 0.00000 0.00000 -0.00048 -0.00048 0.55048 D47 0.96189 0.00000 0.00000 -0.00036 -0.00036 0.96153 D48 2.96158 0.00000 0.00000 -0.00038 -0.00038 2.96120 D49 -1.21308 0.00000 0.00000 -0.00034 -0.00034 -1.21342 D50 -0.83000 0.00000 0.00000 -0.00039 -0.00039 -0.83039 D51 1.16970 0.00000 0.00000 -0.00042 -0.00042 1.16928 D52 -3.00497 0.00000 0.00000 -0.00037 -0.00037 -3.00534 D53 -0.64781 0.00000 0.00000 0.00024 0.00024 -0.64757 D54 1.28007 0.00000 0.00000 0.00034 0.00034 1.28041 D55 -2.44574 0.00000 0.00000 0.00041 0.00041 -2.44533 D56 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D57 1.77280 0.00000 0.00000 0.00005 0.00005 1.77285 D58 -1.91800 0.00000 0.00000 0.00006 0.00006 -1.91794 D59 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D60 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D61 2.59249 0.00000 0.00000 -0.00010 -0.00010 2.59239 D62 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D63 -2.59222 0.00000 0.00000 -0.00018 -0.00018 -2.59240 D64 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D65 2.16040 0.00000 0.00000 0.00025 0.00025 2.16065 D66 -2.47202 0.00000 0.00000 0.00028 0.00028 -2.47174 D67 0.18683 0.00001 0.00000 0.00034 0.00034 0.18717 D68 0.34196 0.00000 0.00000 -0.00047 -0.00047 0.34149 D69 0.64730 0.00000 0.00000 0.00027 0.00027 0.64757 D70 -1.28076 0.00000 0.00000 0.00035 0.00035 -1.28041 D71 2.44500 0.00000 0.00000 0.00033 0.00033 2.44533 D72 -2.16051 0.00000 0.00000 -0.00014 -0.00014 -2.16065 D73 -0.18708 0.00000 0.00000 -0.00008 -0.00008 -0.18717 D74 2.47179 0.00000 0.00000 -0.00004 -0.00004 2.47174 D75 -0.34095 0.00000 0.00000 -0.00055 -0.00055 -0.34149 D76 -0.62010 0.00000 0.00000 0.00031 0.00031 -0.61980 D77 -2.64985 0.00000 0.00000 0.00029 0.00029 -2.64956 D78 1.57342 0.00000 0.00000 0.00029 0.00029 1.57371 D79 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D80 2.16669 0.00000 0.00000 0.00062 0.00062 2.16732 D81 -2.09795 0.00000 0.00000 0.00063 0.00063 -2.09732 D82 -2.16796 0.00000 0.00000 0.00064 0.00064 -2.16732 D83 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D84 2.01787 0.00000 0.00000 0.00068 0.00068 2.01855 D85 2.09667 0.00000 0.00000 0.00065 0.00065 2.09732 D86 -2.01923 0.00000 0.00000 0.00068 0.00068 -2.01855 D87 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D88 0.61950 0.00000 0.00000 0.00029 0.00029 0.61980 D89 -1.57399 0.00000 0.00000 0.00028 0.00028 -1.57371 D90 2.64929 0.00000 0.00000 0.00027 0.00027 2.64956 D91 -0.30105 0.00000 0.00000 -0.00039 -0.00039 -0.30144 D92 1.78363 0.00000 0.00000 -0.00038 -0.00038 1.78325 D93 -2.37566 0.00000 0.00000 -0.00038 -0.00038 -2.37604 D94 0.30114 0.00000 0.00000 0.00030 0.00030 0.30144 D95 -1.78352 0.00000 0.00000 0.00027 0.00027 -1.78325 D96 2.37578 0.00000 0.00000 0.00026 0.00026 2.37604 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-9.184498D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3395 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(9,20) 1.3928 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3404 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1302 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7631 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3166 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0008 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6717 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.487 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1835 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9457 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3204 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0004 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.665 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4754 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1973 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.95 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5407 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1317 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5757 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0504 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.275 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2463 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9504 -DE/DX = 0.0 ! ! A25 A(7,8,17) 104.0157 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.0501 -DE/DX = 0.0 ! ! A27 A(3,9,10) 88.5896 -DE/DX = 0.0 ! ! A28 A(3,9,20) 102.2566 -DE/DX = 0.0 ! ! A29 A(7,9,10) 127.2443 -DE/DX = 0.0 ! ! A30 A(7,9,20) 108.9519 -DE/DX = 0.0 ! ! A31 A(10,9,20) 116.4634 -DE/DX = 0.0 ! ! A32 A(9,10,14) 104.0175 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.1671 -DE/DX = 0.0 ! ! A34 A(3,13,15) 108.056 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.825 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.3248 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.9626 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.1834 -DE/DX = 0.0 ! ! A39 A(10,14,13) 101.5761 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.8255 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.1633 -DE/DX = 0.0 ! ! A42 A(2,16,18) 108.06 -DE/DX = 0.0 ! ! A43 A(13,16,17) 110.963 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.3233 -DE/DX = 0.0 ! ! A46 A(8,17,16) 101.6075 -DE/DX = 0.0 ! ! A47 A(7,19,21) 105.8413 -DE/DX = 0.0 ! ! A48 A(9,20,21) 105.8396 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2935 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.8887 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5625 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.89 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5607 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0179 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1577 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2855 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6841 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4557 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0125 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0079 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7489 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7637 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0069 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1663 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1047 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3742 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0327 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2383 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7595 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1606 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5683 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0472 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5165 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1311 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2965 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5439 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0707 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6431 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2163 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6017 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9707 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0288 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6738 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1572 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4545 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2919 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0055 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.086 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.182 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3863 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2174 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0506 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7451 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5837 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1484 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0559 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1842 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2418 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5675 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.1121 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6861 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5046 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5553 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0187 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.172 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -37.117 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 73.3426 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -140.1306 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) -0.0112 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 101.5739 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -109.8935 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -101.5787 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) 0.0064 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 148.539 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 109.8918 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -148.5232 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) 0.0095 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) 123.7819 -DE/DX = 0.0 ! ! D66 D(8,7,19,21) -141.6362 -DE/DX = 0.0 ! ! D67 D(9,7,19,21) 10.7044 -DE/DX = 0.0 ! ! D68 D(7,8,17,16) 19.5931 -DE/DX = 0.0 ! ! D69 D(3,9,10,14) 37.0878 -DE/DX = 0.0 ! ! D70 D(7,9,10,14) -73.3822 -DE/DX = 0.0 ! ! D71 D(20,9,10,14) 140.088 -DE/DX = 0.0 ! ! D72 D(3,9,20,21) -123.7883 -DE/DX = 0.0 ! ! D73 D(7,9,20,21) -10.7191 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) 141.6229 -DE/DX = 0.0 ! ! D75 D(9,10,14,13) -19.5347 -DE/DX = 0.0 ! ! D76 D(3,13,14,10) -35.5294 -DE/DX = 0.0 ! ! D77 D(15,13,14,10) -151.8255 -DE/DX = 0.0 ! ! D78 D(16,13,14,10) 90.1504 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) -0.0339 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.1425 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.2037 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.2147 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) -0.0383 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.6155 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.1302 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.6934 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) -0.0396 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.4949 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.183 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.793 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) -17.2487 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) 102.1943 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) -136.1153 -DE/DX = 0.0 ! ! D94 D(9,20,21,19) 17.2542 -DE/DX = 0.0 ! ! D95 D(9,20,21,22) -102.188 -DE/DX = 0.0 ! ! D96 D(9,20,21,23) 136.122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382782 0.000000 3 C 2.401912 2.732772 0.000000 4 C 1.411430 2.401919 1.382778 0.000000 5 H 1.087077 2.145442 3.377800 2.167303 0.000000 6 H 2.167292 3.377777 2.145456 1.087077 2.490695 7 C 2.831486 2.301042 3.012447 3.157418 3.427810 8 H 3.464626 2.518039 3.701150 3.975372 4.079362 9 C 3.157599 3.012547 2.300938 2.831465 3.898275 10 H 3.975583 3.701187 2.518186 3.464808 4.832141 11 H 3.385361 3.814548 1.088925 2.134912 4.268891 12 H 2.134921 1.088928 3.814564 3.385371 2.458074 13 C 2.922486 2.559464 1.514624 2.518435 4.009029 14 H 3.844743 3.324635 2.155789 3.387276 4.923125 15 H 3.499340 3.280460 2.129056 3.004790 4.541561 16 C 2.518528 1.514632 2.559450 2.922604 3.491909 17 H 3.387174 2.155755 3.324183 3.844477 4.289316 18 H 3.005332 2.129114 3.280941 3.500110 3.866984 19 O 3.067843 2.932180 3.853416 3.555246 3.223170 20 O 3.555390 3.853535 2.931733 3.067552 4.010997 21 C 3.694750 3.936004 3.935678 3.694488 3.831257 22 H 4.757012 4.848580 4.848249 4.756755 4.888960 23 H 3.741678 4.300931 4.300560 3.741376 3.608807 6 7 8 9 10 6 H 0.000000 7 C 3.897935 0.000000 8 H 4.831794 1.081403 0.000000 9 C 3.427709 1.383424 2.212290 0.000000 10 H 4.079541 2.212272 2.692416 1.081403 0.000000 11 H 2.458089 3.751103 4.484817 2.702780 2.635616 12 H 4.268866 2.703062 2.635553 3.751337 4.484913 13 C 3.491835 3.202194 3.451091 2.845796 2.777672 14 H 4.289389 3.334166 3.433655 2.805890 2.340410 15 H 3.866500 4.280513 4.500465 3.894726 3.757221 16 C 4.009155 2.845594 2.777347 3.201830 3.450625 17 H 4.922802 2.805032 2.339513 3.332980 3.432256 18 H 4.542450 3.894503 3.756599 4.280295 4.500060 19 O 4.010565 1.392865 2.109945 2.259529 3.257643 20 O 3.222717 2.259536 3.257707 1.392849 2.109951 21 C 3.830699 2.244580 3.162010 2.244558 3.161945 22 H 4.888405 2.863445 3.563652 2.863385 3.563498 23 H 3.608141 3.089196 4.046433 3.089197 4.046416 11 12 13 14 15 11 H 0.000000 12 H 4.890667 0.000000 13 C 2.218847 3.541365 0.000000 14 H 2.504984 4.211771 1.098318 0.000000 15 H 2.586104 4.223076 1.098725 1.746815 0.000000 16 C 3.541339 2.218806 1.557657 2.203794 2.181336 17 H 4.211222 2.505111 2.203805 2.343533 2.897463 18 H 4.223601 2.585808 2.181342 2.897008 2.279734 19 O 4.539768 3.069706 4.375200 4.644146 5.404941 20 O 3.068937 4.540135 3.946689 4.025257 4.898535 21 C 4.311615 4.312267 4.822281 5.005021 5.825571 22 H 5.127616 5.128306 5.638857 5.653608 6.680514 23 H 4.650128 4.650849 5.375230 5.719703 6.290136 16 17 18 19 20 16 C 0.000000 17 H 1.098325 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946780 4.024755 4.898730 0.000000 20 O 4.374844 4.643039 5.404852 2.288118 0.000000 21 C 4.822169 5.004209 5.825684 1.420516 1.420535 22 H 5.638702 5.652708 6.680499 2.074935 2.074967 23 H 5.375211 5.719053 6.290469 2.062540 2.062533 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093577 1.806983 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 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533974 0.9990791 0.9274563 1\1\GINC-CX1-132-1-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\26-Feb-20 18\0\\# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full\\Title Card Required\\0,1\C,-0.813727 ,0.705759,1.466775\C,-1.102949,1.366396,0.286947\C,-1.102657,-1.366376 ,0.286963\C,-0.813492,-0.705671,1.466763\H,-0.3706,1.245467,2.299896\H ,-0.37008,-1.245228,2.29983\C,0.755766,0.691815,-0.889877\H,0.450497,1 .346415,-1.694701\C,0.755756,-0.691609,-0.890027\H,0.450559,-1.346001, -1.695048\H,-0.963652,-2.445298,0.238349\H,-0.964305,2.445369,0.238373 \C,-2.082816,-0.778938,-0.707165\H,-1.883312,-1.172113,-1.713104\H,-3. 087805,-1.139807,-0.448384\C,-2.082648,0.778719,-0.707506\H,-1.882386, 1.17142,-1.713488\H,-3.087733,1.139927,-0.449579\O,1.797271,1.144053,- 0.083143\O,1.7971,-1.144065,-0.083235\C,2.587393,-0.000065,0.207659\H, 3.494719,-0.00009,-0.422203\H,2.855374,-0.000145,1.267893\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=4.042e-09\RMSF=6.003e-06\ Dipole=-0.0502528,0.0000544,-0.4263884\Polar=0.,0.,0.,0.,0.,0.\Quadrup ole=0.3296722,-1.7111553,1.3814831,-0.0008745,2.1002272,0.0001508\PG=C 01 [X(C9H12O2)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 55 minutes 17.1 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 26 16:51:38 2018. 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,-0.813727,0.705759,1.466775 C,0,-1.102949,1.366396,0.286947 C,0,-1.102657,-1.366376,0.286963 C,0,-0.813492,-0.705671,1.466763 H,0,-0.3706,1.245467,2.299896 H,0,-0.37008,-1.245228,2.29983 C,0,0.755766,0.691815,-0.889877 H,0,0.450497,1.346415,-1.694701 C,0,0.755756,-0.691609,-0.890027 H,0,0.450559,-1.346001,-1.695048 H,0,-0.963652,-2.445298,0.238349 H,0,-0.964305,2.445369,0.238373 C,0,-2.082816,-0.778938,-0.707165 H,0,-1.883312,-1.172113,-1.713104 H,0,-3.087805,-1.139807,-0.448384 C,0,-2.082648,0.778719,-0.707506 H,0,-1.882386,1.17142,-1.713488 H,0,-3.087733,1.139927,-0.449579 O,0,1.797271,1.144053,-0.083143 O,0,1.7971,-1.144065,-0.083235 C,0,2.587393,-0.000065,0.207659 H,0,3.494719,-0.00009,-0.422203 H,0,2.855374,-0.000145,1.267893 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(8,17) 2.3395 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(9,20) 1.3928 calculate D2E/DX2 analytically ! ! R18 R(10,14) 2.3404 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1302 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7631 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3166 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0008 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6717 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.487 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1835 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9457 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3204 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0004 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.665 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4754 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1973 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.95 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5407 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1317 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5757 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0504 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.275 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2463 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4617 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9504 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 104.0157 calculate D2E/DX2 analytically ! ! A26 A(3,9,7) 107.0501 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 88.5896 calculate D2E/DX2 analytically ! ! A28 A(3,9,20) 102.2566 calculate D2E/DX2 analytically ! ! A29 A(7,9,10) 127.2443 calculate D2E/DX2 analytically ! ! A30 A(7,9,20) 108.9519 calculate D2E/DX2 analytically ! ! A31 A(10,9,20) 116.4634 calculate D2E/DX2 analytically ! ! A32 A(9,10,14) 104.0175 calculate D2E/DX2 analytically ! ! A33 A(3,13,14) 110.1671 calculate D2E/DX2 analytically ! ! A34 A(3,13,15) 108.056 calculate D2E/DX2 analytically ! ! A35 A(3,13,16) 112.825 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 105.3248 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.9626 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 109.1834 calculate D2E/DX2 analytically ! ! A39 A(10,14,13) 101.5761 calculate D2E/DX2 analytically ! ! A40 A(2,16,13) 112.8255 calculate D2E/DX2 analytically ! ! A41 A(2,16,17) 110.1633 calculate D2E/DX2 analytically ! ! A42 A(2,16,18) 108.06 calculate D2E/DX2 analytically ! ! A43 A(13,16,17) 110.963 calculate D2E/DX2 analytically ! ! A44 A(13,16,18) 109.184 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 105.3233 calculate D2E/DX2 analytically ! ! A46 A(8,17,16) 101.6075 calculate D2E/DX2 analytically ! ! A47 A(7,19,21) 105.8413 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 105.8396 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2935 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.8887 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.5625 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.89 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.5607 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0179 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1577 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2855 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6841 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4557 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0125 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0079 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7489 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7637 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0069 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1663 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.1047 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3742 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0327 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2383 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7595 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1606 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5683 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0472 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5165 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1311 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2965 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5439 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0707 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6431 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.2163 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6017 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9707 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0288 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6738 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1572 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4545 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2919 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0055 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.086 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.182 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3863 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2174 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0506 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7451 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5837 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1484 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0559 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1842 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2418 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5675 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.1121 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6861 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5046 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5553 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 67.0187 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.172 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,17) -37.117 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,17) 73.3426 calculate D2E/DX2 analytically ! ! D55 D(19,7,8,17) -140.1306 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,3) -0.0112 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,10) 101.5739 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,20) -109.8935 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -101.5787 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,10) 0.0064 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,20) 148.539 calculate D2E/DX2 analytically ! ! D62 D(19,7,9,3) 109.8918 calculate D2E/DX2 analytically ! ! D63 D(19,7,9,10) -148.5232 calculate D2E/DX2 analytically ! ! D64 D(19,7,9,20) 0.0095 calculate D2E/DX2 analytically ! ! D65 D(2,7,19,21) 123.7819 calculate D2E/DX2 analytically ! ! D66 D(8,7,19,21) -141.6362 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,21) 10.7044 calculate D2E/DX2 analytically ! ! D68 D(7,8,17,16) 19.5931 calculate D2E/DX2 analytically ! ! D69 D(3,9,10,14) 37.0878 calculate D2E/DX2 analytically ! ! D70 D(7,9,10,14) -73.3822 calculate D2E/DX2 analytically ! ! D71 D(20,9,10,14) 140.088 calculate D2E/DX2 analytically ! ! D72 D(3,9,20,21) -123.7883 calculate D2E/DX2 analytically ! ! D73 D(7,9,20,21) -10.7191 calculate D2E/DX2 analytically ! ! D74 D(10,9,20,21) 141.6229 calculate D2E/DX2 analytically ! ! D75 D(9,10,14,13) -19.5347 calculate D2E/DX2 analytically ! ! D76 D(3,13,14,10) -35.5294 calculate D2E/DX2 analytically ! ! D77 D(15,13,14,10) -151.8255 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,10) 90.1504 calculate D2E/DX2 analytically ! ! D79 D(3,13,16,2) -0.0339 calculate D2E/DX2 analytically ! ! D80 D(3,13,16,17) 124.1425 calculate D2E/DX2 analytically ! ! D81 D(3,13,16,18) -120.2037 calculate D2E/DX2 analytically ! ! D82 D(14,13,16,2) -124.2147 calculate D2E/DX2 analytically ! ! D83 D(14,13,16,17) -0.0383 calculate D2E/DX2 analytically ! ! D84 D(14,13,16,18) 115.6155 calculate D2E/DX2 analytically ! ! D85 D(15,13,16,2) 120.1302 calculate D2E/DX2 analytically ! ! D86 D(15,13,16,17) -115.6934 calculate D2E/DX2 analytically ! ! D87 D(15,13,16,18) -0.0396 calculate D2E/DX2 analytically ! ! D88 D(2,16,17,8) 35.4949 calculate D2E/DX2 analytically ! ! D89 D(13,16,17,8) -90.183 calculate D2E/DX2 analytically ! ! D90 D(18,16,17,8) 151.793 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) -17.2487 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) 102.1943 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) -136.1153 calculate D2E/DX2 analytically ! ! D94 D(9,20,21,19) 17.2542 calculate D2E/DX2 analytically ! ! D95 D(9,20,21,22) -102.188 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,23) 136.122 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 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382782 0.000000 3 C 2.401912 2.732772 0.000000 4 C 1.411430 2.401919 1.382778 0.000000 5 H 1.087077 2.145442 3.377800 2.167303 0.000000 6 H 2.167292 3.377777 2.145456 1.087077 2.490695 7 C 2.831486 2.301042 3.012447 3.157418 3.427810 8 H 3.464626 2.518039 3.701150 3.975372 4.079362 9 C 3.157599 3.012547 2.300938 2.831465 3.898275 10 H 3.975583 3.701187 2.518186 3.464808 4.832141 11 H 3.385361 3.814548 1.088925 2.134912 4.268891 12 H 2.134921 1.088928 3.814564 3.385371 2.458074 13 C 2.922486 2.559464 1.514624 2.518435 4.009029 14 H 3.844743 3.324635 2.155789 3.387276 4.923125 15 H 3.499340 3.280460 2.129056 3.004790 4.541561 16 C 2.518528 1.514632 2.559450 2.922604 3.491909 17 H 3.387174 2.155755 3.324183 3.844477 4.289316 18 H 3.005332 2.129114 3.280941 3.500110 3.866984 19 O 3.067843 2.932180 3.853416 3.555246 3.223170 20 O 3.555390 3.853535 2.931733 3.067552 4.010997 21 C 3.694750 3.936004 3.935678 3.694488 3.831257 22 H 4.757012 4.848580 4.848249 4.756755 4.888960 23 H 3.741678 4.300931 4.300560 3.741376 3.608807 6 7 8 9 10 6 H 0.000000 7 C 3.897935 0.000000 8 H 4.831794 1.081403 0.000000 9 C 3.427709 1.383424 2.212290 0.000000 10 H 4.079541 2.212272 2.692416 1.081403 0.000000 11 H 2.458089 3.751103 4.484817 2.702780 2.635616 12 H 4.268866 2.703062 2.635553 3.751337 4.484913 13 C 3.491835 3.202194 3.451091 2.845796 2.777672 14 H 4.289389 3.334166 3.433655 2.805890 2.340410 15 H 3.866500 4.280513 4.500465 3.894726 3.757221 16 C 4.009155 2.845594 2.777347 3.201830 3.450625 17 H 4.922802 2.805032 2.339513 3.332980 3.432256 18 H 4.542450 3.894503 3.756599 4.280295 4.500060 19 O 4.010565 1.392865 2.109945 2.259529 3.257643 20 O 3.222717 2.259536 3.257707 1.392849 2.109951 21 C 3.830699 2.244580 3.162010 2.244558 3.161945 22 H 4.888405 2.863445 3.563652 2.863385 3.563498 23 H 3.608141 3.089196 4.046433 3.089197 4.046416 11 12 13 14 15 11 H 0.000000 12 H 4.890667 0.000000 13 C 2.218847 3.541365 0.000000 14 H 2.504984 4.211771 1.098318 0.000000 15 H 2.586104 4.223076 1.098725 1.746815 0.000000 16 C 3.541339 2.218806 1.557657 2.203794 2.181336 17 H 4.211222 2.505111 2.203805 2.343533 2.897463 18 H 4.223601 2.585808 2.181342 2.897008 2.279734 19 O 4.539768 3.069706 4.375200 4.644146 5.404941 20 O 3.068937 4.540135 3.946689 4.025257 4.898535 21 C 4.311615 4.312267 4.822281 5.005021 5.825571 22 H 5.127616 5.128306 5.638857 5.653608 6.680514 23 H 4.650128 4.650849 5.375230 5.719703 6.290136 16 17 18 19 20 16 C 0.000000 17 H 1.098325 0.000000 18 H 1.098724 1.746803 0.000000 19 O 3.946780 4.024755 4.898730 0.000000 20 O 4.374844 4.643039 5.404852 2.288118 0.000000 21 C 4.822169 5.004209 5.825684 1.420516 1.420535 22 H 5.638702 5.652708 6.680499 2.074935 2.074967 23 H 5.375211 5.719053 6.290469 2.062540 2.062533 21 22 23 21 C 0.000000 22 H 1.104521 0.000000 23 H 1.093577 1.806983 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 -0.813727 0.705759 1.466775 2 6 0 -1.102949 1.366396 0.286947 3 6 0 -1.102657 -1.366376 0.286963 4 6 0 -0.813492 -0.705671 1.466763 5 1 0 -0.370600 1.245467 2.299896 6 1 0 -0.370080 -1.245228 2.299830 7 6 0 0.755766 0.691815 -0.889877 8 1 0 0.450497 1.346415 -1.694701 9 6 0 0.755756 -0.691609 -0.890027 10 1 0 0.450559 -1.346001 -1.695048 11 1 0 -0.963652 -2.445298 0.238349 12 1 0 -0.964305 2.445369 0.238373 13 6 0 -2.082816 -0.778938 -0.707165 14 1 0 -1.883312 -1.172113 -1.713104 15 1 0 -3.087805 -1.139807 -0.448384 16 6 0 -2.082648 0.778719 -0.707506 17 1 0 -1.882386 1.171420 -1.713488 18 1 0 -3.087733 1.139927 -0.449579 19 8 0 1.797271 1.144053 -0.083143 20 8 0 1.797100 -1.144065 -0.083235 21 6 0 2.587393 -0.000065 0.207659 22 1 0 3.494719 -0.000090 -0.422203 23 1 0 2.855374 -0.000145 1.267893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533974 0.9990791 0.9274563 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537721132464 1.333691277093 2.771803002472 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 -1.537721132464 1.333691277093 2.771803002472 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 -1.537721132464 1.333691277093 2.771803002472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537721132464 1.333691277093 2.771803002472 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084271462442 2.582114298568 0.542251198562 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 -2.084271462442 2.582114298568 0.542251198562 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 -2.084271462442 2.582114298568 0.542251198562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084271462442 2.582114298568 0.542251198562 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083719834606 -2.582076365068 0.542281434180 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 -2.083719834606 -2.582076365068 0.542281434180 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 -2.083719834606 -2.582076365068 0.542281434180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083719834606 -2.582076365068 0.542281434180 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537277135758 -1.333524878661 2.771780325759 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537277135758 -1.333524878661 2.771780325759 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537277135758 -1.333524878661 2.771780325759 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537277135758 -1.333524878661 2.771780325759 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700332426369 2.353591560899 4.346173528028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700332426369 2.353591560899 4.346173528028 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699349925721 -2.353139869682 4.346048806104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699349925721 -2.353139869682 4.346048806104 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428190804138 1.307340837001 -1.681623868045 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 C7 Shell 22 SP 3 bf 66 - 69 1.428190804138 1.307340837001 -1.681623868045 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 C7 Shell 23 SP 1 bf 70 - 73 1.428190804138 1.307340837001 -1.681623868045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428190804138 1.307340837001 -1.681623868045 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851316038525 2.544355582823 -3.202520813218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851316038525 2.544355582823 -3.202520813218 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428171819706 -1.306951648660 -1.681907326965 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 C9 Shell 28 SP 3 bf 83 - 86 1.428171819706 -1.306951648660 -1.681907326965 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 C9 Shell 29 SP 1 bf 87 - 90 1.428171819706 -1.306951648660 -1.681907326965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428171819706 -1.306951648660 -1.681907326965 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851433031894 -2.543573292980 -3.203176548186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851433031894 -2.543573292980 -3.203176548186 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821038521488 -4.620943472572 0.450414287956 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 -1.821038521488 -4.620943472572 0.450414287956 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.822272204487 4.621077764610 0.450459641383 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 -1.822272204487 4.621077764610 0.450459641383 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935951874274 -1.471979363258 -1.336348226853 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935951874274 -1.471979363258 -1.336348226853 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935951874274 -1.471979363258 -1.336348226853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935951874274 -1.471979363258 -1.336348226853 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.558943976633 -2.214972448126 -3.237297443242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.558943976633 -2.214972448126 -3.237297443242 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835105873575 -2.153922879781 -0.847323008459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835105873575 -2.153922879781 -0.847323008459 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935634302134 1.471565775704 -1.336992623464 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 -3.935634302134 1.471565775704 -1.336992623464 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 -3.935634302134 1.471565775704 -1.336992623464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935634302134 1.471565775704 -1.336992623464 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.557193942566 2.213663105196 -3.238023098077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.557193942566 2.213663105196 -3.238023098077 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.834969669646 2.154150036043 -0.849581231187 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.834969669646 2.154150036043 -0.849581231187 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396350048665 2.161946738259 -0.157117545957 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 O19 Shell 54 SP 3 bf 142 - 145 3.396350048665 2.161946738259 -0.157117545957 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 O19 Shell 55 SP 1 bf 146 - 149 3.396350048665 2.161946738259 -0.157117545957 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396350048665 2.161946738259 -0.157117545957 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396026761320 -2.161969641457 -0.157291400762 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 O20 Shell 58 SP 3 bf 157 - 160 3.396026761320 -2.161969641457 -0.157291400762 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 O20 Shell 59 SP 1 bf 161 - 164 3.396026761320 -2.161969641457 -0.157291400762 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396026761320 -2.161969641457 -0.157291400762 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889464168141 -0.000122995233 0.392418592938 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889464168141 -0.000122995233 0.392418592938 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889464168141 -0.000122995233 0.392418592938 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889464168141 -0.000122995233 0.392418592938 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.604061821386 -0.000170295557 -0.797848088574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.604061821386 -0.000170295557 -0.797848088574 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.395874866953 -0.000274190209 2.395970489712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.395874866953 -0.000274190209 2.395970489712 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1479006578 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586532 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31742 0.32867 0.37583 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48267 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74712 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81304 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97337 0.98561 1.01137 Alpha virt. eigenvalues -- 1.05343 1.07609 1.12046 1.12966 1.14033 Alpha virt. eigenvalues -- 1.14809 1.19962 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31435 1.32932 1.39993 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56382 1.58416 Alpha virt. eigenvalues -- 1.62901 1.64401 1.67989 1.73241 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79214 1.85800 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89865 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01314 2.01547 2.02325 2.05922 2.07782 Alpha virt. eigenvalues -- 2.09884 2.11357 2.18126 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26189 2.27818 2.27962 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41458 2.44859 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55043 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70150 2.75473 Alpha virt. eigenvalues -- 2.76763 2.80345 2.88866 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01192 4.12431 4.12774 Alpha virt. eigenvalues -- 4.22313 4.28835 4.36076 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23678 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00089 0.00038 0.00056 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0.00063 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76069 162 3PX 0.00000 0.23558 163 3PY 0.00000 0.00000 0.27449 164 3PZ 0.00000 0.00000 0.00000 0.33561 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00754 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03007 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02628 0.00031 -0.00040 174 2PY 0.00750 0.01885 0.01948 0.00197 -0.00013 175 2PZ 0.00095 0.00035 0.00331 -0.00370 0.00004 176 3S 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0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00023 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38994 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46071 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04063 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09174 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06352 0.00000 0.03564 187 2S -0.00075 0.01103 0.03864 0.00000 0.02489 188 23 H 1S -0.00195 0.03454 0.00449 0.00000 0.09812 189 2S -0.00120 0.01835 0.00136 0.00000 0.05860 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02776 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02815 0.00000 0.01371 0.00400 187 2S 0.02201 0.01759 0.00000 0.00988 0.00634 188 23 H 1S 0.03952 0.00463 0.00000 0.04427 -0.00138 189 2S 0.02208 0.00351 0.00000 0.03579 -0.00404 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12518 0.21154 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15550 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60694 4 2PY 0.74879 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40283 8 3PY 0.20001 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60224 19 2PY 0.72574 20 2PZ 0.69719 21 3S 0.58679 22 3PX 0.33975 23 3PY 0.24541 24 3PZ 0.24615 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60229 34 2PY 0.72573 35 2PZ 0.69715 36 3S 0.58679 37 3PX 0.33965 38 3PY 0.24544 39 3PZ 0.24621 40 4XX -0.01606 41 4YY 0.01165 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60698 49 2PY 0.74878 50 2PZ 0.72128 51 3S 0.49776 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01974 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60643 68 2PY 0.75458 69 2PZ 0.64390 70 3S 0.48906 71 3PX 0.27369 72 3PY 0.17607 73 3PZ 0.24782 74 4XX -0.00673 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31106 82 9 C 1S 1.99220 83 2S 0.70367 84 2PX 0.60644 85 2PY 0.75455 86 2PZ 0.64394 87 3S 0.48908 88 3PX 0.27372 89 3PY 0.17608 90 3PZ 0.24780 91 4XX -0.00674 92 4YY 0.00491 93 4ZZ -0.00146 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34212 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71025 108 3S 0.58576 109 3PX 0.31161 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33923 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70887 125 2PY 0.68425 126 2PZ 0.71023 127 3S 0.58576 128 3PX 0.31162 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00714 135 4XZ 0.00535 136 4YZ 0.00751 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32173 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90463 144 2PY 0.96623 145 2PZ 1.04403 146 3S 1.01130 147 3PX 0.48634 148 3PY 0.56108 149 3PZ 0.60067 150 4XX 0.00299 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90464 159 2PY 0.96624 160 2PZ 1.04401 161 3S 1.01130 162 3PX 0.48634 163 3PY 0.56110 164 3PZ 0.60064 165 4XX 0.00298 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67634 174 2PY 0.53363 175 2PZ 0.77480 176 3S 0.44897 177 3PX 0.18882 178 3PY 0.10121 179 3PZ 0.28842 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01632 185 4YZ 0.01271 186 22 H 1S 0.54065 187 2S 0.33332 188 23 H 1S 0.54104 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863715 0.567553 -0.040456 0.513854 0.366953 -0.050071 2 C 0.567553 4.996743 -0.023075 -0.040450 -0.049077 0.005862 3 C -0.040456 -0.023075 4.996766 0.567530 0.005863 -0.049076 4 C 0.513854 -0.040450 0.567530 4.863794 -0.050071 0.366956 5 H 0.366953 -0.049077 0.005863 -0.050071 0.612039 -0.007056 6 H -0.050071 0.005862 -0.049076 0.366956 -0.007056 0.612036 7 C -0.014270 0.108704 -0.005099 -0.027146 0.000047 0.000247 8 H -0.000242 -0.025392 0.001566 0.001156 -0.000105 0.000012 9 C -0.027134 -0.005101 0.108703 -0.014284 0.000247 0.000047 10 H 0.001155 0.001567 -0.025385 -0.000241 0.000012 -0.000105 11 H 0.007059 0.000197 0.361730 -0.038392 -0.000146 -0.007911 12 H -0.038390 0.361726 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030111 -0.035098 0.371231 -0.024797 -0.000116 0.005621 14 H 0.000898 0.001632 -0.037698 0.003491 0.000016 -0.000185 15 H 0.001830 0.002203 -0.034296 -0.005811 -0.000002 -0.000064 16 C -0.024796 0.371243 -0.035088 -0.030123 0.005622 -0.000116 17 H 0.003488 -0.037721 0.001626 0.000900 -0.000185 0.000016 18 H -0.005801 -0.034284 0.002208 0.001825 -0.000064 -0.000002 19 O 0.001624 -0.020439 -0.000064 0.002496 0.000454 -0.000013 20 O 0.002493 -0.000063 -0.020456 0.001626 -0.000013 0.000455 21 C 0.002092 0.001061 0.001063 0.002094 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014270 -0.000242 -0.027134 0.001155 0.007059 -0.038390 2 C 0.108704 -0.025392 -0.005101 0.001567 0.000197 0.361726 3 C -0.005099 0.001566 0.108703 -0.025385 0.361730 0.000197 4 C -0.027146 0.001156 -0.014284 -0.000241 -0.038392 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925777 0.363401 0.511369 -0.045550 0.000945 -0.008925 8 H 0.363401 0.566949 -0.045547 -0.000242 -0.000045 0.000008 9 C 0.511369 -0.045547 4.925839 0.363417 -0.008929 0.000944 10 H -0.045550 -0.000242 0.363417 0.566947 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008929 0.000006 0.610153 -0.000003 12 H -0.008925 0.000008 0.000944 -0.000045 -0.000003 0.610163 13 C -0.008679 0.000178 -0.016337 -0.002061 -0.053188 0.005215 14 H 0.000464 -0.000510 -0.005283 0.007905 -0.001215 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000540 -0.000109 16 C -0.016329 -0.002070 -0.008678 0.000177 0.005215 -0.053194 17 H -0.005296 0.007921 0.000464 -0.000511 -0.000165 -0.001208 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000545 19 O 0.232667 -0.034863 -0.040896 0.002095 -0.000014 0.000694 20 O -0.040892 0.002095 0.232646 -0.034864 0.000695 -0.000014 21 C -0.062511 0.005511 -0.062509 0.005511 -0.000074 -0.000074 22 H 0.005054 0.000720 0.005052 0.000721 0.000000 0.000000 23 H 0.005083 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030111 0.000898 0.001830 -0.024796 0.003488 -0.005801 2 C -0.035098 0.001632 0.002203 0.371243 -0.037721 -0.034284 3 C 0.371231 -0.037698 -0.034296 -0.035088 0.001626 0.002208 4 C -0.024797 0.003491 -0.005811 -0.030123 0.000900 0.001825 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008679 0.000464 0.000388 -0.016329 -0.005296 0.002107 8 H 0.000178 -0.000510 0.000014 -0.002070 0.007921 -0.000275 9 C -0.016337 -0.005283 0.002107 -0.008678 0.000464 0.000388 10 H -0.002061 0.007905 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053188 -0.001215 -0.000540 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053194 -0.001208 -0.000545 13 C 5.075072 0.356920 0.368642 0.329150 -0.028744 -0.035152 14 H 0.356920 0.625224 -0.043446 -0.028746 -0.011487 0.004709 15 H 0.368642 -0.043446 0.601478 -0.035159 0.004713 -0.010679 16 C 0.329150 -0.028746 -0.035159 5.075103 0.356903 0.368637 17 H -0.028744 -0.011487 0.004713 0.356903 0.625273 -0.043452 18 H -0.035152 0.004709 -0.010679 0.368637 -0.043452 0.601478 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000368 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001624 0.002493 0.002092 0.000173 -0.000027 2 C -0.020439 -0.000063 0.001061 -0.000104 0.000223 3 C -0.000064 -0.020456 0.001063 -0.000104 0.000223 4 C 0.002496 0.001626 0.002094 0.000173 -0.000027 5 H 0.000454 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000455 0.000109 0.000002 0.000088 7 C 0.232667 -0.040892 -0.062511 0.005054 0.005083 8 H -0.034863 0.002095 0.005511 0.000720 -0.000316 9 C -0.040896 0.232646 -0.062509 0.005052 0.005086 10 H 0.002095 -0.034864 0.005511 0.000721 -0.000316 11 H -0.000014 0.000695 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000368 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198849 -0.046009 0.265669 -0.050470 -0.034086 20 O -0.046009 8.198873 0.265664 -0.050460 -0.034089 21 C 0.265669 0.265664 4.653384 0.344931 0.370045 22 H -0.050470 -0.050460 0.344931 0.685934 -0.067655 23 H -0.034086 -0.034089 0.370045 -0.067655 0.603105 Mulliken charges: 1 1 C -0.101591 2 C -0.147910 3 C -0.147909 4 C -0.101610 5 H 0.123297 6 H 0.123295 7 C 0.078445 8 H 0.160075 9 C 0.078390 10 H 0.160070 11 H 0.124727 12 H 0.124718 13 C -0.278290 14 H 0.127349 15 H 0.149030 16 C -0.278292 17 H 0.127337 18 H 0.149020 19 O -0.478347 20 O -0.478339 21 C 0.207937 22 H 0.126025 23 H 0.152574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023192 3 C -0.023182 4 C 0.021685 7 C 0.238520 9 C 0.238460 13 C -0.001911 16 C -0.001935 19 O -0.478347 20 O -0.478339 21 C 0.486536 APT charges: 1 1 C -0.067980 2 C 0.096329 3 C 0.096419 4 C -0.068135 5 H 0.007986 6 H 0.007982 7 C 0.311660 8 H 0.010271 9 C 0.311496 10 H 0.010281 11 H -0.023344 12 H -0.023361 13 C 0.094287 14 H -0.045907 15 H -0.051929 16 C 0.094288 17 H -0.045922 18 H -0.051914 19 O -0.647206 20 O -0.647089 21 C 0.812939 22 H -0.128390 23 H -0.052763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059995 2 C 0.072968 3 C 0.073076 4 C -0.060153 7 C 0.321931 9 C 0.321777 13 C -0.003548 16 C -0.003547 19 O -0.647206 20 O -0.647089 21 C 0.631786 Electronic spatial extent (au): = 1485.1418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0001 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5584 YY= -66.3034 ZZ= -62.1437 XY= -0.0012 XZ= 2.8249 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4434 YY= -2.3016 ZZ= 1.8581 XY= -0.0012 XZ= 2.8249 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7678 YYY= 0.0020 ZZZ= -0.9055 XYY= -4.0794 XXY= -0.0013 XXZ= 0.4510 XZZ= 11.0206 YZZ= -0.0002 YYZ= -2.8060 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8660 YYYY= -453.5209 ZZZZ= -374.8279 XXXY= -0.0072 XXXZ= 18.8544 YYYX= -0.0046 YYYZ= 0.0011 ZZZX= 10.3949 ZZZY= 0.0077 XXYY= -281.2154 XXZZ= -255.2227 YYZZ= -134.5017 XXYZ= -0.0023 YYXZ= 1.1869 ZZXY= -0.0012 N-N= 6.491479006578D+02 E-N=-2.463403423333D+03 KE= 4.958692078560D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168155 29.026251 2 O -19.168146 29.026368 3 O -10.286023 15.888300 4 O -10.237384 15.880868 5 O -10.236776 15.892191 6 O -10.185783 15.881676 7 O -10.185613 15.887766 8 O -10.184999 15.890986 9 O -10.184982 15.885435 10 O -10.169178 15.876565 11 O -10.168688 15.886138 12 O -1.102111 2.290483 13 O -1.006409 2.783783 14 O -0.830584 1.393769 15 O -0.761102 1.732904 16 O -0.735993 1.473516 17 O -0.729958 1.511900 18 O -0.641461 1.871407 19 O -0.607856 1.697480 20 O -0.606734 1.504422 21 O -0.585295 1.405906 22 O -0.528810 1.344192 23 O -0.500666 1.235600 24 O -0.494693 0.988569 25 O -0.470845 1.372471 26 O -0.453099 1.129835 27 O -0.451445 1.557983 28 O -0.439879 1.455801 29 O -0.408473 1.373780 30 O -0.397516 1.222872 31 O -0.388485 1.335252 32 O -0.379533 1.737907 33 O -0.362678 1.576835 34 O -0.351208 2.031122 35 O -0.345830 1.372197 36 O -0.328515 2.080236 37 O -0.322522 1.474274 38 O -0.317248 1.376128 39 O -0.274651 1.485664 40 O -0.196483 1.364478 41 O -0.190508 1.731297 42 V -0.004617 1.485970 43 V 0.015431 1.609509 44 V 0.081000 0.915257 45 V 0.109309 1.687754 46 V 0.112676 1.183745 47 V 0.119645 0.934073 48 V 0.130578 1.027773 49 V 0.133836 1.168641 50 V 0.145655 1.769749 51 V 0.154508 1.476265 52 V 0.169647 1.340384 53 V 0.171655 1.165791 54 V 0.175191 1.480886 55 V 0.180018 1.674057 56 V 0.197237 1.279980 57 V 0.202997 1.210208 58 V 0.212500 2.247389 59 V 0.242896 1.377353 60 V 0.243187 1.426371 61 V 0.247895 1.298382 62 V 0.305771 1.659854 63 V 0.317424 1.461586 64 V 0.328669 1.784247 65 V 0.375835 2.420661 66 V 0.435523 1.974847 67 V 0.470783 1.836056 68 V 0.482673 1.849558 69 V 0.487316 1.723922 70 V 0.505733 1.943379 71 V 0.530408 2.089986 72 V 0.534089 2.107980 73 V 0.546817 2.682751 74 V 0.570175 2.010652 75 V 0.573650 2.105157 76 V 0.582502 1.893215 77 V 0.582918 2.332884 78 V 0.605968 2.037478 79 V 0.626441 1.941482 80 V 0.646684 2.544736 81 V 0.651718 2.585776 82 V 0.680282 2.396499 83 V 0.691783 2.207527 84 V 0.725478 2.419946 85 V 0.738149 2.502918 86 V 0.747124 2.102267 87 V 0.763063 2.595395 88 V 0.804857 2.689953 89 V 0.813039 2.493383 90 V 0.824729 2.636132 91 V 0.835678 2.550325 92 V 0.847809 2.543779 93 V 0.849114 2.717454 94 V 0.859102 2.467608 95 V 0.866603 2.758903 96 V 0.882288 2.477090 97 V 0.888053 2.763398 98 V 0.891082 2.716553 99 V 0.897245 2.421034 100 V 0.904016 2.640462 101 V 0.919503 2.645871 102 V 0.950544 2.581709 103 V 0.962277 2.723154 104 V 0.973366 2.502811 105 V 0.985613 2.701517 106 V 1.011373 2.627004 107 V 1.053427 2.444127 108 V 1.076090 2.863499 109 V 1.120459 2.670188 110 V 1.129660 2.448872 111 V 1.140327 2.491323 112 V 1.148093 2.912424 113 V 1.199618 2.731571 114 V 1.202991 2.410159 115 V 1.251521 2.443018 116 V 1.289960 2.613939 117 V 1.314352 3.088793 118 V 1.329320 2.513743 119 V 1.399935 2.550937 120 V 1.415047 2.593839 121 V 1.441411 2.613798 122 V 1.462987 2.614743 123 V 1.486732 2.665601 124 V 1.533142 2.751288 125 V 1.563820 2.815649 126 V 1.584157 2.784687 127 V 1.629014 2.826472 128 V 1.644007 2.794652 129 V 1.679894 2.875171 130 V 1.732409 2.883810 131 V 1.746871 2.873385 132 V 1.759812 3.108726 133 V 1.792143 3.008164 134 V 1.857998 3.081164 135 V 1.870908 3.167624 136 V 1.893790 3.375219 137 V 1.898646 3.266082 138 V 1.944180 3.272868 139 V 1.961288 3.454025 140 V 1.963128 3.439750 141 V 1.988870 3.731479 142 V 2.013138 3.677722 143 V 2.015466 3.676154 144 V 2.023245 3.500473 145 V 2.059219 3.569042 146 V 2.077817 3.498334 147 V 2.098840 3.469796 148 V 2.113572 3.535430 149 V 2.181260 3.674374 150 V 2.183757 3.631663 151 V 2.237830 3.551391 152 V 2.261891 3.625880 153 V 2.278182 3.580796 154 V 2.279619 3.533984 155 V 2.316274 3.724449 156 V 2.318609 3.591509 157 V 2.372390 3.754097 158 V 2.414584 3.847181 159 V 2.448594 3.809356 160 V 2.459887 3.794936 161 V 2.464068 3.874453 162 V 2.482327 3.840170 163 V 2.510897 4.035326 164 V 2.550429 3.953358 165 V 2.590776 4.382890 166 V 2.633653 4.414771 167 V 2.648737 4.252946 168 V 2.674129 4.230548 169 V 2.691906 4.389545 170 V 2.701499 4.314872 171 V 2.754733 4.306705 172 V 2.767632 4.287692 173 V 2.803451 4.638480 174 V 2.888656 4.501814 175 V 2.896722 4.660038 176 V 2.943390 4.756884 177 V 3.132744 4.935382 178 V 3.137578 4.878634 179 V 4.011916 10.923963 180 V 4.124305 10.773937 181 V 4.127735 10.127501 182 V 4.223135 10.317962 183 V 4.288346 10.231805 184 V 4.360760 10.435607 185 V 4.379917 10.329707 186 V 4.448629 10.394575 187 V 4.509014 10.502739 188 V 4.603267 10.567509 189 V 4.870968 11.529713 Total kinetic energy from orbitals= 4.958692078560D+02 Exact polarizability: 113.356 -0.002 96.187 -1.770 0.000 95.222 Approx polarizability: 162.480 -0.003 176.000 -16.894 -0.002 166.130 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 --- -521.0047 -6.2667 -4.5969 -4.4848 -0.0009 -0.0009 Low frequencies --- -0.0009 65.8964 111.0043 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1855325 6.7607148 5.4635204 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 -- -521.0047 65.8860 111.0036 Red. masses -- 7.0575 3.4204 2.2864 Frc consts -- 1.1287 0.0087 0.0166 IR Inten -- 0.5120 0.3407 1.2902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8317 162.6280 167.5751 Red. masses -- 4.4029 2.6028 4.6618 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0364 1.0807 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5762 264.5786 391.1468 Red. masses -- 4.1732 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.04 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5237 549.2937 582.5880 Red. masses -- 3.2833 5.4808 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0249 0.0082 1.1351 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.00 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 0.00 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3824 700.9997 744.6289 Red. masses -- 5.4918 1.1697 6.5808 Frc consts -- 1.1547 0.3386 2.1498 IR Inten -- 2.4051 19.8435 1.5304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.09 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.2105 817.5911 818.3755 Red. masses -- 1.1467 1.6036 1.5529 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4360 0.9237 26.6531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.04 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.6065 849.3917 866.8437 Red. masses -- 1.9909 1.6200 3.8474 Frc consts -- 0.8230 0.6886 1.7033 IR Inten -- 0.6363 1.7934 11.9646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8673 961.4554 961.7315 Red. masses -- 2.1421 1.2949 1.7613 Frc consts -- 1.0819 0.7052 0.9598 IR Inten -- 0.6558 0.1787 0.7962 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.53 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1141 1008.1407 1016.8765 Red. masses -- 3.5432 1.7773 5.8230 Frc consts -- 1.9728 1.0642 3.5476 IR Inten -- 62.0189 6.3577 2.3086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9511 1051.8603 1072.3318 Red. masses -- 2.8534 2.0157 1.8901 Frc consts -- 1.7661 1.3140 1.2805 IR Inten -- 4.6128 5.3951 82.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.2228 1111.3793 1163.9583 Red. masses -- 3.0196 1.7461 1.5057 Frc consts -- 2.0760 1.2707 1.2019 IR Inten -- 1.4131 4.7839 9.4361 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6568 1191.3195 1198.8573 Red. masses -- 1.1788 1.1627 1.9788 Frc consts -- 0.9797 0.9723 1.6757 IR Inten -- 65.2180 0.0072 235.8412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5550 1233.9316 1290.5977 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3202 4.8149 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.03 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.01 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0094 1324.0146 1370.2929 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9949 1.4645 IR Inten -- 0.5263 9.8667 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.01 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1396 1459.6529 1461.2160 Red. masses -- 1.5824 1.3464 2.8433 Frc consts -- 1.8408 1.6901 3.5769 IR Inten -- 2.7886 5.4401 58.7935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5636 1518.1611 1539.0033 Red. masses -- 1.8469 1.0984 1.2158 Frc consts -- 2.3950 1.4916 1.6967 IR Inten -- 9.6990 0.8048 9.8834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9604 1573.4778 1613.1247 Red. masses -- 2.7059 1.2318 3.8022 Frc consts -- 3.9245 1.7969 5.8294 IR Inten -- 18.5898 1.2392 1.7832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.67 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7776 3016.4943 3032.3208 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5610 5.6902 5.7453 IR Inten -- 203.7037 36.2179 76.4033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.40 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.50 0.17 -0.15 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.11 -0.16 0.44 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.48 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4139 3058.2792 3111.3947 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9806 6.0807 6.2501 IR Inten -- 3.8242 54.7745 40.9721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.21 0.55 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.34 -0.12 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.10 0.20 -0.52 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.38 -0.14 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3546 3163.3320 3182.8074 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0094 2.4063 29.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.09 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.09 0.63 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6403 3240.2336 3259.6135 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2861 0.3589 8.2294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 0.51 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.898651806.404721945.90432 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99908 0.92746 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.0 (Joules/Mol) 121.38743 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 159.71 189.68 233.99 241.10 (Kelvin) 334.62 380.67 562.77 758.99 790.31 838.21 859.50 1008.58 1071.35 1123.99 1176.33 1177.46 1205.13 1222.08 1247.19 1332.11 1383.32 1383.72 1398.65 1450.49 1463.06 1474.67 1513.39 1542.84 1554.20 1599.02 1674.67 1708.77 1714.04 1724.89 1744.59 1775.35 1856.88 1877.62 1904.96 1971.54 2021.68 2100.11 2102.36 2134.51 2184.29 2214.28 2257.38 2263.88 2320.92 4268.53 4340.06 4362.83 4364.40 4400.18 4476.60 4547.04 4551.32 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.104 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.251 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133247D-72 -72.875344 -167.801680 Total V=0 0.126520D+17 16.102158 37.076589 Vib (Bot) 0.280188D-86 -86.552550 -199.294611 Vib (Bot) 1 0.313199D+01 0.495821 1.141670 Vib (Bot) 2 0.184470D+01 0.265925 0.612314 Vib (Bot) 3 0.154569D+01 0.189123 0.435471 Vib (Bot) 4 0.124211D+01 0.094158 0.216808 Vib (Bot) 5 0.120355D+01 0.080463 0.185272 Vib (Bot) 6 0.845897D+00 -0.072683 -0.167358 Vib (Bot) 7 0.732452D+00 -0.135221 -0.311357 Vib (Bot) 8 0.458610D+00 -0.338557 -0.779556 Vib (Bot) 9 0.303868D+00 -0.517315 -1.191162 Vib (Bot) 10 0.285892D+00 -0.543797 -1.252140 Vib (Bot) 11 0.260882D+00 -0.583555 -1.343685 Vib (Bot) 12 0.250629D+00 -0.600968 -1.383780 Vib (V=0) 0.266043D+03 2.424952 5.583658 Vib (V=0) 1 0.367165D+01 0.564862 1.300642 Vib (V=0) 2 0.241126D+01 0.382243 0.880148 Vib (V=0) 3 0.212455D+01 0.327267 0.753560 Vib (V=0) 4 0.183896D+01 0.264573 0.609202 Vib (V=0) 5 0.180327D+01 0.256062 0.589604 Vib (V=0) 6 0.148262D+01 0.171030 0.393811 Vib (V=0) 7 0.138684D+01 0.142027 0.327028 Vib (V=0) 8 0.117847D+01 0.071319 0.164218 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107596D+01 0.031798 0.073217 Vib (V=0) 11 0.106397D+01 0.026928 0.062005 Vib (V=0) 12 0.105930D+01 0.025018 0.057607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645100D+06 5.809627 13.377160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000402 -0.000004017 -0.000004346 2 6 0.000001494 -0.000002242 -0.000004076 3 6 0.000007275 -0.000001081 -0.000004899 4 6 -0.000000476 0.000002882 0.000003987 5 1 -0.000000420 -0.000000395 0.000000522 6 1 -0.000001898 -0.000000398 0.000000491 7 6 0.000014896 -0.000011293 0.000001164 8 1 0.000008688 0.000000380 -0.000001048 9 6 -0.000020415 0.000017406 0.000013621 10 1 0.000000714 -0.000003567 0.000001575 11 1 -0.000002271 -0.000000726 0.000000324 12 1 0.000003728 -0.000000329 0.000000146 13 6 -0.000003692 0.000000419 -0.000000800 14 1 0.000002741 -0.000000187 -0.000000465 15 1 -0.000000064 -0.000000611 -0.000003307 16 6 -0.000001496 0.000001234 -0.000001403 17 1 -0.000000879 0.000000551 -0.000000152 18 1 0.000000641 0.000000378 -0.000001560 19 8 -0.000022626 0.000006687 0.000004395 20 8 0.000013511 0.000004194 -0.000001727 21 6 -0.000001157 -0.000009466 -0.000004257 22 1 0.000003747 -0.000000363 0.000002832 23 1 -0.000001641 0.000000544 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022626 RMS 0.000006010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012110 RMS 0.000002183 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 --- -0.02815 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17378 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28154 Eigenvalues --- 0.29530 0.29696 0.31247 0.32495 0.32657 Eigenvalues --- 0.32770 0.33123 0.34546 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42059 0.42955 0.43981 Eigenvectors required to have negative eigenvalues: R4 R8 D61 D63 D74 1 0.54418 0.54417 0.15997 -0.15997 0.14212 D66 D33 D3 D20 D46 1 -0.14210 0.12527 -0.12525 0.11899 -0.11897 Angle between quadratic step and forces= 79.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022271 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34834 -0.00001 0.00000 -0.00002 -0.00002 4.34832 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R8 4.34814 0.00000 0.00000 0.00018 0.00018 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61429 -0.00001 0.00000 -0.00004 -0.00004 2.61425 R14 2.63213 -0.00001 0.00000 -0.00001 -0.00001 2.63212 R15 4.42104 0.00000 0.00000 0.00095 0.00095 4.42199 R16 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R17 2.63210 0.00000 0.00000 0.00002 0.00002 2.63212 R18 4.42273 0.00000 0.00000 -0.00074 -0.00074 4.42199 R19 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R22 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R23 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R24 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R25 2.68442 -0.00001 0.00000 -0.00002 -0.00002 2.68440 R26 2.08724 0.00000 0.00000 0.00001 0.00001 2.08725 R27 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A4 1.69850 0.00000 0.00000 0.00000 0.00000 1.69849 A5 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A7 1.73637 0.00000 0.00000 -0.00011 -0.00011 1.73626 A8 1.64381 0.00000 0.00000 0.00012 0.00012 1.64394 A9 2.02363 0.00000 0.00000 0.00005 0.00005 2.02368 A10 1.69856 0.00000 0.00000 -0.00007 -0.00007 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A13 1.73617 0.00000 0.00000 0.00009 0.00009 1.73626 A14 1.64405 0.00000 0.00000 -0.00012 -0.00012 1.64394 A15 2.02371 0.00000 0.00000 -0.00003 -0.00003 2.02368 A16 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.54594 0.00000 0.00000 0.00011 0.00011 1.54605 A20 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.78504 0.00000 0.00000 -0.00020 -0.00020 1.78483 A22 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A25 1.81542 0.00000 0.00000 -0.00001 -0.00001 1.81541 A26 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A27 1.54618 0.00000 0.00000 -0.00013 -0.00013 1.54605 A28 1.78471 0.00000 0.00000 0.00012 0.00012 1.78483 A29 2.22083 0.00000 0.00000 0.00006 0.00005 2.22089 A30 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A31 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A32 1.81545 0.00000 0.00000 -0.00004 -0.00004 1.81541 A33 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A34 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A35 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A36 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83825 A37 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A38 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A39 1.77284 0.00000 0.00000 0.00028 0.00028 1.77312 A40 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A41 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A42 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A43 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A44 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A45 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A46 1.77339 0.00000 0.00000 -0.00027 -0.00027 1.77312 A47 1.84728 0.00000 0.00000 -0.00007 -0.00007 1.84721 A48 1.84725 0.00000 0.00000 -0.00004 -0.00004 1.84721 A49 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A50 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A51 1.91223 0.00000 0.00000 -0.00002 -0.00002 1.91220 A52 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A53 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A54 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15223 0.00000 0.00000 -0.00011 -0.00011 -1.15234 D2 -2.98727 0.00000 0.00000 0.00002 0.00002 -2.98724 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73982 0.00000 0.00000 -0.00012 -0.00012 1.73970 D5 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D6 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81018 D7 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D8 2.89286 0.00000 0.00000 0.00012 0.00012 2.89298 D9 -2.89312 0.00000 0.00000 0.00014 0.00014 -2.89298 D10 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D11 -3.03978 0.00000 0.00000 -0.00009 -0.00009 -3.03987 D12 0.99666 0.00000 0.00000 -0.00015 -0.00015 0.99651 D13 -1.00137 0.00000 0.00000 -0.00008 -0.00008 -1.00145 D14 -0.92560 0.00000 0.00000 -0.00012 -0.00012 -0.92572 D15 3.11085 0.00000 0.00000 -0.00019 -0.00019 3.11066 D16 1.11281 0.00000 0.00000 -0.00011 -0.00011 1.11270 D17 1.11981 0.00000 0.00000 -0.00006 -0.00006 1.11975 D18 -1.12693 0.00000 0.00000 -0.00013 -0.00013 -1.12706 D19 -3.12496 0.00000 0.00000 -0.00005 -0.00005 -3.12502 D20 -0.55007 0.00000 0.00000 -0.00041 -0.00041 -0.55048 D21 -2.72500 0.00000 0.00000 -0.00042 -0.00042 -2.72543 D22 1.55852 0.00000 0.00000 -0.00043 -0.00043 1.55809 D23 1.21377 0.00000 0.00000 -0.00035 -0.00035 1.21342 D24 -0.96117 0.00000 0.00000 -0.00036 -0.00036 -0.96153 D25 -2.96083 0.00000 0.00000 -0.00037 -0.00037 -2.96120 D26 3.00574 0.00000 0.00000 -0.00040 -0.00040 3.00534 D27 0.83081 0.00000 0.00000 -0.00042 -0.00042 0.83039 D28 -1.16886 0.00000 0.00000 -0.00042 -0.00042 -1.16928 D29 1.15242 0.00000 0.00000 -0.00008 -0.00008 1.15234 D30 -1.73964 0.00000 0.00000 -0.00006 -0.00006 -1.73970 D31 2.98726 0.00000 0.00000 -0.00001 -0.00001 2.98724 D32 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D33 -0.58105 0.00000 0.00000 0.00009 0.00009 -0.58096 D34 2.81008 0.00000 0.00000 0.00011 0.00011 2.81018 D35 -0.99634 0.00000 0.00000 -0.00017 -0.00017 -0.99651 D36 3.04005 0.00000 0.00000 -0.00018 -0.00018 3.03987 D37 1.00158 0.00000 0.00000 -0.00013 -0.00013 1.00145 D38 -3.11048 0.00000 0.00000 -0.00018 -0.00018 -3.11066 D39 0.92591 0.00000 0.00000 -0.00019 -0.00019 0.92572 D40 -1.11256 0.00000 0.00000 -0.00014 -0.00014 -1.11270 D41 1.12720 0.00000 0.00000 -0.00014 -0.00014 1.12706 D42 -1.11960 0.00000 0.00000 -0.00015 -0.00015 -1.11975 D43 3.12512 0.00000 0.00000 -0.00010 -0.00010 3.12502 D44 2.72593 0.00000 0.00000 -0.00050 -0.00050 2.72543 D45 -1.55756 0.00000 0.00000 -0.00053 -0.00053 -1.55809 D46 0.55096 0.00000 0.00000 -0.00048 -0.00048 0.55048 D47 0.96189 0.00000 0.00000 -0.00036 -0.00036 0.96153 D48 2.96158 0.00000 0.00000 -0.00038 -0.00038 2.96120 D49 -1.21308 0.00000 0.00000 -0.00034 -0.00034 -1.21342 D50 -0.83000 0.00000 0.00000 -0.00039 -0.00039 -0.83039 D51 1.16970 0.00000 0.00000 -0.00042 -0.00042 1.16928 D52 -3.00497 0.00000 0.00000 -0.00037 -0.00037 -3.00534 D53 -0.64781 0.00000 0.00000 0.00024 0.00024 -0.64757 D54 1.28007 0.00000 0.00000 0.00034 0.00034 1.28041 D55 -2.44574 0.00000 0.00000 0.00041 0.00041 -2.44533 D56 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D57 1.77280 0.00000 0.00000 0.00005 0.00005 1.77285 D58 -1.91800 0.00000 0.00000 0.00006 0.00006 -1.91794 D59 -1.77288 0.00000 0.00000 0.00003 0.00003 -1.77285 D60 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D61 2.59249 0.00000 0.00000 -0.00010 -0.00010 2.59239 D62 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 D63 -2.59222 0.00000 0.00000 -0.00018 -0.00018 -2.59240 D64 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D65 2.16040 0.00000 0.00000 0.00025 0.00025 2.16065 D66 -2.47202 0.00000 0.00000 0.00028 0.00028 -2.47174 D67 0.18683 0.00001 0.00000 0.00034 0.00034 0.18717 D68 0.34196 0.00000 0.00000 -0.00047 -0.00047 0.34149 D69 0.64730 0.00000 0.00000 0.00027 0.00027 0.64757 D70 -1.28076 0.00000 0.00000 0.00035 0.00035 -1.28041 D71 2.44500 0.00000 0.00000 0.00033 0.00033 2.44533 D72 -2.16051 0.00000 0.00000 -0.00014 -0.00014 -2.16065 D73 -0.18708 0.00000 0.00000 -0.00008 -0.00008 -0.18717 D74 2.47179 0.00000 0.00000 -0.00004 -0.00004 2.47174 D75 -0.34095 0.00000 0.00000 -0.00055 -0.00055 -0.34149 D76 -0.62010 0.00000 0.00000 0.00031 0.00031 -0.61980 D77 -2.64985 0.00000 0.00000 0.00029 0.00029 -2.64956 D78 1.57342 0.00000 0.00000 0.00029 0.00029 1.57371 D79 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D80 2.16669 0.00000 0.00000 0.00062 0.00062 2.16732 D81 -2.09795 0.00000 0.00000 0.00063 0.00063 -2.09732 D82 -2.16796 0.00000 0.00000 0.00064 0.00064 -2.16732 D83 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D84 2.01787 0.00000 0.00000 0.00068 0.00068 2.01855 D85 2.09667 0.00000 0.00000 0.00065 0.00065 2.09732 D86 -2.01923 0.00000 0.00000 0.00068 0.00068 -2.01855 D87 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D88 0.61950 0.00000 0.00000 0.00029 0.00029 0.61980 D89 -1.57399 0.00000 0.00000 0.00028 0.00028 -1.57371 D90 2.64929 0.00000 0.00000 0.00027 0.00027 2.64956 D91 -0.30105 0.00000 0.00000 -0.00039 -0.00039 -0.30144 D92 1.78363 0.00000 0.00000 -0.00038 -0.00038 1.78325 D93 -2.37566 0.00000 0.00000 -0.00038 -0.00038 -2.37604 D94 0.30114 0.00000 0.00000 0.00030 0.00030 0.30144 D95 -1.78352 0.00000 0.00000 0.00027 0.00027 -1.78325 D96 2.37578 0.00000 0.00000 0.00026 0.00026 2.37604 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-9.184988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(8,17) 2.3395 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R17 R(9,20) 1.3928 -DE/DX = 0.0 ! ! R18 R(10,14) 2.3404 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1302 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7631 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3166 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0008 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6717 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.487 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1835 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9457 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3204 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0004 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.665 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4754 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1973 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.95 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5407 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1317 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5757 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0504 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.275 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2463 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4617 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9504 -DE/DX = 0.0 ! ! A25 A(7,8,17) 104.0157 -DE/DX = 0.0 ! ! A26 A(3,9,7) 107.0501 -DE/DX = 0.0 ! ! A27 A(3,9,10) 88.5896 -DE/DX = 0.0 ! ! A28 A(3,9,20) 102.2566 -DE/DX = 0.0 ! ! A29 A(7,9,10) 127.2443 -DE/DX = 0.0 ! ! A30 A(7,9,20) 108.9519 -DE/DX = 0.0 ! ! A31 A(10,9,20) 116.4634 -DE/DX = 0.0 ! ! A32 A(9,10,14) 104.0175 -DE/DX = 0.0 ! ! A33 A(3,13,14) 110.1671 -DE/DX = 0.0 ! ! A34 A(3,13,15) 108.056 -DE/DX = 0.0 ! ! A35 A(3,13,16) 112.825 -DE/DX = 0.0 ! ! A36 A(14,13,15) 105.3248 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.9626 -DE/DX = 0.0 ! ! A38 A(15,13,16) 109.1834 -DE/DX = 0.0 ! ! A39 A(10,14,13) 101.5761 -DE/DX = 0.0 ! ! A40 A(2,16,13) 112.8255 -DE/DX = 0.0 ! ! A41 A(2,16,17) 110.1633 -DE/DX = 0.0 ! ! A42 A(2,16,18) 108.06 -DE/DX = 0.0 ! ! A43 A(13,16,17) 110.963 -DE/DX = 0.0 ! ! A44 A(13,16,18) 109.184 -DE/DX = 0.0 ! ! A45 A(17,16,18) 105.3233 -DE/DX = 0.0 ! ! A46 A(8,17,16) 101.6075 -DE/DX = 0.0 ! ! A47 A(7,19,21) 105.8413 -DE/DX = 0.0 ! ! A48 A(9,20,21) 105.8396 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2935 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.8887 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.5625 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.89 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.5607 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0179 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1577 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2855 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6841 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4557 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0125 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0079 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7489 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7637 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0069 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1663 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1047 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3742 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0327 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2383 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7595 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1606 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5683 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0472 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5165 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1311 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2965 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5439 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0707 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6431 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2163 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6017 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9707 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0288 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6738 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1572 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4545 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2919 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0055 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.086 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.182 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3863 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2174 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0506 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7451 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5837 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1484 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0559 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1842 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2418 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5675 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.1121 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6861 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5046 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5553 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0187 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.172 -DE/DX = 0.0 ! ! D53 D(2,7,8,17) -37.117 -DE/DX = 0.0 ! ! D54 D(9,7,8,17) 73.3426 -DE/DX = 0.0 ! ! D55 D(19,7,8,17) -140.1306 -DE/DX = 0.0 ! ! D56 D(2,7,9,3) -0.0112 -DE/DX = 0.0 ! ! D57 D(2,7,9,10) 101.5739 -DE/DX = 0.0 ! ! D58 D(2,7,9,20) -109.8935 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -101.5787 -DE/DX = 0.0 ! ! D60 D(8,7,9,10) 0.0064 -DE/DX = 0.0 ! ! D61 D(8,7,9,20) 148.539 -DE/DX = 0.0 ! ! D62 D(19,7,9,3) 109.8918 -DE/DX = 0.0 ! ! D63 D(19,7,9,10) -148.5232 -DE/DX = 0.0 ! ! D64 D(19,7,9,20) 0.0095 -DE/DX = 0.0 ! ! D65 D(2,7,19,21) 123.7819 -DE/DX = 0.0 ! ! D66 D(8,7,19,21) -141.6362 -DE/DX = 0.0 ! ! D67 D(9,7,19,21) 10.7044 -DE/DX = 0.0 ! ! D68 D(7,8,17,16) 19.5931 -DE/DX = 0.0 ! ! D69 D(3,9,10,14) 37.0878 -DE/DX = 0.0 ! ! D70 D(7,9,10,14) -73.3822 -DE/DX = 0.0 ! ! D71 D(20,9,10,14) 140.088 -DE/DX = 0.0 ! ! D72 D(3,9,20,21) -123.7883 -DE/DX = 0.0 ! ! D73 D(7,9,20,21) -10.7191 -DE/DX = 0.0 ! ! D74 D(10,9,20,21) 141.6229 -DE/DX = 0.0 ! ! D75 D(9,10,14,13) -19.5347 -DE/DX = 0.0 ! ! D76 D(3,13,14,10) -35.5294 -DE/DX = 0.0 ! ! D77 D(15,13,14,10) -151.8255 -DE/DX = 0.0 ! ! D78 D(16,13,14,10) 90.1504 -DE/DX = 0.0 ! ! D79 D(3,13,16,2) -0.0339 -DE/DX = 0.0 ! ! D80 D(3,13,16,17) 124.1425 -DE/DX = 0.0 ! ! D81 D(3,13,16,18) -120.2037 -DE/DX = 0.0 ! ! D82 D(14,13,16,2) -124.2147 -DE/DX = 0.0 ! ! D83 D(14,13,16,17) -0.0383 -DE/DX = 0.0 ! ! D84 D(14,13,16,18) 115.6155 -DE/DX = 0.0 ! ! D85 D(15,13,16,2) 120.1302 -DE/DX = 0.0 ! ! D86 D(15,13,16,17) -115.6934 -DE/DX = 0.0 ! ! D87 D(15,13,16,18) -0.0396 -DE/DX = 0.0 ! ! D88 D(2,16,17,8) 35.4949 -DE/DX = 0.0 ! ! D89 D(13,16,17,8) -90.183 -DE/DX = 0.0 ! ! D90 D(18,16,17,8) 151.793 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) -17.2487 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) 102.1943 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) -136.1153 -DE/DX = 0.0 ! ! D94 D(9,20,21,19) 17.2542 -DE/DX = 0.0 ! ! D95 D(9,20,21,22) -102.188 -DE/DX = 0.0 ! ! 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IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 53 minutes 19.6 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 26 17:04:59 2018.