Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\ExoafterfreezeoptimisationTSB3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.02318 0.70392 -0.70215 C 1.09349 1.35477 0.10162 C 1.09463 -1.35482 0.10034 C 2.02372 -0.70241 -0.7028 H 2.6176 1.24961 -1.428 H 2.61863 -1.24693 -1.42914 C -0.62822 0.70091 -0.99587 H -0.36848 1.41729 -1.7519 C -0.62821 -0.69994 -0.99669 H -0.36775 -1.41573 -1.753 H 0.93554 -2.42865 0.00682 H 0.93345 2.42854 0.00917 C 0.70312 -0.77133 1.43397 H -0.28842 -1.16137 1.74012 H 1.42145 -1.14358 2.19411 C 0.70314 0.76964 1.43488 H -0.28806 1.15933 1.74248 H 1.42229 1.14095 2.19472 O -1.69736 1.165 -0.1981 O -1.69719 -1.16505 -0.19936 C -2.36125 -0.00036 0.35915 H -3.40321 -0.00026 0.01225 H -2.21826 -0.00095 1.44736 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1439 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1449 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.2708 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9393 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1548 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.15 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6392 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6895 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1747 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.9997 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2632 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8061 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.625 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6864 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1907 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0321 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2212 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8031 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9444 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1468 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1539 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8613 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7748 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.6231 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8334 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.2043 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2033 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.76 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.815 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.6302 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8555 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2065 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.2119 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9026 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.935 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.805 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7637 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5904 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5669 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.0047 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.808 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9071 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9263 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5895 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5655 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.767 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 122.9702 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 107.4024 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 107.4018 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2063 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7411 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2049 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.74 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8994 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 61.4509 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 103.8166 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.843 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4724 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2534 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.32 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.5809 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7999 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6267 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0024 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1612 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1596 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.272 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2725 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.4712 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8541 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6014 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.4027 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2781 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1775 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 52.0212 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6736 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5934 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5158 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2027 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.7172 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.608 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5279 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6081 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2827 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4458 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.6138 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2554 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8041 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.292 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6485 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2521 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2936 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.4519 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6216 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8326 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.4219 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.2031 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2511 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.9966 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5079 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.6028 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.5924 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6705 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5598 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.245 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6695 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2199 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.585 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0095 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.4942 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 110.7664 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.545 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0603 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -145.6791 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -110.7829 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 145.7325 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.007 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -112.0811 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 155.2901 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 2.078 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 112.0803 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -2.0669 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -155.3373 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -98.6824 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 145.0541 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 26.5127 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0504 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5932 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2028 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.4851 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0577 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2617 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.3135 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.1436 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0604 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -29.1127 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 69.3228 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 98.6121 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -26.5894 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -145.1307 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 29.1446 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -69.2469 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -3.2808 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) -119.5008 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) 113.8334 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 3.2766 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 119.4976 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -113.8383 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) -89.6447 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) -26.1495 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) 26.1428 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) 89.638 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.2477 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023182 0.703915 -0.702148 2 6 0 1.093490 1.354767 0.101617 3 6 0 1.094627 -1.354817 0.100343 4 6 0 2.023721 -0.702414 -0.702800 5 1 0 2.617601 1.249611 -1.427996 6 1 0 2.618633 -1.246933 -1.429141 7 6 0 -0.628224 0.700906 -0.995874 8 1 0 -0.368484 1.417288 -1.751899 9 6 0 -0.628209 -0.699942 -0.996690 10 1 0 -0.367753 -1.415731 -1.752998 11 1 0 0.935538 -2.428646 0.006821 12 1 0 0.933446 2.428544 0.009167 13 6 0 0.703118 -0.771329 1.433974 14 1 0 -0.288416 -1.161374 1.740117 15 1 0 1.421445 -1.143578 2.194113 16 6 0 0.703141 0.769637 1.434884 17 1 0 -0.288062 1.159327 1.742483 18 1 0 1.422294 1.140945 2.194719 19 8 0 -1.697360 1.164998 -0.198098 20 8 0 -1.697185 -1.165048 -0.199364 21 6 0 -2.361248 -0.000362 0.359145 22 1 0 -3.403211 -0.000264 0.012251 23 1 0 -2.218261 -0.000951 1.447356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390674 0.000000 3 C 2.396786 2.709585 0.000000 4 C 1.406329 2.396750 1.390642 0.000000 5 H 1.085345 2.161871 3.382058 2.165411 0.000000 6 H 2.165384 3.382030 2.161841 1.085354 2.496544 7 C 2.667628 2.143903 2.897569 3.014633 3.320118 8 H 2.707572 2.361525 3.640887 3.363984 3.008277 9 C 3.014539 2.896956 2.144879 2.668166 3.810783 10 H 3.363593 3.640122 2.361597 2.707561 4.015223 11 H 3.390950 3.787895 1.089571 2.160459 4.291574 12 H 2.160518 1.089568 3.787890 3.390943 2.508326 13 C 2.912375 2.539262 1.507418 2.512876 3.992533 14 H 3.845445 3.305346 2.153854 3.394770 4.928968 15 H 3.487642 3.275335 2.129625 2.991566 4.503090 16 C 2.512714 1.507432 2.539206 2.912140 3.477300 17 H 3.394918 2.153909 3.305960 3.845755 4.301507 18 H 2.990635 2.129532 3.274539 3.486446 3.816364 19 O 3.782737 2.813305 3.772761 4.193852 4.487616 20 O 4.193679 3.771992 2.814258 3.783202 5.094850 21 C 4.565695 3.719934 3.720833 4.566022 5.435554 22 H 5.518331 4.697277 4.698204 5.518687 6.315590 23 H 4.806978 3.823177 3.823954 4.807248 5.763429 6 7 8 9 10 6 H 0.000000 7 C 3.811021 0.000000 8 H 4.015609 1.073425 0.000000 9 C 3.320873 1.400848 2.262843 0.000000 10 H 3.008634 2.263014 2.833019 1.073403 0.000000 11 H 2.508235 3.639347 4.425469 2.537865 2.412784 12 H 4.291587 2.536465 2.412263 3.638398 4.424567 13 C 3.477474 3.137532 4.011005 2.772301 3.423275 14 H 4.301447 3.327041 4.341668 2.796157 3.503262 15 H 3.817317 4.216549 5.033179 3.818261 4.342232 16 C 3.992280 2.772335 3.423948 3.137628 4.010641 17 H 4.929317 2.797223 3.504813 3.328010 4.342311 18 H 4.501727 3.818133 4.342700 4.216458 5.032428 19 O 5.095162 1.412402 2.060063 2.293215 3.293286 20 O 4.488356 2.293227 3.293064 1.412360 2.060100 21 C 5.436094 2.308945 3.230688 2.308923 3.230857 22 H 6.316201 3.034552 3.785663 3.034493 3.785982 23 H 5.763875 2.998365 3.958322 2.998369 3.958314 11 12 13 14 15 11 H 0.000000 12 H 4.857191 0.000000 13 C 2.199428 3.510315 0.000000 14 H 2.471509 4.168530 1.108602 0.000000 15 H 2.582973 4.215707 1.110124 1.769196 0.000000 16 C 3.510326 2.199473 1.540966 2.192067 2.180087 17 H 4.169325 2.471311 2.192042 2.320702 2.903404 18 H 4.214951 2.583316 2.180078 2.904112 2.284523 19 O 4.459644 2.925858 3.489315 3.339732 4.558414 20 O 2.927528 4.458431 2.929891 2.397130 3.931291 21 C 4.109683 4.108172 3.337662 2.748029 4.356927 22 H 4.972103 4.970484 4.413363 3.746418 5.417102 23 H 4.232646 4.231323 3.021277 2.270813 3.887249 16 17 18 19 20 16 C 0.000000 17 H 1.108584 0.000000 18 H 1.110135 1.769229 0.000000 19 O 2.930076 2.398334 3.931716 0.000000 20 O 3.489318 3.340526 4.558551 2.330046 0.000000 21 C 3.337753 2.748928 4.357419 1.452354 1.452379 22 H 4.413475 3.747333 5.417658 2.076538 2.076542 23 H 3.021349 2.271346 3.887945 2.082857 2.082866 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097565 1.861084 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023182 0.703915 -0.702148 2 6 0 1.093490 1.354767 0.101617 3 6 0 1.094627 -1.354817 0.100343 4 6 0 2.023721 -0.702414 -0.702800 5 1 0 2.617601 1.249611 -1.427996 6 1 0 2.618633 -1.246933 -1.429141 7 6 0 -0.628224 0.700906 -0.995874 8 1 0 -0.368484 1.417288 -1.751899 9 6 0 -0.628209 -0.699942 -0.996690 10 1 0 -0.367753 -1.415731 -1.752998 11 1 0 0.935538 -2.428646 0.006821 12 1 0 0.933446 2.428544 0.009167 13 6 0 0.703118 -0.771329 1.433974 14 1 0 -0.288416 -1.161374 1.740117 15 1 0 1.421445 -1.143578 2.194113 16 6 0 0.703141 0.769637 1.434884 17 1 0 -0.288062 1.159327 1.742483 18 1 0 1.422294 1.140945 2.194719 19 8 0 -1.697360 1.164998 -0.198098 20 8 0 -1.697185 -1.165048 -0.199364 21 6 0 -2.361248 -0.000362 0.359145 22 1 0 -3.403211 -0.000264 0.012251 23 1 0 -2.218261 -0.000951 1.447356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000555 1.0978540 1.0232327 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823259941996 1.330206481750 -1.326867493890 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.823259941996 1.330206481750 -1.326867493890 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.823259941996 1.330206481750 -1.326867493890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823259941996 1.330206481750 -1.326867493890 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.066396673063 2.560138513365 0.192028231309 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 2.066396673063 2.560138513365 0.192028231309 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 2.066396673063 2.560138513365 0.192028231309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.066396673063 2.560138513365 0.192028231309 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.068545295830 -2.560233180682 0.189620720216 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 2.068545295830 -2.560233180682 0.189620720216 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 2.068545295830 -2.560233180682 0.189620720216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.068545295830 -2.560233180682 0.189620720216 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.824278506537 -1.327370180984 -1.328099595328 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.824278506537 -1.327370180984 -1.328099595328 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.824278506537 -1.327370180984 -1.328099595328 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.824278506537 -1.327370180984 -1.328099595328 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.946549059343 2.361422474472 -2.698521427992 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 4.946549059343 2.361422474472 -2.698521427992 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.948499260539 -2.356361964225 -2.700685164415 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 4.948499260539 -2.356361964225 -2.700685164415 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187171265089 1.324520291752 -1.881929191998 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 -1.187171265089 1.324520291752 -1.881929191998 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 -1.187171265089 1.324520291752 -1.881929191998 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187171265089 1.324520291752 -1.881929191998 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.696333800432 2.678286078679 -3.310609391613 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 -0.696333800432 2.678286078679 -3.310609391613 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.187142917050 -1.322698782049 -1.883471208522 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 -1.187142917050 -1.322698782049 -1.883471208522 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 -1.187142917050 -1.322698782049 -1.883471208522 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.187142917050 -1.322698782049 -1.883471208522 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.694952406286 -2.675343960582 -3.312686200633 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 -0.694952406286 -2.675343960582 -3.312686200633 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.767910656721 -4.589475904476 0.012889752816 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 1.767910656721 -4.589475904476 0.012889752816 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.763957342206 4.589282970912 0.017323050324 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 1.763957342206 4.589282970912 0.017323050324 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.328700506375 -1.457600659457 2.709818072542 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 1.328700506375 -1.457600659457 2.709818072542 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 1.328700506375 -1.457600659457 2.709818072542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.328700506375 -1.457600659457 2.709818072542 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.545027204471 -2.194678890478 3.288344500042 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 -0.545027204471 -2.194678890478 3.288344500042 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.686141810803 -2.161049321596 4.146272605468 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 2.686141810803 -2.161049321596 4.146272605468 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.328743967715 1.454403060632 2.711537723323 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.328743967715 1.454403060632 2.711537723323 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.328743967715 1.454403060632 2.711537723323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.328743967715 1.454403060632 2.711537723323 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.544358244977 2.190810435837 3.292815592073 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 -0.544358244977 2.190810435837 3.292815592073 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.687746184788 2.156073492684 4.147417779504 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 2.687746184788 2.156073492684 4.147417779504 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207545504610 2.201527070576 -0.374351036609 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 -3.207545504610 2.201527070576 -0.374351036609 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 -3.207545504610 2.201527070576 -0.374351036609 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207545504610 2.201527070576 -0.374351036609 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207214798965 -2.201621746449 -0.376743429893 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 -3.207214798965 -2.201621746449 -0.376743429893 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 -3.207214798965 -2.201621746449 -0.376743429893 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207214798965 -2.201621746449 -0.376743429893 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462112005733 -0.000684176661 0.678685622859 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 -4.462112005733 -0.000684176661 0.678685622859 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 -4.462112005733 -0.000684176661 0.678685622859 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462112005733 -0.000684176661 0.678685622859 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.431136716333 -0.000498985097 0.023150965718 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 -6.431136716333 -0.000498985097 0.023150965718 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.191905735169 -0.001797225134 2.735106387653 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 -4.191905735169 -0.001797225134 2.735106387653 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 660.4994946845 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481864961 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to 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= 1.57D+02 7.88D+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= 2.68D+01 9.32D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-01 8.28D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.31D-04 4.13D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.03D-07 1.29D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.25D-10 2.95D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-13 9.86D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.08D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 99.07 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 -- -19.17044 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13279 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23537 0.24294 0.25298 Alpha virt. eigenvalues -- 0.30960 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60551 0.61900 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88866 0.89391 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09772 1.09869 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18869 1.22331 1.23677 1.28180 1.29238 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42826 1.44453 1.45103 Alpha virt. eigenvalues -- 1.48255 1.50282 1.51877 1.53107 1.62213 Alpha virt. eigenvalues -- 1.64718 1.66554 1.71389 1.73666 1.77196 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85593 1.86276 1.89939 Alpha virt. eigenvalues -- 1.91564 1.93144 1.96924 1.98784 1.99398 Alpha virt. eigenvalues -- 2.00538 2.02755 2.03242 2.05747 2.10418 Alpha virt. eigenvalues -- 2.12865 2.15879 2.16382 2.21806 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30437 2.31430 2.32077 Alpha virt. eigenvalues -- 2.38543 2.40981 2.41151 2.44513 2.45772 Alpha virt. eigenvalues -- 2.48412 2.52545 2.54766 2.59563 2.62919 Alpha virt. eigenvalues -- 2.67330 2.69130 2.69858 2.70417 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84920 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14236 4.01456 4.14538 4.14963 Alpha virt. eigenvalues -- 4.25174 4.27633 4.37386 4.41239 4.46802 Alpha virt. eigenvalues -- 4.51210 4.67791 4.94105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17041 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00053 -0.00133 0.00029 0.00045 0.00134 7 3PX -0.00027 0.00053 -0.00030 -0.00003 -0.00070 8 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 9 3PZ 0.00021 -0.00032 0.00022 -0.00008 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 18 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 20 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 21 3S -0.00058 0.00128 -0.00118 0.00194 -0.00512 22 3PX 0.00008 0.00025 0.00025 -0.00104 0.00109 23 3PY 0.00028 -0.00058 0.00082 -0.00047 0.00183 24 3PZ -0.00015 -0.00032 -0.00040 -0.00009 0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00001 -0.00001 0.00004 0.00010 -0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00134 -0.00043 -0.00117 0.00181 0.00517 37 3PX 0.00023 0.00011 0.00025 -0.00101 -0.00112 38 3PY 0.00061 -0.00021 -0.00082 0.00042 0.00184 39 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 47 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 48 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 49 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 50 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 51 3S -0.00138 0.00037 0.00029 0.00048 -0.00133 52 3PX 0.00056 -0.00020 -0.00030 -0.00005 0.00070 53 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00045 54 3PZ -0.00034 0.00017 0.00022 -0.00006 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 58 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 59 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 65 7 C 1S 0.00000 0.00001 -0.00014 0.71076 -0.69368 66 2S 0.00006 0.00026 -0.00042 0.03515 -0.03549 67 2PX 0.00006 -0.00025 -0.00001 -0.00033 0.00027 68 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 69 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 70 3S 0.00028 -0.00214 0.00097 -0.00823 0.02192 71 3PX -0.00043 0.00096 -0.00065 -0.00010 -0.00052 72 3PY 0.00003 -0.00071 -0.00051 -0.00059 -0.00573 73 3PZ 0.00041 -0.00081 0.00075 -0.00118 0.00432 74 4XX -0.00004 0.00014 0.00006 -0.00643 0.00599 75 4YY -0.00010 0.00009 -0.00004 -0.00645 0.00564 76 4ZZ -0.00003 0.00006 -0.00005 -0.00638 0.00588 77 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 78 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 79 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 80 8 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 81 2S 0.00009 0.00008 0.00033 0.00146 -0.00016 82 9 C 1S 0.00001 0.00000 -0.00014 0.69329 0.71113 83 2S 0.00025 0.00009 -0.00042 0.03425 0.03635 84 2PX -0.00025 0.00003 -0.00001 -0.00033 -0.00027 85 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 86 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 87 3S -0.00216 0.00003 0.00097 -0.00767 -0.02211 88 3PX 0.00100 -0.00032 -0.00065 -0.00012 0.00052 89 3PY 0.00071 0.00005 0.00051 0.00073 -0.00571 90 3PZ -0.00085 0.00031 0.00076 -0.00107 -0.00436 91 4XX 0.00014 -0.00002 0.00006 -0.00628 -0.00614 92 4YY 0.00010 -0.00009 -0.00004 -0.00631 -0.00579 93 4ZZ 0.00007 -0.00002 -0.00005 -0.00624 -0.00604 94 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 95 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 96 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 97 10 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 98 2S 0.00007 0.00009 0.00033 0.00145 0.00019 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 100 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 103 13 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 104 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 105 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 106 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 107 2PZ -0.00006 0.00000 0.00002 0.00020 0.00029 108 3S -0.00026 0.00070 0.00077 -0.00016 0.00023 109 3PX -0.00003 -0.00012 -0.00010 -0.00060 -0.00160 110 3PY -0.00036 0.00015 0.00001 0.00019 0.00098 111 3PZ 0.00052 -0.00030 -0.00057 -0.00026 -0.00039 112 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 113 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 115 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 116 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 117 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 118 14 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 119 2S -0.00047 -0.00004 0.00006 -0.00039 -0.00043 120 15 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 121 2S -0.00017 0.00009 0.00017 0.00051 0.00088 122 16 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 123 2S -0.00009 0.00002 -0.00010 -0.00016 0.00035 124 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00001 -0.00006 0.00002 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-0.00094 0.01303 0.00167 0.00076 -0.00465 147 3PX -0.00012 0.00039 -0.00058 0.00051 -0.00092 148 3PY -0.00006 -0.00037 0.00011 0.00052 0.00057 149 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 150 4XX 0.00051 -0.00820 -0.00017 -0.00020 0.00037 151 4YY 0.00046 -0.00828 -0.00050 -0.00007 0.00044 152 4ZZ 0.00051 -0.00820 -0.00007 -0.00015 0.00042 153 4XY 0.00001 -0.00001 -0.00018 0.00007 -0.00013 154 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.99102 0.05800 -0.00008 -0.00005 -0.00016 157 2S 0.02566 0.00157 -0.00007 -0.00002 -0.00050 158 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 159 2PY 0.00086 0.00004 0.00000 0.00003 -0.00003 160 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 161 3S 0.01305 0.00059 0.00167 0.00064 0.00467 162 3PX 0.00040 -0.00008 -0.00058 0.00049 0.00093 163 3PY 0.00036 0.00011 -0.00011 -0.00053 0.00056 164 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00018 165 4XX -0.00820 -0.00045 -0.00017 -0.00019 -0.00038 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2PZ 0.73270 176 3S 0.47411 177 3PX 0.23615 178 3PY 0.10667 179 3PZ 0.25030 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926915 0.511263 -0.044506 0.551181 0.368707 -0.050679 2 C 0.511263 5.029750 -0.023853 -0.044492 -0.053716 0.006255 3 C -0.044506 -0.023853 5.029696 0.511425 0.006254 -0.053712 4 C 0.551181 -0.044492 0.511425 4.926535 -0.050667 0.368702 5 H 0.368707 -0.053716 0.006254 -0.050667 0.622235 -0.007451 6 H -0.050679 0.006255 -0.053712 0.368702 -0.007451 0.622242 7 C -0.034519 0.159254 -0.011948 -0.032983 0.001184 -0.000001 8 H -0.006346 -0.031357 0.001797 0.002517 0.000554 0.000003 9 C -0.033025 -0.011955 0.159106 -0.034389 -0.000002 0.001183 10 H 0.002524 0.001796 -0.031307 -0.006339 0.000003 0.000552 11 H 0.007152 0.000206 0.363142 -0.041431 -0.000136 -0.007466 12 H -0.041426 0.363141 0.000207 0.007153 -0.007465 -0.000136 13 C -0.030727 -0.035360 0.375313 -0.021565 -0.000187 0.005456 14 H 0.000944 0.001749 -0.034015 0.003917 0.000016 -0.000192 15 H 0.002110 0.002052 -0.038342 -0.006107 0.000006 -0.000043 16 C -0.021554 0.375285 -0.035386 -0.030720 0.005456 -0.000188 17 H 0.003922 -0.033996 0.001757 0.000942 -0.000192 0.000016 18 H -0.006124 -0.038349 0.002044 0.002118 -0.000043 0.000006 19 O 0.001075 -0.021106 -0.000630 0.000992 -0.000032 0.000002 20 O 0.000994 -0.000632 -0.021066 0.001070 0.000002 -0.000032 21 C -0.000148 0.000315 0.000315 -0.000148 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000070 0.000909 0.000908 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034519 -0.006346 -0.033025 0.002524 0.007152 -0.041426 2 C 0.159254 -0.031357 -0.011955 0.001796 0.000206 0.363141 3 C -0.011948 0.001797 0.159106 -0.031307 0.363142 0.000207 4 C -0.032983 0.002517 -0.034389 -0.006339 -0.041431 0.007153 5 H 0.001184 0.000554 -0.000002 0.000003 -0.000136 -0.007465 6 H -0.000001 0.000003 0.001183 0.000552 -0.007466 -0.000136 7 C 4.956535 0.382444 0.452947 -0.039914 0.001867 -0.014312 8 H 0.382444 0.551330 -0.039915 -0.001044 -0.000049 -0.001377 9 C 0.452947 -0.039915 4.956442 0.382441 -0.014270 0.001874 10 H -0.039914 -0.001044 0.382441 0.551228 -0.001366 -0.000049 11 H 0.001867 -0.000049 -0.014270 -0.001366 0.610290 -0.000004 12 H -0.014312 -0.001377 0.001874 -0.000049 -0.000004 0.610273 13 C -0.018626 0.000291 -0.009632 0.001364 -0.050003 0.005445 14 H 0.001401 -0.000069 -0.012476 0.000688 -0.000699 -0.000175 15 H 0.000377 0.000006 0.002674 -0.000098 -0.000813 -0.000125 16 C -0.009676 0.001373 -0.018651 0.000293 0.005445 -0.049993 17 H -0.012425 0.000685 0.001400 -0.000069 -0.000175 -0.000707 18 H 0.002675 -0.000098 0.000377 0.000006 -0.000125 -0.000808 19 O 0.209136 -0.037960 -0.032240 0.002415 -0.000023 0.001405 20 O -0.032251 0.002415 0.209199 -0.037951 0.001399 -0.000023 21 C -0.052134 0.005571 -0.052120 0.005573 -0.000093 -0.000094 22 H 0.003054 0.000111 0.003053 0.000111 0.000001 0.000001 23 H 0.005196 -0.000368 0.005198 -0.000368 0.000011 0.000011 13 14 15 16 17 18 1 C -0.030727 0.000944 0.002110 -0.021554 0.003922 -0.006124 2 C -0.035360 0.001749 0.002052 0.375285 -0.033996 -0.038349 3 C 0.375313 -0.034015 -0.038342 -0.035386 0.001757 0.002044 4 C -0.021565 0.003917 -0.006107 -0.030720 0.000942 0.002118 5 H -0.000187 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018626 0.001401 0.000377 -0.009676 -0.012425 0.002675 8 H 0.000291 -0.000069 0.000006 0.001373 0.000685 -0.000098 9 C -0.009632 -0.012476 0.002674 -0.018651 0.001400 0.000377 10 H 0.001364 0.000688 -0.000098 0.000293 -0.000069 0.000006 11 H -0.050003 -0.000699 -0.000813 0.005445 -0.000175 -0.000125 12 H 0.005445 -0.000175 -0.000125 -0.049993 -0.000707 -0.000808 13 C 5.061544 0.352003 0.372527 0.339166 -0.030481 -0.032919 14 H 0.352003 0.608725 -0.040781 -0.030477 -0.014025 0.004665 15 H 0.372527 -0.040781 0.604332 -0.032925 0.004660 -0.013179 16 C 0.339166 -0.030477 -0.032925 5.061498 0.352035 0.372523 17 H -0.030481 -0.014025 0.004660 0.352035 0.608689 -0.040763 18 H -0.032919 0.004665 -0.013179 0.372523 -0.040763 0.604305 19 O 0.001086 -0.000047 -0.000035 -0.007152 0.016331 0.000097 20 O -0.007188 0.016379 0.000097 0.001091 -0.000047 -0.000035 21 C -0.000423 -0.000782 -0.000022 -0.000417 -0.000778 -0.000022 22 H 0.000098 0.000317 -0.000002 0.000098 0.000315 -0.000002 23 H 0.000558 -0.001636 0.000046 0.000551 -0.001627 0.000046 19 20 21 22 23 1 C 0.001075 0.000994 -0.000148 0.000013 -0.000070 2 C -0.021106 -0.000632 0.000315 -0.000132 0.000909 3 C -0.000630 -0.021066 0.000315 -0.000132 0.000908 4 C 0.000992 0.001070 -0.000148 0.000013 -0.000070 5 H -0.000032 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C 0.209136 -0.032251 -0.052134 0.003054 0.005196 8 H -0.037960 0.002415 0.005571 0.000111 -0.000368 9 C -0.032240 0.209199 -0.052120 0.003053 0.005198 10 H 0.002415 -0.037951 0.005573 0.000111 -0.000368 11 H -0.000023 0.001399 -0.000093 0.000001 0.000011 12 H 0.001405 -0.000023 -0.000094 0.000001 0.000011 13 C 0.001086 -0.007188 -0.000423 0.000098 0.000558 14 H -0.000047 0.016379 -0.000782 0.000317 -0.001636 15 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 16 C -0.007152 0.001091 -0.000417 0.000098 0.000551 17 H 0.016331 -0.000047 -0.000778 0.000315 -0.001627 18 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 19 O 8.238571 -0.040236 0.246452 -0.037525 -0.047740 20 O -0.040236 8.238431 0.246426 -0.037522 -0.047735 21 C 0.246452 0.246426 4.680546 0.364831 0.357225 22 H -0.037525 -0.037522 0.364831 0.610369 -0.062047 23 H -0.047740 -0.047735 0.357225 -0.062047 0.641508 Mulliken charges: 1 1 C -0.107677 2 C -0.157028 3 C -0.157066 4 C -0.107655 5 H 0.115475 6 H 0.115482 7 C 0.082718 8 H 0.169485 9 C 0.082782 10 H 0.169511 11 H 0.127140 12 H 0.127183 13 C -0.277740 14 H 0.144572 15 H 0.143582 16 C -0.277674 17 H 0.144533 18 H 0.143603 19 O -0.492837 20 O -0.492785 21 C 0.199927 22 H 0.154979 23 H 0.149491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007798 2 C -0.029844 3 C -0.029926 4 C 0.007827 7 C 0.252203 9 C 0.252293 13 C 0.010413 16 C 0.010461 19 O -0.492837 20 O -0.492785 21 C 0.504397 APT charges: 1 1 C -0.089677 2 C 0.126493 3 C 0.126185 4 C -0.089240 5 H 0.000873 6 H 0.000871 7 C 0.317785 8 H 0.002077 9 C 0.317836 10 H 0.002206 11 H -0.026378 12 H -0.026329 13 C 0.070149 14 H -0.020176 15 H -0.043254 16 C 0.070155 17 H -0.020218 18 H -0.043236 19 O -0.656117 20 O -0.656425 21 C 0.763157 22 H -0.071607 23 H -0.055132 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.088803 2 C 0.100164 3 C 0.099808 4 C -0.088369 7 C 0.319862 9 C 0.320042 13 C 0.006720 16 C 0.006700 19 O -0.656117 20 O -0.656425 21 C 0.636418 Electronic spatial extent (au): = 1390.8028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3103 Y= 0.0000 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8587 YY= -66.1591 ZZ= -61.7275 XY= 0.0003 XZ= -2.6007 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5773 ZZ= 2.8543 XY= 0.0003 XZ= -2.6007 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8756 YYY= 0.0073 ZZZ= -2.9521 XYY= 5.2671 XXY= -0.0080 XXZ= 1.4967 XZZ= -3.9436 YZZ= -0.0027 YYZ= -5.0913 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5561 YYYY= -454.7146 ZZZZ= -407.1468 XXXY= 0.0119 XXXZ= -19.5290 YYYX= -0.0078 YYYZ= -0.0047 ZZZX= 0.3742 ZZZY= 0.0118 XXYY= -253.5412 XXZZ= -216.4242 YYZZ= -137.9489 XXYZ= -0.0114 YYXZ= -3.5033 ZZXY= -0.0056 N-N= 6.604994946845D+02 E-N=-2.486053123502D+03 KE= 4.958096866571D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170444 29.026888 2 O -19.170413 29.026910 3 O -10.293251 15.889667 4 O -10.241237 15.882511 5 O -10.240710 15.893945 6 O -10.188200 15.890911 7 O -10.188170 15.885576 8 O -10.180507 15.882657 9 O -10.180311 15.889290 10 O -10.166793 15.876192 11 O -10.166281 15.886103 12 O -1.088071 2.283547 13 O -0.999381 2.767628 14 O -0.835090 1.394713 15 O -0.760563 1.677526 16 O -0.734135 1.497496 17 O -0.732316 1.513695 18 O -0.641316 1.900745 19 O -0.612377 1.610852 20 O -0.599427 1.542393 21 O -0.587123 1.401531 22 O -0.527546 1.247103 23 O -0.511454 1.103852 24 O -0.493559 1.049640 25 O -0.470956 1.359548 26 O -0.443156 1.028965 27 O -0.442927 1.607397 28 O -0.434990 1.690106 29 O -0.406471 1.392568 30 O -0.399574 1.219055 31 O -0.388391 1.811858 32 O -0.385877 1.223206 33 O -0.372172 1.422883 34 O -0.355796 1.385051 35 O -0.347154 2.473897 36 O -0.324460 1.482227 37 O -0.317523 1.405769 38 O -0.313652 1.774060 39 O -0.279432 1.502749 40 O -0.202600 1.352152 41 O -0.183882 1.751984 42 V 0.000743 1.510794 43 V 0.017747 1.637674 44 V 0.080535 0.954775 45 V 0.107050 1.041293 46 V 0.113920 1.991174 47 V 0.120982 0.961758 48 V 0.125968 1.514034 49 V 0.132789 1.334380 50 V 0.144519 1.274181 51 V 0.146387 1.254216 52 V 0.164474 1.925027 53 V 0.168396 1.646560 54 V 0.175851 1.299223 55 V 0.191585 1.262800 56 V 0.192293 1.997694 57 V 0.203080 1.233042 58 V 0.228778 1.228757 59 V 0.235371 1.167269 60 V 0.242938 1.427183 61 V 0.252977 1.464781 62 V 0.309597 1.689252 63 V 0.313845 1.508000 64 V 0.327894 1.919329 65 V 0.358490 2.545132 66 V 0.437469 1.981447 67 V 0.471551 1.808793 68 V 0.475892 1.813560 69 V 0.493251 1.677335 70 V 0.513315 2.067323 71 V 0.522672 1.954879 72 V 0.542363 2.476060 73 V 0.544425 1.920694 74 V 0.552832 1.951701 75 V 0.561826 2.277048 76 V 0.574664 2.142505 77 V 0.605505 2.269579 78 V 0.618995 1.980554 79 V 0.636766 1.989829 80 V 0.646217 2.490647 81 V 0.677819 2.473475 82 V 0.688264 2.500733 83 V 0.708615 2.479203 84 V 0.722648 2.481105 85 V 0.745061 2.569309 86 V 0.771368 2.526304 87 V 0.778577 2.228861 88 V 0.801065 2.668631 89 V 0.807659 2.458853 90 V 0.816151 2.575258 91 V 0.834040 2.514493 92 V 0.850860 2.703088 93 V 0.851669 2.261624 94 V 0.856987 2.778685 95 V 0.881758 2.806423 96 V 0.882716 2.627007 97 V 0.888657 2.727343 98 V 0.893913 2.460871 99 V 0.896016 2.577728 100 V 0.914013 2.683332 101 V 0.924720 2.584092 102 V 0.941920 2.582422 103 V 0.952612 2.695502 104 V 1.007916 2.239651 105 V 1.014801 2.431960 106 V 1.026738 2.835753 107 V 1.038019 2.336859 108 V 1.097715 3.175204 109 V 1.098691 2.942543 110 V 1.129617 2.461263 111 V 1.187397 2.703514 112 V 1.188695 3.034894 113 V 1.223313 2.411609 114 V 1.236772 2.496572 115 V 1.281804 2.619820 116 V 1.292378 2.575853 117 V 1.378414 2.658552 118 V 1.379652 2.833341 119 V 1.428256 2.612383 120 V 1.444529 2.590227 121 V 1.451025 2.632990 122 V 1.482553 2.611901 123 V 1.502825 2.854362 124 V 1.518768 2.815082 125 V 1.531074 2.760446 126 V 1.622132 2.793457 127 V 1.647183 2.765103 128 V 1.665539 2.877755 129 V 1.713895 2.911255 130 V 1.736658 2.905651 131 V 1.771962 2.929454 132 V 1.775591 3.074861 133 V 1.795630 3.099277 134 V 1.855929 3.224010 135 V 1.862756 3.107592 136 V 1.899387 3.317290 137 V 1.915640 3.229757 138 V 1.931444 3.860370 139 V 1.969235 3.391578 140 V 1.987836 3.402664 141 V 1.993978 3.617265 142 V 2.005382 3.415586 143 V 2.027551 3.666013 144 V 2.032423 3.533270 145 V 2.057475 3.452176 146 V 2.104183 3.470935 147 V 2.128647 3.540965 148 V 2.158788 3.709570 149 V 2.163817 3.695880 150 V 2.218064 3.479270 151 V 2.240121 3.498009 152 V 2.258266 3.596296 153 V 2.270210 3.523072 154 V 2.304371 3.965277 155 V 2.314302 3.629769 156 V 2.320775 3.612451 157 V 2.385430 3.744551 158 V 2.409805 3.825874 159 V 2.411510 3.714520 160 V 2.445129 3.898515 161 V 2.457717 3.856456 162 V 2.484125 3.901001 163 V 2.525450 3.951464 164 V 2.547659 4.030138 165 V 2.595631 4.300139 166 V 2.629192 4.422933 167 V 2.673303 4.227669 168 V 2.691297 4.250993 169 V 2.698580 4.367770 170 V 2.704170 4.335410 171 V 2.737019 4.261369 172 V 2.756543 4.301623 173 V 2.834018 4.415771 174 V 2.849201 4.641413 175 V 2.859956 4.635450 176 V 2.945387 4.770602 177 V 3.118534 4.888203 178 V 3.142358 4.867304 179 V 4.014558 10.856327 180 V 4.145379 10.684637 181 V 4.149630 10.153476 182 V 4.251738 10.325558 183 V 4.276331 10.302866 184 V 4.373857 10.564978 185 V 4.412391 10.414781 186 V 4.468019 10.422342 187 V 4.512105 10.458781 188 V 4.677911 10.784203 189 V 4.941054 11.865321 Total kinetic energy from orbitals= 4.958096866571D+02 Exact polarizability: 116.236 0.001 95.506 -4.075 -0.003 85.471 Approx polarizability: 194.521 0.013 175.136 -1.185 0.008 128.425 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018787915 -0.018678146 0.000398692 2 6 -0.019837001 -0.001097199 -0.007054800 3 6 -0.019822114 0.001088818 -0.007011036 4 6 0.018757470 0.018703870 0.000420169 5 1 -0.000349254 0.000819912 -0.002243884 6 1 -0.000352729 -0.000820350 -0.002239444 7 6 -0.001324829 0.021226562 0.022396962 8 1 -0.003579981 -0.005348518 -0.009563889 9 6 -0.001344163 -0.021269236 0.022372411 10 1 -0.003595564 0.005361945 -0.009572945 11 1 0.004466490 -0.000261988 0.000202051 12 1 0.004490742 0.000270386 0.000218558 13 6 -0.000900539 -0.008992885 0.012531529 14 1 0.008490529 0.000241410 -0.003084439 15 1 -0.004642917 0.001716232 -0.004544243 16 6 -0.000890701 0.008979639 0.012554688 17 1 0.008476607 -0.000239673 -0.003090540 18 1 -0.004656414 -0.001708708 -0.004547740 19 8 -0.007553856 -0.017449298 -0.001533761 20 8 -0.007535871 0.017447017 -0.001522866 21 6 0.021042750 0.000016250 -0.021556948 22 1 -0.000674149 -0.000005885 0.008316152 23 1 -0.007452421 -0.000000155 -0.001844679 ------------------------------------------------------------------- Cartesian Forces: Max 0.022396962 RMS 0.010081729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015344750 RMS 0.003646142 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11214 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33256 0.33974 0.35165 Eigenvalues --- 0.35185 0.36042 0.36145 0.38805 0.38929 Eigenvalues --- 0.40718 0.40998 0.43348 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55223 -0.55193 -0.18643 0.18640 -0.13884 D67 R13 D56 D54 D6 1 0.13878 0.13838 0.11765 -0.11762 0.11479 RFO step: Lambda0=4.442907250D-03 Lambda=-1.42247000D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190623 RMS(Int)= 0.00050412 Iteration 2 RMS(Cart)= 0.00052622 RMS(Int)= 0.00021442 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 0.01534 0.00000 -0.00357 -0.00382 2.62417 R2 2.65758 -0.01366 0.00000 -0.00167 -0.00219 2.65539 R3 2.05100 0.00172 0.00000 0.00359 0.00359 2.05460 R4 4.05139 0.00078 0.00000 0.17515 0.17532 4.22671 R5 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R6 2.84863 0.00306 0.00000 0.00835 0.00848 2.85711 R7 2.62793 0.01534 0.00000 -0.00356 -0.00381 2.62412 R8 4.05323 0.00078 0.00000 0.17510 0.17527 4.22851 R9 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05814 R10 2.84861 0.00304 0.00000 0.00833 0.00846 2.85707 R11 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R12 2.02848 0.00230 0.00000 0.00379 0.00379 2.03227 R13 2.64722 0.00408 0.00000 -0.01754 -0.01699 2.63023 R14 2.66905 -0.00855 0.00000 -0.02609 -0.02628 2.64277 R15 2.02844 0.00230 0.00000 0.00380 0.00380 2.03224 R16 2.66897 -0.00857 0.00000 -0.02611 -0.02631 2.64266 R17 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07893 R18 2.09783 -0.00669 0.00000 -0.01455 -0.01455 2.08328 R19 2.91200 0.00339 0.00000 0.02076 0.02069 2.93269 R20 4.29121 0.00202 0.00000 0.05767 0.05774 4.34895 R21 2.09492 -0.00748 0.00000 -0.01616 -0.01601 2.07891 R22 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R23 4.29222 0.00203 0.00000 0.05760 0.05766 4.34988 R24 2.74455 -0.01321 0.00000 -0.03746 -0.03751 2.70704 R25 2.74460 -0.01321 0.00000 -0.03745 -0.03750 2.70710 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07268 A1 2.05843 -0.00023 0.00000 0.00587 0.00564 2.06407 A2 2.11455 -0.00008 0.00000 -0.00846 -0.00854 2.10601 A3 2.09701 -0.00005 0.00000 -0.00222 -0.00238 2.09464 A4 1.66922 0.00668 0.00000 0.03125 0.03103 1.70025 A5 2.10643 -0.00134 0.00000 -0.01239 -0.01281 2.09362 A6 2.09744 -0.00051 0.00000 0.00067 0.00117 2.09862 A7 1.71042 0.00005 0.00000 0.00513 0.00563 1.71605 A8 1.69756 -0.00309 0.00000 -0.03403 -0.03409 1.66347 A9 2.00374 0.00024 0.00000 0.01002 0.00997 2.01371 A10 1.66897 0.00668 0.00000 0.03124 0.03102 1.69999 A11 2.10637 -0.00134 0.00000 -0.01238 -0.01280 2.09358 A12 2.09772 -0.00051 0.00000 0.00065 0.00115 2.09887 A13 1.71098 0.00004 0.00000 0.00502 0.00553 1.71651 A14 1.69683 -0.00309 0.00000 -0.03396 -0.03403 1.66280 A15 2.00369 0.00024 0.00000 0.01006 0.01001 2.01370 A16 2.05852 -0.00021 0.00000 0.00590 0.00567 2.06419 A17 2.09696 -0.00005 0.00000 -0.00221 -0.00236 2.09460 A18 2.11453 -0.00009 0.00000 -0.00850 -0.00858 2.10595 A19 1.53347 0.00302 0.00000 0.00483 0.00417 1.53764 A20 1.88102 -0.00062 0.00000 -0.00866 -0.00861 1.87242 A21 1.79111 0.00539 0.00000 0.01997 0.01981 1.81092 A22 2.30093 -0.00510 0.00000 -0.03752 -0.03731 2.26361 A23 1.94088 0.00391 0.00000 0.03387 0.03378 1.97466 A24 1.90596 -0.00243 0.00000 -0.00156 -0.00171 1.90424 A25 1.88077 -0.00064 0.00000 -0.00871 -0.00865 1.87212 A26 1.53266 0.00304 0.00000 0.00499 0.00433 1.53699 A27 1.79124 0.00538 0.00000 0.01993 0.01977 1.81101 A28 2.30131 -0.00510 0.00000 -0.03760 -0.03739 2.26392 A29 1.90601 -0.00242 0.00000 -0.00153 -0.00169 1.90433 A30 1.94101 0.00391 0.00000 0.03388 0.03378 1.97480 A31 1.91816 -0.00015 0.00000 0.00339 0.00378 1.92194 A32 1.88382 0.00038 0.00000 -0.00509 -0.00513 1.87870 A33 1.96882 -0.00115 0.00000 -0.00093 -0.00130 1.96752 A34 1.84592 -0.00035 0.00000 -0.00170 -0.00183 1.84410 A35 1.93017 0.00093 0.00000 0.00725 0.00706 1.93723 A36 1.91230 0.00039 0.00000 -0.00333 -0.00304 1.90926 A37 2.14684 -0.00067 0.00000 0.00470 0.00483 2.15167 A38 1.96887 -0.00115 0.00000 -0.00093 -0.00130 1.96757 A39 1.91824 -0.00015 0.00000 0.00340 0.00379 1.92203 A40 1.88367 0.00038 0.00000 -0.00509 -0.00513 1.87854 A41 1.93015 0.00093 0.00000 0.00723 0.00705 1.93720 A42 1.91228 0.00039 0.00000 -0.00332 -0.00304 1.90924 A43 1.84598 -0.00035 0.00000 -0.00171 -0.00183 1.84415 A44 2.14623 -0.00067 0.00000 0.00474 0.00488 2.15112 A45 1.87453 0.00012 0.00000 -0.00452 -0.00452 1.87001 A46 1.87451 0.00012 0.00000 -0.00452 -0.00452 1.86999 A47 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A49 1.89789 -0.00031 0.00000 0.00781 0.00757 1.90546 A50 1.88853 0.00114 0.00000 0.01767 0.01731 1.90584 A51 1.89787 -0.00030 0.00000 0.00781 0.00757 1.90544 A52 2.02283 -0.00536 0.00000 -0.05672 -0.05652 1.96630 A53 1.07252 -0.00008 0.00000 -0.00572 -0.00591 1.06661 A54 1.81194 -0.00011 0.00000 -0.00100 -0.00101 1.81093 A55 1.81240 -0.00011 0.00000 -0.00102 -0.00104 1.81137 D1 -1.16016 0.00334 0.00000 0.01118 0.01149 -1.14868 D2 -2.95403 -0.00062 0.00000 -0.01170 -0.01141 -2.96544 D3 0.61645 0.00369 0.00000 -0.00954 -0.00936 0.60709 D4 1.80783 0.00098 0.00000 -0.02035 -0.02021 1.78762 D5 0.01396 -0.00298 0.00000 -0.04323 -0.04310 -0.02914 D6 -2.69874 0.00133 0.00000 -0.04107 -0.04105 -2.73980 D7 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D8 2.96987 -0.00233 0.00000 -0.03184 -0.03211 2.93776 D9 -2.96984 0.00233 0.00000 0.03185 0.03212 -2.93772 D10 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D11 -1.31374 0.00196 0.00000 0.02334 0.02340 -1.29034 D12 1.01705 -0.00248 0.00000 -0.01742 -0.01717 0.99988 D13 3.02764 -0.00299 0.00000 -0.01344 -0.01350 3.01415 D14 0.81776 0.00211 0.00000 0.01875 0.01888 0.83664 D15 -3.13464 -0.00233 0.00000 -0.02201 -0.02169 3.12686 D16 -1.12404 -0.00284 0.00000 -0.01803 -0.01802 -1.14206 D17 2.84974 0.00168 0.00000 0.02268 0.02289 2.87263 D18 -1.10266 -0.00276 0.00000 -0.01808 -0.01768 -1.12034 D19 0.90794 -0.00326 0.00000 -0.01410 -0.01401 0.89393 D20 -0.58771 -0.00322 0.00000 0.01133 0.01114 -0.57657 D21 -2.75052 -0.00349 0.00000 0.00003 0.00002 -2.75050 D22 1.52744 -0.00320 0.00000 0.00307 0.00303 1.53047 D23 1.17291 0.00265 0.00000 0.02744 0.02702 1.19993 D24 -0.98990 0.00238 0.00000 0.01615 0.01589 -0.97401 D25 -2.99512 0.00267 0.00000 0.01918 0.01890 -2.97622 D26 2.95882 0.00121 0.00000 0.01849 0.01834 2.97716 D27 0.79601 0.00094 0.00000 0.00719 0.00722 0.80323 D28 -1.20921 0.00123 0.00000 0.01023 0.01023 -1.19898 D29 1.15970 -0.00333 0.00000 -0.01113 -0.01144 1.14826 D30 -1.80840 -0.00098 0.00000 0.02038 0.02024 -1.78817 D31 2.95406 0.00062 0.00000 0.01162 0.01133 2.96540 D32 -0.01403 0.00297 0.00000 0.04313 0.04300 0.02897 D33 -0.61596 -0.00369 0.00000 0.00953 0.00935 -0.60661 D34 2.69912 -0.00134 0.00000 0.04104 0.04102 2.74014 D35 -1.01669 0.00249 0.00000 0.01739 0.01714 -0.99955 D36 1.31412 -0.00196 0.00000 -0.02338 -0.02344 1.29068 D37 -3.02731 0.00299 0.00000 0.01343 0.01348 -3.01382 D38 3.13499 0.00234 0.00000 0.02198 0.02167 -3.12653 D39 -0.81738 -0.00211 0.00000 -0.01879 -0.01891 -0.83630 D40 1.12437 0.00284 0.00000 0.01802 0.01801 1.14238 D41 1.10310 0.00276 0.00000 0.01803 0.01763 1.12074 D42 -2.84927 -0.00168 0.00000 -0.02274 -0.02295 -2.87222 D43 -0.90751 0.00326 0.00000 0.01406 0.01397 -0.89354 D44 2.74903 0.00349 0.00000 0.00004 0.00005 2.74908 D45 -1.52896 0.00320 0.00000 -0.00299 -0.00296 -1.53192 D46 0.58630 0.00322 0.00000 -0.01126 -0.01108 0.57522 D47 0.98909 -0.00238 0.00000 -0.01609 -0.01584 0.97325 D48 2.99428 -0.00267 0.00000 -0.01913 -0.01885 2.97544 D49 -1.17365 -0.00265 0.00000 -0.02739 -0.02697 -1.20061 D50 -0.79708 -0.00093 0.00000 -0.00706 -0.00708 -0.80416 D51 1.20811 -0.00122 0.00000 -0.01009 -0.01009 1.19802 D52 -2.95982 -0.00120 0.00000 -0.01836 -0.01821 -2.97803 D53 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00013 D54 -1.80631 -0.00098 0.00000 0.02195 0.02164 -1.78468 D55 1.93324 0.00478 0.00000 0.01813 0.01788 1.95112 D56 1.80720 0.00098 0.00000 -0.02208 -0.02176 1.78544 D57 0.00105 0.00000 0.00000 -0.00016 -0.00016 0.00089 D58 -2.54258 0.00576 0.00000 -0.00398 -0.00392 -2.54650 D59 -1.93353 -0.00479 0.00000 -0.01812 -0.01787 -1.95140 D60 2.54351 -0.00577 0.00000 0.00380 0.00374 2.54725 D61 -0.00012 -0.00001 0.00000 -0.00002 -0.00002 -0.00015 D62 -1.95618 -0.00009 0.00000 0.01346 0.01343 -1.94275 D63 2.71032 -0.00651 0.00000 -0.00801 -0.00826 2.70206 D64 0.03627 0.00083 0.00000 0.01265 0.01257 0.04884 D65 1.95617 0.00008 0.00000 -0.01348 -0.01345 1.94272 D66 -0.03607 -0.00082 0.00000 -0.01262 -0.01253 -0.04860 D67 -2.71115 0.00651 0.00000 0.00814 0.00840 -2.70275 D68 -1.72233 0.00041 0.00000 -0.02538 -0.02541 -1.74774 D69 2.53167 0.00023 0.00000 -0.02017 -0.02026 2.51141 D70 0.46273 -0.00052 0.00000 -0.01903 -0.01928 0.44345 D71 0.00088 0.00000 0.00000 -0.00005 -0.00005 0.00083 D72 2.15711 -0.00034 0.00000 0.00917 0.00932 2.16643 D73 -2.09793 0.00000 0.00000 0.00932 0.00937 -2.08856 D74 -2.15522 0.00034 0.00000 -0.00926 -0.00941 -2.16463 D75 0.00101 0.00000 0.00000 -0.00004 -0.00004 0.00096 D76 2.02915 0.00035 0.00000 0.00012 0.00001 2.02916 D77 2.09987 -0.00001 0.00000 -0.00942 -0.00947 2.09039 D78 -2.02709 -0.00034 0.00000 -0.00021 -0.00011 -2.02719 D79 0.00105 0.00000 0.00000 -0.00005 -0.00005 0.00100 D80 -0.50811 0.00079 0.00000 0.02370 0.02384 -0.48428 D81 1.20991 0.00071 0.00000 0.02208 0.02218 1.23209 D82 1.72111 -0.00041 0.00000 0.02543 0.02545 1.74656 D83 -0.46407 0.00052 0.00000 0.01907 0.01933 -0.44475 D84 -2.53301 -0.00023 0.00000 0.02021 0.02031 -2.51270 D85 0.50867 -0.00079 0.00000 -0.02371 -0.02384 0.48482 D86 -1.20859 -0.00071 0.00000 -0.02212 -0.02222 -1.23081 D87 -0.05726 -0.00152 0.00000 -0.02045 -0.02049 -0.07775 D88 -2.08568 -0.00575 0.00000 -0.05530 -0.05562 -2.14130 D89 1.98677 0.00038 0.00000 -0.00157 -0.00166 1.98510 D90 0.05719 0.00152 0.00000 0.02044 0.02048 0.07766 D91 2.08563 0.00575 0.00000 0.05529 0.05561 2.14124 D92 -1.98685 -0.00038 0.00000 0.00156 0.00165 -1.98520 D93 -1.56460 -0.00246 0.00000 -0.00745 -0.00740 -1.57199 D94 -0.45639 -0.00257 0.00000 -0.01371 -0.01386 -0.47025 D95 0.45628 0.00258 0.00000 0.01373 0.01388 0.47016 D96 1.56448 0.00246 0.00000 0.00747 0.00742 1.57190 D97 2.58741 0.00006 0.00000 0.00314 0.00324 2.59065 D98 -2.58757 -0.00006 0.00000 -0.00312 -0.00322 -2.59080 Item Value Threshold Converged? Maximum Force 0.015345 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121952 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.914940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072246 0.703338 -0.677540 2 6 0 1.134547 1.360186 0.108353 3 6 0 1.135639 -1.360203 0.107092 4 6 0 2.072751 -0.701833 -0.678180 5 1 0 2.656231 1.247734 -1.415576 6 1 0 2.657204 -1.245102 -1.416683 7 6 0 -0.689457 0.696392 -1.003005 8 1 0 -0.419515 1.383737 -1.784825 9 6 0 -0.689457 -0.695465 -1.003822 10 1 0 -0.418891 -1.382134 -1.785995 11 1 0 0.999944 -2.435990 0.004829 12 1 0 0.997980 2.435967 0.007210 13 6 0 0.709943 -0.776790 1.435338 14 1 0 -0.275875 -1.171116 1.723322 15 1 0 1.412499 -1.143292 2.201777 16 6 0 0.709949 0.775125 1.436254 17 1 0 -0.275589 1.169087 1.725656 18 1 0 1.413283 1.140698 2.202425 19 8 0 -1.746820 1.153655 -0.210115 20 8 0 -1.746633 -1.153750 -0.211369 21 6 0 -2.384058 -0.000386 0.350407 22 1 0 -3.445295 -0.000336 0.067137 23 1 0 -2.236804 -0.000972 1.437293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388653 0.000000 3 C 2.398141 2.720390 0.000000 4 C 1.405171 2.398079 1.388626 0.000000 5 H 1.087246 2.156508 3.381132 2.164489 0.000000 6 H 2.164469 3.381087 2.156456 1.087251 2.492837 7 C 2.780823 2.236679 2.965277 3.112930 3.415819 8 H 2.810319 2.449446 3.677914 3.433024 3.100815 9 C 3.112895 2.964731 2.237629 2.781345 3.890912 10 H 3.432728 3.677233 2.449657 2.810399 4.063224 11 H 3.386863 3.799973 1.089123 2.150516 4.281433 12 H 2.150566 1.089121 3.799978 3.386839 2.487170 13 C 2.917345 2.551048 1.511895 2.515914 4.001806 14 H 3.845957 3.317364 2.154141 3.391678 4.929580 15 H 3.483644 3.275223 2.124007 2.987469 4.511000 16 C 2.515777 1.511920 2.550982 2.917098 3.484868 17 H 3.391843 2.154221 3.317924 3.846227 4.297568 18 H 2.986589 2.123913 3.274448 3.482485 3.827049 19 O 3.873827 2.906261 3.837795 4.272124 4.566054 20 O 4.271993 3.837095 2.907151 3.874253 5.157757 21 C 4.627153 3.780255 3.781080 4.627436 5.484616 22 H 5.611859 4.777832 4.778681 5.612168 6.401932 23 H 4.851441 3.871026 3.871732 4.851669 5.799993 6 7 8 9 10 6 H 0.000000 7 C 3.891101 0.000000 8 H 4.063560 1.075432 0.000000 9 C 3.416534 1.391856 2.237390 0.000000 10 H 3.101214 2.237531 2.765871 1.075414 0.000000 11 H 2.487051 3.698868 4.450622 2.626954 2.516100 12 H 4.281444 2.625662 2.515526 3.698040 4.449831 13 C 3.484992 3.173972 4.038935 2.813261 3.466654 14 H 4.297448 3.330390 4.342234 2.799038 3.518563 15 H 3.827912 4.251268 5.063116 3.859357 4.394696 16 C 4.001546 2.813276 3.467196 3.174106 4.038680 17 H 4.929896 2.800057 3.519980 3.331349 4.342920 18 H 4.509692 3.859237 4.395040 4.251239 5.062513 19 O 5.158031 1.398493 2.072291 2.273155 3.267571 20 O 4.566718 2.273177 3.267391 1.398438 2.072319 21 C 5.485094 2.277915 3.214722 2.277881 3.214860 22 H 6.402473 3.037314 3.807987 3.037235 3.808226 23 H 5.800375 2.972483 3.949937 2.972481 3.949937 11 12 13 14 15 11 H 0.000000 12 H 4.871958 0.000000 13 C 2.209842 3.527651 0.000000 14 H 2.486129 4.192708 1.100120 0.000000 15 H 2.582218 4.218892 1.102423 1.755078 0.000000 16 C 3.527653 2.209870 1.551915 2.200480 2.181725 17 H 4.193424 2.485965 2.200453 2.340204 2.902314 18 H 4.218172 2.582473 2.181713 2.902978 2.283990 19 O 4.525094 3.037348 3.531263 3.362502 4.590695 20 O 3.038843 4.524019 2.981360 2.430321 3.975361 21 C 4.183666 4.182318 3.369379 2.774877 4.375802 22 H 5.069167 5.067727 4.443069 3.762832 5.427817 23 H 4.296255 4.295071 3.047164 2.301367 3.899582 16 17 18 19 20 16 C 0.000000 17 H 1.100111 0.000000 18 H 1.102424 1.755108 0.000000 19 O 2.981532 2.431453 3.975773 0.000000 20 O 3.531291 3.363273 4.590856 2.307406 0.000000 21 C 3.369475 2.775719 4.376282 1.432504 1.432533 22 H 4.443183 3.763678 5.428370 2.072047 2.072048 23 H 3.047241 2.301858 3.900253 2.070556 2.070568 21 22 23 21 C 0.000000 22 H 1.098393 0.000000 23 H 1.096816 1.826960 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067775 0.703265 -0.707935 2 6 0 1.141499 1.360166 0.091347 3 6 0 1.142507 -1.360223 0.090172 4 6 0 2.068237 -0.701905 -0.708530 5 1 0 2.641091 1.247620 -1.454319 6 1 0 2.641989 -1.245216 -1.455347 7 6 0 -0.698326 0.696375 -0.993622 8 1 0 -0.439647 1.383684 -1.779271 9 6 0 -0.698371 -0.695482 -0.994387 10 1 0 -0.439106 -1.382186 -1.780346 11 1 0 1.005330 -2.436011 -0.010087 12 1 0 1.003516 2.435946 -0.007860 13 6 0 0.735985 -0.776751 1.424385 14 1 0 -0.245596 -1.171042 1.726541 15 1 0 1.449489 -1.143242 2.180647 16 6 0 0.736041 0.775164 1.425243 17 1 0 -0.245221 1.169161 1.728783 18 1 0 1.450338 1.140748 2.181199 19 8 0 -1.744158 1.153694 -0.185613 20 8 0 -1.744044 -1.153712 -0.186784 21 6 0 -2.373291 -0.000311 0.384064 22 1 0 -3.438495 -0.000246 0.116096 23 1 0 -2.210410 -0.000861 1.468719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063335 1.0592622 0.9900106 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3063195965 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterfreezeoptimisationTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000020 -0.006232 0.000011 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486812385 A.U. after 13 cycles NFock= 13 Conv=0.48D-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= 1.69D+02 8.43D+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= 2.81D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.39D-01 9.27D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.17D-04 4.55D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.37D-07 1.18D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.28D-10 3.50D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.28D-13 1.11D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.92D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 100.14 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008270579 -0.006052329 0.001184635 2 6 -0.008665630 -0.000587138 -0.003685706 3 6 -0.008657432 0.000585296 -0.003665765 4 6 0.008260841 0.006060532 0.001190876 5 1 -0.000580294 0.000239577 -0.001146770 6 1 -0.000581257 -0.000240169 -0.001144788 7 6 0.000820673 0.009556724 0.009138454 8 1 -0.001627594 -0.002785303 -0.004254824 9 6 0.000822351 -0.009575770 0.009126690 10 1 -0.001638907 0.002792310 -0.004260268 11 1 0.002389441 -0.000227879 0.000482453 12 1 0.002403750 0.000232011 0.000491566 13 6 0.000204589 -0.002882273 0.004857325 14 1 0.003330432 -0.000539129 -0.001797366 15 1 -0.001505694 0.000584537 -0.001409257 16 6 0.000206511 0.002877386 0.004864951 17 1 0.003323147 0.000540062 -0.001802002 18 1 -0.001512335 -0.000580649 -0.001408967 19 8 -0.004070930 -0.005751083 -0.001402825 20 8 -0.004063539 0.005750711 -0.001397770 21 6 0.007254560 0.000006671 -0.007841831 22 1 -0.000424639 -0.000002444 0.003743164 23 1 -0.003958623 -0.000001650 0.000138025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009575770 RMS 0.004107044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005766344 RMS 0.001410259 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03751 0.00060 0.00111 0.00198 0.00417 Eigenvalues --- 0.00671 0.01358 0.01387 0.01441 0.01537 Eigenvalues --- 0.01752 0.01979 0.02180 0.02278 0.02338 Eigenvalues --- 0.02709 0.02843 0.03181 0.03300 0.03701 Eigenvalues --- 0.04132 0.04444 0.04548 0.04857 0.05248 Eigenvalues --- 0.05300 0.05376 0.05582 0.06054 0.06445 Eigenvalues --- 0.07443 0.07684 0.08933 0.09338 0.11265 Eigenvalues --- 0.11851 0.12327 0.12681 0.15645 0.16513 Eigenvalues --- 0.18178 0.18677 0.23382 0.24175 0.26774 Eigenvalues --- 0.26816 0.28926 0.30212 0.30405 0.31782 Eigenvalues --- 0.32126 0.32286 0.34385 0.35244 0.35284 Eigenvalues --- 0.35559 0.35666 0.35946 0.38520 0.38676 Eigenvalues --- 0.40993 0.41552 0.43755 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55790 -0.55754 -0.18157 0.18156 -0.14302 D67 R13 D56 D54 D6 1 0.14296 0.12567 0.11583 -0.11578 0.11176 RFO step: Lambda0=7.831399417D-04 Lambda=-3.85070972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02942617 RMS(Int)= 0.00037930 Iteration 2 RMS(Cart)= 0.00037392 RMS(Int)= 0.00018469 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62417 0.00577 0.00000 -0.00420 -0.00436 2.61982 R2 2.65539 -0.00455 0.00000 0.00441 0.00408 2.65947 R3 2.05460 0.00059 0.00000 0.00192 0.00192 2.05651 R4 4.22671 0.00083 0.00000 0.13536 0.13552 4.36223 R5 2.05814 -0.00012 0.00000 -0.00018 -0.00018 2.05796 R6 2.85711 0.00125 0.00000 0.00531 0.00537 2.86248 R7 2.62412 0.00577 0.00000 -0.00419 -0.00434 2.61978 R8 4.22851 0.00083 0.00000 0.13498 0.13514 4.36364 R9 2.05814 -0.00012 0.00000 -0.00018 -0.00018 2.05796 R10 2.85707 0.00125 0.00000 0.00532 0.00537 2.86244 R11 2.05461 0.00059 0.00000 0.00191 0.00191 2.05652 R12 2.03227 0.00090 0.00000 0.00309 0.00309 2.03536 R13 2.63023 0.00241 0.00000 -0.00773 -0.00723 2.62300 R14 2.64277 -0.00220 0.00000 -0.01092 -0.01090 2.63186 R15 2.03224 0.00090 0.00000 0.00310 0.00310 2.03534 R16 2.64266 -0.00220 0.00000 -0.01090 -0.01088 2.63178 R17 2.07893 -0.00230 0.00000 -0.00834 -0.00835 2.07058 R18 2.08328 -0.00213 0.00000 -0.00669 -0.00669 2.07658 R19 2.93269 0.00133 0.00000 0.01205 0.01197 2.94467 R20 4.34895 0.00153 0.00000 0.07977 0.07976 4.42872 R21 2.07891 -0.00230 0.00000 -0.00833 -0.00834 2.07057 R22 2.08328 -0.00214 0.00000 -0.00670 -0.00670 2.07658 R23 4.34988 0.00153 0.00000 0.07957 0.07957 4.42945 R24 2.70704 -0.00402 0.00000 -0.01510 -0.01524 2.69180 R25 2.70710 -0.00402 0.00000 -0.01511 -0.01525 2.69184 R26 2.07566 -0.00056 0.00000 0.00010 0.00010 2.07576 R27 2.07268 -0.00059 0.00000 0.00242 0.00225 2.07493 A1 2.06407 -0.00015 0.00000 0.00345 0.00332 2.06739 A2 2.10601 -0.00008 0.00000 -0.00608 -0.00625 2.09976 A3 2.09464 0.00001 0.00000 -0.00337 -0.00359 2.09105 A4 1.70025 0.00292 0.00000 0.02494 0.02478 1.72503 A5 2.09362 -0.00069 0.00000 -0.01121 -0.01170 2.08193 A6 2.09862 -0.00030 0.00000 0.00022 0.00048 2.09910 A7 1.71605 0.00019 0.00000 0.01666 0.01689 1.73294 A8 1.66347 -0.00130 0.00000 -0.02646 -0.02640 1.63707 A9 2.01371 0.00020 0.00000 0.00438 0.00449 2.01820 A10 1.69999 0.00292 0.00000 0.02498 0.02482 1.72481 A11 2.09358 -0.00069 0.00000 -0.01118 -0.01166 2.08192 A12 2.09887 -0.00030 0.00000 0.00016 0.00042 2.09929 A13 1.71651 0.00018 0.00000 0.01646 0.01669 1.73320 A14 1.66280 -0.00130 0.00000 -0.02630 -0.02624 1.63656 A15 2.01370 0.00020 0.00000 0.00442 0.00452 2.01822 A16 2.06419 -0.00014 0.00000 0.00343 0.00330 2.06749 A17 2.09460 0.00001 0.00000 -0.00334 -0.00356 2.09103 A18 2.10595 -0.00008 0.00000 -0.00608 -0.00625 2.09970 A19 1.53764 0.00144 0.00000 0.00785 0.00729 1.54493 A20 1.87242 -0.00033 0.00000 -0.00699 -0.00697 1.86545 A21 1.81092 0.00234 0.00000 0.03518 0.03510 1.84602 A22 2.26361 -0.00235 0.00000 -0.03751 -0.03732 2.22629 A23 1.97466 0.00161 0.00000 0.02124 0.02069 1.99535 A24 1.90424 -0.00096 0.00000 -0.00075 -0.00103 1.90321 A25 1.87212 -0.00033 0.00000 -0.00694 -0.00691 1.86520 A26 1.53699 0.00144 0.00000 0.00816 0.00760 1.54459 A27 1.81101 0.00234 0.00000 0.03513 0.03505 1.84606 A28 2.26392 -0.00235 0.00000 -0.03764 -0.03744 2.22647 A29 1.90433 -0.00096 0.00000 -0.00077 -0.00105 1.90327 A30 1.97480 0.00161 0.00000 0.02122 0.02065 1.99545 A31 1.92194 -0.00001 0.00000 -0.00738 -0.00711 1.91483 A32 1.87870 0.00009 0.00000 -0.00032 -0.00036 1.87833 A33 1.96752 -0.00039 0.00000 0.00004 -0.00016 1.96736 A34 1.84410 -0.00013 0.00000 -0.00005 -0.00012 1.84398 A35 1.93723 0.00030 0.00000 0.00983 0.00968 1.94691 A36 1.90926 0.00015 0.00000 -0.00242 -0.00224 1.90702 A37 2.15167 0.00000 0.00000 0.00615 0.00599 2.15766 A38 1.96757 -0.00039 0.00000 0.00003 -0.00017 1.96740 A39 1.92203 -0.00001 0.00000 -0.00738 -0.00710 1.91493 A40 1.87854 0.00009 0.00000 -0.00030 -0.00034 1.87820 A41 1.93720 0.00030 0.00000 0.00983 0.00968 1.94688 A42 1.90924 0.00015 0.00000 -0.00241 -0.00223 1.90701 A43 1.84415 -0.00013 0.00000 -0.00007 -0.00014 1.84401 A44 2.15112 0.00000 0.00000 0.00628 0.00611 2.15723 A45 1.87001 0.00008 0.00000 -0.00318 -0.00338 1.86663 A46 1.86999 0.00008 0.00000 -0.00317 -0.00337 1.86662 A47 1.87259 0.00166 0.00000 0.00353 0.00315 1.87573 A48 1.90588 0.00048 0.00000 0.01007 0.00999 1.91587 A49 1.90546 -0.00011 0.00000 0.01017 0.01025 1.91572 A50 1.90584 0.00048 0.00000 0.01008 0.01000 1.91584 A51 1.90544 -0.00011 0.00000 0.01016 0.01025 1.91569 A52 1.96630 -0.00221 0.00000 -0.04195 -0.04192 1.92438 A53 1.06661 -0.00019 0.00000 -0.00982 -0.00986 1.05676 A54 1.81093 -0.00015 0.00000 -0.00012 -0.00012 1.81080 A55 1.81137 -0.00015 0.00000 -0.00022 -0.00023 1.81114 D1 -1.14868 0.00144 0.00000 0.00920 0.00933 -1.13934 D2 -2.96544 -0.00042 0.00000 -0.02309 -0.02277 -2.98821 D3 0.60709 0.00163 0.00000 -0.00664 -0.00649 0.60059 D4 1.78762 0.00026 0.00000 -0.02408 -0.02407 1.76355 D5 -0.02914 -0.00160 0.00000 -0.05637 -0.05618 -0.08532 D6 -2.73980 0.00045 0.00000 -0.03992 -0.03990 -2.77970 D7 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D8 2.93776 -0.00118 0.00000 -0.03340 -0.03357 2.90419 D9 -2.93772 0.00118 0.00000 0.03340 0.03357 -2.90415 D10 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D11 -1.29034 0.00100 0.00000 0.02608 0.02613 -1.26421 D12 0.99988 -0.00104 0.00000 -0.01270 -0.01256 0.98732 D13 3.01415 -0.00118 0.00000 -0.00027 -0.00036 3.01378 D14 0.83664 0.00107 0.00000 0.02481 0.02508 0.86171 D15 3.12686 -0.00097 0.00000 -0.01397 -0.01361 3.11324 D16 -1.14206 -0.00111 0.00000 -0.00154 -0.00142 -1.14348 D17 2.87263 0.00103 0.00000 0.02670 0.02687 2.89950 D18 -1.12034 -0.00101 0.00000 -0.01209 -0.01182 -1.13215 D19 0.89393 -0.00115 0.00000 0.00034 0.00038 0.89431 D20 -0.57657 -0.00147 0.00000 0.00750 0.00737 -0.56920 D21 -2.75050 -0.00157 0.00000 0.00023 0.00024 -2.75026 D22 1.53047 -0.00146 0.00000 0.00430 0.00425 1.53472 D23 1.19993 0.00110 0.00000 0.02065 0.02041 1.22033 D24 -0.97401 0.00100 0.00000 0.01338 0.01328 -0.96073 D25 -2.97622 0.00111 0.00000 0.01745 0.01729 -2.95893 D26 2.97716 0.00070 0.00000 0.02688 0.02687 3.00403 D27 0.80323 0.00060 0.00000 0.01961 0.01974 0.82297 D28 -1.19898 0.00070 0.00000 0.02369 0.02375 -1.17523 D29 1.14826 -0.00144 0.00000 -0.00910 -0.00923 1.13903 D30 -1.78817 -0.00026 0.00000 0.02419 0.02418 -1.76398 D31 2.96540 0.00042 0.00000 0.02299 0.02267 2.98807 D32 0.02897 0.00160 0.00000 0.05628 0.05609 0.08506 D33 -0.60661 -0.00163 0.00000 0.00653 0.00639 -0.60022 D34 2.74014 -0.00045 0.00000 0.03982 0.03981 2.77995 D35 -0.99955 0.00104 0.00000 0.01259 0.01245 -0.98710 D36 1.29068 -0.00100 0.00000 -0.02619 -0.02623 1.26445 D37 -3.01382 0.00118 0.00000 0.00019 0.00028 -3.01354 D38 -3.12653 0.00097 0.00000 0.01386 0.01350 -3.11302 D39 -0.83630 -0.00107 0.00000 -0.02491 -0.02518 -0.86147 D40 1.14238 0.00111 0.00000 0.00146 0.00134 1.14372 D41 1.12074 0.00101 0.00000 0.01195 0.01169 1.13242 D42 -2.87222 -0.00103 0.00000 -0.02682 -0.02699 -2.89921 D43 -0.89354 0.00115 0.00000 -0.00045 -0.00048 -0.89402 D44 2.74908 0.00157 0.00000 0.00008 0.00007 2.74915 D45 -1.53192 0.00147 0.00000 -0.00399 -0.00393 -1.53585 D46 0.57522 0.00147 0.00000 -0.00720 -0.00707 0.56815 D47 0.97325 -0.00100 0.00000 -0.01320 -0.01310 0.96015 D48 2.97544 -0.00111 0.00000 -0.01727 -0.01710 2.95833 D49 -1.20061 -0.00110 0.00000 -0.02048 -0.02024 -1.22085 D50 -0.80416 -0.00059 0.00000 -0.01930 -0.01943 -0.82360 D51 1.19802 -0.00070 0.00000 -0.02336 -0.02343 1.17459 D52 -2.97803 -0.00069 0.00000 -0.02658 -0.02657 -3.00459 D53 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D54 -1.78468 -0.00053 0.00000 0.01382 0.01378 -1.77089 D55 1.95112 0.00209 0.00000 0.03698 0.03678 1.98789 D56 1.78544 0.00053 0.00000 -0.01415 -0.01411 1.77132 D57 0.00089 0.00000 0.00000 -0.00039 -0.00039 0.00051 D58 -2.54650 0.00262 0.00000 0.02276 0.02261 -2.52389 D59 -1.95140 -0.00209 0.00000 -0.03689 -0.03670 -1.98809 D60 2.54725 -0.00262 0.00000 -0.02313 -0.02297 2.52428 D61 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00012 D62 -1.94275 0.00021 0.00000 0.02024 0.02012 -1.92263 D63 2.70206 -0.00289 0.00000 -0.01005 -0.01062 2.69144 D64 0.04884 0.00057 0.00000 0.02916 0.02918 0.07801 D65 1.94272 -0.00021 0.00000 -0.02024 -0.02013 1.92259 D66 -0.04860 -0.00057 0.00000 -0.02919 -0.02921 -0.07781 D67 -2.70275 0.00289 0.00000 0.01035 0.01093 -2.69182 D68 -1.74774 -0.00017 0.00000 -0.02609 -0.02613 -1.77387 D69 2.51141 -0.00020 0.00000 -0.02207 -0.02218 2.48923 D70 0.44345 -0.00046 0.00000 -0.02433 -0.02458 0.41887 D71 0.00083 0.00000 0.00000 -0.00019 -0.00019 0.00064 D72 2.16643 -0.00007 0.00000 -0.00236 -0.00225 2.16417 D73 -2.08856 0.00003 0.00000 0.00182 0.00187 -2.08669 D74 -2.16463 0.00007 0.00000 0.00198 0.00188 -2.16275 D75 0.00096 0.00000 0.00000 -0.00019 -0.00019 0.00078 D76 2.02916 0.00011 0.00000 0.00398 0.00394 2.03310 D77 2.09039 -0.00004 0.00000 -0.00222 -0.00227 2.08812 D78 -2.02719 -0.00011 0.00000 -0.00439 -0.00434 -2.03153 D79 0.00100 0.00000 0.00000 -0.00021 -0.00021 0.00079 D80 -0.48428 0.00060 0.00000 0.03052 0.03051 -0.45377 D81 1.23209 0.00048 0.00000 0.02869 0.02867 1.26076 D82 1.74656 0.00017 0.00000 0.02632 0.02637 1.77292 D83 -0.44475 0.00046 0.00000 0.02458 0.02482 -0.41992 D84 -2.51270 0.00020 0.00000 0.02232 0.02244 -2.49027 D85 0.48482 -0.00060 0.00000 -0.03062 -0.03061 0.45422 D86 -1.23081 -0.00048 0.00000 -0.02895 -0.02894 -1.25974 D87 -0.07775 -0.00102 0.00000 -0.04679 -0.04699 -0.12474 D88 -2.14130 -0.00278 0.00000 -0.06620 -0.06627 -2.20757 D89 1.98510 -0.00028 0.00000 -0.02725 -0.02728 1.95783 D90 0.07766 0.00102 0.00000 0.04680 0.04700 0.12466 D91 2.14124 0.00278 0.00000 0.06621 0.06627 2.20751 D92 -1.98520 0.00028 0.00000 0.02726 0.02729 -1.95791 D93 -1.57199 -0.00082 0.00000 -0.00273 -0.00269 -1.57469 D94 -0.47025 -0.00106 0.00000 -0.01300 -0.01300 -0.48325 D95 0.47016 0.00106 0.00000 0.01304 0.01305 0.48320 D96 1.57190 0.00082 0.00000 0.00278 0.00274 1.57464 D97 2.59065 0.00012 0.00000 0.00516 0.00518 2.59583 D98 -2.59080 -0.00012 0.00000 -0.00510 -0.00513 -2.59592 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.121715 0.001800 NO RMS Displacement 0.029377 0.001200 NO Predicted change in Energy=-1.711237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113875 0.704397 -0.658023 2 6 0 1.171082 1.364246 0.115085 3 6 0 1.172027 -1.364207 0.113790 4 6 0 2.114316 -0.702934 -0.658683 5 1 0 2.682592 1.245902 -1.411446 6 1 0 2.683437 -1.243362 -1.412577 7 6 0 -0.734923 0.694453 -1.001692 8 1 0 -0.458876 1.351463 -1.809283 9 6 0 -0.734873 -0.693577 -1.002505 10 1 0 -0.458410 -1.349771 -1.810606 11 1 0 1.064004 -2.443285 0.014300 12 1 0 1.062389 2.443365 0.016774 13 6 0 0.723282 -0.779920 1.437296 14 1 0 -0.260068 -1.182571 1.704609 15 1 0 1.412869 -1.142897 2.212058 16 6 0 0.723228 0.778331 1.438198 17 1 0 -0.259951 1.180572 1.706741 18 1 0 1.413405 1.140445 2.212836 19 8 0 -1.803537 1.148445 -0.232515 20 8 0 -1.803302 -1.148618 -0.233770 21 6 0 -2.419927 -0.000448 0.341184 22 1 0 -3.493769 -0.000444 0.110000 23 1 0 -2.265044 -0.001037 1.428211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386346 0.000000 3 C 2.400394 2.728453 0.000000 4 C 1.407331 2.400342 1.386327 0.000000 5 H 1.088261 2.151503 3.379470 2.165075 0.000000 6 H 2.165067 3.379436 2.151455 1.088263 2.489264 7 C 2.869470 2.308391 3.019741 3.191944 3.485886 8 H 2.891909 2.521927 3.705795 3.487942 3.168317 9 C 3.191922 3.019322 2.309140 2.869874 3.950680 10 H 3.487793 3.705323 2.522268 2.892100 4.094232 11 H 3.385579 3.810369 1.089026 2.141234 4.273485 12 H 2.141257 1.089025 3.810385 3.385556 2.469572 13 C 2.920155 2.558557 1.514737 2.516749 4.007265 14 H 3.844253 3.325816 2.148160 3.384213 4.926106 15 H 3.484433 3.277426 2.123608 2.987766 4.521983 16 C 2.516646 1.514760 2.558504 2.919962 3.489727 17 H 3.384362 2.148246 3.326252 3.844473 4.287880 18 H 2.987077 2.123527 3.276818 3.483525 3.841533 19 O 3.965394 3.002624 3.909901 4.354170 4.639475 20 O 4.354070 3.909366 3.003308 3.965717 5.219568 21 C 4.695805 3.848227 3.848854 4.696017 5.537219 22 H 5.703712 4.860374 4.861020 5.703944 6.481944 23 H 4.901524 3.923678 3.924205 4.901691 5.839315 6 7 8 9 10 6 H 0.000000 7 C 3.950840 0.000000 8 H 4.094462 1.077065 0.000000 9 C 3.486440 1.388030 2.215684 0.000000 10 H 3.168746 2.215773 2.701234 1.077055 0.000000 11 H 2.469485 3.756830 4.477134 2.707643 2.616065 12 H 4.273499 2.706713 2.615526 3.756259 4.476608 13 C 3.489808 3.201374 4.059626 2.843642 3.502855 14 H 4.287745 3.327577 4.336852 2.791598 3.524773 15 H 3.842189 4.279843 5.088855 3.892057 4.441431 16 C 4.007066 2.843642 3.503139 3.201500 4.059533 17 H 4.926371 2.792404 3.525791 3.328364 4.337482 18 H 4.520966 3.891968 4.441554 4.279855 5.088512 19 O 5.219791 1.392723 2.082193 2.264502 3.246662 20 O 4.639977 2.264519 3.246557 1.392679 2.082212 21 C 5.537584 2.263944 3.209034 2.263920 3.209115 22 H 6.482357 3.054500 3.836910 3.054440 3.837031 23 H 5.839598 2.954556 3.946247 2.954558 3.946256 11 12 13 14 15 11 H 0.000000 12 H 4.886650 0.000000 13 C 2.215353 3.538706 0.000000 14 H 2.489921 4.212492 1.095701 0.000000 15 H 2.577374 4.219405 1.098881 1.748656 0.000000 16 C 3.538703 2.215359 1.558251 2.209746 2.183021 17 H 4.213022 2.489823 2.209724 2.363144 2.907264 18 H 4.218858 2.577499 2.183010 2.907784 2.283342 19 O 4.602633 3.154758 3.590498 3.401232 4.644508 20 O 3.155811 4.601880 3.051561 2.477910 4.040528 21 C 4.267561 4.266613 3.418889 2.814486 4.415392 22 H 5.172032 5.171022 4.489189 3.794341 5.458841 23 H 4.364204 4.363377 3.088176 2.343576 3.930052 16 17 18 19 20 16 C 0.000000 17 H 1.095699 0.000000 18 H 1.098879 1.748674 0.000000 19 O 3.051689 2.478791 4.040856 0.000000 20 O 3.590538 3.401859 4.644663 2.297063 0.000000 21 C 3.418971 2.815147 4.415784 1.424437 1.424462 22 H 4.489283 3.794991 5.459295 2.072231 2.072236 23 H 3.088249 2.343966 3.930598 2.071788 2.071794 21 22 23 21 C 0.000000 22 H 1.098445 0.000000 23 H 1.098005 1.802067 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.106260 0.704157 -0.717617 2 6 0 1.185696 1.364203 0.081669 3 6 0 1.186446 -1.364249 0.080839 4 6 0 2.106600 -0.703175 -0.718035 5 1 0 2.653521 1.245491 -1.486885 6 1 0 2.654189 -1.243773 -1.487591 7 6 0 -0.751102 0.694332 -0.980758 8 1 0 -0.497915 1.351181 -1.795935 9 6 0 -0.751156 -0.693698 -0.981323 10 1 0 -0.497645 -1.350053 -1.796785 11 1 0 1.075595 -2.443339 -0.015369 12 1 0 1.074336 2.443311 -0.013730 13 6 0 0.775261 -0.779698 1.416375 14 1 0 -0.200178 -1.182239 1.711403 15 1 0 1.486415 -1.142581 2.171436 16 6 0 0.775323 0.778552 1.416998 17 1 0 -0.199863 1.180904 1.713106 18 1 0 1.487105 1.140761 2.171787 19 8 0 -1.797559 1.148528 -0.181815 20 8 0 -1.797493 -1.148534 -0.182663 21 6 0 -2.397582 -0.000223 0.409256 22 1 0 -3.477520 -0.000192 0.208466 23 1 0 -2.212086 -0.000628 1.491479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102911 1.0217018 0.9564495 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 651.6956871900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterfreezeoptimisationTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000073 -0.005766 0.000015 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488588155 A.U. after 13 cycles NFock= 13 Conv=0.35D-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= 1.76D+02 8.68D+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= 2.92D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-01 9.83D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.62D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.87D-10 3.69D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 9.93D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.03 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967541 -0.000106461 0.000212627 2 6 -0.000699634 -0.000012520 -0.000476101 3 6 -0.000700299 0.000016153 -0.000474551 4 6 0.000967430 0.000105045 0.000213290 5 1 -0.000127264 -0.000020614 -0.000138545 6 1 -0.000127629 0.000020566 -0.000138661 7 6 0.000315538 0.000957050 0.000923701 8 1 -0.000182906 -0.000329573 -0.000423672 9 6 0.000320716 -0.000960582 0.000922287 10 1 -0.000186090 0.000330932 -0.000424945 11 1 0.000323009 -0.000068556 0.000271911 12 1 0.000326901 0.000069165 0.000273818 13 6 0.000303215 0.000062266 0.000369331 14 1 0.000258564 -0.000236496 -0.000381541 15 1 -0.000027490 -0.000001581 0.000023801 16 6 0.000302851 -0.000063496 0.000370960 17 1 0.000256095 0.000236558 -0.000386689 18 1 -0.000030272 0.000002579 0.000025731 19 8 -0.000918779 -0.000052236 -0.000485905 20 8 -0.000917778 0.000052513 -0.000485482 21 6 0.000085017 0.000000472 -0.000346810 22 1 -0.000071876 -0.000000227 0.000303526 23 1 -0.000436859 -0.000000957 0.000251919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967541 RMS 0.000415299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000552438 RMS 0.000169400 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03201 0.00074 0.00117 0.00181 0.00450 Eigenvalues --- 0.00556 0.01283 0.01369 0.01438 0.01586 Eigenvalues --- 0.01684 0.01889 0.02088 0.02164 0.02232 Eigenvalues --- 0.02572 0.02671 0.03113 0.03277 0.03687 Eigenvalues --- 0.04019 0.04177 0.04604 0.04683 0.04980 Eigenvalues --- 0.05214 0.05259 0.05736 0.05929 0.06432 Eigenvalues --- 0.06926 0.07206 0.08920 0.09301 0.11245 Eigenvalues --- 0.11867 0.12409 0.12635 0.15502 0.16446 Eigenvalues --- 0.18395 0.18765 0.23391 0.24257 0.26977 Eigenvalues --- 0.27590 0.29684 0.30284 0.30934 0.32203 Eigenvalues --- 0.32449 0.32893 0.34655 0.35311 0.35348 Eigenvalues --- 0.35482 0.35591 0.36625 0.38241 0.38423 Eigenvalues --- 0.41404 0.41861 0.44036 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56399 0.56370 -0.17321 0.17319 0.14534 D67 D56 D54 R13 D3 1 -0.14529 -0.11690 0.11685 -0.11455 -0.11109 RFO step: Lambda0=2.339261754D-07 Lambda=-1.58755157D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707392 RMS(Int)= 0.00005972 Iteration 2 RMS(Cart)= 0.00005133 RMS(Int)= 0.00003283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61982 0.00055 0.00000 0.00040 0.00040 2.62021 R2 2.65947 -0.00008 0.00000 0.00086 0.00085 2.66032 R3 2.05651 0.00002 0.00000 0.00007 0.00007 2.05659 R4 4.36223 0.00046 0.00000 0.01381 0.01384 4.37606 R5 2.05796 0.00001 0.00000 0.00009 0.00009 2.05805 R6 2.86248 0.00006 0.00000 0.00066 0.00064 2.86312 R7 2.61978 0.00055 0.00000 0.00043 0.00042 2.62020 R8 4.36364 0.00046 0.00000 0.01265 0.01268 4.37632 R9 2.05796 0.00001 0.00000 0.00008 0.00008 2.05805 R10 2.86244 0.00006 0.00000 0.00070 0.00068 2.86312 R11 2.05652 0.00002 0.00000 0.00007 0.00007 2.05659 R12 2.03536 0.00007 0.00000 0.00038 0.00038 2.03574 R13 2.62300 0.00050 0.00000 0.00203 0.00211 2.62510 R14 2.63186 0.00026 0.00000 0.00029 0.00034 2.63220 R15 2.03534 0.00007 0.00000 0.00039 0.00039 2.03573 R16 2.63178 0.00026 0.00000 0.00035 0.00041 2.63219 R17 2.07058 0.00008 0.00000 -0.00028 -0.00032 2.07026 R18 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R19 2.94467 0.00001 0.00000 -0.00010 -0.00011 2.94455 R20 4.42872 0.00044 0.00000 0.00982 0.00980 4.43852 R21 2.07057 0.00008 0.00000 -0.00028 -0.00031 2.07026 R22 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R23 4.42945 0.00044 0.00000 0.00924 0.00923 4.43868 R24 2.69180 -0.00004 0.00000 0.00007 0.00004 2.69183 R25 2.69184 -0.00005 0.00000 0.00003 0.00000 2.69184 R26 2.07576 0.00001 0.00000 -0.00083 -0.00083 2.07493 R27 2.07493 0.00013 0.00000 0.00128 0.00129 2.07622 A1 2.06739 -0.00005 0.00000 0.00003 0.00003 2.06743 A2 2.09976 0.00002 0.00000 -0.00037 -0.00038 2.09938 A3 2.09105 0.00001 0.00000 -0.00052 -0.00052 2.09053 A4 1.72503 0.00038 0.00000 0.00245 0.00246 1.72748 A5 2.08193 -0.00006 0.00000 -0.00109 -0.00111 2.08082 A6 2.09910 -0.00007 0.00000 -0.00024 -0.00025 2.09885 A7 1.73294 0.00005 0.00000 0.00620 0.00620 1.73914 A8 1.63707 -0.00018 0.00000 -0.00162 -0.00162 1.63545 A9 2.01820 0.00001 0.00000 -0.00172 -0.00172 2.01648 A10 1.72481 0.00038 0.00000 0.00263 0.00264 1.72744 A11 2.08192 -0.00006 0.00000 -0.00107 -0.00110 2.08082 A12 2.09929 -0.00007 0.00000 -0.00040 -0.00041 2.09888 A13 1.73320 0.00004 0.00000 0.00598 0.00598 1.73918 A14 1.63656 -0.00018 0.00000 -0.00120 -0.00120 1.63536 A15 2.01822 0.00001 0.00000 -0.00174 -0.00174 2.01649 A16 2.06749 -0.00005 0.00000 -0.00005 -0.00005 2.06744 A17 2.09103 0.00001 0.00000 -0.00050 -0.00051 2.09053 A18 2.09970 0.00002 0.00000 -0.00033 -0.00033 2.09937 A19 1.54493 0.00013 0.00000 -0.00067 -0.00070 1.54423 A20 1.86545 -0.00007 0.00000 -0.00112 -0.00113 1.86432 A21 1.84602 0.00038 0.00000 0.01882 0.01885 1.86487 A22 2.22629 -0.00023 0.00000 -0.00752 -0.00752 2.21877 A23 1.99535 0.00009 0.00000 -0.00071 -0.00077 1.99457 A24 1.90321 -0.00009 0.00000 -0.00081 -0.00090 1.90231 A25 1.86520 -0.00007 0.00000 -0.00091 -0.00092 1.86428 A26 1.54459 0.00013 0.00000 -0.00037 -0.00040 1.54419 A27 1.84606 0.00038 0.00000 0.01879 0.01881 1.86487 A28 2.22647 -0.00023 0.00000 -0.00767 -0.00768 2.21880 A29 1.90327 -0.00009 0.00000 -0.00087 -0.00096 1.90231 A30 1.99545 0.00009 0.00000 -0.00079 -0.00086 1.99459 A31 1.91483 -0.00001 0.00000 -0.00388 -0.00390 1.91093 A32 1.87833 -0.00002 0.00000 0.00117 0.00118 1.87952 A33 1.96736 0.00003 0.00000 0.00017 0.00017 1.96753 A34 1.84398 0.00001 0.00000 0.00028 0.00029 1.84427 A35 1.94691 -0.00001 0.00000 0.00203 0.00203 1.94894 A36 1.90702 0.00000 0.00000 0.00026 0.00025 1.90727 A37 2.15766 0.00012 0.00000 -0.00180 -0.00181 2.15586 A38 1.96740 0.00003 0.00000 0.00013 0.00014 1.96754 A39 1.91493 -0.00001 0.00000 -0.00396 -0.00398 1.91095 A40 1.87820 -0.00002 0.00000 0.00128 0.00129 1.87949 A41 1.94688 -0.00001 0.00000 0.00205 0.00206 1.94894 A42 1.90701 0.00000 0.00000 0.00027 0.00026 1.90727 A43 1.84401 0.00001 0.00000 0.00025 0.00026 1.84427 A44 2.15723 0.00012 0.00000 -0.00146 -0.00147 2.15576 A45 1.86663 -0.00002 0.00000 -0.00100 -0.00115 1.86548 A46 1.86662 -0.00002 0.00000 -0.00099 -0.00114 1.86548 A47 1.87573 0.00019 0.00000 -0.00128 -0.00146 1.87428 A48 1.91587 0.00000 0.00000 0.00024 0.00026 1.91613 A49 1.91572 -0.00009 0.00000 0.00219 0.00228 1.91800 A50 1.91584 0.00000 0.00000 0.00026 0.00028 1.91613 A51 1.91569 -0.00009 0.00000 0.00221 0.00230 1.91799 A52 1.92438 0.00000 0.00000 -0.00354 -0.00358 1.92079 A53 1.05676 -0.00011 0.00000 -0.00054 -0.00054 1.05622 A54 1.81080 0.00005 0.00000 0.01257 0.01254 1.82335 A55 1.81114 0.00005 0.00000 0.01229 0.01226 1.82340 D1 -1.13934 0.00015 0.00000 0.00059 0.00058 -1.13876 D2 -2.98821 -0.00012 0.00000 -0.00799 -0.00798 -2.99620 D3 0.60059 0.00016 0.00000 0.00012 0.00012 0.60071 D4 1.76355 0.00002 0.00000 -0.00351 -0.00351 1.76003 D5 -0.08532 -0.00026 0.00000 -0.01208 -0.01208 -0.09740 D6 -2.77970 0.00003 0.00000 -0.00398 -0.00398 -2.78368 D7 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D8 2.90419 -0.00013 0.00000 -0.00412 -0.00412 2.90007 D9 -2.90415 0.00013 0.00000 0.00409 0.00409 -2.90006 D10 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00001 D11 -1.26421 0.00012 0.00000 0.00762 0.00763 -1.25658 D12 0.98732 -0.00009 0.00000 -0.00088 -0.00088 0.98644 D13 3.01378 -0.00005 0.00000 0.00664 0.00664 3.02043 D14 0.86171 0.00018 0.00000 0.00895 0.00897 0.87068 D15 3.11324 -0.00003 0.00000 0.00045 0.00046 3.11370 D16 -1.14348 0.00001 0.00000 0.00797 0.00798 -1.13550 D17 2.89950 0.00016 0.00000 0.00781 0.00782 2.90732 D18 -1.13215 -0.00005 0.00000 -0.00069 -0.00069 -1.13284 D19 0.89431 -0.00001 0.00000 0.00683 0.00683 0.90114 D20 -0.56920 -0.00017 0.00000 0.00013 0.00013 -0.56907 D21 -2.75026 -0.00017 0.00000 0.00037 0.00037 -2.74990 D22 1.53472 -0.00017 0.00000 0.00141 0.00141 1.53613 D23 1.22033 0.00015 0.00000 0.00197 0.00198 1.22231 D24 -0.96073 0.00016 0.00000 0.00220 0.00221 -0.95852 D25 -2.95893 0.00016 0.00000 0.00324 0.00325 -2.95568 D26 3.00403 0.00012 0.00000 0.00782 0.00782 3.01185 D27 0.82297 0.00012 0.00000 0.00805 0.00805 0.83103 D28 -1.17523 0.00012 0.00000 0.00909 0.00909 -1.16614 D29 1.13903 -0.00015 0.00000 -0.00033 -0.00033 1.13870 D30 -1.76398 -0.00002 0.00000 0.00387 0.00387 -1.76011 D31 2.98807 0.00012 0.00000 0.00809 0.00809 2.99616 D32 0.08506 0.00026 0.00000 0.01229 0.01229 0.09735 D33 -0.60022 -0.00016 0.00000 -0.00043 -0.00043 -0.60065 D34 2.77995 -0.00003 0.00000 0.00377 0.00377 2.78372 D35 -0.98710 0.00009 0.00000 0.00069 0.00069 -0.98641 D36 1.26445 -0.00012 0.00000 -0.00782 -0.00783 1.25662 D37 -3.01354 0.00005 0.00000 -0.00684 -0.00685 -3.02039 D38 -3.11302 0.00003 0.00000 -0.00065 -0.00065 -3.11367 D39 -0.86147 -0.00018 0.00000 -0.00915 -0.00917 -0.87064 D40 1.14372 -0.00001 0.00000 -0.00817 -0.00818 1.13554 D41 1.13242 0.00005 0.00000 0.00046 0.00046 1.13288 D42 -2.89921 -0.00016 0.00000 -0.00805 -0.00806 -2.90728 D43 -0.89402 0.00001 0.00000 -0.00707 -0.00708 -0.90110 D44 2.74915 0.00017 0.00000 0.00054 0.00054 2.74969 D45 -1.53585 0.00017 0.00000 -0.00049 -0.00048 -1.53633 D46 0.56815 0.00017 0.00000 0.00073 0.00073 0.56888 D47 0.96015 -0.00016 0.00000 -0.00173 -0.00174 0.95841 D48 2.95833 -0.00016 0.00000 -0.00276 -0.00276 2.95557 D49 -1.22085 -0.00015 0.00000 -0.00154 -0.00155 -1.22240 D50 -0.82360 -0.00012 0.00000 -0.00754 -0.00754 -0.83114 D51 1.17459 -0.00012 0.00000 -0.00856 -0.00856 1.16603 D52 -3.00459 -0.00011 0.00000 -0.00735 -0.00735 -3.01194 D53 -0.00007 0.00000 0.00000 0.00007 0.00007 -0.00001 D54 -1.77089 -0.00001 0.00000 0.00491 0.00492 -1.76597 D55 1.98789 0.00036 0.00000 0.02104 0.02104 2.00894 D56 1.77132 0.00001 0.00000 -0.00528 -0.00529 1.76603 D57 0.00051 0.00000 0.00000 -0.00044 -0.00044 0.00007 D58 -2.52389 0.00037 0.00000 0.01569 0.01569 -2.50821 D59 -1.98809 -0.00036 0.00000 -0.02087 -0.02088 -2.00897 D60 2.52428 -0.00037 0.00000 -0.01603 -0.01602 2.50825 D61 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D62 -1.92263 0.00007 0.00000 0.01269 0.01264 -1.91000 D63 2.69144 -0.00029 0.00000 0.00461 0.00458 2.69602 D64 0.07801 0.00014 0.00000 0.02060 0.02060 0.09861 D65 1.92259 -0.00007 0.00000 -0.01266 -0.01261 1.90999 D66 -0.07781 -0.00014 0.00000 -0.02076 -0.02077 -0.09858 D67 -2.69182 0.00029 0.00000 -0.00429 -0.00426 -2.69607 D68 -1.77387 -0.00012 0.00000 0.00123 0.00125 -1.77262 D69 2.48923 -0.00011 0.00000 0.00159 0.00161 2.49083 D70 0.41887 -0.00011 0.00000 0.00003 0.00005 0.41892 D71 0.00064 0.00000 0.00000 -0.00052 -0.00052 0.00012 D72 2.16417 -0.00001 0.00000 -0.00408 -0.00410 2.16007 D73 -2.08669 0.00000 0.00000 -0.00240 -0.00241 -2.08910 D74 -2.16275 0.00000 0.00000 0.00293 0.00294 -2.15981 D75 0.00078 0.00000 0.00000 -0.00063 -0.00063 0.00014 D76 2.03310 0.00001 0.00000 0.00105 0.00105 2.03415 D77 2.08812 0.00000 0.00000 0.00123 0.00124 2.08937 D78 -2.03153 -0.00001 0.00000 -0.00232 -0.00233 -2.03386 D79 0.00079 0.00000 0.00000 -0.00065 -0.00065 0.00015 D80 -0.45377 0.00013 0.00000 0.00072 0.00071 -0.45306 D81 1.26076 0.00015 0.00000 0.00816 0.00816 1.26892 D82 1.77292 0.00013 0.00000 -0.00046 -0.00048 1.77245 D83 -0.41992 0.00011 0.00000 0.00083 0.00082 -0.41911 D84 -2.49027 0.00011 0.00000 -0.00074 -0.00075 -2.49102 D85 0.45422 -0.00013 0.00000 -0.00109 -0.00108 0.45314 D86 -1.25974 -0.00015 0.00000 -0.00901 -0.00900 -1.26875 D87 -0.12474 -0.00024 0.00000 -0.03310 -0.03312 -0.15786 D88 -2.20757 -0.00035 0.00000 -0.03279 -0.03275 -2.24032 D89 1.95783 -0.00029 0.00000 -0.02996 -0.02993 1.92790 D90 0.12466 0.00024 0.00000 0.03316 0.03318 0.15785 D91 2.20751 0.00035 0.00000 0.03284 0.03280 2.24031 D92 -1.95791 0.00029 0.00000 0.03003 0.03000 -1.92791 D93 -1.57469 -0.00001 0.00000 -0.00208 -0.00208 -1.57676 D94 -0.48325 -0.00011 0.00000 0.00106 0.00116 -0.48209 D95 0.48320 0.00011 0.00000 -0.00101 -0.00111 0.48210 D96 1.57464 0.00001 0.00000 0.00213 0.00212 1.57676 D97 2.59583 0.00005 0.00000 -0.00153 -0.00157 2.59426 D98 -2.59592 -0.00005 0.00000 0.00161 0.00166 -2.59426 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.036406 0.001800 NO RMS Displacement 0.007062 0.001200 NO Predicted change in Energy=-8.025502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118434 0.704564 -0.656614 2 6 0 1.175906 1.364624 0.117014 3 6 0 1.176419 -1.364468 0.115542 4 6 0 2.118691 -0.703215 -0.657371 5 1 0 2.684051 1.245574 -1.412774 6 1 0 2.684518 -1.243203 -1.414106 7 6 0 -0.739961 0.694992 -0.998143 8 1 0 -0.460330 1.345693 -1.809866 9 6 0 -0.739775 -0.694152 -0.998924 10 1 0 -0.459920 -1.343889 -1.811340 11 1 0 1.074286 -2.444587 0.020751 12 1 0 1.073391 2.444811 0.023418 13 6 0 0.728929 -0.779819 1.439725 14 1 0 -0.254083 -1.184566 1.704408 15 1 0 1.417937 -1.142973 2.214928 16 6 0 0.728726 0.778371 1.440595 17 1 0 -0.254354 1.182562 1.705873 18 1 0 1.417752 1.140835 2.216104 19 8 0 -1.822802 1.147773 -0.248064 20 8 0 -1.822470 -1.148076 -0.249338 21 6 0 -2.430801 -0.000561 0.335668 22 1 0 -3.507621 -0.000598 0.121015 23 1 0 -2.263099 -0.001143 1.421481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386556 0.000000 3 C 2.400939 2.729092 0.000000 4 C 1.407779 2.400931 1.386552 0.000000 5 H 1.088298 2.151494 3.379500 2.165189 0.000000 6 H 2.165188 3.379496 2.151485 1.088299 2.488777 7 C 2.878742 2.315714 3.025588 3.200469 3.492695 8 H 2.896733 2.527943 3.705552 3.489645 3.170937 9 C 3.200459 3.025510 2.315849 2.878814 3.956816 10 H 3.489621 3.705471 2.528023 2.896782 4.092521 11 H 3.386181 3.811782 1.089071 2.140796 4.273596 12 H 2.140799 1.089071 3.811786 3.386177 2.468814 13 C 2.920402 2.558903 1.515098 2.516966 4.007676 14 H 3.843445 3.326117 2.145507 3.382271 4.924940 15 H 3.485662 3.278394 2.124809 2.989071 4.524204 16 C 2.516946 1.515100 2.558897 2.920370 3.490457 17 H 3.382299 2.145522 3.326203 3.843491 4.285342 18 H 2.988945 2.124795 3.278284 3.485498 3.844898 19 O 3.987065 3.028623 3.929236 4.373679 4.655947 20 O 4.373657 3.929139 3.028746 3.987123 5.233725 21 C 4.709285 3.862625 3.862737 4.709324 5.547217 22 H 5.723151 4.878450 4.878566 5.723194 6.499405 23 H 4.900441 3.923481 3.923572 4.900471 5.836231 6 7 8 9 10 6 H 0.000000 7 C 3.956852 0.000000 8 H 4.092563 1.077265 0.000000 9 C 3.492794 1.389144 2.212845 0.000000 10 H 3.171028 2.212859 2.689582 1.077264 0.000000 11 H 2.468802 3.766510 4.480227 2.719297 2.630947 12 H 4.273599 2.719136 2.630835 3.766410 4.480137 13 C 3.490473 3.205605 4.061032 2.848058 3.507272 14 H 4.285317 3.327551 4.335305 2.790055 3.525371 15 H 3.845018 4.284678 5.091199 3.896922 4.447196 16 C 4.007642 2.848059 3.507308 3.205631 4.061028 17 H 4.924994 2.790205 3.525544 3.327704 4.335435 18 H 4.524020 3.896908 4.447201 4.284683 5.091150 19 O 5.233770 1.392901 2.082001 2.264824 3.241861 20 O 4.656036 2.264825 3.241844 1.392894 2.082003 21 C 5.547283 2.263136 3.209123 2.263133 3.209135 22 H 6.499481 3.065339 3.850556 3.065331 3.850573 23 H 5.836281 2.942640 3.937708 2.942641 3.937709 11 12 13 14 15 11 H 0.000000 12 H 4.889399 0.000000 13 C 2.214545 3.538760 0.000000 14 H 2.487352 4.214296 1.095532 0.000000 15 H 2.574240 4.218249 1.098887 1.748717 0.000000 16 C 3.538761 2.214545 1.558190 2.211025 2.183155 17 H 4.214396 2.487335 2.211023 2.367128 2.909262 18 H 4.218151 2.574260 2.183152 2.909356 2.283808 19 O 4.622818 3.184956 3.616017 3.422402 4.670786 20 O 3.185136 4.622688 3.081913 2.505653 4.070979 21 C 4.284633 4.284472 3.436580 2.830799 4.432777 22 H 5.193940 5.193767 4.504946 3.807154 5.472715 23 H 4.366990 4.366856 3.091747 2.348762 3.934890 16 17 18 19 20 16 C 0.000000 17 H 1.095532 0.000000 18 H 1.098887 1.748719 0.000000 19 O 3.081936 2.505815 4.071041 0.000000 20 O 3.616031 3.422530 4.670821 2.295850 0.000000 21 C 3.436599 2.830930 4.432853 1.424457 1.424461 22 H 4.504967 3.807281 5.472803 2.072098 2.072101 23 H 3.091767 2.348849 3.934997 2.073946 2.073945 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098688 1.800013 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109902 0.703971 -0.725952 2 6 0 1.193910 1.364542 0.078500 3 6 0 1.194044 -1.364550 0.078368 4 6 0 2.109964 -0.703808 -0.726017 5 1 0 2.649925 1.244531 -1.500912 6 1 0 2.650046 -1.244246 -1.501022 7 6 0 -0.758335 0.694623 -0.971490 8 1 0 -0.505986 1.344886 -1.792452 9 6 0 -0.758342 -0.694521 -0.971586 10 1 0 -0.505950 -1.344696 -1.792602 11 1 0 1.088661 -2.444702 -0.012409 12 1 0 1.088446 2.444697 -0.012145 13 6 0 0.791254 -0.779187 1.416514 14 1 0 -0.182384 -1.183668 1.714194 15 1 0 1.505810 -1.142054 2.168371 16 6 0 0.791269 0.779003 1.416615 17 1 0 -0.182321 1.183460 1.714490 18 1 0 1.505941 1.141754 2.168417 19 8 0 -1.815375 1.147924 -0.185769 20 8 0 -1.815363 -1.147926 -0.185911 21 6 0 -2.403608 -0.000039 0.418583 22 1 0 -3.487017 -0.000034 0.240139 23 1 0 -2.199610 -0.000109 1.498166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101346 1.0129999 0.9488845 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5670569751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterfreezeoptimisationTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000159 -0.002028 0.000030 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668907 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.06D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.71D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.27 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002175 0.000014557 0.000002302 2 6 0.000027373 0.000008425 0.000000539 3 6 0.000026115 -0.000007259 0.000000867 4 6 0.000001895 -0.000014828 0.000002136 5 1 -0.000001055 -0.000000277 -0.000001478 6 1 -0.000001145 0.000000314 -0.000001511 7 6 -0.000023061 -0.000014812 0.000003411 8 1 0.000004780 -0.000004214 -0.000002729 9 6 -0.000023408 0.000014772 0.000003390 10 1 0.000005067 0.000004261 -0.000002576 11 1 0.000001529 -0.000000613 0.000004566 12 1 0.000001772 0.000000700 0.000004674 13 6 0.000012500 0.000003831 0.000009434 14 1 0.000001062 -0.000003414 0.000007389 15 1 0.000002961 -0.000001433 -0.000002642 16 6 0.000012273 -0.000004272 0.000010306 17 1 0.000000829 0.000002941 0.000006200 18 1 0.000002616 0.000001648 -0.000002393 19 8 -0.000024861 0.000001612 0.000010424 20 8 -0.000025038 -0.000001748 0.000010475 21 6 -0.000019914 -0.000000203 -0.000036576 22 1 0.000000400 -0.000000107 -0.000004852 23 1 0.000015138 0.000000117 -0.000021355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036576 RMS 0.000010965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034563 RMS 0.000006357 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03185 0.00088 0.00111 0.00177 0.00431 Eigenvalues --- 0.00510 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02138 0.02234 Eigenvalues --- 0.02573 0.02660 0.03099 0.03272 0.03676 Eigenvalues --- 0.03991 0.04145 0.04596 0.04651 0.04938 Eigenvalues --- 0.05187 0.05246 0.05743 0.05913 0.06426 Eigenvalues --- 0.06815 0.07163 0.08899 0.09285 0.11252 Eigenvalues --- 0.11861 0.12443 0.12617 0.15479 0.16311 Eigenvalues --- 0.18365 0.18743 0.23370 0.24271 0.26918 Eigenvalues --- 0.27589 0.29673 0.30154 0.30789 0.32285 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38196 0.38373 Eigenvalues --- 0.41343 0.41750 0.43952 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56535 0.56529 -0.16972 0.16971 0.14497 D67 D56 D54 R13 D3 1 -0.14496 -0.11837 0.11836 -0.11428 -0.11058 RFO step: Lambda0=4.966142913D-08 Lambda=-2.48082022D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045391 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 0.00000 0.00000 0.00008 0.00008 2.62029 R2 2.66032 0.00001 0.00000 -0.00004 -0.00004 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37606 0.00003 0.00000 -0.00017 -0.00017 4.37590 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R7 2.62020 0.00000 0.00000 0.00009 0.00009 2.62029 R8 4.37632 0.00003 0.00000 -0.00042 -0.00042 4.37590 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00001 0.00001 2.03574 R13 2.62510 0.00000 0.00000 0.00015 0.00015 2.62525 R14 2.63220 0.00001 0.00000 0.00000 0.00000 2.63220 R15 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R16 2.63219 0.00001 0.00000 0.00001 0.00001 2.63220 R17 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R20 4.43852 0.00001 0.00000 0.00261 0.00261 4.44113 R21 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.43868 0.00001 0.00000 0.00245 0.00245 4.44113 R24 2.69183 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R25 2.69184 -0.00002 0.00000 -0.00005 -0.00005 2.69179 R26 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R27 2.07622 0.00001 0.00000 -0.00004 -0.00004 2.07618 A1 2.06743 0.00000 0.00000 -0.00002 -0.00002 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A4 1.72748 0.00000 0.00000 -0.00015 -0.00015 1.72734 A5 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09885 0.00000 0.00000 -0.00007 -0.00007 2.09878 A7 1.73914 0.00000 0.00000 0.00010 0.00010 1.73924 A8 1.63545 0.00000 0.00000 0.00033 0.00033 1.63579 A9 2.01648 0.00000 0.00000 -0.00005 -0.00005 2.01644 A10 1.72744 0.00000 0.00000 -0.00011 -0.00011 1.72734 A11 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A12 2.09888 0.00000 0.00000 -0.00011 -0.00011 2.09878 A13 1.73918 0.00000 0.00000 0.00006 0.00006 1.73924 A14 1.63536 0.00000 0.00000 0.00042 0.00042 1.63578 A15 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A16 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A17 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A18 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A19 1.54423 0.00000 0.00000 -0.00009 -0.00009 1.54413 A20 1.86432 0.00000 0.00000 -0.00003 -0.00003 1.86430 A21 1.86487 0.00001 0.00000 0.00071 0.00071 1.86557 A22 2.21877 0.00000 0.00000 -0.00024 -0.00024 2.21853 A23 1.99457 0.00000 0.00000 -0.00005 -0.00005 1.99452 A24 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A25 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A26 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54413 A27 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A28 2.21880 0.00000 0.00000 -0.00026 -0.00026 2.21853 A29 1.90231 0.00000 0.00000 -0.00004 -0.00004 1.90228 A30 1.99459 0.00000 0.00000 -0.00007 -0.00007 1.99452 A31 1.91093 0.00000 0.00000 0.00007 0.00007 1.91100 A32 1.87952 0.00000 0.00000 -0.00005 -0.00005 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84427 0.00000 0.00000 0.00001 0.00001 1.84427 A35 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A36 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15586 0.00000 0.00000 -0.00018 -0.00018 2.15568 A38 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A39 1.91095 0.00000 0.00000 0.00005 0.00005 1.91100 A40 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87947 A41 1.94894 0.00000 0.00000 -0.00001 -0.00001 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15576 0.00000 0.00000 -0.00009 -0.00009 2.15567 A45 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A46 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A47 1.87428 0.00002 0.00000 0.00004 0.00004 1.87432 A48 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A49 1.91800 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A50 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A51 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A52 1.92079 0.00001 0.00000 0.00012 0.00012 1.92092 A53 1.05622 0.00000 0.00000 -0.00068 -0.00068 1.05554 A54 1.82335 0.00002 0.00000 0.00065 0.00065 1.82399 A55 1.82340 0.00002 0.00000 0.00059 0.00059 1.82399 D1 -1.13876 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D2 -2.99620 0.00000 0.00000 -0.00010 -0.00010 -2.99630 D3 0.60071 0.00000 0.00000 0.00021 0.00021 0.60093 D4 1.76003 0.00000 0.00000 -0.00011 -0.00011 1.75993 D5 -0.09740 0.00000 0.00000 -0.00013 -0.00013 -0.09754 D6 -2.78368 0.00000 0.00000 0.00018 0.00018 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90007 0.00000 0.00000 -0.00005 -0.00005 2.90002 D9 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.25658 0.00000 0.00000 0.00037 0.00037 -1.25622 D12 0.98644 0.00000 0.00000 0.00007 0.00007 0.98652 D13 3.02043 0.00000 0.00000 0.00037 0.00037 3.02080 D14 0.87068 0.00000 0.00000 0.00035 0.00035 0.87103 D15 3.11370 0.00000 0.00000 0.00006 0.00005 3.11376 D16 -1.13550 0.00000 0.00000 0.00036 0.00036 -1.13514 D17 2.90732 0.00000 0.00000 0.00039 0.00039 2.90771 D18 -1.13284 0.00000 0.00000 0.00010 0.00010 -1.13274 D19 0.90114 0.00000 0.00000 0.00040 0.00040 0.90154 D20 -0.56907 0.00000 0.00000 -0.00014 -0.00014 -0.56921 D21 -2.74990 0.00000 0.00000 -0.00014 -0.00014 -2.75004 D22 1.53613 0.00000 0.00000 -0.00015 -0.00015 1.53597 D23 1.22231 0.00000 0.00000 -0.00012 -0.00012 1.22219 D24 -0.95852 0.00000 0.00000 -0.00012 -0.00012 -0.95864 D25 -2.95568 0.00000 0.00000 -0.00014 -0.00014 -2.95582 D26 3.01185 0.00000 0.00000 0.00015 0.00015 3.01200 D27 0.83103 0.00000 0.00000 0.00015 0.00015 0.83118 D28 -1.16614 0.00000 0.00000 0.00014 0.00014 -1.16600 D29 1.13870 0.00000 0.00000 0.00013 0.00013 1.13883 D30 -1.76011 0.00000 0.00000 0.00018 0.00018 -1.75993 D31 2.99616 0.00000 0.00000 0.00013 0.00013 2.99630 D32 0.09735 0.00000 0.00000 0.00019 0.00019 0.09754 D33 -0.60065 0.00000 0.00000 -0.00028 -0.00028 -0.60092 D34 2.78372 0.00000 0.00000 -0.00022 -0.00022 2.78350 D35 -0.98641 0.00000 0.00000 -0.00010 -0.00010 -0.98652 D36 1.25662 0.00000 0.00000 -0.00040 -0.00040 1.25622 D37 -3.02039 0.00000 0.00000 -0.00041 -0.00041 -3.02080 D38 -3.11367 0.00000 0.00000 -0.00008 -0.00008 -3.11376 D39 -0.87064 0.00000 0.00000 -0.00038 -0.00038 -0.87102 D40 1.13554 0.00000 0.00000 -0.00039 -0.00039 1.13514 D41 1.13288 0.00000 0.00000 -0.00014 -0.00014 1.13274 D42 -2.90728 0.00000 0.00000 -0.00043 -0.00043 -2.90771 D43 -0.90110 0.00000 0.00000 -0.00045 -0.00045 -0.90154 D44 2.74969 0.00000 0.00000 0.00034 0.00034 2.75003 D45 -1.53633 0.00000 0.00000 0.00036 0.00036 -1.53598 D46 0.56888 0.00000 0.00000 0.00033 0.00033 0.56921 D47 0.95841 0.00000 0.00000 0.00023 0.00023 0.95864 D48 2.95557 0.00000 0.00000 0.00025 0.00025 2.95582 D49 -1.22240 0.00000 0.00000 0.00021 0.00021 -1.22219 D50 -0.83114 0.00000 0.00000 -0.00004 -0.00004 -0.83118 D51 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D52 -3.01194 0.00000 0.00000 -0.00006 -0.00006 -3.01200 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -1.76597 0.00001 0.00000 0.00019 0.00019 -1.76578 D55 2.00894 0.00001 0.00000 0.00082 0.00082 2.00976 D56 1.76603 -0.00001 0.00000 -0.00025 -0.00025 1.76578 D57 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D58 -2.50821 0.00000 0.00000 0.00056 0.00056 -2.50765 D59 -2.00897 -0.00001 0.00000 -0.00079 -0.00079 -2.00976 D60 2.50825 0.00000 0.00000 -0.00061 -0.00061 2.50765 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 -1.91000 -0.00001 0.00000 0.00000 0.00000 -1.91000 D63 2.69602 -0.00001 0.00000 -0.00022 -0.00022 2.69580 D64 0.09861 0.00000 0.00000 0.00032 0.00032 0.09893 D65 1.90999 0.00001 0.00000 0.00001 0.00001 1.91000 D66 -0.09858 0.00000 0.00000 -0.00035 -0.00035 -0.09893 D67 -2.69607 0.00001 0.00000 0.00027 0.00027 -2.69581 D68 -1.77262 0.00001 0.00000 0.00137 0.00137 -1.77124 D69 2.49083 0.00001 0.00000 0.00140 0.00140 2.49223 D70 0.41892 0.00000 0.00000 0.00139 0.00139 0.42031 D71 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D72 2.16007 -0.00001 0.00000 -0.00008 -0.00008 2.15999 D73 -2.08910 0.00000 0.00000 -0.00008 -0.00008 -2.08918 D74 -2.15981 0.00000 0.00000 -0.00018 -0.00018 -2.15999 D75 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D76 2.03415 0.00000 0.00000 -0.00014 -0.00014 2.03401 D77 2.08937 0.00000 0.00000 -0.00018 -0.00018 2.08918 D78 -2.03386 0.00000 0.00000 -0.00014 -0.00014 -2.03401 D79 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00000 D80 -0.45306 0.00000 0.00000 -0.00137 -0.00137 -0.45443 D81 1.26892 0.00001 0.00000 -0.00114 -0.00114 1.26778 D82 1.77245 -0.00001 0.00000 -0.00121 -0.00121 1.77124 D83 -0.41911 0.00000 0.00000 -0.00121 -0.00121 -0.42032 D84 -2.49102 -0.00001 0.00000 -0.00121 -0.00121 -2.49223 D85 0.45314 0.00000 0.00000 0.00129 0.00129 0.45443 D86 -1.26875 -0.00001 0.00000 0.00097 0.00097 -1.26778 D87 -0.15786 0.00000 0.00000 -0.00054 -0.00054 -0.15840 D88 -2.24032 0.00000 0.00000 -0.00061 -0.00061 -2.24093 D89 1.92790 -0.00001 0.00000 -0.00071 -0.00071 1.92719 D90 0.15785 0.00000 0.00000 0.00055 0.00055 0.15840 D91 2.24031 0.00000 0.00000 0.00062 0.00062 2.24093 D92 -1.92791 0.00001 0.00000 0.00072 0.00072 -1.92719 D93 -1.57676 0.00000 0.00000 0.00030 0.00030 -1.57647 D94 -0.48209 0.00000 0.00000 -0.00022 -0.00022 -0.48231 D95 0.48210 0.00000 0.00000 0.00022 0.00022 0.48231 D96 1.57676 0.00000 0.00000 -0.00030 -0.00030 1.57647 D97 2.59426 0.00000 0.00000 0.00026 0.00026 2.59452 D98 -2.59426 0.00000 0.00000 -0.00025 -0.00025 -2.59452 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001880 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-9.921026D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118260 0.704542 -0.656702 2 6 0 1.175875 1.364617 0.117166 3 6 0 1.176294 -1.364436 0.115654 4 6 0 2.118475 -0.703215 -0.657482 5 1 0 2.683706 1.245555 -1.412990 6 1 0 2.684087 -1.243215 -1.414369 7 6 0 -0.739962 0.695027 -0.997881 8 1 0 -0.460113 1.345527 -1.809697 9 6 0 -0.739751 -0.694194 -0.998652 10 1 0 -0.459703 -1.343708 -1.811188 11 1 0 1.074175 -2.444566 0.020976 12 1 0 1.073425 2.444820 0.023686 13 6 0 0.729466 -0.779803 1.440094 14 1 0 -0.253404 -1.184558 1.705356 15 1 0 1.418931 -1.142948 2.214896 16 6 0 0.729228 0.778379 1.440958 17 1 0 -0.253765 1.182540 1.706671 18 1 0 1.418585 1.140875 2.216160 19 8 0 -1.823392 1.147759 -0.248623 20 8 0 -1.823043 -1.148087 -0.249896 21 6 0 -2.431482 -0.000580 0.334953 22 1 0 -3.508258 -0.000625 0.120141 23 1 0 -2.263810 -0.001157 1.420751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400938 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379511 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878529 2.315624 3.025457 3.200253 3.492406 8 H 2.896250 2.527771 3.705227 3.489134 3.170326 9 C 3.200253 3.025455 2.315628 2.878531 3.956559 10 H 3.489134 3.705224 2.527773 2.896251 4.091926 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811755 3.386184 2.468862 13 C 2.920374 2.558898 1.515122 2.516951 4.007645 14 H 3.843541 3.326181 2.145588 3.382382 4.925053 15 H 3.485449 3.278327 2.124793 2.988860 4.523953 16 C 2.516950 1.515122 2.558898 2.920373 3.490452 17 H 3.382383 2.145588 3.326183 3.843542 4.285439 18 H 2.988857 2.124793 3.278325 3.485446 3.844765 19 O 3.987429 3.029263 3.929624 4.373967 4.656098 20 O 4.373967 3.929621 3.029266 3.987430 5.233841 21 C 4.709641 3.863187 3.863191 4.709642 5.547369 22 H 5.723500 4.879037 4.879040 5.723501 6.499529 23 H 4.900649 3.923787 3.923790 4.900650 5.836291 6 7 8 9 10 6 H 0.000000 7 C 3.956559 0.000000 8 H 4.091927 1.077270 0.000000 9 C 3.492409 1.389221 2.212793 0.000000 10 H 3.170328 2.212793 2.689235 1.077269 0.000000 11 H 2.468862 3.766459 4.479979 2.719149 2.630873 12 H 4.273622 2.719145 2.630870 3.766456 4.479976 13 C 3.490452 3.205943 4.061191 2.848405 3.507556 14 H 4.285439 3.328224 4.335857 2.790815 3.526183 15 H 3.844768 4.284964 5.091234 3.897202 4.447350 16 C 4.007644 2.848405 3.507556 3.205943 4.061190 17 H 4.925054 2.790817 3.526186 3.328226 4.335859 18 H 4.523950 3.897201 4.447350 4.284964 5.091233 19 O 5.233842 1.392902 2.081969 2.264865 3.241707 20 O 4.656100 2.264865 3.241707 1.392901 2.081969 21 C 5.547370 2.263085 3.209022 2.263085 3.209022 22 H 6.499530 3.065513 3.850661 3.065512 3.850661 23 H 5.836292 2.942204 3.937343 2.942204 3.937343 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214533 3.538745 0.000000 14 H 2.487413 4.214366 1.095548 0.000000 15 H 2.574170 4.218158 1.098888 1.748734 0.000000 16 C 3.538745 2.214533 1.558183 2.211017 2.183155 17 H 4.214368 2.487412 2.211017 2.367099 2.909313 18 H 4.218156 2.574170 2.183155 2.909314 2.283823 19 O 4.623135 3.185603 3.617229 3.423828 4.672144 20 O 3.185608 4.623132 3.083342 2.507609 4.072545 21 C 4.285006 4.285002 3.438039 2.832636 4.434509 22 H 5.194360 5.194355 4.506407 3.809026 5.474495 23 H 4.367123 4.367119 3.092954 2.350143 3.936615 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748734 0.000000 19 O 3.083342 2.507611 4.072545 0.000000 20 O 3.617229 3.423830 4.672144 2.295847 0.000000 21 C 3.438039 2.832638 4.434510 1.424436 1.424436 22 H 4.506406 3.809027 5.474496 2.072088 2.072088 23 H 3.092954 2.350143 3.936617 2.073833 2.073833 21 22 23 21 C 0.000000 22 H 1.097995 0.000000 23 H 1.098668 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109608 0.703881 -0.726710 2 6 0 1.194038 1.364527 0.078236 3 6 0 1.194042 -1.364527 0.078233 4 6 0 2.109610 -0.703876 -0.726712 5 1 0 2.649211 1.244389 -1.502000 6 1 0 2.649214 -1.244381 -1.502004 7 6 0 -0.758523 0.694612 -0.970970 8 1 0 -0.506218 1.344620 -1.792153 9 6 0 -0.758523 -0.694609 -0.970972 10 1 0 -0.506217 -1.344615 -1.792157 11 1 0 1.088633 -2.444694 -0.012333 12 1 0 1.088627 2.444694 -0.012326 13 6 0 0.792365 -0.779094 1.416708 14 1 0 -0.181020 -1.183553 1.715303 15 1 0 1.507606 -1.141915 2.167938 16 6 0 0.792365 0.779089 1.416711 17 1 0 -0.181020 1.183547 1.715309 18 1 0 1.507607 1.141908 2.167939 19 8 0 -1.815918 1.147923 -0.185731 20 8 0 -1.815918 -1.147923 -0.185735 21 6 0 -2.404065 -0.000001 0.418728 22 1 0 -3.487494 -0.000001 0.240476 23 1 0 -2.199748 -0.000003 1.498230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100381 1.0127353 0.9486821 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320995037 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterfreezeoptimisationTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000139 0.000006 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000032 0.000000113 0.000000391 2 6 0.000000316 -0.000000028 0.000000302 3 6 0.000000139 0.000000064 0.000000335 4 6 0.000000150 -0.000000005 0.000000304 5 1 0.000000242 -0.000000020 0.000000430 6 1 0.000000248 -0.000000023 0.000000424 7 6 -0.000000002 -0.000000065 -0.000000184 8 1 0.000000316 -0.000000046 -0.000000055 9 6 0.000000149 0.000000252 -0.000000206 10 1 0.000000337 -0.000000043 -0.000000119 11 1 0.000000012 -0.000000052 0.000000162 12 1 0.000000012 -0.000000038 0.000000157 13 6 -0.000000192 0.000000074 0.000000040 14 1 -0.000000246 -0.000000067 -0.000000085 15 1 -0.000000341 -0.000000019 0.000000212 16 6 -0.000000216 -0.000000042 -0.000000054 17 1 -0.000000221 0.000000022 -0.000000080 18 1 -0.000000357 0.000000007 0.000000209 19 8 0.000000215 0.000000018 -0.000000413 20 8 0.000000059 -0.000000157 -0.000000328 21 6 -0.000000326 0.000000092 -0.000000477 22 1 -0.000000011 -0.000000018 -0.000000606 23 1 -0.000000251 -0.000000021 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000606 RMS 0.000000221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000167 RMS 0.000000033 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30785 0.32287 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41332 0.41742 0.43946 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56538 0.56537 -0.16959 0.16959 0.14496 D67 D56 D54 R13 D3 1 -0.14496 -0.11839 0.11839 -0.11435 -0.11054 RFO step: Lambda0=1.679288653D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37590 0.00000 0.00000 0.00000 0.00000 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37590 0.00000 0.00000 -0.00001 -0.00001 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44113 0.00000 0.00000 0.00004 0.00004 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44113 0.00000 0.00000 0.00003 0.00003 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A7 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A8 1.63579 0.00000 0.00000 0.00000 0.00000 1.63578 A9 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A10 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A13 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A14 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A15 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54413 0.00000 0.00000 0.00000 0.00000 1.54414 A20 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A21 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A22 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A25 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A26 1.54413 0.00000 0.00000 0.00000 0.00000 1.54414 A27 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A28 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A29 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A32 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A40 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15567 0.00000 0.00000 0.00000 0.00000 2.15568 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05554 0.00000 0.00000 -0.00001 -0.00001 1.05553 A54 1.82399 0.00000 0.00000 -0.00001 -0.00001 1.82398 A55 1.82399 0.00000 0.00000 -0.00001 -0.00001 1.82398 D1 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D2 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D4 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D5 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25621 D12 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87103 0.00000 0.00000 0.00000 0.00000 0.87103 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D17 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D18 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D19 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D21 -2.75004 0.00000 0.00000 0.00000 0.00000 -2.75003 D22 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D23 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D24 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D25 -2.95582 0.00000 0.00000 0.00000 0.00000 -2.95582 D26 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D27 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D28 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D29 1.13883 0.00000 0.00000 0.00000 0.00000 1.13883 D30 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D31 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D32 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D33 -0.60092 0.00000 0.00000 0.00000 0.00000 -0.60093 D34 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D35 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D36 1.25622 0.00000 0.00000 0.00000 0.00000 1.25622 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D39 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D40 1.13514 0.00000 0.00000 0.00000 0.00000 1.13514 D41 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D44 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 D45 -1.53598 0.00000 0.00000 0.00000 0.00000 -1.53597 D46 0.56921 0.00000 0.00000 0.00000 0.00000 0.56921 D47 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D48 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D49 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D50 -0.83118 0.00000 0.00000 0.00000 0.00000 -0.83118 D51 1.16600 0.00000 0.00000 0.00000 0.00000 1.16600 D52 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D55 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D56 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50764 D59 -2.00976 0.00000 0.00000 0.00000 0.00000 -2.00976 D60 2.50765 0.00000 0.00000 0.00000 0.00000 2.50764 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91000 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D63 2.69580 0.00000 0.00000 -0.00001 -0.00001 2.69580 D64 0.09893 0.00000 0.00000 -0.00001 -0.00001 0.09892 D65 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 D66 -0.09893 0.00000 0.00000 0.00001 0.00001 -0.09892 D67 -2.69581 0.00000 0.00000 0.00001 0.00001 -2.69580 D68 -1.77124 0.00000 0.00000 0.00000 0.00000 -1.77124 D69 2.49223 0.00000 0.00000 0.00000 0.00000 2.49223 D70 0.42031 0.00000 0.00000 0.00000 0.00000 0.42032 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 D73 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D74 -2.15999 0.00000 0.00000 0.00000 0.00000 -2.15999 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D77 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 D78 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D81 1.26778 0.00000 0.00000 -0.00001 -0.00001 1.26777 D82 1.77124 0.00000 0.00000 0.00000 0.00000 1.77124 D83 -0.42032 0.00000 0.00000 0.00000 0.00000 -0.42032 D84 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 D85 0.45443 0.00000 0.00000 0.00000 0.00000 0.45443 D86 -1.26778 0.00000 0.00000 0.00001 0.00001 -1.26777 D87 -0.15840 0.00000 0.00000 0.00001 0.00001 -0.15839 D88 -2.24093 0.00000 0.00000 0.00001 0.00001 -2.24091 D89 1.92719 0.00000 0.00000 0.00001 0.00001 1.92720 D90 0.15840 0.00000 0.00000 -0.00001 -0.00001 0.15839 D91 2.24093 0.00000 0.00000 -0.00001 -0.00001 2.24091 D92 -1.92719 0.00000 0.00000 -0.00001 -0.00001 -1.92720 D93 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D94 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D95 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D96 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D97 2.59452 0.00000 0.00000 0.00001 0.00001 2.59452 D98 -2.59452 0.00000 0.00000 -0.00001 -0.00001 -2.59452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.044242D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3501 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3501 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4539 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2857 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7788 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9691 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2218 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.251 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6509 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7236 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5335 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.969 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.251 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.651 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7235 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5335 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4539 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7788 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2857 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4724 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8162 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8894 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1126 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2776 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9925 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8162 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4723 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8894 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1126 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9925 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.2776 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.492 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6855 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7304 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.669 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6653 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5111 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7304 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.492 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6855 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6653 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2791 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6691 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5111 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8819 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8819 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7873 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8868 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7873 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8868 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4779 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.507 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.5071 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2503 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6751 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4306 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8364 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5885 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4828 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1591 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1591 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9758 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5233 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0792 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9061 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4052 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0389 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5996 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9013 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6547 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6133 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5655 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0047 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0261 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.926 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3558 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.575 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6228 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.807 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2502 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8365 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6751 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5883 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4304 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4829 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5232 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9759 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0792 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4051 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.906 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0389 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9013 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5996 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6546 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5653 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.005 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6131 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.926 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3557 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0262 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6229 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8069 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.575 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1718 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1505 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1719 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6775 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1506 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6776 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4349 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4582 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6684 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4348 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6684 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4583 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4848 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.7942 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.0821 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7586 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7012 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7583 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0001 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5404 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7015 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5401 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0002 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0367 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.6384 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4846 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0823 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.7944 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0368 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6383 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0757 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) -128.3957 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) 110.4198 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0757 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3956 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.4198 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) -90.3248 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) -27.6344 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) 27.6344 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) 90.3248 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6548 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118260 0.704542 -0.656702 2 6 0 1.175875 1.364617 0.117166 3 6 0 1.176294 -1.364436 0.115654 4 6 0 2.118475 -0.703215 -0.657482 5 1 0 2.683706 1.245555 -1.412990 6 1 0 2.684087 -1.243215 -1.414369 7 6 0 -0.739962 0.695027 -0.997881 8 1 0 -0.460113 1.345527 -1.809697 9 6 0 -0.739751 -0.694194 -0.998652 10 1 0 -0.459703 -1.343708 -1.811188 11 1 0 1.074175 -2.444566 0.020976 12 1 0 1.073425 2.444820 0.023686 13 6 0 0.729466 -0.779803 1.440094 14 1 0 -0.253404 -1.184558 1.705356 15 1 0 1.418931 -1.142948 2.214896 16 6 0 0.729228 0.778379 1.440958 17 1 0 -0.253765 1.182540 1.706671 18 1 0 1.418585 1.140875 2.216160 19 8 0 -1.823392 1.147759 -0.248623 20 8 0 -1.823043 -1.148087 -0.249896 21 6 0 -2.431482 -0.000580 0.334953 22 1 0 -3.508258 -0.000625 0.120141 23 1 0 -2.263810 -0.001157 1.420751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400938 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379511 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878529 2.315624 3.025457 3.200253 3.492406 8 H 2.896250 2.527771 3.705227 3.489134 3.170326 9 C 3.200253 3.025455 2.315628 2.878531 3.956559 10 H 3.489134 3.705224 2.527773 2.896251 4.091926 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811755 3.386184 2.468862 13 C 2.920374 2.558898 1.515122 2.516951 4.007645 14 H 3.843541 3.326181 2.145588 3.382382 4.925053 15 H 3.485449 3.278327 2.124793 2.988860 4.523953 16 C 2.516950 1.515122 2.558898 2.920373 3.490452 17 H 3.382383 2.145588 3.326183 3.843542 4.285439 18 H 2.988857 2.124793 3.278325 3.485446 3.844765 19 O 3.987429 3.029263 3.929624 4.373967 4.656098 20 O 4.373967 3.929621 3.029266 3.987430 5.233841 21 C 4.709641 3.863187 3.863191 4.709642 5.547369 22 H 5.723500 4.879037 4.879040 5.723501 6.499529 23 H 4.900649 3.923787 3.923790 4.900650 5.836291 6 7 8 9 10 6 H 0.000000 7 C 3.956559 0.000000 8 H 4.091927 1.077270 0.000000 9 C 3.492409 1.389221 2.212793 0.000000 10 H 3.170328 2.212793 2.689235 1.077269 0.000000 11 H 2.468862 3.766459 4.479979 2.719149 2.630873 12 H 4.273622 2.719145 2.630870 3.766456 4.479976 13 C 3.490452 3.205943 4.061191 2.848405 3.507556 14 H 4.285439 3.328224 4.335857 2.790815 3.526183 15 H 3.844768 4.284964 5.091234 3.897202 4.447350 16 C 4.007644 2.848405 3.507556 3.205943 4.061190 17 H 4.925054 2.790817 3.526186 3.328226 4.335859 18 H 4.523950 3.897201 4.447350 4.284964 5.091233 19 O 5.233842 1.392902 2.081969 2.264865 3.241707 20 O 4.656100 2.264865 3.241707 1.392901 2.081969 21 C 5.547370 2.263085 3.209022 2.263085 3.209022 22 H 6.499530 3.065513 3.850661 3.065512 3.850661 23 H 5.836292 2.942204 3.937343 2.942204 3.937343 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214533 3.538745 0.000000 14 H 2.487413 4.214366 1.095548 0.000000 15 H 2.574170 4.218158 1.098888 1.748734 0.000000 16 C 3.538745 2.214533 1.558183 2.211017 2.183155 17 H 4.214368 2.487412 2.211017 2.367099 2.909313 18 H 4.218156 2.574170 2.183155 2.909314 2.283823 19 O 4.623135 3.185603 3.617229 3.423828 4.672144 20 O 3.185608 4.623132 3.083342 2.507609 4.072545 21 C 4.285006 4.285002 3.438039 2.832636 4.434509 22 H 5.194360 5.194355 4.506407 3.809026 5.474495 23 H 4.367123 4.367119 3.092954 2.350143 3.936615 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748734 0.000000 19 O 3.083342 2.507611 4.072545 0.000000 20 O 3.617229 3.423830 4.672144 2.295847 0.000000 21 C 3.438039 2.832638 4.434510 1.424436 1.424436 22 H 4.506406 3.809027 5.474496 2.072088 2.072088 23 H 3.092954 2.350143 3.936617 2.073833 2.073833 21 22 23 21 C 0.000000 22 H 1.097995 0.000000 23 H 1.098668 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109608 0.703881 -0.726710 2 6 0 1.194038 1.364527 0.078236 3 6 0 1.194042 -1.364527 0.078233 4 6 0 2.109610 -0.703876 -0.726712 5 1 0 2.649211 1.244389 -1.502000 6 1 0 2.649214 -1.244381 -1.502004 7 6 0 -0.758523 0.694612 -0.970970 8 1 0 -0.506218 1.344620 -1.792153 9 6 0 -0.758523 -0.694609 -0.970972 10 1 0 -0.506217 -1.344615 -1.792157 11 1 0 1.088633 -2.444694 -0.012333 12 1 0 1.088627 2.444694 -0.012326 13 6 0 0.792365 -0.779094 1.416708 14 1 0 -0.181020 -1.183553 1.715303 15 1 0 1.507606 -1.141915 2.167938 16 6 0 0.792365 0.779089 1.416711 17 1 0 -0.181020 1.183547 1.715309 18 1 0 1.507607 1.141908 2.167939 19 8 0 -1.815918 1.147923 -0.185731 20 8 0 -1.815918 -1.147923 -0.185735 21 6 0 -2.404065 -0.000001 0.418728 22 1 0 -3.487494 -0.000001 0.240476 23 1 0 -2.199748 -0.000003 1.498230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100381 1.0127353 0.9486821 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36725 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76590 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S -0.00009 0.00006 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00104 -0.00054 0.00019 0.00041 -0.00110 7 3PX -0.00042 0.00020 -0.00024 0.00002 0.00054 8 3PY -0.00025 -0.00010 -0.00025 0.00017 0.00035 9 3PZ 0.00027 -0.00007 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00003 0.00003 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00002 0.00002 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 17 2S 0.00012 -0.00008 0.00012 -0.00041 -0.00085 18 2PX 0.00000 -0.00002 -0.00003 0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00103 0.00051 -0.00079 0.00148 0.00369 22 3PX 0.00002 0.00013 0.00019 -0.00090 -0.00076 23 3PY 0.00046 -0.00016 0.00067 -0.00037 -0.00137 24 3PZ -0.00002 -0.00023 -0.00037 0.00000 -0.00002 25 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY 0.00001 -0.00002 -0.00002 0.00007 0.00010 29 4XZ 0.00002 0.00000 0.00003 0.00009 0.00012 30 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 32 2S -0.00013 -0.00007 0.00012 -0.00041 0.00085 33 2PX 0.00000 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00107 0.00043 -0.00079 0.00148 -0.00369 37 3PX -0.00001 0.00013 0.00019 -0.00090 0.00076 38 3PY 0.00047 0.00013 -0.00067 0.00037 -0.00137 39 3PZ 0.00001 -0.00024 -0.00037 0.00000 0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 0.00013 41 4YY -0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 44 4XZ -0.00002 0.00000 0.00003 0.00009 -0.00012 45 4YZ 0.00001 -0.00001 -0.00002 -0.00003 0.00005 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 47 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 48 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 49 2PY -0.00001 0.00001 -0.00005 -0.00001 0.00000 50 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 51 3S -0.00108 -0.00046 0.00019 0.00041 0.00110 52 3PX 0.00043 0.00016 -0.00024 0.00002 -0.00054 53 3PY -0.00024 0.00012 0.00025 -0.00017 0.00035 54 3PZ -0.00028 -0.00005 0.00019 -0.00007 0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 57 4ZZ 0.00003 0.00003 -0.00003 -0.00007 0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ 0.00002 0.00002 -0.00002 0.00000 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 61 5 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 62 2S 0.00010 0.00001 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 64 2S -0.00010 0.00002 0.00012 -0.00020 0.00028 65 7 C 1S -0.00001 0.00000 -0.00012 0.70194 0.70246 66 2S -0.00016 0.00026 -0.00038 0.03460 0.03561 67 2PX 0.00021 -0.00016 -0.00006 -0.00041 -0.00036 68 2PY -0.00009 0.00012 0.00014 0.00024 -0.00010 69 2PZ -0.00016 0.00013 0.00002 0.00060 0.00067 70 3S 0.00172 -0.00146 0.00089 -0.00716 -0.01899 71 3PX -0.00099 0.00049 -0.00066 -0.00005 0.00024 72 3PY 0.00039 -0.00051 -0.00057 -0.00047 0.00480 73 3PZ 0.00090 -0.00035 0.00080 -0.00080 -0.00264 74 4XX -0.00011 0.00006 0.00007 -0.00639 -0.00611 75 4YY -0.00015 0.00000 -0.00003 -0.00645 -0.00590 76 4ZZ -0.00006 0.00002 -0.00003 -0.00635 -0.00605 77 4XY 0.00004 -0.00007 0.00004 -0.00009 0.00002 78 4XZ 0.00006 -0.00004 -0.00018 -0.00019 -0.00019 79 4YZ -0.00003 0.00007 0.00000 -0.00007 -0.00001 80 8 H 1S -0.00003 0.00011 0.00006 -0.00026 -0.00012 81 2S 0.00006 0.00010 0.00039 0.00139 0.00070 82 9 C 1S 0.00001 0.00000 -0.00012 0.70212 -0.70228 83 2S 0.00018 0.00025 -0.00038 0.03461 -0.03560 84 2PX -0.00022 -0.00015 -0.00006 -0.00041 0.00036 85 2PY -0.00010 -0.00012 -0.00014 -0.00024 -0.00010 86 2PZ 0.00017 0.00012 0.00002 0.00060 -0.00067 87 3S -0.00183 -0.00132 0.00089 -0.00716 0.01899 88 3PX 0.00103 0.00041 -0.00066 -0.00005 -0.00024 89 3PY 0.00043 0.00048 0.00057 0.00047 0.00480 90 3PZ -0.00093 -0.00028 0.00080 -0.00080 0.00264 91 4XX 0.00011 0.00005 0.00007 -0.00639 0.00611 92 4YY 0.00015 -0.00001 -0.00003 -0.00645 0.00589 93 4ZZ 0.00006 0.00001 -0.00003 -0.00635 0.00604 94 4XY 0.00004 0.00007 -0.00004 0.00009 0.00002 95 4XZ -0.00006 -0.00004 -0.00018 -0.00019 0.00019 96 4YZ -0.00003 -0.00007 0.00000 0.00007 -0.00001 97 10 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 98 2S -0.00005 0.00011 0.00039 0.00139 -0.00070 99 11 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 100 2S 0.00010 0.00002 -0.00025 -0.00007 -0.00001 101 12 H 1S 0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S -0.00010 0.00003 -0.00025 -0.00007 0.00001 103 13 C 1S 0.00001 -0.00001 -0.00002 -0.00010 0.00014 104 2S 0.00002 -0.00005 -0.00005 -0.00012 0.00029 105 2PX -0.00003 0.00000 0.00006 0.00013 -0.00015 106 2PY 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 107 2PZ -0.00003 -0.00002 0.00000 0.00020 -0.00027 108 3S -0.00035 0.00035 0.00051 -0.00023 -0.00029 109 3PX -0.00005 -0.00011 -0.00002 -0.00054 0.00141 110 3PY -0.00019 -0.00007 -0.00001 0.00019 -0.00084 111 3PZ 0.00045 0.00007 -0.00041 -0.00027 0.00056 112 4XX 0.00003 0.00000 -0.00003 -0.00006 0.00011 113 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 114 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 116 4XZ 0.00003 0.00001 -0.00003 -0.00001 0.00003 117 4YZ 0.00001 0.00000 0.00001 0.00004 0.00003 118 14 H 1S 0.00009 0.00004 -0.00007 -0.00004 0.00018 119 2S -0.00032 -0.00031 0.00010 -0.00027 0.00023 120 15 H 1S -0.00003 -0.00002 0.00001 0.00005 -0.00013 121 2S -0.00012 -0.00003 0.00012 0.00049 -0.00082 122 16 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 123 2S -0.00003 -0.00005 -0.00005 -0.00012 -0.00029 124 2PX 0.00003 0.00000 0.00006 0.00013 0.00015 125 2PY 0.00001 0.00001 0.00004 0.00004 -0.00001 126 2PZ 0.00002 -0.00002 0.00000 0.00020 0.00028 127 3S 0.00038 0.00032 0.00051 -0.00023 0.00029 128 3PX 0.00004 -0.00012 -0.00002 -0.00054 -0.00141 129 3PY -0.00018 0.00009 0.00001 -0.00019 -0.00084 130 3PZ -0.00045 0.00010 -0.00041 -0.00027 -0.00056 131 4XX -0.00003 0.00000 -0.00003 -0.00006 -0.00011 132 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 133 4ZZ 0.00000 -0.00003 0.00002 -0.00011 -0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 135 4XZ -0.00003 0.00001 -0.00003 -0.00001 -0.00003 136 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 137 17 H 1S -0.00009 0.00004 -0.00007 -0.00004 -0.00018 138 2S 0.00029 -0.00033 0.00010 -0.00027 -0.00023 139 18 H 1S 0.00002 -0.00002 0.00001 0.00005 0.00013 140 2S 0.00012 -0.00004 0.00012 0.00049 0.00082 141 19 O 1S -0.67382 0.72899 -0.00007 -0.00003 -0.00014 142 2S -0.01742 0.01894 0.00001 0.00009 -0.00035 143 2PX -0.00018 0.00019 0.00009 -0.00008 -0.00006 144 2PY 0.00061 -0.00063 0.00000 -0.00004 0.00003 145 2PZ 0.00008 -0.00006 -0.00006 0.00006 0.00002 146 3S -0.00910 0.00956 0.00114 0.00000 0.00351 147 3PX -0.00032 0.00019 -0.00053 0.00028 0.00045 148 3PY 0.00019 -0.00034 0.00039 0.00072 -0.00031 149 3PZ 0.00010 -0.00011 0.00039 -0.00014 0.00008 150 4XX 0.00560 -0.00602 -0.00010 -0.00015 -0.00038 151 4YY 0.00561 -0.00612 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00560 -0.00603 -0.00002 -0.00008 -0.00034 153 4XY 0.00001 0.00000 -0.00016 0.00009 0.00017 154 4XZ -0.00001 0.00004 0.00020 0.00032 0.00037 155 4YZ -0.00001 0.00001 0.00020 -0.00004 -0.00013 156 20 O 1S 0.72898 0.67383 -0.00007 -0.00003 0.00014 157 2S 0.01885 0.01751 0.00001 0.00009 0.00035 158 2PX 0.00019 0.00018 0.00009 -0.00008 0.00006 159 2PY 0.00066 0.00058 0.00000 0.00004 0.00003 160 2PZ -0.00008 -0.00005 -0.00006 0.00006 -0.00002 161 3S 0.00982 0.00882 0.00114 0.00000 -0.00351 162 3PX 0.00033 0.00016 -0.00053 0.00028 -0.00045 163 3PY 0.00021 0.00033 -0.00039 -0.00072 -0.00031 164 3PZ -0.00011 -0.00010 0.00039 -0.00014 -0.00008 165 4XX -0.00605 -0.00556 -0.00010 -0.00015 0.00038 166 4YY -0.00607 -0.00567 -0.00050 -0.00004 0.00038 167 4ZZ -0.00605 -0.00557 -0.00002 -0.00008 0.00034 168 4XY 0.00001 0.00000 0.00016 -0.00009 0.00017 169 4XZ 0.00002 0.00004 0.00020 0.00032 -0.00037 170 4YZ -0.00001 -0.00001 -0.00020 0.00004 -0.00013 171 21 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 172 2S 0.00001 0.00035 0.04864 -0.00058 0.00000 173 2PX 0.00001 0.00016 0.00077 0.00008 0.00000 174 2PY -0.00042 0.00002 0.00000 0.00000 -0.00008 175 2PZ -0.00001 -0.00021 -0.00067 -0.00010 0.00000 176 3S -0.00011 -0.00285 -0.01350 0.00274 0.00000 177 3PX -0.00002 -0.00043 -0.00060 0.00136 0.00000 178 3PY 0.00114 -0.00004 0.00000 0.00000 -0.00025 179 3PZ 0.00002 0.00058 -0.00001 -0.00099 0.00000 180 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 181 4YY 0.00002 0.00039 -0.00875 0.00003 0.00000 182 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 183 4XY -0.00013 0.00001 0.00000 0.00000 0.00002 184 4XZ 0.00000 -0.00009 -0.00006 -0.00025 0.00000 185 4YZ 0.00017 -0.00001 0.00000 0.00000 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-0.00585 0.00419 -0.00312 -0.03003 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 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 -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00489 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 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 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04011 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11453 0.16571 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32198 8 3PY 0.20203 9 3PZ 0.30108 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72535 20 2PZ 0.68245 21 3S 0.59619 22 3PX 0.32768 23 3PY 0.24311 24 3PZ 0.25794 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64894 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32198 53 3PY 0.20203 54 3PZ 0.30108 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75709 69 2PZ 0.65430 70 3S 0.49498 71 3PX 0.25385 72 3PY 0.17399 73 3PZ 0.26764 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75709 86 2PZ 0.65430 87 3S 0.49498 88 3PX 0.25385 89 3PY 0.17399 90 3PZ 0.26764 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33283 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96357 145 2PZ 1.01235 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55960 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96357 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55960 164 3PZ 0.56878 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906237 0.553424 -0.043945 0.509921 0.367131 -0.051751 2 C 0.553424 4.999267 -0.022711 -0.043945 -0.052127 0.006077 3 C -0.043945 -0.022711 4.999267 0.553425 0.006077 -0.052127 4 C 0.509921 -0.043945 0.553425 4.906236 -0.051751 0.367131 5 H 0.367131 -0.052127 0.006077 -0.051751 0.624219 -0.007408 6 H -0.051751 0.006077 -0.052127 0.367131 -0.007408 0.624219 7 C -0.016895 0.109651 -0.006324 -0.022835 0.000631 -0.000074 8 H -0.004215 -0.018626 0.001041 0.002106 0.000298 0.000020 9 C -0.022835 -0.006324 0.109651 -0.016894 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018626 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007995 12 H -0.042416 0.361914 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031231 -0.033023 0.374477 -0.023518 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033816 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039434 -0.005863 -0.000001 -0.000050 16 C -0.023518 0.374477 -0.033023 -0.031231 0.005698 -0.000156 17 H 0.003493 -0.033816 0.001389 0.001074 -0.000199 0.000017 18 H -0.005863 -0.039434 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000580 -0.010795 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000388 -0.010795 0.000580 0.000001 -0.000014 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016895 -0.004215 -0.022835 0.002106 0.007379 -0.042416 2 C 0.109651 -0.018626 -0.006324 0.001041 0.000137 0.361914 3 C -0.006324 0.001041 0.109651 -0.018626 0.361914 0.000137 4 C -0.022835 0.002106 -0.016894 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923710 0.381033 0.490227 -0.042177 0.001099 -0.008903 8 H 0.381033 0.540693 -0.042177 -0.000192 -0.000034 -0.000380 9 C 0.490227 -0.042177 4.923711 0.381033 -0.008903 0.001100 10 H -0.042177 -0.000192 0.381033 0.540692 -0.000380 -0.000034 11 H 0.001099 -0.000034 -0.008903 -0.000380 0.613632 -0.000004 12 H -0.008903 -0.000380 0.001100 -0.000034 -0.000004 0.613632 13 C -0.014419 0.000286 -0.004120 0.000461 -0.051199 0.005215 14 H 0.000553 -0.000050 -0.010505 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014419 0.000286 0.005215 -0.051199 17 H -0.010505 0.000522 0.000553 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230650 -0.036732 -0.039178 0.002500 -0.000011 0.000523 20 O -0.039178 0.002500 0.230650 -0.036732 0.000523 -0.000011 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031231 0.001074 0.001688 -0.023518 0.003493 -0.005863 2 C -0.033023 0.001389 0.002384 0.374477 -0.033816 -0.039434 3 C 0.374477 -0.033816 -0.039434 -0.033023 0.001389 0.002384 4 C -0.023518 0.003493 -0.005863 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004120 -0.010505 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004120 -0.010505 0.002064 -0.014419 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060586 0.352747 0.375819 0.333676 -0.027675 -0.034061 14 H 0.352747 0.605948 -0.042569 -0.027675 -0.012412 0.004405 15 H 0.375819 -0.042569 0.602092 -0.034061 0.004405 -0.012446 16 C 0.333676 -0.027675 -0.034061 5.060586 0.352747 0.375819 17 H -0.027675 -0.012412 0.004405 0.352747 0.605948 -0.042569 18 H -0.034061 0.004405 -0.012446 0.375819 -0.042569 0.602092 19 O 0.000320 0.000124 -0.000028 -0.004495 0.013076 0.000029 20 O -0.004495 0.013076 0.000029 0.000320 0.000124 -0.000028 21 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 23 H 0.000522 -0.001803 0.000088 0.000522 -0.001803 0.000088 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 2 C -0.010795 -0.000388 0.000260 -0.000074 0.000715 3 C -0.000388 -0.010795 0.000260 -0.000074 0.000715 4 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230650 -0.039178 -0.058175 0.003982 0.004888 8 H -0.036732 0.002500 0.005649 0.000081 -0.000394 9 C -0.039178 0.230650 -0.058175 0.003982 0.004888 10 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 11 H -0.000011 0.000523 -0.000038 0.000000 0.000009 12 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 13 C 0.000320 -0.004495 -0.000449 0.000065 0.000522 14 H 0.000124 0.013076 -0.000291 0.000259 -0.001803 15 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 16 C -0.004495 0.000320 -0.000449 0.000065 0.000522 17 H 0.013076 0.000124 -0.000291 0.000259 -0.001803 18 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 19 O 8.190566 -0.042486 0.255654 -0.035467 -0.050949 20 O -0.042486 8.190566 0.255654 -0.035467 -0.050949 21 C 0.255654 0.255654 4.669072 0.366229 0.360618 22 H -0.035467 -0.035467 0.366229 0.618279 -0.072751 23 H -0.050949 -0.050949 0.360618 -0.072751 0.665555 Mulliken charges: 1 1 C -0.110655 2 C -0.149471 3 C -0.149471 4 C -0.110655 5 H 0.115826 6 H 0.115827 7 C 0.074774 8 H 0.168166 9 C 0.074774 10 H 0.168166 11 H 0.122806 12 H 0.122806 13 C -0.285525 14 H 0.146537 15 H 0.146380 16 C -0.285525 17 H 0.146537 18 H 0.146380 19 O -0.473954 20 O -0.473954 21 C 0.199141 22 H 0.150540 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005171 2 C -0.026664 3 C -0.026665 4 C 0.005171 7 C 0.242940 9 C 0.242939 13 C 0.007392 16 C 0.007392 19 O -0.473954 20 O -0.473954 21 C 0.490232 APT charges: 1 1 C -0.099193 2 C 0.123518 3 C 0.123516 4 C -0.099191 5 H 0.001912 6 H 0.001912 7 C 0.345737 8 H 0.008173 9 C 0.345737 10 H 0.008173 11 H -0.027089 12 H -0.027089 13 C 0.068947 14 H -0.021302 15 H -0.041897 16 C 0.068948 17 H -0.021302 18 H -0.041897 19 O -0.678504 20 O -0.678505 21 C 0.788409 22 H -0.078324 23 H -0.070691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097281 2 C 0.096429 3 C 0.096428 4 C -0.097279 7 C 0.353910 9 C 0.353910 13 C 0.005749 16 C 0.005749 19 O -0.678504 20 O -0.678505 21 C 0.639394 Electronic spatial extent (au): = 1462.8815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2909 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= -2.5926 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5901 YY= -1.7848 ZZ= 3.3749 XY= 0.0000 XZ= -2.5926 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3328 YYY= 0.0000 ZZZ= -4.5902 XYY= 4.5856 XXY= 0.0000 XXZ= 2.3251 XZZ= -4.2920 YZZ= 0.0000 YYZ= -4.6299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3462 YYYY= -454.0211 ZZZZ= -400.8196 XXXY= 0.0000 XXXZ= -25.2454 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4214 ZZZY= 0.0000 XXYY= -270.3074 XXZZ= -230.4600 YYZZ= -137.0182 XXYZ= 0.0000 YYXZ= -2.4754 ZZXY= 0.0000 N-N= 6.505320995037D+02 E-N=-2.466032668933D+03 KE= 4.958567091118D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890011 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765908 1.721678 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895237 19 O -0.614529 1.756495 20 O -0.603990 1.457236 21 O -0.584677 1.408520 22 O -0.532374 1.336071 23 O -0.511539 1.178826 24 O -0.494178 0.996042 25 O -0.470197 1.352488 26 O -0.446710 1.573927 27 O -0.443555 1.142929 28 O -0.441041 1.573846 29 O -0.405580 1.357449 30 O -0.397904 1.212966 31 O -0.389635 1.719091 32 O -0.384148 1.292330 33 O -0.373290 1.575273 34 O -0.355256 2.366358 35 O -0.348820 1.413682 36 O -0.328582 1.797050 37 O -0.319427 1.470109 38 O -0.317080 1.391306 39 O -0.286260 1.368457 40 O -0.198006 1.279524 41 O -0.185597 1.798749 42 V -0.006986 1.479520 43 V 0.010188 1.673711 44 V 0.083783 0.940068 45 V 0.112324 0.984492 46 V 0.119133 1.770297 47 V 0.122464 1.842750 48 V 0.123157 0.999980 49 V 0.135170 1.073462 50 V 0.144242 1.535468 51 V 0.145255 1.041194 52 V 0.163943 1.653340 53 V 0.171441 1.388377 54 V 0.177644 1.367823 55 V 0.192703 1.270995 56 V 0.197770 2.353411 57 V 0.202999 1.219640 58 V 0.228885 1.314345 59 V 0.236115 1.143570 60 V 0.242720 1.412642 61 V 0.249112 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326617 1.752358 65 V 0.370131 2.525589 66 V 0.432156 1.929565 67 V 0.473980 1.814291 68 V 0.477970 1.842648 69 V 0.491403 1.616029 70 V 0.508304 2.036351 71 V 0.523165 2.095555 72 V 0.546530 2.522551 73 V 0.547872 1.755726 74 V 0.548666 2.108128 75 V 0.568906 2.371562 76 V 0.579343 2.171884 77 V 0.607431 2.323811 78 V 0.613353 1.950963 79 V 0.618227 1.942485 80 V 0.636308 2.358936 81 V 0.663089 2.521658 82 V 0.678632 2.532017 83 V 0.712834 2.399481 84 V 0.722925 2.418521 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775361 2.174662 88 V 0.795744 2.393633 89 V 0.798767 2.614799 90 V 0.810710 2.532994 91 V 0.828471 2.500804 92 V 0.842101 2.285848 93 V 0.854432 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597047 96 V 0.884446 2.489191 97 V 0.885197 2.711071 98 V 0.887091 2.868283 99 V 0.898059 2.577242 100 V 0.913854 2.700570 101 V 0.937164 2.656118 102 V 0.940304 2.589415 103 V 0.951231 2.714859 104 V 1.007935 2.256289 105 V 1.014396 2.336393 106 V 1.022946 2.836178 107 V 1.027243 2.464830 108 V 1.092079 3.076151 109 V 1.099200 2.654376 110 V 1.114141 2.823476 111 V 1.149189 2.615966 112 V 1.151870 2.999835 113 V 1.189460 2.470839 114 V 1.204057 2.548187 115 V 1.251287 2.394799 116 V 1.264382 2.522627 117 V 1.367255 2.620161 118 V 1.370462 2.851689 119 V 1.398322 2.557513 120 V 1.427026 2.655143 121 V 1.432158 2.569738 122 V 1.438589 2.643856 123 V 1.475730 2.604522 124 V 1.492045 2.727363 125 V 1.526433 2.731813 126 V 1.585309 2.729135 127 V 1.639993 2.848137 128 V 1.661091 2.867842 129 V 1.720443 2.847258 130 V 1.723416 2.956527 131 V 1.758439 2.890012 132 V 1.770886 3.084055 133 V 1.794190 3.089672 134 V 1.859999 3.080319 135 V 1.877782 3.223030 136 V 1.885341 3.369076 137 V 1.908421 3.243965 138 V 1.935610 3.247704 139 V 1.958242 3.419396 140 V 1.976521 3.549616 141 V 1.978375 3.699015 142 V 1.981002 3.552032 143 V 2.000532 3.502375 144 V 2.019361 3.666529 145 V 2.041612 3.521272 146 V 2.088900 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517951 149 V 2.160177 3.640516 150 V 2.230132 3.506013 151 V 2.254873 3.549661 152 V 2.262019 3.557625 153 V 2.279917 3.600182 154 V 2.291930 3.680423 155 V 2.309603 3.817272 156 V 2.318553 3.601926 157 V 2.371156 3.779127 158 V 2.401506 3.844964 159 V 2.434346 3.875040 160 V 2.448083 3.771374 161 V 2.451443 3.854214 162 V 2.484073 3.927498 163 V 2.522236 3.909224 164 V 2.545375 4.007347 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262189 168 V 2.675684 4.223219 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765905 4.303006 173 V 2.803894 4.577672 174 V 2.866862 4.485885 175 V 2.879955 4.651920 176 V 2.944564 4.768120 177 V 3.105759 4.916566 178 V 3.131186 4.838698 179 V 4.006208 10.862411 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252026 10.394610 183 V 4.268091 10.250270 184 V 4.362062 10.479325 185 V 4.370181 10.258821 186 V 4.448581 10.340602 187 V 4.489347 10.367747 188 V 4.649646 10.705352 189 V 4.874495 11.552515 Total kinetic energy from orbitals= 4.958567091118D+02 Exact polarizability: 121.186 0.000 96.577 -6.402 0.000 86.091 Approx polarizability: 204.009 0.000 180.118 -8.213 0.000 127.241 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -528.8022 -6.5958 -0.0012 -0.0011 -0.0008 1.1970 Low frequencies --- 12.4986 98.5318 123.3560 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5979122 5.1133646 9.0042371 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8021 98.5270 123.3525 Red. masses -- 6.9481 4.2689 2.4728 Frc consts -- 1.1447 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1523 173.0407 200.0748 Red. masses -- 4.5157 4.0352 1.8496 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4413 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2553 278.3718 369.6588 Red. masses -- 6.9573 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6314 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8232 539.4735 592.9137 Red. masses -- 4.7173 4.0283 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5671 0.8382 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.03 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.03 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 19 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 20 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3971 745.7502 Red. masses -- 5.4319 1.2350 5.6442 Frc consts -- 1.1354 0.3641 1.8494 IR Inten -- 0.8944 31.5987 1.8721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 5 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 7 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 8 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 18 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 23 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8986 811.9917 834.9231 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7278 0.0034 19.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1727 855.6473 875.8202 Red. masses -- 2.2466 1.4309 3.2614 Frc consts -- 0.9343 0.6172 1.4740 IR Inten -- 0.0201 0.2012 20.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8014 948.6681 961.8715 Red. masses -- 2.2214 3.1667 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6130 48.4338 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 5 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 6 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 7 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 8 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 10 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 19 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4974 1007.0705 1012.0919 Red. masses -- 1.7862 5.4123 1.7600 Frc consts -- 0.9750 3.2341 1.0622 IR Inten -- 12.9605 19.6837 7.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 1 0.51 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 6 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.13 -0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 12 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2329 1053.6314 1071.1399 Red. masses -- 2.7684 1.9942 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1918 5.9462 96.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 23 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2978 1111.4504 1158.1909 Red. masses -- 3.1548 1.7231 1.4831 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6390 0.6254 6.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 19 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 20 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 23 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5427 1184.7884 1206.1892 Red. masses -- 1.1410 1.1724 1.8401 Frc consts -- 0.9432 0.9696 1.5773 IR Inten -- 47.0473 0.0017 208.1823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 -0.10 0.23 0.09 6 1 -0.17 -0.38 0.15 -0.16 -0.36 0.15 -0.10 -0.23 0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 0.00 -0.01 -0.31 -0.31 0.18 11 1 0.18 0.02 -0.37 0.29 0.05 -0.46 0.10 0.00 -0.18 12 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 14 1 -0.06 0.28 0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 15 1 0.02 -0.03 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 17 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 18 1 0.02 0.03 -0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1208.1318 1236.3022 1298.8927 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2905 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2815 1318.7109 1371.3535 Red. masses -- 1.2656 1.9468 1.3133 Frc consts -- 1.2743 1.9946 1.4551 IR Inten -- 0.0002 6.0252 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 19 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 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 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4395 1453.8213 1464.5443 Red. masses -- 1.5891 2.5664 1.3329 Frc consts -- 1.8442 3.1959 1.6844 IR Inten -- 2.7742 81.0563 4.2214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8119 1521.1437 1540.2787 Red. masses -- 1.9113 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0210 1.3329 6.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5858 1583.0410 1601.7210 Red. masses -- 2.9913 1.0960 3.6476 Frc consts -- 4.2868 1.6183 5.5136 IR Inten -- 8.0766 7.1229 1.9657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 18 1 -0.28 0.08 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4121 3020.9180 3036.3347 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8095 IR Inten -- 20.5766 106.5969 72.4725 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 0.01 -0.01 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 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 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 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2422 3069.1074 3087.3754 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5511 7.6592 35.9152 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 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 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4881 3159.2506 3171.8828 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9158 5.7990 49.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 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 -- 3185.8057 3290.9163 3307.6547 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7671 0.0857 1.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 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 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 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 0.00 23 1 0.00 0.00 0.00 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 -- 944.871821782.046271902.36665 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00000 Z 0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91004 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.3 (Joules/Mol) 121.69915 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.48 194.45 248.97 287.86 (Kelvin) 351.43 400.51 531.86 730.64 776.18 853.07 856.99 1017.79 1072.97 1126.41 1168.27 1201.27 1208.82 1231.08 1260.11 1330.58 1364.92 1383.92 1384.82 1448.95 1456.17 1470.76 1515.94 1541.13 1575.89 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.72 2107.15 2133.43 2188.58 2216.11 2243.89 2277.64 2304.52 4341.38 4346.42 4368.60 4404.44 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.89 4758.97 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429310D-73 -73.367229 -168.934287 Total V=0 0.689865D+16 15.838764 36.470102 Vib (Bot) 0.908976D-87 -87.041448 -200.420340 Vib (Bot) 1 0.208355D+01 0.318804 0.734072 Vib (Bot) 2 0.165539D+01 0.218901 0.504038 Vib (Bot) 3 0.150643D+01 0.177948 0.409741 Vib (Bot) 4 0.116345D+01 0.065748 0.151391 Vib (Bot) 5 0.996575D+00 -0.001490 -0.003430 Vib (Bot) 6 0.801202D+00 -0.096258 -0.221642 Vib (Bot) 7 0.691258D+00 -0.160360 -0.369243 Vib (Bot) 8 0.492620D+00 -0.307488 -0.708016 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135105 Vib (Bot) 10 0.293831D+00 -0.531903 -1.224752 Vib (Bot) 11 0.253674D+00 -0.595723 -1.371704 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146065D+03 2.164545 4.984050 Vib (V=0) 1 0.264270D+01 0.422048 0.971802 Vib (V=0) 2 0.222925D+01 0.348160 0.801667 Vib (V=0) 3 0.208724D+01 0.319572 0.735841 Vib (V=0) 4 0.176634D+01 0.247075 0.568910 Vib (V=0) 5 0.161497D+01 0.208165 0.479318 Vib (V=0) 6 0.144442D+01 0.159693 0.367706 Vib (V=0) 7 0.135313D+01 0.131341 0.302423 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107995D+01 0.033402 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640677D+06 5.806639 13.370281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000032 0.000000113 0.000000391 2 6 0.000000316 -0.000000028 0.000000302 3 6 0.000000139 0.000000064 0.000000335 4 6 0.000000150 -0.000000005 0.000000304 5 1 0.000000242 -0.000000020 0.000000430 6 1 0.000000248 -0.000000023 0.000000424 7 6 -0.000000002 -0.000000065 -0.000000184 8 1 0.000000316 -0.000000046 -0.000000055 9 6 0.000000149 0.000000252 -0.000000206 10 1 0.000000337 -0.000000043 -0.000000119 11 1 0.000000012 -0.000000052 0.000000162 12 1 0.000000012 -0.000000038 0.000000157 13 6 -0.000000192 0.000000074 0.000000040 14 1 -0.000000246 -0.000000067 -0.000000085 15 1 -0.000000341 -0.000000019 0.000000212 16 6 -0.000000216 -0.000000042 -0.000000054 17 1 -0.000000221 0.000000022 -0.000000080 18 1 -0.000000357 0.000000007 0.000000209 19 8 0.000000215 0.000000018 -0.000000413 20 8 0.000000059 -0.000000157 -0.000000328 21 6 -0.000000326 0.000000092 -0.000000477 22 1 -0.000000011 -0.000000018 -0.000000606 23 1 -0.000000251 -0.000000021 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000606 RMS 0.000000221 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C9H12O2|JA1915|01- Nov-2017|0||# opt=(calcall,ts,noeigen) freq b3lyp/6-31g(d) geom=connec tivity integral=grid=ultrafine pop=full gfprint||Title Card Required|| 0,1|C,2.1182595292,0.7045420039,-0.6567021168|C,1.1758750139,1.3646167 667,0.1171661395|C,1.1762942832,-1.3644360764,0.11565393|C,2.118475284 2,-0.7032145571,-0.6574823538|H,2.6837058339,1.2455546384,-1.412989815 7|H,2.6840874845,-1.2432149384,-1.4143692014|C,-0.739962429,0.69502711 96,-0.997881471|H,-0.460113281,1.3455267369,-1.8096970456|C,-0.7397514 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749,-0.00000679,0.00016337,0.00080397,0.00015140,-0.00046815,-0.000398 02,-0.00066136,0.00008474,-0.00046295,-0.00004850,0.00021786,0.0008034 2,-0.00015038,-0.00046827,-0.00039846,0.00066074,0.00008552,-0.0004628 8,0.00004811,0.00021778,0.00725742,0.01405929,-0.01145902,0.00727347,- 0.01405411,-0.01151268,-0.05068805,0.00012716,-0.28827573,-0.00374079, 0.00000669,-0.00615857,0.04504811,-0.00013464,0.31732347||0.00000003,- 0.00000011,-0.00000039,-0.00000032,0.00000003,-0.00000030,-0.00000014, -0.00000006,-0.00000034,-0.00000015,0.,-0.00000030,-0.00000024,0.00000 002,-0.00000043,-0.00000025,0.00000002,-0.00000042,0.,0.00000007,0.000 00018,-0.00000032,0.00000005,0.00000006,-0.00000015,-0.00000025,0.0000 0021,-0.00000034,0.00000004,0.00000012,-0.00000001,0.00000005,-0.00000 016,-0.00000001,0.00000004,-0.00000016,0.00000019,-0.00000007,-0.00000 004,0.00000025,0.00000007,0.00000009,0.00000034,0.00000002,-0.00000021 ,0.00000022,0.00000004,0.00000005,0.00000022,-0.00000002,0.00000008,0. 00000036,0.,-0.00000021,-0.00000022,-0.00000002,0.00000041,-0.00000006 ,0.00000016,0.00000033,0.00000033,-0.00000009,0.00000048,0.00000001,0. 00000002,0.00000061,0.00000025,0.00000002,0.00000036|||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 52 minutes 25.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 14:45:19 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterfreezeoptimisationTSB3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1182595292,0.7045420039,-0.6567021168 C,0,1.1758750139,1.3646167667,0.1171661395 C,0,1.1762942832,-1.3644360764,0.11565393 C,0,2.1184752842,-0.7032145571,-0.6574823538 H,0,2.6837058339,1.2455546384,-1.4129898157 H,0,2.6840874845,-1.2432149384,-1.4143692014 C,0,-0.739962429,0.6950271196,-0.997881471 H,0,-0.460113281,1.3455267369,-1.8096970456 C,0,-0.7397514036,-0.6941937457,-0.9986522112 H,0,-0.4597029586,-1.3437075794,-1.8111878858 H,0,1.0741746135,-2.4445663249,0.0209758876 H,0,1.0734247066,2.4448201416,0.0236862397 C,0,0.7294658825,-0.779803226,1.4400943693 H,0,-0.2534044285,-1.1845584916,1.7053559519 H,0,1.418931312,-1.1429480049,2.2148957694 C,0,0.729228262,0.7783791886,1.4409584566 H,0,-0.2537647394,1.1825403132,1.706671025 H,0,1.4185851873,1.1408747487,2.2161602946 O,0,-1.8233922078,1.1477594608,-0.2486225913 O,0,-1.8230425127,-1.1480867318,-0.2498959859 C,0,-2.4314817145,-0.0005802939,0.3349530266 H,0,-3.508258277,-0.000625123,0.1201408157 H,0,-2.2638104408,-0.0011570253,1.4207507726 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3501 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3501 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4539 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2857 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7788 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9691 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2218 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.251 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6509 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7236 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5335 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.969 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2218 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.251 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.651 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7235 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5335 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4539 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7788 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2857 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4724 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8162 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.8894 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1126 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2776 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9925 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8162 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4723 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.8894 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1126 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9925 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.2776 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.492 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6855 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7304 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.669 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6653 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2791 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5111 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7304 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.492 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6855 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6653 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2791 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6691 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5111 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 106.8819 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8819 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7873 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8868 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7873 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8868 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0605 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4779 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.507 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.5071 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2503 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6751 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4306 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8364 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5885 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4828 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1591 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1591 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9758 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5233 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0792 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9061 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4052 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0389 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5996 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9013 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.6547 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6133 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5655 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0047 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0261 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.926 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3558 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.575 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6228 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.807 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2502 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8365 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6751 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5883 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4304 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4829 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5232 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9759 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.0792 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4051 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.906 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.0389 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9013 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5996 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.6546 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5653 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.005 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6131 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.926 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3557 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0262 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6229 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8069 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.575 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1718 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 115.1505 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1719 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -143.6775 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.1506 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6776 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -109.4349 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 154.4582 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 5.6684 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 109.4348 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -5.6684 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -154.4583 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4848 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.7942 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.0821 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7586 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7012 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7583 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0001 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5404 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7015 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5401 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0002 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0367 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.6384 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4846 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.0823 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.7944 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0368 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.6383 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -9.0757 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) -128.3957 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) 110.4198 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.0757 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 128.3956 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -110.4198 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) -90.3248 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) -27.6344 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) 27.6344 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) 90.3248 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6548 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6548 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118260 0.704542 -0.656702 2 6 0 1.175875 1.364617 0.117166 3 6 0 1.176294 -1.364436 0.115654 4 6 0 2.118475 -0.703215 -0.657482 5 1 0 2.683706 1.245555 -1.412990 6 1 0 2.684087 -1.243215 -1.414369 7 6 0 -0.739962 0.695027 -0.997881 8 1 0 -0.460113 1.345527 -1.809697 9 6 0 -0.739751 -0.694194 -0.998652 10 1 0 -0.459703 -1.343708 -1.811188 11 1 0 1.074175 -2.444566 0.020976 12 1 0 1.073425 2.444820 0.023686 13 6 0 0.729466 -0.779803 1.440094 14 1 0 -0.253404 -1.184558 1.705356 15 1 0 1.418931 -1.142948 2.214896 16 6 0 0.729228 0.778379 1.440958 17 1 0 -0.253765 1.182540 1.706671 18 1 0 1.418585 1.140875 2.216160 19 8 0 -1.823392 1.147759 -0.248623 20 8 0 -1.823043 -1.148087 -0.249896 21 6 0 -2.431482 -0.000580 0.334953 22 1 0 -3.508258 -0.000625 0.120141 23 1 0 -2.263810 -0.001157 1.420751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400938 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379511 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878529 2.315624 3.025457 3.200253 3.492406 8 H 2.896250 2.527771 3.705227 3.489134 3.170326 9 C 3.200253 3.025455 2.315628 2.878531 3.956559 10 H 3.489134 3.705224 2.527773 2.896251 4.091926 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811755 3.386184 2.468862 13 C 2.920374 2.558898 1.515122 2.516951 4.007645 14 H 3.843541 3.326181 2.145588 3.382382 4.925053 15 H 3.485449 3.278327 2.124793 2.988860 4.523953 16 C 2.516950 1.515122 2.558898 2.920373 3.490452 17 H 3.382383 2.145588 3.326183 3.843542 4.285439 18 H 2.988857 2.124793 3.278325 3.485446 3.844765 19 O 3.987429 3.029263 3.929624 4.373967 4.656098 20 O 4.373967 3.929621 3.029266 3.987430 5.233841 21 C 4.709641 3.863187 3.863191 4.709642 5.547369 22 H 5.723500 4.879037 4.879040 5.723501 6.499529 23 H 4.900649 3.923787 3.923790 4.900650 5.836291 6 7 8 9 10 6 H 0.000000 7 C 3.956559 0.000000 8 H 4.091927 1.077270 0.000000 9 C 3.492409 1.389221 2.212793 0.000000 10 H 3.170328 2.212793 2.689235 1.077269 0.000000 11 H 2.468862 3.766459 4.479979 2.719149 2.630873 12 H 4.273622 2.719145 2.630870 3.766456 4.479976 13 C 3.490452 3.205943 4.061191 2.848405 3.507556 14 H 4.285439 3.328224 4.335857 2.790815 3.526183 15 H 3.844768 4.284964 5.091234 3.897202 4.447350 16 C 4.007644 2.848405 3.507556 3.205943 4.061190 17 H 4.925054 2.790817 3.526186 3.328226 4.335859 18 H 4.523950 3.897201 4.447350 4.284964 5.091233 19 O 5.233842 1.392902 2.081969 2.264865 3.241707 20 O 4.656100 2.264865 3.241707 1.392901 2.081969 21 C 5.547370 2.263085 3.209022 2.263085 3.209022 22 H 6.499530 3.065513 3.850661 3.065512 3.850661 23 H 5.836292 2.942204 3.937343 2.942204 3.937343 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214533 3.538745 0.000000 14 H 2.487413 4.214366 1.095548 0.000000 15 H 2.574170 4.218158 1.098888 1.748734 0.000000 16 C 3.538745 2.214533 1.558183 2.211017 2.183155 17 H 4.214368 2.487412 2.211017 2.367099 2.909313 18 H 4.218156 2.574170 2.183155 2.909314 2.283823 19 O 4.623135 3.185603 3.617229 3.423828 4.672144 20 O 3.185608 4.623132 3.083342 2.507609 4.072545 21 C 4.285006 4.285002 3.438039 2.832636 4.434509 22 H 5.194360 5.194355 4.506407 3.809026 5.474495 23 H 4.367123 4.367119 3.092954 2.350143 3.936615 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748734 0.000000 19 O 3.083342 2.507611 4.072545 0.000000 20 O 3.617229 3.423830 4.672144 2.295847 0.000000 21 C 3.438039 2.832638 4.434510 1.424436 1.424436 22 H 4.506406 3.809027 5.474496 2.072088 2.072088 23 H 3.092954 2.350143 3.936617 2.073833 2.073833 21 22 23 21 C 0.000000 22 H 1.097995 0.000000 23 H 1.098668 1.800066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109608 0.703881 -0.726710 2 6 0 1.194038 1.364527 0.078236 3 6 0 1.194042 -1.364527 0.078233 4 6 0 2.109610 -0.703876 -0.726712 5 1 0 2.649211 1.244389 -1.502000 6 1 0 2.649214 -1.244381 -1.502004 7 6 0 -0.758523 0.694612 -0.970970 8 1 0 -0.506218 1.344620 -1.792153 9 6 0 -0.758523 -0.694609 -0.970972 10 1 0 -0.506217 -1.344615 -1.792157 11 1 0 1.088633 -2.444694 -0.012333 12 1 0 1.088627 2.444694 -0.012326 13 6 0 0.792365 -0.779094 1.416708 14 1 0 -0.181020 -1.183553 1.715303 15 1 0 1.507606 -1.141915 2.167938 16 6 0 0.792365 0.779089 1.416711 17 1 0 -0.181020 1.183547 1.715309 18 1 0 1.507607 1.141908 2.167939 19 8 0 -1.815918 1.147923 -0.185731 20 8 0 -1.815918 -1.147923 -0.185735 21 6 0 -2.404065 -0.000001 0.418728 22 1 0 -3.487494 -0.000001 0.240476 23 1 0 -2.199748 -0.000003 1.498230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100381 1.0127353 0.9486821 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986581884044 1.330141593955 -1.373283051283 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986581884044 1.330141593955 -1.373283051283 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986581884044 1.330141593955 -1.373283051283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986581884044 1.330141593955 -1.373283051283 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256405273987 2.578581495514 0.147844139431 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 2.256405273987 2.578581495514 0.147844139431 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 2.256405273987 2.578581495514 0.147844139431 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256405273987 2.578581495514 0.147844139431 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256413041020 -2.578581832572 0.147838214434 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 2.256413041020 -2.578581832572 0.147838214434 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 2.256413041020 -2.578581832572 0.147838214434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256413041020 -2.578581832572 0.147838214434 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986584895059 -1.330133207856 -1.373286409872 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.986584895059 -1.330133207856 -1.373286409872 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.986584895059 -1.330133207856 -1.373286409872 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986584895059 -1.330133207856 -1.373286409872 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006283185317 2.351554267783 -2.838369314693 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 5.006283185317 2.351554267783 -2.838369314693 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006288919288 -2.351539417872 -2.838375278748 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 5.006288919288 -2.351539417872 -2.838375278748 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433401004799 1.312625985860 -1.834867437721 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 -1.433401004799 1.312625985860 -1.834867437721 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 -1.433401004799 1.312625985860 -1.834867437721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433401004799 1.312625985860 -1.834867437721 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956614239632 2.540963090438 -3.386678698833 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 -0.956614239632 2.540963090438 -3.386678698833 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433401650588 -1.312621421908 -1.834872097902 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 -1.433401650588 -1.312621421908 -1.834872097902 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 -1.433401650588 -1.312621421908 -1.834872097902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433401650588 -1.312621421908 -1.834872097902 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956611974302 -2.540954114442 -3.386685668535 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 -0.956611974302 -2.540954114442 -3.386685668535 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.057218999290 -4.619801448288 -0.023306072110 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 2.057218999290 -4.619801448288 -0.023306072110 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057207528757 4.619801459421 -0.023293518470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057207528757 4.619801459421 -0.023293518470 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497353406496 -1.472273509086 2.677190747076 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 1.497353406496 -1.472273509086 2.677190747076 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 1.497353406496 -1.472273509086 2.677190747076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497353406496 -1.472273509086 2.677190747076 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.342078084650 -2.236590293038 3.241452622227 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 -0.342078084650 -2.236590293038 3.241452622227 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.848962145951 -2.157906022309 4.096808735792 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 2.848962145951 -2.157906022309 4.096808735792 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497352350076 1.472265006538 2.677195291640 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.497352350076 1.472265006538 2.677195291640 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.497352350076 1.472265006538 2.677195291640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497352350076 1.472265006538 2.677195291640 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.342078273821 2.236578919624 3.241464021016 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 -0.342078273821 2.236578919624 3.241464021016 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.848964541705 2.157894229245 4.096811548426 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 2.848964541705 2.157894229245 4.096811548426 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431587786984 2.169260378320 -0.350980736070 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 -3.431587786984 2.169260378320 -0.350980736070 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 -3.431587786984 2.169260378320 -0.350980736070 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431587786984 2.169260378320 -0.350980736070 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431587035106 -2.169260886543 -0.350987853187 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 -3.431587035106 -2.169260886543 -0.350987853187 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 -3.431587035106 -2.169260886543 -0.350987853187 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431587035106 -2.169260886543 -0.350987853187 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543024149997 -0.000002274319 0.791281053204 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 -4.543024149997 -0.000002274319 0.791281053204 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 -4.543024149997 -0.000002274319 0.791281053204 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543024149997 -0.000002274319 0.791281053204 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590408029202 -0.000002008903 0.454432918802 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 -6.590408029202 -0.000002008903 0.454432918802 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.156920413766 -0.000005612635 2.831244725144 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 -4.156920413766 -0.000005612635 2.831244725144 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 650.5320995037 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\ExoafterfreezeoptimisationTSB3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36725 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76590 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 2 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S -0.00108 -0.00046 0.00019 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0.00072 188 23 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 189 2S -0.00585 0.00419 -0.00312 -0.03003 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 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 -0.00189 0.03335 0.09741 0.00000 0.00385 187 2S -0.00112 0.01682 0.05688 0.00000 0.00314 188 23 H 1S -0.00189 0.03298 0.00489 0.00000 0.09572 189 2S -0.00105 0.01599 0.00409 0.00000 0.05685 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 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 0.03985 0.04873 0.00000 0.00026 0.00897 187 2S 0.02109 0.04011 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 189 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11453 0.16571 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19879 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32198 8 3PY 0.20203 9 3PZ 0.30108 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72535 20 2PZ 0.68245 21 3S 0.59619 22 3PX 0.32768 23 3PY 0.24311 24 3PZ 0.25794 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64894 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32198 53 3PY 0.20203 54 3PZ 0.30108 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75709 69 2PZ 0.65430 70 3S 0.49498 71 3PX 0.25385 72 3PY 0.17399 73 3PZ 0.26764 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75709 86 2PZ 0.65430 87 3S 0.49498 88 3PX 0.25385 89 3PY 0.17399 90 3PZ 0.26764 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33283 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96357 145 2PZ 1.01235 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55960 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96357 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55960 164 3PZ 0.56878 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906237 0.553424 -0.043945 0.509921 0.367131 -0.051751 2 C 0.553424 4.999268 -0.022711 -0.043945 -0.052127 0.006077 3 C -0.043945 -0.022711 4.999266 0.553425 0.006077 -0.052127 4 C 0.509921 -0.043945 0.553425 4.906236 -0.051751 0.367131 5 H 0.367131 -0.052127 0.006077 -0.051751 0.624219 -0.007408 6 H -0.051751 0.006077 -0.052127 0.367131 -0.007408 0.624219 7 C -0.016895 0.109651 -0.006324 -0.022835 0.000631 -0.000074 8 H -0.004215 -0.018626 0.001041 0.002106 0.000298 0.000020 9 C -0.022835 -0.006324 0.109651 -0.016894 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018626 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007995 12 H -0.042416 0.361913 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031231 -0.033023 0.374477 -0.023518 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033816 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039434 -0.005863 -0.000001 -0.000050 16 C -0.023518 0.374477 -0.033023 -0.031231 0.005698 -0.000156 17 H 0.003493 -0.033816 0.001389 0.001074 -0.000199 0.000017 18 H -0.005863 -0.039434 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000580 -0.010795 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000388 -0.010795 0.000580 0.000001 -0.000014 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016895 -0.004215 -0.022835 0.002106 0.007379 -0.042416 2 C 0.109651 -0.018626 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109651 -0.018626 0.361914 0.000137 4 C -0.022835 0.002106 -0.016894 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923712 0.381033 0.490227 -0.042177 0.001099 -0.008903 8 H 0.381033 0.540693 -0.042177 -0.000192 -0.000034 -0.000380 9 C 0.490227 -0.042177 4.923710 0.381033 -0.008903 0.001100 10 H -0.042177 -0.000192 0.381033 0.540692 -0.000380 -0.000034 11 H 0.001099 -0.000034 -0.008903 -0.000380 0.613632 -0.000004 12 H -0.008903 -0.000380 0.001100 -0.000034 -0.000004 0.613632 13 C -0.014419 0.000286 -0.004120 0.000461 -0.051199 0.005215 14 H 0.000553 -0.000050 -0.010505 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014419 0.000286 0.005215 -0.051199 17 H -0.010505 0.000522 0.000553 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230650 -0.036732 -0.039178 0.002500 -0.000011 0.000523 20 O -0.039178 0.002500 0.230650 -0.036732 0.000523 -0.000011 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 23 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031231 0.001074 0.001688 -0.023518 0.003493 -0.005863 2 C -0.033023 0.001389 0.002384 0.374477 -0.033816 -0.039434 3 C 0.374477 -0.033816 -0.039434 -0.033023 0.001389 0.002384 4 C -0.023518 0.003493 -0.005863 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014419 0.000553 0.000341 -0.004120 -0.010505 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004120 -0.010505 0.002064 -0.014419 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060585 0.352747 0.375819 0.333676 -0.027675 -0.034061 14 H 0.352747 0.605948 -0.042569 -0.027675 -0.012412 0.004405 15 H 0.375819 -0.042569 0.602092 -0.034061 0.004405 -0.012446 16 C 0.333676 -0.027675 -0.034061 5.060585 0.352747 0.375819 17 H -0.027675 -0.012412 0.004405 0.352747 0.605948 -0.042569 18 H -0.034061 0.004405 -0.012446 0.375819 -0.042569 0.602092 19 O 0.000320 0.000124 -0.000028 -0.004495 0.013076 0.000029 20 O -0.004495 0.013076 0.000029 0.000320 0.000124 -0.000028 21 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 23 H 0.000522 -0.001803 0.000088 0.000522 -0.001803 0.000088 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 2 C -0.010795 -0.000388 0.000260 -0.000074 0.000715 3 C -0.000388 -0.010795 0.000260 -0.000074 0.000715 4 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230650 -0.039178 -0.058175 0.003982 0.004888 8 H -0.036732 0.002500 0.005649 0.000081 -0.000394 9 C -0.039178 0.230650 -0.058175 0.003982 0.004888 10 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 11 H -0.000011 0.000523 -0.000038 0.000000 0.000009 12 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 13 C 0.000320 -0.004495 -0.000449 0.000065 0.000522 14 H 0.000124 0.013076 -0.000291 0.000259 -0.001803 15 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 16 C -0.004495 0.000320 -0.000449 0.000065 0.000522 17 H 0.013076 0.000124 -0.000291 0.000259 -0.001803 18 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 19 O 8.190567 -0.042486 0.255654 -0.035467 -0.050949 20 O -0.042486 8.190565 0.255654 -0.035467 -0.050949 21 C 0.255654 0.255654 4.669071 0.366229 0.360618 22 H -0.035467 -0.035467 0.366229 0.618279 -0.072751 23 H -0.050949 -0.050949 0.360618 -0.072751 0.665555 Mulliken charges: 1 1 C -0.110655 2 C -0.149472 3 C -0.149470 4 C -0.110655 5 H 0.115827 6 H 0.115827 7 C 0.074773 8 H 0.168166 9 C 0.074775 10 H 0.168166 11 H 0.122806 12 H 0.122806 13 C -0.285525 14 H 0.146537 15 H 0.146380 16 C -0.285525 17 H 0.146537 18 H 0.146380 19 O -0.473954 20 O -0.473954 21 C 0.199142 22 H 0.150540 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005171 2 C -0.026665 3 C -0.026664 4 C 0.005171 7 C 0.242939 9 C 0.242940 13 C 0.007392 16 C 0.007392 19 O -0.473954 20 O -0.473954 21 C 0.490232 APT charges: 1 1 C -0.099193 2 C 0.123517 3 C 0.123517 4 C -0.099191 5 H 0.001913 6 H 0.001912 7 C 0.345735 8 H 0.008174 9 C 0.345738 10 H 0.008173 11 H -0.027089 12 H -0.027089 13 C 0.068948 14 H -0.021302 15 H -0.041897 16 C 0.068947 17 H -0.021302 18 H -0.041897 19 O -0.678504 20 O -0.678505 21 C 0.788410 22 H -0.078324 23 H -0.070691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097281 2 C 0.096428 3 C 0.096428 4 C -0.097279 7 C 0.353909 9 C 0.353911 13 C 0.005749 16 C 0.005749 19 O -0.678504 20 O -0.678505 21 C 0.639394 Electronic spatial extent (au): = 1462.8815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2909 Y= 0.0000 Z= -0.2502 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= -2.5926 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5901 YY= -1.7848 ZZ= 3.3748 XY= 0.0000 XZ= -2.5926 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3328 YYY= 0.0000 ZZZ= -4.5902 XYY= 4.5856 XXY= -0.0001 XXZ= 2.3251 XZZ= -4.2920 YZZ= 0.0000 YYZ= -4.6299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3461 YYYY= -454.0211 ZZZZ= -400.8196 XXXY= 0.0000 XXXZ= -25.2454 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4214 ZZZY= 0.0000 XXYY= -270.3074 XXZZ= -230.4599 YYZZ= -137.0181 XXYZ= 0.0000 YYXZ= -2.4754 ZZXY= 0.0000 N-N= 6.505320995037D+02 E-N=-2.466032672458D+03 KE= 4.958567096892D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890010 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765908 1.721679 16 O -0.733697 1.473754 17 O -0.728679 1.513932 18 O -0.643757 1.895237 19 O -0.614529 1.756495 20 O -0.603990 1.457235 21 O -0.584677 1.408520 22 O -0.532374 1.336071 23 O -0.511539 1.178826 24 O -0.494178 0.996042 25 O -0.470197 1.352488 26 O -0.446710 1.573927 27 O -0.443555 1.142932 28 O -0.441041 1.573843 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719092 32 O -0.384148 1.292330 33 O -0.373290 1.575273 34 O -0.355256 2.366358 35 O -0.348820 1.413682 36 O -0.328582 1.797049 37 O -0.319427 1.470109 38 O -0.317080 1.391306 39 O -0.286260 1.368457 40 O -0.198006 1.279524 41 O -0.185597 1.798749 42 V -0.006986 1.479520 43 V 0.010188 1.673712 44 V 0.083783 0.940068 45 V 0.112324 0.984492 46 V 0.119133 1.770294 47 V 0.122464 1.842753 48 V 0.123157 0.999981 49 V 0.135170 1.073462 50 V 0.144242 1.535469 51 V 0.145255 1.041194 52 V 0.163943 1.653338 53 V 0.171441 1.388376 54 V 0.177644 1.367822 55 V 0.192703 1.270995 56 V 0.197770 2.353412 57 V 0.202999 1.219640 58 V 0.228885 1.314345 59 V 0.236115 1.143570 60 V 0.242720 1.412642 61 V 0.249113 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326616 1.752358 65 V 0.370131 2.525589 66 V 0.432156 1.929566 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616029 70 V 0.508304 2.036351 71 V 0.523165 2.095554 72 V 0.546530 2.522551 73 V 0.547872 1.755727 74 V 0.548666 2.108128 75 V 0.568906 2.371562 76 V 0.579343 2.171884 77 V 0.607431 2.323811 78 V 0.613353 1.950963 79 V 0.618227 1.942485 80 V 0.636308 2.358936 81 V 0.663089 2.521658 82 V 0.678632 2.532017 83 V 0.712834 2.399481 84 V 0.722925 2.418521 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775361 2.174662 88 V 0.795744 2.393633 89 V 0.798767 2.614799 90 V 0.810710 2.532994 91 V 0.828471 2.500804 92 V 0.842101 2.285848 93 V 0.854431 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597046 96 V 0.884446 2.489191 97 V 0.885197 2.711072 98 V 0.887091 2.868282 99 V 0.898059 2.577242 100 V 0.913854 2.700570 101 V 0.937164 2.656117 102 V 0.940304 2.589415 103 V 0.951231 2.714860 104 V 1.007935 2.256289 105 V 1.014396 2.336392 106 V 1.022946 2.836178 107 V 1.027243 2.464831 108 V 1.092079 3.076151 109 V 1.099200 2.654375 110 V 1.114141 2.823477 111 V 1.149189 2.615966 112 V 1.151870 2.999835 113 V 1.189460 2.470839 114 V 1.204057 2.548187 115 V 1.251287 2.394799 116 V 1.264382 2.522627 117 V 1.367255 2.620161 118 V 1.370462 2.851689 119 V 1.398322 2.557513 120 V 1.427026 2.655143 121 V 1.432158 2.569738 122 V 1.438589 2.643856 123 V 1.475730 2.604522 124 V 1.492045 2.727363 125 V 1.526433 2.731813 126 V 1.585309 2.729135 127 V 1.639993 2.848137 128 V 1.661091 2.867842 129 V 1.720443 2.847258 130 V 1.723416 2.956527 131 V 1.758439 2.890012 132 V 1.770886 3.084055 133 V 1.794190 3.089672 134 V 1.859999 3.080319 135 V 1.877782 3.223030 136 V 1.885341 3.369076 137 V 1.908421 3.243965 138 V 1.935610 3.247704 139 V 1.958242 3.419396 140 V 1.976520 3.549616 141 V 1.978375 3.699008 142 V 1.981002 3.552039 143 V 2.000532 3.502375 144 V 2.019361 3.666529 145 V 2.041612 3.521272 146 V 2.088900 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517951 149 V 2.160177 3.640516 150 V 2.230132 3.506013 151 V 2.254873 3.549661 152 V 2.262019 3.557625 153 V 2.279917 3.600182 154 V 2.291930 3.680422 155 V 2.309603 3.817272 156 V 2.318553 3.601926 157 V 2.371156 3.779127 158 V 2.401506 3.844964 159 V 2.434346 3.875040 160 V 2.448083 3.771374 161 V 2.451442 3.854213 162 V 2.484073 3.927498 163 V 2.522236 3.909224 164 V 2.545375 4.007347 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262189 168 V 2.675684 4.223219 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765905 4.303006 173 V 2.803894 4.577672 174 V 2.866861 4.485885 175 V 2.879955 4.651920 176 V 2.944564 4.768120 177 V 3.105758 4.916566 178 V 3.131186 4.838698 179 V 4.006208 10.862411 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252026 10.394611 183 V 4.268091 10.250269 184 V 4.362062 10.479325 185 V 4.370181 10.258821 186 V 4.448581 10.340602 187 V 4.489346 10.367747 188 V 4.649646 10.705352 189 V 4.874495 11.552515 Total kinetic energy from orbitals= 4.958567096892D+02 Exact polarizability: 121.186 0.000 96.577 -6.402 0.000 86.091 Approx polarizability: 204.009 0.000 180.118 -8.213 0.000 127.241 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8016 -6.5945 0.0007 0.0009 0.0012 1.2028 Low frequencies --- 12.4995 98.5319 123.3556 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5979614 5.1133685 9.0042622 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8015 98.5271 123.3522 Red. masses -- 6.9481 4.2689 2.4728 Frc consts -- 1.1447 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1523 173.0408 200.0747 Red. masses -- 4.5157 4.0352 1.8496 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4413 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.2553 278.3718 369.6588 Red. masses -- 6.9573 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6314 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8233 539.4735 592.9137 Red. masses -- 4.7173 4.0283 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5671 0.8382 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.03 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.03 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 19 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 20 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6405 707.3971 745.7502 Red. masses -- 5.4319 1.2350 5.6442 Frc consts -- 1.1354 0.3641 1.8494 IR Inten -- 0.8944 31.5987 1.8721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 5 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 7 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 8 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 18 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 23 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.8985 811.9916 834.9231 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7278 0.0034 19.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1727 855.6472 875.8201 Red. masses -- 2.2466 1.4309 3.2614 Frc consts -- 0.9343 0.6172 1.4740 IR Inten -- 0.0201 0.2012 20.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8015 948.6680 961.8714 Red. masses -- 2.2214 3.1667 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6130 48.4338 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 5 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 6 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 7 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 8 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 10 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 19 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4973 1007.0705 1012.0919 Red. masses -- 1.7862 5.4123 1.7600 Frc consts -- 0.9750 3.2341 1.0622 IR Inten -- 12.9606 19.6838 7.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 1 0.51 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 6 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.13 -0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.33 12 1 -0.13 -0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2329 1053.6314 1071.1398 Red. masses -- 2.7684 1.9942 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1918 5.9462 96.9533 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 23 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2977 1111.4504 1158.1911 Red. masses -- 3.1548 1.7231 1.4831 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6390 0.6254 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 19 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 20 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 23 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5426 1184.7883 1206.1891 Red. masses -- 1.1410 1.1724 1.8401 Frc consts -- 0.9432 0.9696 1.5773 IR Inten -- 47.0468 0.0018 208.1833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 -0.10 0.23 0.09 6 1 -0.17 -0.38 0.15 -0.16 -0.36 0.15 -0.10 -0.23 0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 0.00 -0.01 -0.31 -0.31 0.18 11 1 0.18 0.02 -0.37 0.29 0.05 -0.46 0.10 0.00 -0.18 12 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 14 1 -0.06 0.28 0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 15 1 0.02 -0.03 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 17 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 18 1 0.02 0.03 -0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1208.1321 1236.3022 1298.8929 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2901 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2812 1318.7109 1371.3535 Red. masses -- 1.2656 1.9468 1.3133 Frc consts -- 1.2743 1.9946 1.4551 IR Inten -- 0.0002 6.0252 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 19 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 0.03 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 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4394 1453.8213 1464.5446 Red. masses -- 1.5891 2.5664 1.3329 Frc consts -- 1.8442 3.1959 1.6844 IR Inten -- 2.7743 81.0564 4.2214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.8117 1521.1439 1540.2788 Red. masses -- 1.9113 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0209 1.3329 6.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5859 1583.0415 1601.7209 Red. masses -- 2.9913 1.0960 3.6476 Frc consts -- 4.2868 1.6183 5.5136 IR Inten -- 8.0766 7.1229 1.9657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 18 1 -0.28 0.08 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4121 3020.9180 3036.3348 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8095 IR Inten -- 20.5767 106.5972 72.4726 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 0.01 -0.01 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 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 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 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.11 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2422 3069.1074 3087.3754 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5513 7.6592 35.9152 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 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 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4881 3159.2506 3171.8827 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9158 5.7989 49.5620 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 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 -- 3185.8056 3290.9163 3307.6547 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7669 0.0857 1.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 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 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 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 0.00 23 1 0.00 0.00 0.00 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 -- 944.871821782.046271902.36665 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00000 Z 0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91004 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.3 (Joules/Mol) 121.69915 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.48 194.45 248.97 287.86 (Kelvin) 351.43 400.51 531.86 730.64 776.18 853.07 856.99 1017.79 1072.97 1126.41 1168.27 1201.27 1208.82 1231.08 1260.11 1330.58 1364.92 1383.92 1384.82 1448.95 1456.17 1470.76 1515.94 1541.13 1575.89 1599.13 1666.38 1704.29 1704.64 1735.43 1738.23 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.72 2107.15 2133.43 2188.58 2216.11 2243.89 2277.64 2304.52 4341.38 4346.42 4368.60 4404.44 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.89 4758.97 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429311D-73 -73.367228 -168.934285 Total V=0 0.689866D+16 15.838765 36.470104 Vib (Bot) 0.908978D-87 -87.041446 -200.420337 Vib (Bot) 1 0.208355D+01 0.318803 0.734071 Vib (Bot) 2 0.165540D+01 0.218902 0.504041 Vib (Bot) 3 0.150643D+01 0.177948 0.409741 Vib (Bot) 4 0.116345D+01 0.065748 0.151391 Vib (Bot) 5 0.996576D+00 -0.001490 -0.003430 Vib (Bot) 6 0.801202D+00 -0.096258 -0.221642 Vib (Bot) 7 0.691258D+00 -0.160360 -0.369243 Vib (Bot) 8 0.492620D+00 -0.307488 -0.708016 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135105 Vib (Bot) 10 0.293831D+00 -0.531903 -1.224752 Vib (Bot) 11 0.253674D+00 -0.595723 -1.371704 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146065D+03 2.164546 4.984052 Vib (V=0) 1 0.264270D+01 0.422048 0.971801 Vib (V=0) 2 0.222926D+01 0.348161 0.801669 Vib (V=0) 3 0.208724D+01 0.319572 0.735842 Vib (V=0) 4 0.176634D+01 0.247074 0.568910 Vib (V=0) 5 0.161497D+01 0.208165 0.479318 Vib (V=0) 6 0.144442D+01 0.159693 0.367706 Vib (V=0) 7 0.135313D+01 0.131341 0.302423 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107995D+01 0.033402 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640677D+06 5.806639 13.370281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000159 0.000000016 0.000000270 2 6 0.000000173 0.000000034 0.000000388 3 6 0.000000111 0.000000049 0.000000369 4 6 0.000000066 -0.000000081 0.000000310 5 1 0.000000253 0.000000014 0.000000414 6 1 0.000000250 0.000000008 0.000000429 7 6 0.000000103 -0.000000090 -0.000000154 8 1 0.000000341 0.000000034 -0.000000146 9 6 0.000000049 0.000000004 -0.000000159 10 1 0.000000339 0.000000006 -0.000000098 11 1 0.000000022 0.000000020 0.000000158 12 1 0.000000006 0.000000035 0.000000140 13 6 -0.000000189 0.000000033 0.000000000 14 1 -0.000000219 -0.000000041 -0.000000093 15 1 -0.000000362 0.000000003 0.000000189 16 6 -0.000000194 -0.000000136 0.000000069 17 1 -0.000000235 0.000000050 -0.000000100 18 1 -0.000000358 0.000000024 0.000000191 19 8 0.000000069 0.000000065 -0.000000337 20 8 0.000000174 -0.000000023 -0.000000373 21 6 -0.000000322 -0.000000051 -0.000000480 22 1 0.000000010 0.000000007 -0.000000605 23 1 -0.000000246 0.000000018 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000605 RMS 0.000000214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000143 RMS 0.000000027 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30785 0.32287 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41332 0.41742 0.43946 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56538 0.56538 0.16959 -0.16959 0.14496 D67 D54 D56 R13 D3 1 -0.14496 0.11839 -0.11839 -0.11435 -0.11054 Angle between quadratic step and forces= 78.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37590 0.00000 0.00000 0.00000 0.00000 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37590 0.00000 0.00000 -0.00001 -0.00001 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44113 0.00000 0.00000 0.00003 0.00003 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44113 0.00000 0.00000 0.00003 0.00003 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A7 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A8 1.63579 0.00000 0.00000 0.00000 0.00000 1.63578 A9 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A10 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A13 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A14 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A15 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54413 0.00000 0.00000 0.00000 0.00000 1.54414 A20 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A21 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A22 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A25 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A26 1.54413 0.00000 0.00000 0.00000 0.00000 1.54414 A27 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A28 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A29 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A32 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A40 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15567 0.00000 0.00000 0.00000 0.00000 2.15568 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05554 0.00000 0.00000 -0.00001 -0.00001 1.05553 A54 1.82399 0.00000 0.00000 -0.00001 -0.00001 1.82398 A55 1.82399 0.00000 0.00000 -0.00001 -0.00001 1.82398 D1 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D2 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D4 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D5 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25622 D12 0.98652 0.00000 0.00000 0.00000 0.00000 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87103 0.00000 0.00000 0.00000 0.00000 0.87103 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D17 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D18 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D19 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D21 -2.75004 0.00000 0.00000 0.00000 0.00000 -2.75003 D22 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D23 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D24 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D25 -2.95582 0.00000 0.00000 0.00000 0.00000 -2.95582 D26 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D27 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D28 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D29 1.13883 0.00000 0.00000 0.00000 0.00000 1.13883 D30 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D31 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D32 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D33 -0.60092 0.00000 0.00000 0.00000 0.00000 -0.60093 D34 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D35 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D36 1.25622 0.00000 0.00000 0.00000 0.00000 1.25621 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D39 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D40 1.13514 0.00000 0.00000 0.00000 0.00000 1.13514 D41 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D44 2.75003 0.00000 0.00000 0.00000 0.00000 2.75003 D45 -1.53598 0.00000 0.00000 0.00000 0.00000 -1.53597 D46 0.56921 0.00000 0.00000 0.00000 0.00000 0.56921 D47 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D48 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D49 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D50 -0.83118 0.00000 0.00000 0.00000 0.00000 -0.83118 D51 1.16600 0.00000 0.00000 0.00000 0.00000 1.16600 D52 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76578 0.00000 0.00000 0.00000 0.00000 -1.76578 D55 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D56 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D59 -2.00976 0.00000 0.00000 0.00000 0.00000 -2.00976 D60 2.50765 0.00000 0.00000 0.00000 0.00000 2.50764 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91000 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D63 2.69580 0.00000 0.00000 -0.00001 -0.00001 2.69580 D64 0.09893 0.00000 0.00000 -0.00001 -0.00001 0.09893 D65 1.91000 0.00000 0.00000 0.00001 0.00001 1.91001 D66 -0.09893 0.00000 0.00000 0.00001 0.00001 -0.09892 D67 -2.69581 0.00000 0.00000 0.00001 0.00001 -2.69580 D68 -1.77124 0.00000 0.00000 0.00001 0.00001 -1.77124 D69 2.49223 0.00000 0.00000 0.00001 0.00001 2.49223 D70 0.42031 0.00000 0.00000 0.00001 0.00001 0.42032 D71 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 D73 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D74 -2.15999 0.00000 0.00000 0.00000 0.00000 -2.15999 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D77 2.08918 0.00000 0.00000 0.00000 0.00000 2.08918 D78 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D81 1.26778 0.00000 0.00000 -0.00001 -0.00001 1.26777 D82 1.77124 0.00000 0.00000 0.00000 0.00000 1.77124 D83 -0.42032 0.00000 0.00000 0.00000 0.00000 -0.42032 D84 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 D85 0.45443 0.00000 0.00000 0.00000 0.00000 0.45443 D86 -1.26778 0.00000 0.00000 0.00001 0.00001 -1.26777 D87 -0.15840 0.00000 0.00000 0.00001 0.00001 -0.15839 D88 -2.24093 0.00000 0.00000 0.00001 0.00001 -2.24092 D89 1.92719 0.00000 0.00000 0.00001 0.00001 1.92720 D90 0.15840 0.00000 0.00000 -0.00001 -0.00001 0.15839 D91 2.24093 0.00000 0.00000 -0.00001 -0.00001 2.24092 D92 -1.92719 0.00000 0.00000 -0.00001 -0.00001 -1.92720 D93 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D94 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D95 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D96 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D97 2.59452 0.00000 0.00000 0.00001 0.00001 2.59452 D98 -2.59452 0.00000 0.00000 -0.00001 -0.00001 -2.59452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.335994D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3501 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3501 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4539 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2857 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7788 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9691 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2218 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.251 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6509 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7236 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5335 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.969 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.251 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.651 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7235 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5335 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4539 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7788 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2857 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4724 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8162 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8894 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1126 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2776 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9925 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8162 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4723 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8894 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1126 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9925 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.2776 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.492 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6855 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7304 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.669 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6653 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5111 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7304 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.492 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6855 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6653 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2791 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6691 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5111 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8819 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8819 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7873 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8868 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7873 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8868 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4779 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.507 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.5071 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2503 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6751 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4306 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8364 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5885 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4828 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1591 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1591 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9758 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5233 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0792 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9061 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4052 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0389 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5996 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9013 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6547 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6133 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5655 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0047 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0261 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.926 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3558 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.575 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6228 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.807 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2502 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8365 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6751 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5883 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4304 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4829 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5232 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9759 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0792 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4051 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.906 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0389 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9013 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5996 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6546 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5653 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.005 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6131 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.926 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3557 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0262 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6229 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8069 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.575 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1718 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1505 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1719 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6775 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1506 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6776 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4349 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4582 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6684 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4348 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6684 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4583 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4848 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.7942 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.0821 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7586 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7012 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7583 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0001 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5404 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7015 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5401 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.0002 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0367 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.6384 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4846 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.0823 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.7944 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0368 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.6383 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0757 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) -128.3957 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) 110.4198 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0757 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3956 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.4198 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) -90.3248 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) -27.6344 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) 27.6344 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) 90.3248 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6548 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d)|C9H12O2|JA1915|01- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.1182595292,0.7045420039,-0.65 67021168|C,1.1758750139,1.3646167667,0.1171661395|C,1.1762942832,-1.36 44360764,0.11565393|C,2.1184752842,-0.7032145571,-0.6574823538|H,2.683 7058339,1.2455546384,-1.4129898157|H,2.6840874845,-1.2432149384,-1.414 3692014|C,-0.739962429,0.6950271196,-0.997881471|H,-0.460113281,1.3455 267369,-1.8096970456|C,-0.7397514036,-0.6941937457,-0.9986522112|H,-0. 4597029586,-1.3437075794,-1.8111878858|H,1.0741746135,-2.4445663249,0. 0209758876|H,1.0734247066,2.4448201416,0.0236862397|C,0.7294658825,-0. 779803226,1.4400943693|H,-0.2534044285,-1.1845584916,1.7053559519|H,1. 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WONDERLAND Job cpu time: 0 days 0 hours 9 minutes 51.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 14:55:11 2017.