Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5784. 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 20-Feb-2018 ****************************************** %chk=H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\TSOpt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19134 1.36403 0.07873 C -1.19148 -1.36404 0.07859 C -0.78724 0.77875 1.41626 H 0.18591 1.18354 1.71257 H -1.50091 1.14166 2.16757 C -0.78722 -0.77894 1.41615 H 0.186 -1.18375 1.71222 H -1.50073 -1.14198 2.16754 H -1.08707 -2.44358 -0.01259 H -1.08682 2.44357 -0.01233 C 0.75578 -0.6948 -0.97243 H 0.50079 -1.34239 -1.7941 C 0.75578 0.69489 -0.97234 H 0.50081 1.34258 -1.79394 C -2.11039 -0.70335 -0.72308 H -2.65348 -1.24405 -1.49469 C -2.11032 0.70353 -0.72302 H -2.65333 1.24434 -1.4946 O 1.81314 -1.14796 -0.18713 O 1.81315 1.14796 -0.18698 C 2.40212 -0.00004 0.41748 H 3.48581 -0.00003 0.23973 H 2.19859 -0.00011 1.49749 Add virtual bond connecting atoms C11 and C2 Dist= 4.37D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.37D+00. Add virtual bond connecting atoms H23 and H4 Dist= 4.43D+00. Add virtual bond connecting atoms H23 and H7 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5149 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.3116 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3869 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5149 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3118 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.3869 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.098 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.5577 calculate D2E/DX2 analytically ! ! R12 R(4,23) 2.3448 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.3447 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0768 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3897 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0768 calculate D2E/DX2 analytically ! ! R20 R(13,20) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0875 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4069 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0875 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4248 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4248 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 115.5603 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 93.7229 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 120.2088 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 99.6819 calculate D2E/DX2 analytically ! ! A5 A(10,1,17) 119.1844 calculate D2E/DX2 analytically ! ! A6 A(13,1,17) 99.0572 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5604 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 93.7169 calculate D2E/DX2 analytically ! ! A9 A(6,2,15) 120.2108 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 99.6859 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 119.1841 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 99.0551 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.4643 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.6434 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 112.7244 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 105.685 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 111.6988 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.3045 calculate D2E/DX2 analytically ! ! A19 A(3,4,23) 123.4693 calculate D2E/DX2 analytically ! ! A20 A(2,6,3) 112.7242 calculate D2E/DX2 analytically ! ! A21 A(2,6,7) 109.4619 calculate D2E/DX2 analytically ! ! A22 A(2,6,8) 107.6453 calculate D2E/DX2 analytically ! ! A23 A(3,6,7) 111.6993 calculate D2E/DX2 analytically ! ! A24 A(3,6,8) 109.3047 calculate D2E/DX2 analytically ! ! A25 A(7,6,8) 105.685 calculate D2E/DX2 analytically ! ! A26 A(6,7,23) 123.4761 calculate D2E/DX2 analytically ! ! A27 A(2,11,12) 88.4731 calculate D2E/DX2 analytically ! ! A28 A(2,11,13) 106.8257 calculate D2E/DX2 analytically ! ! A29 A(2,11,19) 106.7929 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 126.9736 calculate D2E/DX2 analytically ! ! A31 A(12,11,19) 114.4761 calculate D2E/DX2 analytically ! ! A32 A(13,11,19) 108.9842 calculate D2E/DX2 analytically ! ! A33 A(1,13,11) 106.8278 calculate D2E/DX2 analytically ! ! A34 A(1,13,14) 88.4741 calculate D2E/DX2 analytically ! ! A35 A(1,13,20) 106.7918 calculate D2E/DX2 analytically ! ! A36 A(11,13,14) 126.9723 calculate D2E/DX2 analytically ! ! A37 A(11,13,20) 108.9847 calculate D2E/DX2 analytically ! ! A38 A(14,13,20) 114.4754 calculate D2E/DX2 analytically ! ! A39 A(2,15,16) 120.2747 calculate D2E/DX2 analytically ! ! A40 A(2,15,17) 118.4442 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.8177 calculate D2E/DX2 analytically ! ! A42 A(1,17,15) 118.4436 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 120.2751 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.8176 calculate D2E/DX2 analytically ! ! A45 A(11,19,21) 106.913 calculate D2E/DX2 analytically ! ! A46 A(13,20,21) 106.9129 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3515 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8303 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.9006 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8303 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.9007 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 109.9875 calculate D2E/DX2 analytically ! ! A53 A(4,23,7) 60.6365 calculate D2E/DX2 analytically ! ! A54 A(4,23,21) 104.4224 calculate D2E/DX2 analytically ! ! A55 A(7,23,21) 104.4177 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -47.6316 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 66.7804 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) -172.602 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 54.9564 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 169.3684 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -70.0141 calculate D2E/DX2 analytically ! ! D7 D(17,1,3,4) 157.6905 calculate D2E/DX2 analytically ! ! D8 D(17,1,3,5) -87.8975 calculate D2E/DX2 analytically ! ! D9 D(17,1,3,6) 32.7201 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 64.9058 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -166.7416 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,20) -51.5991 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) -178.3684 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) -50.0157 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,20) 65.1268 calculate D2E/DX2 analytically ! ! D16 D(17,1,13,11) -56.4906 calculate D2E/DX2 analytically ! ! D17 D(17,1,13,14) 71.8621 calculate D2E/DX2 analytically ! ! D18 D(17,1,13,20) -172.9955 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) -34.5378 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 159.2873 calculate D2E/DX2 analytically ! ! D21 D(10,1,17,15) 171.6907 calculate D2E/DX2 analytically ! ! D22 D(10,1,17,18) 5.5157 calculate D2E/DX2 analytically ! ! D23 D(13,1,17,15) 65.1858 calculate D2E/DX2 analytically ! ! D24 D(13,1,17,18) -100.9892 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) 172.6104 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 47.6411 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -66.7707 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 70.0211 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -54.9482 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -169.36 calculate D2E/DX2 analytically ! ! D31 D(15,2,6,3) -32.7073 calculate D2E/DX2 analytically ! ! D32 D(15,2,6,7) -157.6766 calculate D2E/DX2 analytically ! ! D33 D(15,2,6,8) 87.9116 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 166.7387 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -64.908 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,19) 51.5958 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) 50.0135 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) 178.3668 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,19) -65.1295 calculate D2E/DX2 analytically ! ! D40 D(15,2,11,12) -71.8646 calculate D2E/DX2 analytically ! ! D41 D(15,2,11,13) 56.4887 calculate D2E/DX2 analytically ! ! D42 D(15,2,11,19) 172.9924 calculate D2E/DX2 analytically ! ! D43 D(6,2,15,16) -159.2896 calculate D2E/DX2 analytically ! ! D44 D(6,2,15,17) 34.5346 calculate D2E/DX2 analytically ! ! D45 D(9,2,15,16) -5.5135 calculate D2E/DX2 analytically ! ! D46 D(9,2,15,17) -171.6892 calculate D2E/DX2 analytically ! ! D47 D(11,2,15,16) 100.9947 calculate D2E/DX2 analytically ! ! D48 D(11,2,15,17) -65.181 calculate D2E/DX2 analytically ! ! D49 D(1,3,4,23) -101.6812 calculate D2E/DX2 analytically ! ! D50 D(5,3,4,23) 142.6519 calculate D2E/DX2 analytically ! ! D51 D(6,3,4,23) 23.8814 calculate D2E/DX2 analytically ! ! D52 D(1,3,6,2) -0.0081 calculate D2E/DX2 analytically ! ! D53 D(1,3,6,7) 123.732 calculate D2E/DX2 analytically ! ! D54 D(1,3,6,8) -119.6722 calculate D2E/DX2 analytically ! ! D55 D(4,3,6,2) -123.751 calculate D2E/DX2 analytically ! ! D56 D(4,3,6,7) -0.0109 calculate D2E/DX2 analytically ! ! D57 D(4,3,6,8) 116.5849 calculate D2E/DX2 analytically ! ! D58 D(5,3,6,2) 119.6536 calculate D2E/DX2 analytically ! ! D59 D(5,3,6,7) -116.6063 calculate D2E/DX2 analytically ! ! D60 D(5,3,6,8) -0.0105 calculate D2E/DX2 analytically ! ! D61 D(3,4,23,7) -25.8284 calculate D2E/DX2 analytically ! ! D62 D(3,4,23,21) 72.8157 calculate D2E/DX2 analytically ! ! D63 D(2,6,7,23) 101.694 calculate D2E/DX2 analytically ! ! D64 D(3,6,7,23) -23.8671 calculate D2E/DX2 analytically ! ! D65 D(8,6,7,23) -142.638 calculate D2E/DX2 analytically ! ! D66 D(6,7,23,4) 25.8223 calculate D2E/DX2 analytically ! ! D67 D(6,7,23,21) -72.8296 calculate D2E/DX2 analytically ! ! D68 D(2,11,13,1) 0.0005 calculate D2E/DX2 analytically ! ! D69 D(2,11,13,14) -101.1192 calculate D2E/DX2 analytically ! ! D70 D(2,11,13,20) 115.0393 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) 101.1177 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,14) -0.002 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,20) -143.8435 calculate D2E/DX2 analytically ! ! D74 D(19,11,13,1) -115.0382 calculate D2E/DX2 analytically ! ! D75 D(19,11,13,14) 143.8421 calculate D2E/DX2 analytically ! ! D76 D(19,11,13,20) 0.0006 calculate D2E/DX2 analytically ! ! D77 D(2,11,19,21) -109.4134 calculate D2E/DX2 analytically ! ! D78 D(12,11,19,21) 154.4559 calculate D2E/DX2 analytically ! ! D79 D(13,11,19,21) 5.6464 calculate D2E/DX2 analytically ! ! D80 D(1,13,20,21) 109.4146 calculate D2E/DX2 analytically ! ! D81 D(11,13,20,21) -5.6474 calculate D2E/DX2 analytically ! ! D82 D(14,13,20,21) -154.4542 calculate D2E/DX2 analytically ! ! D83 D(2,15,17,1) -0.0007 calculate D2E/DX2 analytically ! ! D84 D(2,15,17,18) 166.2392 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,1) -166.2413 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) -0.0014 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,20) -9.0371 calculate D2E/DX2 analytically ! ! D88 D(11,19,21,22) -128.4098 calculate D2E/DX2 analytically ! ! D89 D(11,19,21,23) 110.4599 calculate D2E/DX2 analytically ! ! D90 D(13,20,21,19) 9.0375 calculate D2E/DX2 analytically ! ! D91 D(13,20,21,22) 128.4102 calculate D2E/DX2 analytically ! ! D92 D(13,20,21,23) -110.4594 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,4) -90.3785 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,7) -27.5498 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,4) 27.5498 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,7) 90.3785 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,4) 148.5856 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,7) -148.5857 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 -1.191336 1.364030 0.078725 2 6 0 -1.191480 -1.364040 0.078592 3 6 0 -0.787243 0.778752 1.416256 4 1 0 0.185905 1.183539 1.712568 5 1 0 -1.500911 1.141659 2.167571 6 6 0 -0.787217 -0.778940 1.416148 7 1 0 0.185996 -1.183745 1.712217 8 1 0 -1.500734 -1.141977 2.167543 9 1 0 -1.087072 -2.443578 -0.012589 10 1 0 -1.086815 2.443568 -0.012334 11 6 0 0.755776 -0.694795 -0.972434 12 1 0 0.500786 -1.342386 -1.794104 13 6 0 0.755776 0.694891 -0.972337 14 1 0 0.500810 1.342577 -1.793940 15 6 0 -2.110394 -0.703354 -0.723082 16 1 0 -2.653484 -1.244045 -1.494691 17 6 0 -2.110317 0.703527 -0.723021 18 1 0 -2.653329 1.244343 -1.494596 19 8 0 1.813144 -1.147962 -0.187125 20 8 0 1.813148 1.147960 -0.186979 21 6 0 2.402121 -0.000038 0.417481 22 1 0 3.485812 -0.000027 0.239726 23 1 0 2.198590 -0.000107 1.497489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728070 0.000000 3 C 1.514870 2.558185 0.000000 4 H 2.144484 3.325241 1.094838 0.000000 5 H 2.123338 3.276905 1.097952 1.747607 0.000000 6 C 2.558189 1.514869 1.557692 2.210465 2.182360 7 H 3.325131 2.144453 2.210471 2.367284 2.908695 8 H 3.277035 2.123362 2.182361 2.908570 2.283636 9 H 3.810130 1.088401 3.537641 4.213385 4.216430 10 H 1.088402 3.810131 2.214097 2.486519 2.572631 11 C 3.022406 2.311785 3.202825 3.325978 4.280751 12 H 3.700737 2.524128 4.057666 4.333151 5.086466 13 C 2.311650 3.022491 2.844876 2.787875 3.892462 14 H 2.524023 3.700810 3.504617 3.524210 4.443065 15 C 2.400341 1.386936 2.919612 3.842622 3.483018 16 H 3.378694 2.151063 4.006017 4.923597 4.520196 17 C 1.386934 2.400350 2.516484 3.381588 2.986446 18 H 2.151067 3.378696 3.488855 4.283789 3.840583 19 O 3.925262 3.024080 3.611796 3.419450 4.665824 20 O 3.023939 3.925361 3.077127 2.501492 4.065333 21 C 3.858545 3.858668 3.431633 2.826609 4.427183 22 H 4.874658 4.874788 4.499969 3.802562 5.466941 23 H 3.919867 3.919969 3.086814 2.344819 3.929243 6 7 8 9 10 6 C 0.000000 7 H 1.094837 0.000000 8 H 1.097951 1.747605 0.000000 9 H 2.214096 2.486531 2.572597 0.000000 10 H 3.537637 4.213256 4.216554 4.887146 0.000000 11 C 2.844861 2.787664 3.892463 2.715812 3.763809 12 H 3.504589 3.523996 4.443072 2.628253 4.475336 13 C 3.202790 3.325771 4.280744 3.763933 2.715625 14 H 4.057649 4.332961 5.086505 4.475439 2.628089 15 C 2.516509 3.381548 2.986601 2.140179 3.384671 16 H 3.488876 4.283753 3.840730 2.467621 4.272040 17 C 2.919648 3.842556 3.483222 3.384673 2.140181 18 H 4.006055 4.923518 4.520427 4.272033 2.467632 19 O 3.077099 2.501278 4.065253 3.181248 4.619459 20 O 3.611767 3.419271 4.665769 4.619614 3.181020 21 C 3.431603 2.826431 4.427078 4.281392 4.281194 22 H 4.499939 3.802394 5.466824 5.190941 5.190723 23 H 3.086785 2.344705 3.929101 4.364225 4.364058 11 12 13 14 15 11 C 0.000000 12 H 1.076817 0.000000 13 C 1.389686 2.211519 0.000000 14 H 2.211507 2.684963 1.076818 0.000000 15 C 2.877009 2.893737 3.198773 3.485822 0.000000 16 H 3.492489 3.169974 3.956688 4.090200 1.087508 17 C 3.198750 3.485805 2.876929 2.893655 1.406881 18 H 3.956628 4.090148 3.492370 3.169834 2.164148 19 O 1.392874 2.083858 2.265103 3.241429 3.984856 20 O 2.265110 3.241445 1.392873 2.083850 4.371379 21 C 2.263847 3.210620 2.263840 3.210605 4.707263 22 H 3.066779 3.853410 3.066774 3.853391 5.721817 23 H 2.943607 3.939395 2.943599 3.939386 4.898248 16 17 18 19 20 16 H 0.000000 17 C 2.164149 0.000000 18 H 2.488388 1.087507 0.000000 19 O 4.655075 4.371355 5.232780 0.000000 20 O 5.232839 3.984776 4.654951 2.295922 0.000000 21 C 5.546449 4.707212 5.546359 1.424841 1.424837 22 H 6.499749 5.721759 6.499645 2.073108 2.073103 23 H 5.834650 4.898208 5.834582 2.074624 2.074622 21 22 23 21 C 0.000000 22 H 1.098173 0.000000 23 H 1.099019 1.799697 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 -1.191336 1.364030 0.078725 2 6 0 -1.191480 -1.364040 0.078592 3 6 0 -0.787243 0.778752 1.416256 4 1 0 0.185905 1.183539 1.712568 5 1 0 -1.500911 1.141659 2.167571 6 6 0 -0.787217 -0.778940 1.416148 7 1 0 0.185996 -1.183745 1.712217 8 1 0 -1.500734 -1.141977 2.167543 9 1 0 -1.087072 -2.443578 -0.012589 10 1 0 -1.086815 2.443568 -0.012334 11 6 0 0.755776 -0.694795 -0.972434 12 1 0 0.500786 -1.342386 -1.794104 13 6 0 0.755776 0.694891 -0.972337 14 1 0 0.500810 1.342577 -1.793940 15 6 0 -2.110394 -0.703354 -0.723082 16 1 0 -2.653484 -1.244045 -1.494691 17 6 0 -2.110317 0.703527 -0.723021 18 1 0 -2.653329 1.244343 -1.494596 19 8 0 1.813144 -1.147962 -0.187125 20 8 0 1.813148 1.147960 -0.186979 21 6 0 2.402121 -0.000038 0.417481 22 1 0 3.485812 -0.000027 0.239726 23 1 0 2.198590 -0.000107 1.497489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116170 1.0147270 0.9502864 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.251298599469 2.577643339574 0.148768781993 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 -2.251298599469 2.577643339574 0.148768781993 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 -2.251298599469 2.577643339574 0.148768781993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.251298599469 2.577643339574 0.148768781993 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.251571342136 -2.577661831735 0.148517448418 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 -2.251571342136 -2.577661831735 0.148517448418 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 -2.251571342136 -2.577661831735 0.148517448418 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.251571342136 -2.577661831735 0.148517448418 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.487673630719 1.471628115822 2.676336066238 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 -1.487673630719 1.471628115822 2.676336066238 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 -1.487673630719 1.471628115822 2.676336066238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.487673630719 1.471628115822 2.676336066238 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.351309668353 2.236564466060 3.236284596125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.351309668353 2.236564466060 3.236284596125 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.836310617767 2.157423120273 4.096115655767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -2.836310617767 2.157423120273 4.096115655767 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.487624853052 -1.471983163571 2.676131975816 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -1.487624853052 -1.471983163571 2.676131975816 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -1.487624853052 -1.471983163571 2.676131975816 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.487624853052 -1.471983163571 2.676131975816 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.351481093601 -2.236953972723 3.235621302253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.351481093601 -2.236953972723 3.235621302253 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.835976656997 -2.158023506966 4.096062743435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.835976656997 -2.158023506966 4.096062743435 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.054269062230 -4.617693025587 -0.023789670105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.054269062230 -4.617693025587 -0.023789670105 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.053782288158 4.617674485782 -0.023307789941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.053782288158 4.617674485782 -0.023307789941 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 1.428209361095 -1.312972509980 -1.837633850125 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 C11 Shell 30 SP 3 bf 74 - 77 1.428209361095 -1.312972509980 -1.837633850125 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 C11 Shell 31 SP 1 bf 78 - 81 1.428209361095 -1.312972509980 -1.837633850125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 1.428209361095 -1.312972509980 -1.837633850125 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 0.946347946796 -2.536742087954 -3.390365121733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 0.946347946796 -2.536742087954 -3.390365121733 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 1.428209677997 1.313153440725 -1.837450546690 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 36 SP 3 bf 91 - 94 1.428209677997 1.313153440725 -1.837450546690 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 37 SP 1 bf 95 - 98 1.428209677997 1.313153440725 -1.837450546690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 1.428209677997 1.313153440725 -1.837450546690 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.946393912496 2.537102658971 -3.390055206647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.946393912496 2.537102658971 -3.390055206647 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.988066991149 -1.329146022356 -1.366426859437 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.988066991149 -1.329146022356 -1.366426859437 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.988066991149 -1.329146022356 -1.366426859437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.988066991149 -1.329146022356 -1.366426859437 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.014358479956 -2.350903811027 -2.824556551107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.014358479956 -2.350903811027 -2.824556551107 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.987921161415 1.329473769187 -1.366311586143 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.987921161415 1.329473769187 -1.366311586143 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.987921161415 1.329473769187 -1.366311586143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.987921161415 1.329473769187 -1.366311586143 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.014065004958 2.351468021297 -2.824377027125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.014065004958 2.351468021297 -2.824377027125 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.426345199433 -2.169334273562 -0.353614910434 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 3.426345199433 -2.169334273562 -0.353614910434 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 3.426345199433 -2.169334273562 -0.353614910434 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.426345199433 -2.169334273562 -0.353614910434 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.426353281895 2.169329528904 -0.353339010419 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 3.426353281895 2.169329528904 -0.353339010419 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 3.426353281895 2.169329528904 -0.353339010419 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.426353281895 2.169329528904 -0.353339010419 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.539350689772 -0.000072426504 0.788924847865 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 4.539350689772 -0.000072426504 0.788924847865 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 4.539350689772 -0.000072426504 0.788924847865 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.539350689772 -0.000072426504 0.788924847865 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.587229892448 -0.000051886640 0.453016579114 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 6.587229892448 -0.000051886640 0.453016579114 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.154732840204 -0.000202771195 2.829844189191 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 4.154732840204 -0.000202771195 2.829844189191 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 650.8667700242 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488661725 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.77D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 9.26D-03 3.12D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.10D-05 1.68D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.69D-07 5.23D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.94D-10 1.87D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-13 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17691 -19.17691 -10.29252 -10.23862 -10.23804 Alpha occ. eigenvalues -- -10.18627 -10.18625 -10.18005 -10.17987 -10.16911 Alpha occ. eigenvalues -- -10.16860 -1.10708 -1.01316 -0.82922 -0.76592 Alpha occ. eigenvalues -- -0.73380 -0.72872 -0.64390 -0.61450 -0.60401 Alpha occ. eigenvalues -- -0.58478 -0.53235 -0.51160 -0.49427 -0.47034 Alpha occ. eigenvalues -- -0.44700 -0.44359 -0.44136 -0.40547 -0.39788 Alpha occ. eigenvalues -- -0.38949 -0.38421 -0.37348 -0.35523 -0.34892 Alpha occ. eigenvalues -- -0.32847 -0.31930 -0.31716 -0.28618 -0.19796 Alpha occ. eigenvalues -- -0.18566 Alpha virt. eigenvalues -- -0.00671 0.01035 0.08409 0.11251 0.11928 Alpha virt. eigenvalues -- 0.12233 0.12340 0.13542 0.14420 0.14548 Alpha virt. eigenvalues -- 0.16373 0.17164 0.17787 0.19286 0.19769 Alpha virt. eigenvalues -- 0.20335 0.22910 0.23635 0.24287 0.24944 Alpha virt. eigenvalues -- 0.30484 0.31346 0.32636 0.37006 0.43232 Alpha virt. eigenvalues -- 0.47412 0.47785 0.49136 0.50851 0.52316 Alpha virt. eigenvalues -- 0.54654 0.54804 0.54875 0.56907 0.57951 Alpha virt. eigenvalues -- 0.60764 0.61346 0.61820 0.63662 0.66348 Alpha virt. eigenvalues -- 0.67891 0.71279 0.72318 0.74091 0.75229 Alpha virt. eigenvalues -- 0.77467 0.79565 0.79919 0.81079 0.82875 Alpha virt. eigenvalues -- 0.84275 0.85491 0.86471 0.88123 0.88499 Alpha virt. eigenvalues -- 0.88553 0.88751 0.89818 0.91419 0.93766 Alpha virt. eigenvalues -- 0.94056 0.95187 1.00846 1.01448 1.02275 Alpha virt. eigenvalues -- 1.02786 1.09268 1.09955 1.11416 1.15040 Alpha virt. eigenvalues -- 1.15263 1.19037 1.20460 1.25152 1.26469 Alpha virt. eigenvalues -- 1.36826 1.37056 1.39916 1.42736 1.43280 Alpha virt. eigenvalues -- 1.44024 1.47623 1.49296 1.52665 1.58578 Alpha virt. eigenvalues -- 1.64041 1.66177 1.72041 1.72242 1.75947 Alpha virt. eigenvalues -- 1.77147 1.79420 1.86029 1.87834 1.88549 Alpha virt. eigenvalues -- 1.90949 1.93692 1.95915 1.97612 1.97819 Alpha virt. eigenvalues -- 1.98219 2.00112 2.01881 2.04154 2.08914 Alpha virt. eigenvalues -- 2.12179 2.14175 2.16050 2.22966 2.25559 Alpha virt. eigenvalues -- 2.26303 2.27987 2.29239 2.31028 2.31877 Alpha virt. eigenvalues -- 2.37255 2.40204 2.43549 2.44810 2.45188 Alpha virt. eigenvalues -- 2.48438 2.52278 2.54656 2.59911 2.62743 Alpha virt. eigenvalues -- 2.64571 2.67608 2.69354 2.69449 2.73674 Alpha virt. eigenvalues -- 2.76574 2.80468 2.86756 2.87954 2.94472 Alpha virt. eigenvalues -- 3.10598 3.13183 4.00640 4.10768 4.12844 Alpha virt. eigenvalues -- 4.25239 4.26803 4.36283 4.37115 4.44933 Alpha virt. eigenvalues -- 4.49025 4.65068 4.87709 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17691 -19.17691 -10.29252 -10.23862 -10.23804 1 1 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 2 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 3 2PX 0.00001 0.00002 0.00003 -0.00010 0.00007 4 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 5 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 6 3S -0.00090 0.00072 -0.00080 0.00149 -0.00372 7 3PX -0.00004 -0.00012 -0.00019 0.00091 -0.00076 8 3PY 0.00042 -0.00026 0.00068 -0.00037 0.00138 9 3PZ -0.00007 -0.00022 -0.00038 0.00000 0.00002 10 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 11 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 12 4ZZ 0.00001 -0.00001 0.00004 -0.00013 0.00020 13 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 14 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 15 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00023 17 2S -0.00014 -0.00005 0.00012 -0.00041 -0.00085 18 2PX 0.00001 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 0.00114 0.00020 -0.00080 0.00148 0.00372 22 3PX -0.00002 -0.00013 -0.00019 0.00090 0.00077 23 3PY 0.00049 0.00003 -0.00068 0.00037 0.00138 24 3PZ -0.00004 -0.00023 -0.00038 0.00000 -0.00002 25 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 26 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00004 -0.00012 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 32 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 33 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 34 2PY 0.00001 0.00001 0.00004 0.00004 0.00001 35 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00028 36 3S 0.00044 0.00023 0.00051 -0.00023 -0.00029 37 3PX -0.00001 0.00012 0.00002 0.00054 -0.00142 38 3PY -0.00016 0.00012 0.00000 -0.00019 0.00084 39 3PZ -0.00042 0.00019 -0.00042 -0.00027 0.00057 40 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 41 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 42 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00017 43 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 44 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 45 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00003 46 4 H 1S -0.00008 0.00006 -0.00007 -0.00004 0.00018 47 2S 0.00022 -0.00039 0.00011 -0.00027 0.00024 48 5 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 49 2S 0.00011 -0.00006 0.00012 0.00049 -0.00083 50 6 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 51 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 52 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 53 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 54 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 55 3S -0.00028 0.00042 0.00051 -0.00023 0.00029 56 3PX 0.00007 0.00010 0.00002 0.00054 0.00142 57 3PY -0.00020 -0.00003 0.00000 0.00019 0.00084 58 3PZ 0.00046 -0.00003 -0.00042 -0.00027 -0.00057 59 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 60 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 61 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 62 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 63 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 64 4YZ 0.00001 0.00000 0.00002 0.00004 -0.00003 65 7 H 1S 0.00010 0.00002 -0.00007 -0.00004 -0.00018 66 2S -0.00038 -0.00024 0.00011 -0.00027 -0.00024 67 8 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 68 2S -0.00013 0.00000 0.00012 0.00049 0.00083 69 9 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 70 2S 0.00010 0.00000 -0.00025 -0.00006 0.00001 71 10 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 72 2S -0.00009 0.00005 -0.00025 -0.00006 -0.00001 73 11 C 1S 0.00001 0.00000 -0.00012 0.70110 0.70331 74 2S 0.00023 0.00021 -0.00038 0.03456 0.03566 75 2PX 0.00025 0.00010 0.00006 0.00041 0.00036 76 2PY -0.00012 -0.00009 -0.00014 -0.00024 0.00010 77 2PZ 0.00019 0.00008 0.00002 0.00060 0.00067 78 3S -0.00207 -0.00091 0.00089 -0.00715 -0.01908 79 3PX -0.00109 -0.00019 0.00066 0.00006 -0.00024 80 3PY 0.00052 0.00037 0.00057 0.00048 -0.00482 81 3PZ -0.00096 -0.00008 0.00081 -0.00080 -0.00268 82 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 83 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00590 84 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 85 4XY -0.00005 -0.00006 0.00004 -0.00009 0.00002 86 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 87 4YZ -0.00004 -0.00006 0.00000 0.00007 0.00001 88 12 H 1S 0.00006 0.00010 0.00006 -0.00026 -0.00012 89 2S -0.00003 0.00012 0.00039 0.00139 0.00070 90 13 C 1S -0.00001 0.00001 -0.00012 0.70297 -0.70144 91 2S -0.00010 0.00029 -0.00038 0.03465 -0.03557 92 2PX -0.00017 0.00020 0.00006 0.00041 -0.00036 93 2PY -0.00006 0.00014 0.00014 0.00024 0.00010 94 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 95 3S 0.00138 -0.00178 0.00089 -0.00720 0.01906 96 3PX 0.00087 -0.00069 0.00066 0.00006 0.00024 97 3PY 0.00028 -0.00058 -0.00057 -0.00047 -0.00482 98 3PZ 0.00081 -0.00053 0.00081 -0.00081 0.00268 99 4XX -0.00009 0.00008 0.00007 -0.00640 0.00610 100 4YY -0.00014 0.00003 -0.00003 -0.00646 0.00589 101 4ZZ -0.00006 0.00003 -0.00003 -0.00635 0.00603 102 4XY -0.00002 0.00008 -0.00004 0.00009 0.00002 103 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 104 4YZ -0.00001 0.00007 0.00000 -0.00007 0.00001 105 14 H 1S -0.00001 0.00012 0.00006 -0.00026 0.00012 106 2S 0.00008 0.00009 0.00039 0.00140 -0.00069 107 15 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 108 2S 0.00011 0.00004 -0.00007 -0.00010 -0.00006 109 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 110 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 111 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 112 3S -0.00115 -0.00022 0.00019 0.00041 -0.00112 113 3PX -0.00046 -0.00007 0.00024 -0.00002 -0.00055 114 3PY -0.00021 0.00017 0.00025 -0.00017 -0.00036 115 3PZ -0.00028 0.00001 0.00019 -0.00007 -0.00057 116 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 117 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 118 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 119 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 120 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 121 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 122 16 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 123 2S -0.00009 0.00004 0.00012 -0.00020 -0.00028 124 17 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 125 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 126 2PX 0.00000 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0.01144 0.00658 0.00114 0.00001 0.00354 147 3PX -0.00036 -0.00009 0.00053 -0.00028 -0.00046 148 3PY 0.00028 0.00028 -0.00039 -0.00072 0.00032 149 3PZ -0.00013 -0.00007 0.00039 -0.00014 0.00007 150 4XX -0.00708 -0.00418 -0.00010 -0.00015 -0.00038 151 4YY -0.00711 -0.00428 -0.00050 -0.00004 -0.00038 152 4ZZ -0.00708 -0.00419 -0.00002 -0.00008 -0.00035 153 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 154 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 155 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 156 20 O 1S -0.50768 0.85306 -0.00007 -0.00003 0.00014 157 2S -0.01310 0.02215 0.00001 0.00009 0.00035 158 2PX 0.00013 -0.00022 -0.00009 0.00008 -0.00006 159 2PY 0.00047 -0.00075 0.00000 -0.00004 -0.00003 160 2PZ 0.00007 -0.00007 -0.00006 0.00006 -0.00002 161 3S -0.00692 0.01124 0.00114 0.00002 -0.00354 162 3PX 0.00027 -0.00025 0.00053 -0.00028 0.00046 163 3PY 0.00011 -0.00037 0.00039 0.00072 0.00032 164 3PZ 0.00008 -0.00013 0.00039 -0.00014 -0.00007 165 4XX 0.00422 -0.00705 -0.00010 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146 3S 1.00650 147 3PX 0.52120 148 3PY 0.55970 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00123 152 4ZZ -0.00485 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89924 158 2PX 0.93709 159 2PY 0.96358 160 2PZ 1.01218 161 3S 1.00650 162 3PX 0.52119 163 3PY 0.55969 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00123 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70991 173 2PX 0.72989 174 2PY 0.53020 175 2PZ 0.72480 176 3S 0.45577 177 3PX 0.24773 178 3PY 0.09852 179 3PZ 0.23723 180 4XX 0.01407 181 4YY 0.00331 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00679 185 4YZ 0.01934 186 22 H 1S 0.54003 187 2S 0.30928 188 23 H 1S 0.54145 189 2S 0.31790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000201 -0.022723 0.374530 -0.033882 -0.039502 -0.033063 2 C -0.022723 5.000174 -0.033067 0.001391 0.002378 0.374533 3 C 0.374530 -0.033067 5.060352 0.352756 0.375926 0.334033 4 H -0.033882 0.001391 0.352756 0.605893 -0.042602 -0.027673 5 H -0.039502 0.002378 0.375926 -0.042602 0.601989 -0.034035 6 C -0.033063 0.374533 0.334033 -0.027673 -0.034035 5.060364 7 H 0.001390 -0.033888 -0.027672 -0.012435 0.004412 0.352750 8 H 0.002380 -0.039498 -0.034036 0.004411 -0.012452 0.375925 9 H 0.000138 0.361974 0.005230 -0.000156 -0.000112 -0.051199 10 H 0.361975 0.000138 -0.051198 -0.000659 -0.000663 0.005230 11 C -0.006429 0.110961 -0.014611 0.000569 0.000346 -0.004198 12 H 0.001053 -0.018849 0.000290 -0.000051 0.000003 0.000475 13 C 0.110971 -0.006429 -0.004204 -0.010635 0.002090 -0.014609 14 H -0.018855 0.001054 0.000475 0.000528 -0.000060 0.000290 15 C -0.043963 0.552397 -0.031285 0.001076 0.001703 -0.023485 16 H 0.006099 -0.052230 -0.000157 0.000017 -0.000001 0.005708 17 C 0.552377 -0.043963 -0.023484 0.003517 -0.005890 -0.031287 18 H -0.052230 0.006099 0.005708 -0.000200 -0.000049 -0.000157 19 O -0.000395 -0.011002 0.000335 0.000123 -0.000029 -0.004609 20 O -0.011006 -0.000394 -0.004604 0.013232 0.000031 0.000335 21 C 0.000265 0.000265 -0.000459 -0.000313 -0.000014 -0.000460 22 H -0.000075 -0.000075 0.000067 0.000263 -0.000002 0.000067 23 H 0.000723 0.000723 0.000519 -0.001820 0.000090 0.000521 7 8 9 10 11 12 1 C 0.001390 0.002380 0.000138 0.361975 -0.006429 0.001053 2 C -0.033888 -0.039498 0.361974 0.000138 0.110961 -0.018849 3 C -0.027672 -0.034036 0.005230 -0.051198 -0.014611 0.000290 4 H -0.012435 0.004411 -0.000156 -0.000659 0.000569 -0.000051 5 H 0.004412 -0.012452 -0.000112 -0.000663 0.000346 0.000003 6 C 0.352750 0.375925 -0.051199 0.005230 -0.004198 0.000475 7 H 0.605899 -0.042603 -0.000658 -0.000156 -0.010642 0.000528 8 H -0.042603 0.601991 -0.000664 -0.000112 0.002090 -0.000060 9 H -0.000658 -0.000664 0.613711 -0.000005 -0.009007 -0.000389 10 H -0.000156 -0.000112 -0.000005 0.613711 0.001115 -0.000034 11 C -0.010642 0.002090 -0.009007 0.001115 4.924263 0.380990 12 H 0.000528 -0.000060 -0.000389 -0.000034 0.380990 0.540833 13 C 0.000569 0.000346 0.001115 -0.009010 0.489163 -0.042305 14 H -0.000051 0.000003 -0.000034 -0.000390 -0.042305 -0.000195 15 C 0.003516 -0.005888 -0.042460 0.007407 -0.017039 -0.004206 16 H -0.000200 -0.000049 -0.008010 -0.000145 0.000639 0.000299 17 C 0.001077 0.001702 0.007406 -0.042461 -0.022967 0.002134 18 H 0.000017 -0.000001 -0.000145 -0.008010 -0.000074 0.000020 19 O 0.013239 0.000031 0.000535 -0.000012 0.230330 -0.036566 20 O 0.000123 -0.000029 -0.000012 0.000535 -0.038972 0.002505 21 C -0.000313 -0.000014 -0.000038 -0.000038 -0.058076 0.005619 22 H 0.000263 -0.000002 0.000000 0.000000 0.003955 0.000083 23 H -0.001822 0.000090 0.000009 0.000009 0.004879 -0.000393 13 14 15 16 17 18 1 C 0.110971 -0.018855 -0.043963 0.006099 0.552377 -0.052230 2 C -0.006429 0.001054 0.552397 -0.052230 -0.043963 0.006099 3 C -0.004204 0.000475 -0.031285 -0.000157 -0.023484 0.005708 4 H -0.010635 0.000528 0.001076 0.000017 0.003517 -0.000200 5 H 0.002090 -0.000060 0.001703 -0.000001 -0.005890 -0.000049 6 C -0.014609 0.000290 -0.023485 0.005708 -0.031287 -0.000157 7 H 0.000569 -0.000051 0.003516 -0.000200 0.001077 0.000017 8 H 0.000346 0.000003 -0.005888 -0.000049 0.001702 -0.000001 9 H 0.001115 -0.000034 -0.042460 -0.008010 0.007406 -0.000145 10 H -0.009010 -0.000390 0.007407 -0.000145 -0.042461 -0.008010 11 C 0.489163 -0.042305 -0.017039 0.000639 -0.022967 -0.000074 12 H -0.042305 -0.000195 -0.004206 0.000299 0.002134 0.000020 13 C 4.924263 0.380991 -0.022962 -0.000074 -0.017051 0.000638 14 H 0.380991 0.540840 0.002133 0.000020 -0.004207 0.000299 15 C -0.022962 0.002133 4.906244 0.367230 0.511106 -0.051849 16 H -0.000074 0.000020 0.367230 0.624384 -0.051851 -0.007442 17 C -0.017051 -0.004207 0.511106 -0.051851 4.906285 0.367231 18 H 0.000638 0.000299 -0.051849 -0.007442 0.367231 0.624382 19 O -0.038973 0.002505 0.000584 -0.000014 0.000480 0.000001 20 O 0.230328 -0.036567 0.000480 0.000001 0.000584 -0.000014 21 C -0.058076 0.005619 -0.000127 0.000000 -0.000127 0.000000 22 H 0.003955 0.000083 0.000006 0.000000 0.000006 0.000000 23 H 0.004879 -0.000393 -0.000062 0.000000 -0.000062 0.000000 19 20 21 22 23 1 C -0.000395 -0.011006 0.000265 -0.000075 0.000723 2 C -0.011002 -0.000394 0.000265 -0.000075 0.000723 3 C 0.000335 -0.004604 -0.000459 0.000067 0.000519 4 H 0.000123 0.013232 -0.000313 0.000263 -0.001820 5 H -0.000029 0.000031 -0.000014 -0.000002 0.000090 6 C -0.004609 0.000335 -0.000460 0.000067 0.000521 7 H 0.013239 0.000123 -0.000313 0.000263 -0.001822 8 H 0.000031 -0.000029 -0.000014 -0.000002 0.000090 9 H 0.000535 -0.000012 -0.000038 0.000000 0.000009 10 H -0.000012 0.000535 -0.000038 0.000000 0.000009 11 C 0.230330 -0.038972 -0.058076 0.003955 0.004879 12 H -0.036566 0.002505 0.005619 0.000083 -0.000393 13 C -0.038973 0.230328 -0.058076 0.003955 0.004879 14 H 0.002505 -0.036567 0.005619 0.000083 -0.000393 15 C 0.000584 0.000480 -0.000127 0.000006 -0.000062 16 H -0.000014 0.000001 0.000000 0.000000 0.000000 17 C 0.000480 0.000584 -0.000127 0.000006 -0.000062 18 H 0.000001 -0.000014 0.000000 0.000000 0.000000 19 O 8.190744 -0.042553 0.255608 -0.035371 -0.050879 20 O -0.042553 8.190752 0.255610 -0.035372 -0.050879 21 C 0.255608 0.255610 4.669237 0.366189 0.360543 22 H -0.035371 -0.035372 0.366189 0.618108 -0.072832 23 H -0.050879 -0.050879 0.360543 -0.072832 0.665509 Mulliken charges: 1 1 C -0.149977 2 C -0.149969 3 C -0.285447 4 H 0.146649 5 H 0.146444 6 C -0.285458 7 H 0.146656 8 H 0.146440 9 H 0.122769 10 H 0.122773 11 C 0.075022 12 H 0.168215 13 C 0.075020 14 H 0.168215 15 C -0.110558 16 H 0.115776 17 C -0.110555 18 H 0.115776 19 O -0.474113 20 O -0.474114 21 C 0.199101 22 H 0.150685 23 H 0.140650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027205 2 C -0.027200 3 C 0.007646 6 C 0.007639 11 C 0.243237 13 C 0.243236 15 C 0.005219 17 C 0.005220 19 O -0.474113 20 O -0.474114 21 C 0.490435 APT charges: 1 1 C -0.690145 2 C -0.690161 3 C -0.855091 4 H 0.329396 5 H 0.552464 6 C -0.855058 7 H 0.329358 8 H 0.552470 9 H 0.476011 10 H 0.475990 11 C -0.403297 12 H 0.521956 13 C -0.403286 14 H 0.521952 15 C -0.406329 16 H 0.579779 17 C -0.406334 18 H 0.579766 19 O -0.301189 20 O -0.301194 21 C -0.600274 22 H 0.657233 23 H 0.335982 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.214155 2 C -0.214150 3 C 0.026769 6 C 0.026769 11 C 0.118660 13 C 0.118666 15 C 0.173450 17 C 0.173432 19 O -0.301189 20 O -0.301194 21 C 0.392941 Electronic spatial extent (au): = 1460.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2942 Y= 0.0000 Z= -0.2507 Tot= 0.3865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0297 YY= -66.2599 ZZ= -61.1109 XY= 0.0000 XZ= 2.6109 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5629 YY= -1.7931 ZZ= 3.3560 XY= 0.0000 XZ= 2.6109 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.2645 YYY= 0.0008 ZZZ= -4.5950 XYY= -4.6220 XXY= -0.0009 XXZ= 2.3199 XZZ= 4.3034 YZZ= -0.0002 YYZ= -4.6099 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8683 YYYY= -453.8152 ZZZZ= -400.3223 XXXY= -0.0005 XXXZ= 25.3773 YYYX= 0.0014 YYYZ= -0.0008 ZZZX= -1.4675 ZZZY= 0.0014 XXYY= -269.8198 XXZZ= -230.1650 YYZZ= -136.9245 XXYZ= -0.0012 YYXZ= 2.5281 ZZXY= 0.0003 N-N= 6.508667700242D+02 E-N=-2.466710111712D+03 KE= 4.958665614436D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176911 29.026216 2 O -19.176906 29.026297 3 O -10.292519 15.888417 4 O -10.238625 15.881001 5 O -10.238045 15.892111 6 O -10.186268 15.890039 7 O -10.186246 15.884501 8 O -10.180048 15.882705 9 O -10.179871 15.889120 10 O -10.169107 15.876020 11 O -10.168601 15.885763 12 O -1.107079 2.296569 13 O -1.013162 2.785818 14 O -0.829217 1.400422 15 O -0.765919 1.720945 16 O -0.733801 1.474317 17 O -0.728718 1.513472 18 O -0.643898 1.893411 19 O -0.614503 1.755231 20 O -0.604010 1.458469 21 O -0.584776 1.408986 22 O -0.532347 1.337528 23 O -0.511598 1.177156 24 O -0.494272 0.997336 25 O -0.470339 1.353878 26 O -0.446996 1.573026 27 O -0.443595 1.174860 28 O -0.441359 1.542717 29 O -0.405470 1.357614 30 O -0.397881 1.213759 31 O -0.389486 1.708710 32 O -0.384205 1.302811 33 O -0.373476 1.571416 34 O -0.355231 2.370374 35 O -0.348917 1.414280 36 O -0.328465 1.797091 37 O -0.319300 1.471391 38 O -0.317163 1.392248 39 O -0.286182 1.369900 40 O -0.197959 1.280655 41 O -0.185661 1.796702 42 V -0.006708 1.481420 43 V 0.010350 1.672919 44 V 0.084092 0.940818 45 V 0.112515 0.984367 46 V 0.119278 1.806358 47 V 0.122331 1.809563 48 V 0.123395 0.996839 49 V 0.135418 1.069623 50 V 0.144198 1.547719 51 V 0.145475 1.041563 52 V 0.163728 1.647509 53 V 0.171637 1.393596 54 V 0.177869 1.365861 55 V 0.192855 1.270290 56 V 0.197693 2.353033 57 V 0.203349 1.219174 58 V 0.229105 1.310121 59 V 0.236349 1.142771 60 V 0.242868 1.414295 61 V 0.249437 1.439377 62 V 0.304844 1.683126 63 V 0.313459 1.480270 64 V 0.326355 1.753843 65 V 0.370056 2.526156 66 V 0.432320 1.927878 67 V 0.474117 1.814657 68 V 0.477851 1.842027 69 V 0.491356 1.615298 70 V 0.508510 2.039780 71 V 0.523163 2.093959 72 V 0.546540 2.523309 73 V 0.548038 1.756944 74 V 0.548751 2.103966 75 V 0.569070 2.370467 76 V 0.579505 2.174152 77 V 0.607640 2.322879 78 V 0.613459 1.952643 79 V 0.618198 1.939559 80 V 0.636624 2.361007 81 V 0.663481 2.522065 82 V 0.678907 2.534121 83 V 0.712791 2.402498 84 V 0.723185 2.418960 85 V 0.740907 2.513577 86 V 0.752288 2.575194 87 V 0.774665 2.175267 88 V 0.795650 2.397147 89 V 0.799191 2.616253 90 V 0.810791 2.529384 91 V 0.828748 2.500245 92 V 0.842747 2.284027 93 V 0.854907 2.766257 94 V 0.864709 2.708581 95 V 0.881235 2.598377 96 V 0.884987 2.493401 97 V 0.885533 2.719181 98 V 0.887506 2.862567 99 V 0.898178 2.577261 100 V 0.914185 2.699729 101 V 0.937661 2.648795 102 V 0.940555 2.588917 103 V 0.951867 2.722324 104 V 1.008456 2.254598 105 V 1.014482 2.336243 106 V 1.022745 2.839332 107 V 1.027857 2.468186 108 V 1.092679 3.075528 109 V 1.099553 2.648838 110 V 1.114163 2.824761 111 V 1.150395 2.618493 112 V 1.152633 3.001786 113 V 1.190375 2.473999 114 V 1.204598 2.547193 115 V 1.251517 2.396412 116 V 1.264689 2.525815 117 V 1.368260 2.620331 118 V 1.370557 2.857922 119 V 1.399158 2.561204 120 V 1.427356 2.648690 121 V 1.432804 2.570542 122 V 1.440244 2.650597 123 V 1.476234 2.604774 124 V 1.492965 2.728820 125 V 1.526650 2.732317 126 V 1.585778 2.728957 127 V 1.640406 2.849547 128 V 1.661767 2.867856 129 V 1.720408 2.846032 130 V 1.722422 2.956922 131 V 1.759473 2.892404 132 V 1.771470 3.085137 133 V 1.794198 3.089855 134 V 1.860288 3.080738 135 V 1.878338 3.225351 136 V 1.885488 3.367915 137 V 1.909487 3.245969 138 V 1.936916 3.247564 139 V 1.959148 3.430737 140 V 1.976120 3.552553 141 V 1.978189 3.806886 142 V 1.982190 3.437676 143 V 2.001119 3.499741 144 V 2.018806 3.666583 145 V 2.041539 3.519559 146 V 2.089136 3.490830 147 V 2.121792 3.691294 148 V 2.141752 3.521998 149 V 2.160496 3.639234 150 V 2.229663 3.504857 151 V 2.255593 3.549001 152 V 2.263032 3.558550 153 V 2.279873 3.600859 154 V 2.292389 3.678246 155 V 2.310277 3.822477 156 V 2.318769 3.602649 157 V 2.372551 3.780169 158 V 2.402037 3.843555 159 V 2.435493 3.878897 160 V 2.448095 3.770451 161 V 2.451877 3.856307 162 V 2.484382 3.928105 163 V 2.522779 3.903424 164 V 2.546556 4.015902 165 V 2.599110 4.362057 166 V 2.627430 4.426968 167 V 2.645708 4.264677 168 V 2.676084 4.226985 169 V 2.693543 4.302025 170 V 2.694485 4.368778 171 V 2.736743 4.291797 172 V 2.765741 4.302446 173 V 2.804682 4.578026 174 V 2.867558 4.486449 175 V 2.879539 4.652246 176 V 2.944723 4.768668 177 V 3.105975 4.916592 178 V 3.131832 4.839574 179 V 4.006401 10.863936 180 V 4.107675 10.794220 181 V 4.128443 10.148323 182 V 4.252387 10.393270 183 V 4.268032 10.249099 184 V 4.362828 10.483245 185 V 4.371154 10.262402 186 V 4.449335 10.342214 187 V 4.490246 10.369425 188 V 4.650676 10.706865 189 V 4.877090 11.562807 Total kinetic energy from orbitals= 4.958665614436D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.132 -0.002 179.882 7.946 0.001 127.086 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240389 -0.000462457 -0.000218344 2 6 0.000236872 0.000466467 -0.000218689 3 6 -0.000078340 -0.000061508 -0.000306754 4 1 0.000388616 0.000122181 0.000166949 5 1 -0.000355934 0.000129517 0.000469883 6 6 -0.000077842 0.000060237 -0.000308854 7 1 0.000388908 -0.000122055 0.000169991 8 1 -0.000356588 -0.000129994 0.000469344 9 1 0.000068267 -0.000454224 0.000022504 10 1 0.000066949 0.000453919 0.000023128 11 6 -0.000389211 0.000273599 0.000565235 12 1 0.000312598 -0.000379268 -0.000222914 13 6 -0.000395113 -0.000272717 0.000563344 14 1 0.000313452 0.000379249 -0.000223748 15 6 0.000081046 0.000012431 0.000285178 16 1 -0.000257358 -0.000238086 -0.000414431 17 6 0.000077717 -0.000014351 0.000283639 18 1 -0.000257969 0.000238522 -0.000414418 19 8 0.000249944 -0.000023583 -0.000073217 20 8 0.000251676 0.000022885 -0.000072806 21 6 -0.000297173 -0.000000275 -0.000115738 22 1 -0.000150201 -0.000000384 -0.000168606 23 1 -0.000060704 -0.000000106 -0.000260677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565235 RMS 0.000274351 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000595996 RMS 0.000137519 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 --- -0.03227 0.00093 0.00109 0.00179 0.00430 Eigenvalues --- 0.00516 0.01280 0.01373 0.01444 0.01594 Eigenvalues --- 0.01695 0.01864 0.02078 0.02142 0.02240 Eigenvalues --- 0.02581 0.02664 0.03100 0.03277 0.03681 Eigenvalues --- 0.04000 0.04158 0.04602 0.04665 0.04945 Eigenvalues --- 0.05188 0.05249 0.05743 0.05926 0.06432 Eigenvalues --- 0.06827 0.07181 0.08893 0.09291 0.11255 Eigenvalues --- 0.11868 0.12445 0.12615 0.15497 0.16310 Eigenvalues --- 0.18380 0.18709 0.23367 0.24308 0.26915 Eigenvalues --- 0.27651 0.29745 0.30126 0.30792 0.32280 Eigenvalues --- 0.32626 0.33050 0.34657 0.35441 0.35462 Eigenvalues --- 0.35629 0.35705 0.36603 0.38290 0.38461 Eigenvalues --- 0.41281 0.41721 0.43969 Eigenvectors required to have negative eigenvalues: R3 R7 D75 D73 D82 1 0.56513 0.56510 0.16980 -0.16979 -0.14531 D78 D69 D71 R17 D19 1 0.14529 0.11842 -0.11840 -0.11512 0.11031 RFO step: Lambda0=3.349840232D-06 Lambda=-1.79642939D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219199 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86269 0.00018 0.00000 0.00048 0.00048 2.86317 R2 2.05678 0.00045 0.00000 0.00126 0.00126 2.05804 R3 4.36838 -0.00008 0.00000 0.00749 0.00749 4.37588 R4 2.62093 0.00022 0.00000 -0.00063 -0.00063 2.62029 R5 2.86269 0.00018 0.00000 0.00048 0.00048 2.86317 R6 2.05678 0.00046 0.00000 0.00126 0.00126 2.05804 R7 4.36864 -0.00008 0.00000 0.00724 0.00724 4.37589 R8 2.62093 0.00021 0.00000 -0.00064 -0.00064 2.62029 R9 2.06894 0.00037 0.00000 0.00134 0.00134 2.07028 R10 2.07483 0.00060 0.00000 0.00176 0.00176 2.07659 R11 2.94361 0.00011 0.00000 0.00093 0.00093 2.94454 R12 4.43107 0.00000 0.00000 0.00971 0.00971 4.44078 R13 2.06894 0.00037 0.00000 0.00134 0.00134 2.07028 R14 2.07483 0.00060 0.00000 0.00176 0.00176 2.07659 R15 4.43085 0.00000 0.00000 0.00993 0.00993 4.44078 R16 2.03489 0.00032 0.00000 0.00085 0.00085 2.03574 R17 2.62613 0.00017 0.00000 -0.00088 -0.00088 2.62524 R18 2.63215 -0.00010 0.00000 0.00005 0.00005 2.63220 R19 2.03489 0.00032 0.00000 0.00085 0.00085 2.03574 R20 2.63215 -0.00010 0.00000 0.00005 0.00005 2.63220 R21 2.05509 0.00054 0.00000 0.00149 0.00149 2.05658 R22 2.65862 0.00027 0.00000 0.00165 0.00165 2.66027 R23 2.05509 0.00054 0.00000 0.00149 0.00149 2.05658 R24 2.69256 -0.00022 0.00000 -0.00077 -0.00077 2.69179 R25 2.69255 -0.00022 0.00000 -0.00076 -0.00076 2.69179 R26 2.07525 -0.00012 0.00000 -0.00034 -0.00034 2.07491 R27 2.07684 -0.00009 0.00000 -0.00066 -0.00066 2.07618 A1 2.01691 -0.00005 0.00000 -0.00047 -0.00047 2.01644 A2 1.63577 -0.00001 0.00000 0.00001 0.00001 1.63578 A3 2.09804 0.00004 0.00000 0.00074 0.00073 2.09877 A4 1.73978 0.00000 0.00000 -0.00054 -0.00054 1.73924 A5 2.08016 0.00001 0.00000 0.00066 0.00065 2.08081 A6 1.72887 0.00001 0.00000 -0.00153 -0.00153 1.72735 A7 2.01691 -0.00005 0.00000 -0.00047 -0.00047 2.01644 A8 1.63567 -0.00001 0.00000 0.00011 0.00011 1.63578 A9 2.09807 0.00004 0.00000 0.00070 0.00070 2.09877 A10 1.73985 0.00000 0.00000 -0.00061 -0.00061 1.73924 A11 2.08016 0.00001 0.00000 0.00066 0.00066 2.08081 A12 1.72884 0.00001 0.00000 -0.00149 -0.00149 1.72734 A13 1.91051 -0.00008 0.00000 0.00048 0.00049 1.91100 A14 1.87873 0.00011 0.00000 0.00073 0.00073 1.87946 A15 1.96741 0.00000 0.00000 0.00010 0.00010 1.96752 A16 1.84455 0.00003 0.00000 -0.00028 -0.00028 1.84427 A17 1.94951 0.00000 0.00000 -0.00058 -0.00058 1.94893 A18 1.90772 -0.00005 0.00000 -0.00045 -0.00045 1.90728 A19 2.15495 -0.00007 0.00000 0.00069 0.00069 2.15563 A20 1.96741 0.00000 0.00000 0.00011 0.00011 1.96752 A21 1.91047 -0.00008 0.00000 0.00052 0.00053 1.91100 A22 1.87877 0.00011 0.00000 0.00070 0.00070 1.87946 A23 1.94952 0.00000 0.00000 -0.00058 -0.00059 1.94893 A24 1.90773 -0.00005 0.00000 -0.00045 -0.00045 1.90728 A25 1.84455 0.00003 0.00000 -0.00028 -0.00028 1.84427 A26 2.15506 -0.00007 0.00000 0.00057 0.00057 2.15563 A27 1.54415 0.00003 0.00000 -0.00001 -0.00001 1.54414 A28 1.86446 0.00002 0.00000 -0.00017 -0.00017 1.86429 A29 1.86389 0.00012 0.00000 0.00167 0.00167 1.86556 A30 2.21611 0.00011 0.00000 0.00243 0.00243 2.21853 A31 1.99798 -0.00018 0.00000 -0.00346 -0.00346 1.99453 A32 1.90213 -0.00003 0.00000 0.00015 0.00015 1.90228 A33 1.86450 0.00002 0.00000 -0.00020 -0.00020 1.86430 A34 1.54416 0.00003 0.00000 -0.00002 -0.00002 1.54414 A35 1.86387 0.00012 0.00000 0.00169 0.00169 1.86556 A36 2.21608 0.00011 0.00000 0.00245 0.00245 2.21853 A37 1.90214 -0.00003 0.00000 0.00014 0.00014 1.90228 A38 1.99797 -0.00018 0.00000 -0.00345 -0.00345 1.99452 A39 2.09919 0.00005 0.00000 0.00019 0.00019 2.09938 A40 2.06724 -0.00005 0.00000 0.00017 0.00017 2.06741 A41 2.09121 -0.00001 0.00000 -0.00068 -0.00068 2.09053 A42 2.06723 -0.00005 0.00000 0.00018 0.00018 2.06741 A43 2.09920 0.00005 0.00000 0.00018 0.00018 2.09938 A44 2.09121 -0.00001 0.00000 -0.00068 -0.00068 2.09053 A45 1.86598 -0.00007 0.00000 -0.00055 -0.00055 1.86543 A46 1.86598 -0.00007 0.00000 -0.00055 -0.00055 1.86543 A47 1.87364 0.00019 0.00000 0.00068 0.00068 1.87432 A48 1.91690 -0.00013 0.00000 -0.00075 -0.00075 1.91615 A49 1.91813 -0.00003 0.00000 -0.00024 -0.00024 1.91789 A50 1.91690 -0.00013 0.00000 -0.00075 -0.00075 1.91615 A51 1.91813 -0.00003 0.00000 -0.00024 -0.00024 1.91789 A52 1.91964 0.00012 0.00000 0.00128 0.00128 1.92092 A53 1.05831 0.00010 0.00000 -0.00267 -0.00267 1.05564 A54 1.82251 0.00003 0.00000 0.00155 0.00154 1.82406 A55 1.82243 0.00003 0.00000 0.00162 0.00162 1.82406 D1 -0.83133 -0.00003 0.00000 0.00017 0.00016 -0.83116 D2 1.16554 0.00002 0.00000 0.00047 0.00047 1.16601 D3 -3.01247 0.00003 0.00000 0.00047 0.00047 -3.01200 D4 0.95917 -0.00005 0.00000 -0.00052 -0.00052 0.95865 D5 2.95604 0.00000 0.00000 -0.00021 -0.00021 2.95582 D6 -1.22198 0.00001 0.00000 -0.00021 -0.00021 -1.22219 D7 2.75222 -0.00003 0.00000 -0.00217 -0.00217 2.75005 D8 -1.53410 0.00002 0.00000 -0.00186 -0.00186 -1.53596 D9 0.57107 0.00003 0.00000 -0.00186 -0.00186 0.56922 D10 1.13282 0.00000 0.00000 -0.00008 -0.00008 1.13274 D11 -2.91019 0.00013 0.00000 0.00248 0.00248 -2.90771 D12 -0.90057 -0.00003 0.00000 -0.00096 -0.00096 -0.90153 D13 -3.11312 -0.00005 0.00000 -0.00064 -0.00064 -3.11376 D14 -0.87294 0.00008 0.00000 0.00192 0.00192 -0.87102 D15 1.13668 -0.00009 0.00000 -0.00153 -0.00153 1.13515 D16 -0.98595 -0.00004 0.00000 -0.00057 -0.00057 -0.98651 D17 1.25423 0.00009 0.00000 0.00199 0.00199 1.25622 D18 -3.01934 -0.00007 0.00000 -0.00145 -0.00145 -3.02079 D19 -0.60280 -0.00001 0.00000 0.00187 0.00187 -0.60093 D20 2.78009 0.00001 0.00000 0.00341 0.00341 2.78350 D21 2.99657 0.00000 0.00000 -0.00027 -0.00027 2.99629 D22 0.09627 0.00002 0.00000 0.00127 0.00127 0.09754 D23 1.13771 -0.00001 0.00000 0.00112 0.00112 1.13883 D24 -1.76259 0.00001 0.00000 0.00267 0.00267 -1.75993 D25 3.01262 -0.00003 0.00000 -0.00062 -0.00062 3.01200 D26 0.83149 0.00003 0.00000 -0.00033 -0.00033 0.83117 D27 -1.16537 -0.00002 0.00000 -0.00064 -0.00064 -1.16601 D28 1.22210 -0.00001 0.00000 0.00009 0.00009 1.22219 D29 -0.95903 0.00005 0.00000 0.00038 0.00038 -0.95865 D30 -2.95589 0.00000 0.00000 0.00007 0.00007 -2.95582 D31 -0.57085 -0.00003 0.00000 0.00164 0.00164 -0.56921 D32 -2.75198 0.00003 0.00000 0.00193 0.00193 -2.75005 D33 1.53435 -0.00002 0.00000 0.00162 0.00162 1.53596 D34 2.91014 -0.00013 0.00000 -0.00244 -0.00244 2.90770 D35 -1.13286 0.00000 0.00000 0.00011 0.00011 -1.13275 D36 0.90052 0.00003 0.00000 0.00101 0.00102 0.90153 D37 0.87290 -0.00008 0.00000 -0.00188 -0.00188 0.87102 D38 3.11309 0.00005 0.00000 0.00067 0.00067 3.11375 D39 -1.13672 0.00009 0.00000 0.00157 0.00157 -1.13515 D40 -1.25427 -0.00009 0.00000 -0.00195 -0.00195 -1.25622 D41 0.98591 0.00004 0.00000 0.00060 0.00060 0.98651 D42 3.01929 0.00007 0.00000 0.00150 0.00150 3.02079 D43 -2.78013 -0.00001 0.00000 -0.00337 -0.00337 -2.78350 D44 0.60274 0.00001 0.00000 -0.00181 -0.00181 0.60093 D45 -0.09623 -0.00002 0.00000 -0.00131 -0.00131 -0.09754 D46 -2.99654 0.00000 0.00000 0.00025 0.00025 -2.99629 D47 1.76269 -0.00001 0.00000 -0.00276 -0.00276 1.75993 D48 -1.13762 0.00001 0.00000 -0.00120 -0.00120 -1.13882 D49 -1.77467 0.00011 0.00000 0.00338 0.00338 -1.77129 D50 2.48975 0.00001 0.00000 0.00244 0.00244 2.49218 D51 0.41681 0.00005 0.00000 0.00346 0.00346 0.42027 D52 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D53 2.15953 -0.00011 0.00000 0.00046 0.00046 2.15999 D54 -2.08867 -0.00010 0.00000 -0.00051 -0.00050 -2.08918 D55 -2.15986 0.00011 0.00000 -0.00014 -0.00014 -2.16000 D56 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D57 2.03479 0.00001 0.00000 -0.00078 -0.00078 2.03401 D58 2.08835 0.00010 0.00000 0.00082 0.00082 2.08917 D59 -2.03516 -0.00001 0.00000 0.00115 0.00115 -2.03402 D60 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D61 -0.45079 -0.00007 0.00000 -0.00360 -0.00360 -0.45439 D62 1.27087 -0.00003 0.00000 -0.00300 -0.00300 1.26787 D63 1.77490 -0.00011 0.00000 -0.00360 -0.00360 1.77130 D64 -0.41656 -0.00005 0.00000 -0.00370 -0.00370 -0.42026 D65 -2.48950 -0.00001 0.00000 -0.00268 -0.00268 -2.49218 D66 0.45068 0.00007 0.00000 0.00370 0.00370 0.45439 D67 -1.27112 0.00003 0.00000 0.00324 0.00324 -1.26788 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 -1.76486 -0.00010 0.00000 -0.00093 -0.00093 -1.76579 D70 2.00781 0.00014 0.00000 0.00193 0.00192 2.00974 D71 1.76484 0.00010 0.00000 0.00095 0.00095 1.76579 D72 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D73 -2.51054 0.00024 0.00000 0.00289 0.00289 -2.50766 D74 -2.00780 -0.00014 0.00000 -0.00194 -0.00194 -2.00974 D75 2.51052 -0.00024 0.00000 -0.00286 -0.00286 2.50766 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -1.90962 -0.00007 0.00000 -0.00031 -0.00031 -1.90994 D78 2.69576 -0.00009 0.00000 0.00010 0.00010 2.69586 D79 0.09855 0.00000 0.00000 0.00044 0.00044 0.09898 D80 1.90965 0.00006 0.00000 0.00029 0.00029 1.90994 D81 -0.09857 0.00000 0.00000 -0.00042 -0.00042 -0.09899 D82 -2.69574 0.00009 0.00000 -0.00012 -0.00013 -2.69586 D83 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D84 2.90142 -0.00001 0.00000 -0.00140 -0.00140 2.90002 D85 -2.90146 0.00001 0.00000 0.00144 0.00144 -2.90002 D86 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D87 -0.15773 -0.00003 0.00000 -0.00076 -0.00076 -0.15848 D88 -2.24117 0.00008 0.00000 0.00017 0.00017 -2.24101 D89 1.92789 0.00004 0.00000 -0.00078 -0.00078 1.92710 D90 0.15773 0.00003 0.00000 0.00075 0.00075 0.15849 D91 2.24118 -0.00008 0.00000 -0.00017 -0.00017 2.24101 D92 -1.92788 -0.00004 0.00000 0.00078 0.00078 -1.92710 D93 -1.57740 -0.00016 0.00000 0.00088 0.00088 -1.57652 D94 -0.48084 -0.00004 0.00000 -0.00142 -0.00141 -0.48225 D95 0.48083 0.00004 0.00000 0.00142 0.00142 0.48225 D96 1.57740 0.00016 0.00000 -0.00088 -0.00088 1.57653 D97 2.59331 -0.00006 0.00000 0.00115 0.00115 2.59446 D98 -2.59331 0.00006 0.00000 -0.00115 -0.00114 -2.59445 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.009671 0.001800 NO RMS Displacement 0.002192 0.001200 NO Predicted change in Energy=-7.312088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193802 1.364534 0.080149 2 6 0 -1.193843 -1.364517 0.079977 3 6 0 -0.789871 0.779009 1.417908 4 1 0 0.184018 1.183442 1.714888 5 1 0 -1.503840 1.141787 2.170363 6 6 0 -0.789892 -0.779173 1.417809 7 1 0 0.183987 -1.183670 1.714734 8 1 0 -1.503869 -1.142027 2.170220 9 1 0 -1.088601 -2.444678 -0.010835 10 1 0 -1.088528 2.444704 -0.010525 11 6 0 0.756952 -0.694560 -0.972471 12 1 0 0.503262 -1.344512 -1.793271 13 6 0 0.756970 0.694659 -0.972383 14 1 0 0.503297 1.344720 -1.793102 15 6 0 -2.110767 -0.703804 -0.723370 16 1 0 -2.651689 -1.244253 -1.497780 17 6 0 -2.110746 0.703951 -0.723281 18 1 0 -2.651652 1.244513 -1.497623 19 8 0 1.815647 -1.147936 -0.189026 20 8 0 1.815677 1.147909 -0.188882 21 6 0 2.404763 -0.000059 0.414576 22 1 0 3.487907 -0.000062 0.234608 23 1 0 2.202151 -0.000124 1.494399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729051 0.000000 3 C 1.515123 2.558897 0.000000 4 H 2.145589 3.326188 1.095546 0.000000 5 H 2.124790 3.278318 1.098885 1.748730 0.000000 6 C 2.558898 1.515123 1.558182 2.211021 2.183150 7 H 3.326186 2.145589 2.211021 2.367112 2.909313 8 H 3.278321 2.124790 2.183150 2.909311 2.283813 9 H 3.811751 1.089069 3.538744 4.214372 4.218148 10 H 1.089069 3.811751 2.214533 2.487410 2.574170 11 C 3.025446 2.315619 3.205929 3.328219 4.284946 12 H 3.705220 2.527770 4.061182 4.335855 5.091221 13 C 2.315614 3.025449 2.848390 2.790808 3.897184 14 H 2.527767 3.705222 3.507548 3.526179 4.447340 15 C 2.400936 1.386599 2.920372 3.843545 3.485435 16 H 3.379507 2.151533 4.007641 4.925055 4.523937 17 C 1.386600 2.400936 2.516950 3.382384 2.988848 18 H 2.151534 3.379507 3.490450 4.285438 3.844755 19 O 3.929598 3.029240 3.617192 3.423802 4.672102 20 O 3.029235 3.929602 3.083300 2.507571 4.072501 21 C 3.863111 3.863116 3.437922 2.832525 4.434386 22 H 4.878973 4.878978 4.506277 3.808883 5.474350 23 H 3.923632 3.923638 3.092749 2.349959 3.936402 6 7 8 9 10 6 C 0.000000 7 H 1.095546 0.000000 8 H 1.098885 1.748730 0.000000 9 H 2.214533 2.487411 2.574170 0.000000 10 H 3.538743 4.214370 4.218151 4.889382 0.000000 11 C 2.848390 2.790805 3.897184 2.719140 3.766447 12 H 3.507547 3.526174 4.447340 2.630869 4.479970 13 C 3.205929 3.328218 4.284946 3.766450 2.719134 14 H 4.061183 4.335854 5.091222 4.479973 2.630865 15 C 2.516950 3.382383 2.988851 2.140834 3.386181 16 H 3.490450 4.285437 3.844758 2.468860 4.273616 17 C 2.920373 3.843544 3.485439 3.386181 2.140834 18 H 4.007642 4.925054 4.523942 4.273616 2.468860 19 O 3.083300 2.507567 4.072500 3.185585 4.623111 20 O 3.617193 3.423803 4.672103 4.623117 3.185577 21 C 3.437924 2.832525 4.434386 4.284943 4.284935 22 H 4.506278 3.808883 5.474349 5.194307 5.194298 23 H 3.092751 2.349961 3.936402 4.366993 4.366985 11 12 13 14 15 11 C 0.000000 12 H 1.077268 0.000000 13 C 1.389220 2.212791 0.000000 14 H 2.212790 2.689232 1.077268 0.000000 15 C 2.878533 2.896263 3.200254 3.489142 0.000000 16 H 3.492413 3.170344 3.956561 4.091935 1.088297 17 C 3.200254 3.489143 2.878530 2.896260 1.407755 18 H 3.956561 4.091936 3.492409 3.170339 2.165171 19 O 1.392900 2.081970 2.264863 3.241705 3.987418 20 O 2.264863 3.241706 1.392900 2.081970 4.373955 21 C 2.263076 3.209026 2.263076 3.209025 4.709585 22 H 3.065531 3.850707 3.065532 3.850707 5.723472 23 H 2.942157 3.937305 2.942157 3.937305 4.900503 16 17 18 19 20 16 H 0.000000 17 C 2.165171 0.000000 18 H 2.488766 1.088297 0.000000 19 O 4.656093 4.373954 5.233832 0.000000 20 O 5.233833 3.987415 4.656089 2.295844 0.000000 21 C 5.547327 4.709583 5.547323 1.424434 1.424434 22 H 6.499525 5.723470 6.499521 2.072084 2.072084 23 H 5.836159 4.900501 5.836156 2.073831 2.073831 21 22 23 21 C 0.000000 22 H 1.097993 0.000000 23 H 1.098667 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 -1.194020 1.364526 0.078242 2 6 0 -1.194026 -1.364526 0.078234 3 6 0 -0.792314 0.779086 1.416708 4 1 0 0.181073 1.183549 1.715288 5 1 0 -1.507543 1.141900 2.167949 6 6 0 -0.792315 -0.779096 1.416703 7 1 0 0.181072 -1.183563 1.715277 8 1 0 -1.507542 -1.141914 2.167944 9 1 0 -1.088620 -2.444691 -0.012337 10 1 0 -1.088609 2.444691 -0.012322 11 6 0 0.758514 -0.694608 -0.970998 12 1 0 0.506201 -1.344612 -1.792181 13 6 0 0.758514 0.694612 -0.970994 14 1 0 0.506202 1.344620 -1.792173 15 6 0 -2.109617 -0.703873 -0.726681 16 1 0 -2.649240 -1.244375 -1.501960 17 6 0 -2.109614 0.703882 -0.726677 18 1 0 -2.649234 1.244391 -1.501953 19 8 0 1.815905 -1.147922 -0.185760 20 8 0 1.815906 1.147922 -0.185754 21 6 0 2.403999 -0.000002 0.418754 22 1 0 3.487442 -0.000002 0.240594 23 1 0 2.199586 -0.000005 1.498238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100385 1.0127532 0.9486986 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 650.5347246306 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: "H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\TSOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000731 -0.000006 Ang= 0.08 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 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000786 -0.000000954 0.000000977 2 6 0.000000891 0.000001019 0.000001023 3 6 -0.000000795 -0.000000052 -0.000000980 4 1 0.000000543 0.000000138 0.000000021 5 1 -0.000000587 0.000000590 0.000001423 6 6 -0.000000842 0.000000010 -0.000000959 7 1 0.000000543 -0.000000136 0.000000004 8 1 -0.000000612 -0.000000584 0.000001420 9 1 0.000000100 -0.000000946 0.000000145 10 1 0.000000077 0.000000919 0.000000143 11 6 -0.000002241 -0.000001299 0.000000383 12 1 0.000000070 -0.000000635 -0.000000837 13 6 -0.000002225 0.000001386 0.000000457 14 1 0.000000107 0.000000591 -0.000000832 15 6 0.000000199 0.000000196 0.000000318 16 1 -0.000001054 -0.000000630 -0.000000329 17 6 0.000000258 -0.000000172 0.000000328 18 1 -0.000001063 0.000000612 -0.000000325 19 8 0.000001004 -0.000000600 -0.000000852 20 8 0.000000974 0.000000496 -0.000000871 21 6 0.000002715 0.000000072 -0.000000512 22 1 0.000000139 -0.000000006 -0.000000508 23 1 0.000001016 -0.000000015 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002715 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001806 RMS 0.000000443 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03224 0.00092 0.00109 0.00179 0.00430 Eigenvalues --- 0.00514 0.01279 0.01373 0.01444 0.01595 Eigenvalues --- 0.01694 0.01864 0.02078 0.02142 0.02240 Eigenvalues --- 0.02582 0.02664 0.03100 0.03276 0.03681 Eigenvalues --- 0.04000 0.04158 0.04602 0.04665 0.04945 Eigenvalues --- 0.05188 0.05249 0.05743 0.05925 0.06432 Eigenvalues --- 0.06827 0.07181 0.08893 0.09291 0.11255 Eigenvalues --- 0.11868 0.12445 0.12615 0.15497 0.16310 Eigenvalues --- 0.18381 0.18709 0.23367 0.24308 0.26915 Eigenvalues --- 0.27651 0.29745 0.30126 0.30792 0.32279 Eigenvalues --- 0.32626 0.33048 0.34657 0.35441 0.35462 Eigenvalues --- 0.35629 0.35704 0.36604 0.38290 0.38460 Eigenvalues --- 0.41281 0.41721 0.43968 Eigenvectors required to have negative eigenvalues: R3 R7 D75 D73 D82 1 0.56513 0.56511 0.16997 -0.16997 -0.14498 D78 D69 D71 R17 D19 1 0.14498 0.11860 -0.11858 -0.11511 0.11033 RFO step: Lambda0=1.067783015D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004164 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 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 4.37588 0.00000 0.00000 0.00002 0.00002 4.37590 R4 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37589 0.00000 0.00000 0.00001 0.00001 4.37590 R8 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R9 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R12 4.44078 0.00000 0.00000 0.00037 0.00037 4.44115 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 4.44078 0.00000 0.00000 0.00037 0.00037 4.44115 R16 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R17 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R18 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R21 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 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 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A2 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A3 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A4 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A7 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A8 1.63578 0.00000 0.00000 0.00001 0.00001 1.63578 A9 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A10 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72734 A13 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A14 1.87946 0.00000 0.00000 0.00000 0.00000 1.87947 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A17 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94893 A18 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A19 2.15563 0.00000 0.00000 0.00004 0.00004 2.15568 A20 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A21 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A22 1.87946 0.00000 0.00000 0.00000 0.00000 1.87947 A23 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94893 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A26 2.15563 0.00000 0.00000 0.00004 0.00004 2.15568 A27 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A28 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A29 1.86556 0.00000 0.00000 0.00002 0.00002 1.86557 A30 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A31 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A32 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A33 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A34 1.54414 0.00000 0.00000 -0.00001 -0.00001 1.54414 A35 1.86556 0.00000 0.00000 0.00002 0.00002 1.86557 A36 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A37 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A38 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A39 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A41 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A42 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A43 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A44 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A45 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A46 1.86543 0.00000 0.00000 0.00001 0.00001 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 1.05564 0.00000 0.00000 -0.00010 -0.00010 1.05553 A54 1.82406 0.00000 0.00000 -0.00007 -0.00007 1.82399 A55 1.82406 0.00000 0.00000 -0.00007 -0.00007 1.82399 D1 -0.83116 0.00000 0.00000 -0.00001 -0.00001 -0.83118 D2 1.16601 0.00000 0.00000 -0.00001 -0.00001 1.16600 D3 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D4 0.95865 0.00000 0.00000 -0.00001 -0.00001 0.95864 D5 2.95582 0.00000 0.00000 -0.00001 -0.00001 2.95582 D6 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D7 2.75005 0.00000 0.00000 -0.00002 -0.00002 2.75003 D8 -1.53596 0.00000 0.00000 -0.00002 -0.00002 -1.53597 D9 0.56922 0.00000 0.00000 -0.00001 -0.00001 0.56921 D10 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D11 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D12 -0.90153 0.00000 0.00000 -0.00001 -0.00001 -0.90154 D13 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D14 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D15 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D16 -0.98651 0.00000 0.00000 0.00000 0.00000 -0.98652 D17 1.25622 0.00000 0.00000 -0.00001 -0.00001 1.25621 D18 -3.02079 0.00000 0.00000 -0.00001 -0.00001 -3.02080 D19 -0.60093 0.00000 0.00000 0.00001 0.00001 -0.60093 D20 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D21 2.99629 0.00000 0.00000 0.00000 0.00000 2.99630 D22 0.09754 0.00000 0.00000 -0.00001 -0.00001 0.09754 D23 1.13883 0.00000 0.00000 0.00001 0.00001 1.13883 D24 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D25 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D26 0.83117 0.00000 0.00000 0.00001 0.00001 0.83118 D27 -1.16601 0.00000 0.00000 0.00001 0.00001 -1.16600 D28 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D29 -0.95865 0.00000 0.00000 0.00001 0.00001 -0.95864 D30 -2.95582 0.00000 0.00000 0.00000 0.00000 -2.95582 D31 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D32 -2.75005 0.00000 0.00000 0.00001 0.00001 -2.75003 D33 1.53596 0.00000 0.00000 0.00001 0.00001 1.53597 D34 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D35 -1.13275 0.00000 0.00000 0.00000 0.00000 -1.13274 D36 0.90153 0.00000 0.00000 0.00001 0.00001 0.90154 D37 0.87102 0.00000 0.00000 0.00001 0.00001 0.87103 D38 3.11375 0.00000 0.00000 0.00000 0.00000 3.11376 D39 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D40 -1.25622 0.00000 0.00000 0.00001 0.00001 -1.25621 D41 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D42 3.02079 0.00000 0.00000 0.00001 0.00001 3.02080 D43 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D44 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D45 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D46 -2.99629 0.00000 0.00000 0.00000 0.00000 -2.99630 D47 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D48 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D49 -1.77129 0.00000 0.00000 0.00005 0.00005 -1.77124 D50 2.49218 0.00000 0.00000 0.00005 0.00005 2.49223 D51 0.42027 0.00000 0.00000 0.00005 0.00005 0.42032 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 D54 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D55 -2.16000 0.00000 0.00000 0.00001 0.00001 -2.15999 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D58 2.08917 0.00000 0.00000 0.00001 0.00001 2.08918 D59 -2.03402 0.00000 0.00000 0.00000 0.00000 -2.03401 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -0.45439 0.00000 0.00000 -0.00004 -0.00004 -0.45443 D62 1.26787 0.00000 0.00000 -0.00010 -0.00010 1.26777 D63 1.77130 0.00000 0.00000 -0.00006 -0.00006 1.77124 D64 -0.42026 0.00000 0.00000 -0.00005 -0.00005 -0.42032 D65 -2.49218 0.00000 0.00000 -0.00005 -0.00005 -2.49223 D66 0.45439 0.00000 0.00000 0.00004 0.00004 0.45443 D67 -1.26788 0.00000 0.00000 0.00011 0.00011 -1.26777 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.76579 0.00000 0.00000 0.00001 0.00001 -1.76578 D70 2.00974 0.00000 0.00000 0.00002 0.00002 2.00976 D71 1.76579 0.00000 0.00000 -0.00001 -0.00001 1.76578 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.50766 0.00000 0.00000 0.00001 0.00001 -2.50764 D74 -2.00974 0.00000 0.00000 -0.00002 -0.00002 -2.00976 D75 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50764 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.90994 0.00000 0.00000 -0.00006 -0.00006 -1.91000 D78 2.69586 0.00000 0.00000 -0.00007 -0.00007 2.69580 D79 0.09898 0.00000 0.00000 -0.00006 -0.00006 0.09893 D80 1.90994 0.00000 0.00000 0.00006 0.00006 1.91000 D81 -0.09899 0.00000 0.00000 0.00006 0.00006 -0.09893 D82 -2.69586 0.00000 0.00000 0.00007 0.00007 -2.69580 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.90002 0.00000 0.00000 0.00001 0.00001 2.90002 D85 -2.90002 0.00000 0.00000 -0.00001 -0.00001 -2.90002 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.15848 0.00000 0.00000 0.00009 0.00009 -0.15839 D88 -2.24101 0.00000 0.00000 0.00009 0.00009 -2.24092 D89 1.92710 0.00000 0.00000 0.00009 0.00009 1.92720 D90 0.15849 0.00000 0.00000 -0.00009 -0.00009 0.15839 D91 2.24101 0.00000 0.00000 -0.00009 -0.00009 2.24092 D92 -1.92710 0.00000 0.00000 -0.00009 -0.00009 -1.92720 D93 -1.57652 0.00000 0.00000 0.00006 0.00006 -1.57646 D94 -0.48225 0.00000 0.00000 -0.00007 -0.00007 -0.48232 D95 0.48225 0.00000 0.00000 0.00006 0.00006 0.48232 D96 1.57653 0.00000 0.00000 -0.00007 -0.00007 1.57646 D97 2.59446 0.00000 0.00000 0.00006 0.00006 2.59452 D98 -2.59445 0.00000 0.00000 -0.00007 -0.00007 -2.59452 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-4.427863D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,13) 2.3156 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3156 -DE/DX = 0.0 ! ! R8 R(2,15) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5582 -DE/DX = 0.0 ! ! R12 R(4,23) 2.35 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,23) 2.35 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3892 -DE/DX = 0.0 ! ! R18 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0773 -DE/DX = 0.0 ! ! R20 R(13,20) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -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(3,1,10) 115.5335 -DE/DX = 0.0 ! ! A2 A(3,1,13) 93.7233 -DE/DX = 0.0 ! ! A3 A(3,1,17) 120.2509 -DE/DX = 0.0 ! ! A4 A(10,1,13) 99.6509 -DE/DX = 0.0 ! ! A5 A(10,1,17) 119.2219 -DE/DX = 0.0 ! ! A6 A(13,1,17) 98.9696 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5335 -DE/DX = 0.0 ! ! A8 A(6,2,11) 93.7231 -DE/DX = 0.0 ! ! A9 A(6,2,15) 120.2509 -DE/DX = 0.0 ! ! A10 A(9,2,11) 99.651 -DE/DX = 0.0 ! ! A11 A(9,2,15) 119.2219 -DE/DX = 0.0 ! ! A12 A(11,2,15) 98.9696 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.4921 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.6854 -DE/DX = 0.0 ! ! A15 A(1,3,6) 112.7303 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.669 -DE/DX = 0.0 ! ! A17 A(4,3,6) 111.6657 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.2789 -DE/DX = 0.0 ! ! A19 A(3,4,23) 123.5088 -DE/DX = 0.0 ! ! A20 A(2,6,3) 112.7303 -DE/DX = 0.0 ! ! A21 A(2,6,7) 109.4921 -DE/DX = 0.0 ! ! A22 A(2,6,8) 107.6854 -DE/DX = 0.0 ! ! A23 A(3,6,7) 111.6657 -DE/DX = 0.0 ! ! A24 A(3,6,8) 109.2789 -DE/DX = 0.0 ! ! A25 A(7,6,8) 105.669 -DE/DX = 0.0 ! ! A26 A(6,7,23) 123.5087 -DE/DX = 0.0 ! ! A27 A(2,11,12) 88.4727 -DE/DX = 0.0 ! ! A28 A(2,11,13) 106.8162 -DE/DX = 0.0 ! ! A29 A(2,11,19) 106.8885 -DE/DX = 0.0 ! ! A30 A(12,11,13) 127.1126 -DE/DX = 0.0 ! ! A31 A(12,11,19) 114.2779 -DE/DX = 0.0 ! ! A32 A(13,11,19) 108.9925 -DE/DX = 0.0 ! ! A33 A(1,13,11) 106.8163 -DE/DX = 0.0 ! ! A34 A(1,13,14) 88.4728 -DE/DX = 0.0 ! ! A35 A(1,13,20) 106.8884 -DE/DX = 0.0 ! ! A36 A(11,13,14) 127.1126 -DE/DX = 0.0 ! ! A37 A(11,13,20) 108.9925 -DE/DX = 0.0 ! ! A38 A(14,13,20) 114.2779 -DE/DX = 0.0 ! ! A39 A(2,15,16) 120.2857 -DE/DX = 0.0 ! ! A40 A(2,15,17) 118.4539 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7788 -DE/DX = 0.0 ! ! A42 A(1,17,15) 118.4539 -DE/DX = 0.0 ! ! A43 A(1,17,18) 120.2857 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7788 -DE/DX = 0.0 ! ! A45 A(11,19,21) 106.8814 -DE/DX = 0.0 ! ! A46 A(13,20,21) 106.8814 -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) 109.8867 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7873 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8867 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0608 -DE/DX = 0.0 ! ! A53 A(4,23,7) 60.4835 -DE/DX = 0.0 ! ! A54 A(4,23,21) 104.5109 -DE/DX = 0.0 ! ! A55 A(7,23,21) 104.5107 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -47.6222 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 66.8075 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -172.5749 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 54.9265 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 169.3561 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -70.0262 -DE/DX = 0.0 ! ! D7 D(17,1,3,4) 157.5663 -DE/DX = 0.0 ! ! D8 D(17,1,3,5) -88.004 -DE/DX = 0.0 ! ! D9 D(17,1,3,6) 32.6136 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 64.9014 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -166.5994 -DE/DX = 0.0 ! ! D12 D(3,1,13,20) -51.6541 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -178.4052 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) -49.9059 -DE/DX = 0.0 ! ! D15 D(10,1,13,20) 65.0393 -DE/DX = 0.0 ! ! D16 D(17,1,13,11) -56.5231 -DE/DX = 0.0 ! ! D17 D(17,1,13,14) 71.9762 -DE/DX = 0.0 ! ! D18 D(17,1,13,20) -173.0786 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -34.4309 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 159.4828 -DE/DX = 0.0 ! ! D21 D(10,1,17,15) 171.675 -DE/DX = 0.0 ! ! D22 D(10,1,17,18) 5.5887 -DE/DX = 0.0 ! ! D23 D(13,1,17,15) 65.2499 -DE/DX = 0.0 ! ! D24 D(13,1,17,18) -100.8364 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) 172.575 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 47.6223 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -66.8073 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 70.0263 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -54.9263 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -169.356 -DE/DX = 0.0 ! ! D31 D(15,2,6,3) -32.6133 -DE/DX = 0.0 ! ! D32 D(15,2,6,7) -157.566 -DE/DX = 0.0 ! ! D33 D(15,2,6,8) 88.0043 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 166.5992 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -64.9016 -DE/DX = 0.0 ! ! D36 D(6,2,11,19) 51.6539 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) 49.9057 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 178.405 -DE/DX = 0.0 ! ! D39 D(9,2,11,19) -65.0395 -DE/DX = 0.0 ! ! D40 D(15,2,11,12) -71.9763 -DE/DX = 0.0 ! ! D41 D(15,2,11,13) 56.5229 -DE/DX = 0.0 ! ! D42 D(15,2,11,19) 173.0784 -DE/DX = 0.0 ! ! D43 D(6,2,15,16) -159.4829 -DE/DX = 0.0 ! ! D44 D(6,2,15,17) 34.4308 -DE/DX = 0.0 ! ! D45 D(9,2,15,16) -5.5886 -DE/DX = 0.0 ! ! D46 D(9,2,15,17) -171.675 -DE/DX = 0.0 ! ! D47 D(11,2,15,16) 100.8366 -DE/DX = 0.0 ! ! D48 D(11,2,15,17) -65.2497 -DE/DX = 0.0 ! ! D49 D(1,3,4,23) -101.4876 -DE/DX = 0.0 ! ! D50 D(5,3,4,23) 142.7917 -DE/DX = 0.0 ! ! D51 D(6,3,4,23) 24.0796 -DE/DX = 0.0 ! ! D52 D(1,3,6,2) -0.0002 -DE/DX = 0.0 ! ! D53 D(1,3,6,7) 123.7586 -DE/DX = 0.0 ! ! D54 D(1,3,6,8) -119.7011 -DE/DX = 0.0 ! ! D55 D(4,3,6,2) -123.7589 -DE/DX = 0.0 ! ! D56 D(4,3,6,7) -0.0002 -DE/DX = 0.0 ! ! D57 D(4,3,6,8) 116.5401 -DE/DX = 0.0 ! ! D58 D(5,3,6,2) 119.7008 -DE/DX = 0.0 ! ! D59 D(5,3,6,7) -116.5405 -DE/DX = 0.0 ! ! D60 D(5,3,6,8) -0.0002 -DE/DX = 0.0 ! ! D61 D(3,4,23,7) -26.0345 -DE/DX = 0.0 ! ! D62 D(3,4,23,21) 72.6438 -DE/DX = 0.0 ! ! D63 D(2,6,7,23) 101.4879 -DE/DX = 0.0 ! ! D64 D(3,6,7,23) -24.0793 -DE/DX = 0.0 ! ! D65 D(8,6,7,23) -142.7913 -DE/DX = 0.0 ! ! D66 D(6,7,23,4) 26.0344 -DE/DX = 0.0 ! ! D67 D(6,7,23,21) -72.6442 -DE/DX = 0.0 ! ! D68 D(2,11,13,1) 0.0001 -DE/DX = 0.0 ! ! D69 D(2,11,13,14) -101.1724 -DE/DX = 0.0 ! ! D70 D(2,11,13,20) 115.1495 -DE/DX = 0.0 ! ! D71 D(12,11,13,1) 101.1724 -DE/DX = 0.0 ! ! D72 D(12,11,13,14) -0.0001 -DE/DX = 0.0 ! ! D73 D(12,11,13,20) -143.6781 -DE/DX = 0.0 ! ! D74 D(19,11,13,1) -115.1494 -DE/DX = 0.0 ! ! D75 D(19,11,13,14) 143.6781 -DE/DX = 0.0 ! ! D76 D(19,11,13,20) 0.0 -DE/DX = 0.0 ! ! D77 D(2,11,19,21) -109.4314 -DE/DX = 0.0 ! ! D78 D(12,11,19,21) 154.4616 -DE/DX = 0.0 ! ! D79 D(13,11,19,21) 5.6714 -DE/DX = 0.0 ! ! D80 D(1,13,20,21) 109.4314 -DE/DX = 0.0 ! ! D81 D(11,13,20,21) -5.6714 -DE/DX = 0.0 ! ! D82 D(14,13,20,21) -154.4616 -DE/DX = 0.0 ! ! D83 D(2,15,17,1) 0.0 -DE/DX = 0.0 ! ! D84 D(2,15,17,18) 166.1588 -DE/DX = 0.0 ! ! D85 D(16,15,17,1) -166.1588 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D87 D(11,19,21,20) -9.0805 -DE/DX = 0.0 ! ! D88 D(11,19,21,22) -128.4004 -DE/DX = 0.0 ! ! D89 D(11,19,21,23) 110.4149 -DE/DX = 0.0 ! ! D90 D(13,20,21,19) 9.0805 -DE/DX = 0.0 ! ! D91 D(13,20,21,22) 128.4004 -DE/DX = 0.0 ! ! D92 D(13,20,21,23) -110.4149 -DE/DX = 0.0 ! ! D93 D(19,21,23,4) -90.3282 -DE/DX = 0.0 ! ! D94 D(19,21,23,7) -27.6309 -DE/DX = 0.0 ! ! D95 D(20,21,23,4) 27.6309 -DE/DX = 0.0 ! ! D96 D(20,21,23,7) 90.3283 -DE/DX = 0.0 ! ! D97 D(22,21,23,4) 148.6514 -DE/DX = 0.0 ! ! D98 D(22,21,23,7) -148.6513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193802 1.364534 0.080149 2 6 0 -1.193843 -1.364517 0.079977 3 6 0 -0.789871 0.779009 1.417908 4 1 0 0.184018 1.183442 1.714888 5 1 0 -1.503840 1.141787 2.170363 6 6 0 -0.789892 -0.779173 1.417809 7 1 0 0.183987 -1.183670 1.714734 8 1 0 -1.503869 -1.142027 2.170220 9 1 0 -1.088601 -2.444678 -0.010835 10 1 0 -1.088528 2.444704 -0.010525 11 6 0 0.756952 -0.694560 -0.972471 12 1 0 0.503262 -1.344512 -1.793271 13 6 0 0.756970 0.694659 -0.972383 14 1 0 0.503297 1.344720 -1.793102 15 6 0 -2.110767 -0.703804 -0.723370 16 1 0 -2.651689 -1.244253 -1.497780 17 6 0 -2.110746 0.703951 -0.723281 18 1 0 -2.651652 1.244513 -1.497623 19 8 0 1.815647 -1.147936 -0.189026 20 8 0 1.815677 1.147909 -0.188882 21 6 0 2.404763 -0.000059 0.414576 22 1 0 3.487907 -0.000062 0.234608 23 1 0 2.202151 -0.000124 1.494399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729051 0.000000 3 C 1.515123 2.558897 0.000000 4 H 2.145589 3.326188 1.095546 0.000000 5 H 2.124790 3.278318 1.098885 1.748730 0.000000 6 C 2.558898 1.515123 1.558182 2.211021 2.183150 7 H 3.326186 2.145589 2.211021 2.367112 2.909313 8 H 3.278321 2.124790 2.183150 2.909311 2.283813 9 H 3.811751 1.089069 3.538744 4.214372 4.218148 10 H 1.089069 3.811751 2.214533 2.487410 2.574170 11 C 3.025446 2.315619 3.205929 3.328219 4.284946 12 H 3.705220 2.527770 4.061182 4.335855 5.091221 13 C 2.315614 3.025449 2.848390 2.790808 3.897184 14 H 2.527767 3.705222 3.507548 3.526179 4.447340 15 C 2.400936 1.386599 2.920372 3.843545 3.485435 16 H 3.379507 2.151533 4.007641 4.925055 4.523937 17 C 1.386600 2.400936 2.516950 3.382384 2.988848 18 H 2.151534 3.379507 3.490450 4.285438 3.844755 19 O 3.929598 3.029240 3.617192 3.423802 4.672102 20 O 3.029235 3.929602 3.083300 2.507571 4.072501 21 C 3.863111 3.863116 3.437922 2.832525 4.434386 22 H 4.878973 4.878978 4.506277 3.808883 5.474350 23 H 3.923632 3.923638 3.092749 2.349959 3.936402 6 7 8 9 10 6 C 0.000000 7 H 1.095546 0.000000 8 H 1.098885 1.748730 0.000000 9 H 2.214533 2.487411 2.574170 0.000000 10 H 3.538743 4.214370 4.218151 4.889382 0.000000 11 C 2.848390 2.790805 3.897184 2.719140 3.766447 12 H 3.507547 3.526174 4.447340 2.630869 4.479970 13 C 3.205929 3.328218 4.284946 3.766450 2.719134 14 H 4.061183 4.335854 5.091222 4.479973 2.630865 15 C 2.516950 3.382383 2.988851 2.140834 3.386181 16 H 3.490450 4.285437 3.844758 2.468860 4.273616 17 C 2.920373 3.843544 3.485439 3.386181 2.140834 18 H 4.007642 4.925054 4.523942 4.273616 2.468860 19 O 3.083300 2.507567 4.072500 3.185585 4.623111 20 O 3.617193 3.423803 4.672103 4.623117 3.185577 21 C 3.437924 2.832525 4.434386 4.284943 4.284935 22 H 4.506278 3.808883 5.474349 5.194307 5.194298 23 H 3.092751 2.349961 3.936402 4.366993 4.366985 11 12 13 14 15 11 C 0.000000 12 H 1.077268 0.000000 13 C 1.389220 2.212791 0.000000 14 H 2.212790 2.689232 1.077268 0.000000 15 C 2.878533 2.896263 3.200254 3.489142 0.000000 16 H 3.492413 3.170344 3.956561 4.091935 1.088297 17 C 3.200254 3.489143 2.878530 2.896260 1.407755 18 H 3.956561 4.091936 3.492409 3.170339 2.165171 19 O 1.392900 2.081970 2.264863 3.241705 3.987418 20 O 2.264863 3.241706 1.392900 2.081970 4.373955 21 C 2.263076 3.209026 2.263076 3.209025 4.709585 22 H 3.065531 3.850707 3.065532 3.850707 5.723472 23 H 2.942157 3.937305 2.942157 3.937305 4.900503 16 17 18 19 20 16 H 0.000000 17 C 2.165171 0.000000 18 H 2.488766 1.088297 0.000000 19 O 4.656093 4.373954 5.233832 0.000000 20 O 5.233833 3.987415 4.656089 2.295844 0.000000 21 C 5.547327 4.709583 5.547323 1.424434 1.424434 22 H 6.499525 5.723470 6.499521 2.072084 2.072084 23 H 5.836159 4.900501 5.836156 2.073831 2.073831 21 22 23 21 C 0.000000 22 H 1.097993 0.000000 23 H 1.098667 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 -1.194020 1.364526 0.078242 2 6 0 -1.194026 -1.364526 0.078234 3 6 0 -0.792314 0.779086 1.416708 4 1 0 0.181073 1.183549 1.715288 5 1 0 -1.507543 1.141900 2.167949 6 6 0 -0.792315 -0.779096 1.416703 7 1 0 0.181072 -1.183563 1.715277 8 1 0 -1.507542 -1.141914 2.167944 9 1 0 -1.088620 -2.444691 -0.012337 10 1 0 -1.088609 2.444691 -0.012322 11 6 0 0.758514 -0.694608 -0.970998 12 1 0 0.506201 -1.344612 -1.792181 13 6 0 0.758514 0.694612 -0.970994 14 1 0 0.506202 1.344620 -1.792173 15 6 0 -2.109617 -0.703873 -0.726681 16 1 0 -2.649240 -1.244375 -1.501960 17 6 0 -2.109614 0.703882 -0.726677 18 1 0 -2.649234 1.244391 -1.501953 19 8 0 1.815905 -1.147922 -0.185760 20 8 0 1.815906 1.147922 -0.185754 21 6 0 2.403999 -0.000002 0.418754 22 1 0 3.487442 -0.000002 0.240594 23 1 0 2.199586 -0.000005 1.498238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100385 1.0127532 0.9486986 ********************************************************************** 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 -0.53238 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -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 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 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 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 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 0.81072 0.82847 Alpha virt. eigenvalues -- 0.84212 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93716 Alpha virt. eigenvalues -- 0.94031 0.95124 1.00793 1.01439 1.02294 Alpha virt. eigenvalues -- 1.02725 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37047 1.39832 1.42701 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49205 1.52643 1.58531 Alpha virt. eigenvalues -- 1.64000 1.66109 1.72045 1.72341 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87779 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98100 2.00053 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-0.000038 -0.058175 0.005649 22 H 0.000259 -0.000002 0.000000 0.000000 0.003983 0.000081 23 H -0.001804 0.000088 0.000009 0.000009 0.004888 -0.000394 13 14 15 16 17 18 1 C 0.109654 -0.018626 -0.043945 0.006077 0.553422 -0.052127 2 C -0.006325 0.001041 0.553423 -0.052127 -0.043946 0.006077 3 C -0.004121 0.000461 -0.031231 -0.000156 -0.023518 0.005698 4 H -0.010505 0.000522 0.001074 0.000017 0.003493 -0.000199 5 H 0.002064 -0.000059 0.001688 -0.000001 -0.005863 -0.000050 6 C -0.014420 0.000286 -0.023518 0.005698 -0.031231 -0.000156 7 H 0.000553 -0.000050 0.003493 -0.000199 0.001074 0.000017 8 H 0.000341 0.000003 -0.005863 -0.000050 0.001688 -0.000001 9 H 0.001100 -0.000034 -0.042416 -0.007995 0.007379 -0.000145 10 H -0.008903 -0.000380 0.007379 -0.000145 -0.042416 -0.007995 11 C 0.490227 -0.042177 -0.016894 0.000631 -0.022836 -0.000074 12 H -0.042177 -0.000192 -0.004215 0.000298 0.002106 0.000020 13 C 4.923711 0.381034 -0.022836 -0.000074 -0.016895 0.000631 14 H 0.381034 0.540691 0.002106 0.000020 -0.004215 0.000298 15 C -0.022836 0.002106 4.906236 0.367131 0.509923 -0.051751 16 H -0.000074 0.000020 0.367131 0.624219 -0.051751 -0.007408 17 C -0.016895 -0.004215 0.509923 -0.051751 4.906237 0.367131 18 H 0.000631 0.000298 -0.051751 -0.007408 0.367131 0.624219 19 O -0.039178 0.002500 0.000580 -0.000014 0.000474 0.000001 20 O 0.230650 -0.036731 0.000474 0.000001 0.000580 -0.000014 21 C -0.058175 0.005649 -0.000127 0.000000 -0.000127 0.000000 22 H 0.003983 0.000081 0.000006 0.000000 0.000006 0.000000 23 H 0.004888 -0.000394 -0.000062 0.000000 -0.000062 0.000000 19 20 21 22 23 1 C -0.000389 -0.010796 0.000260 -0.000074 0.000715 2 C -0.010796 -0.000389 0.000260 -0.000074 0.000715 3 C 0.000320 -0.004495 -0.000450 0.000066 0.000522 4 H 0.000124 0.013076 -0.000292 0.000259 -0.001804 5 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 6 C -0.004495 0.000320 -0.000450 0.000066 0.000522 7 H 0.013076 0.000124 -0.000292 0.000259 -0.001804 8 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 9 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 10 H -0.000011 0.000524 -0.000038 0.000000 0.000009 11 C 0.230650 -0.039178 -0.058175 0.003983 0.004888 12 H -0.036731 0.002500 0.005649 0.000081 -0.000394 13 C -0.039178 0.230650 -0.058175 0.003983 0.004888 14 H 0.002500 -0.036731 0.005649 0.000081 -0.000394 15 C 0.000580 0.000474 -0.000127 0.000006 -0.000062 16 H -0.000014 0.000001 0.000000 0.000000 0.000000 17 C 0.000474 0.000580 -0.000127 0.000006 -0.000062 18 H 0.000001 -0.000014 0.000000 0.000000 0.000000 19 O 8.190566 -0.042486 0.255654 -0.035465 -0.050954 20 O -0.042486 8.190566 0.255654 -0.035465 -0.050954 21 C 0.255654 0.255654 4.669077 0.366233 0.360615 22 H -0.035465 -0.035465 0.366233 0.618267 -0.072750 23 H -0.050954 -0.050954 0.360615 -0.072750 0.665569 Mulliken charges: 1 1 C -0.149471 2 C -0.149472 3 C -0.285526 4 H 0.146537 5 H 0.146381 6 C -0.285527 7 H 0.146538 8 H 0.146381 9 H 0.122806 10 H 0.122806 11 C 0.074773 12 H 0.168165 13 C 0.074774 14 H 0.168165 15 C -0.110655 16 H 0.115827 17 C -0.110654 18 H 0.115827 19 O -0.473951 20 O -0.473951 21 C 0.199137 22 H 0.150543 23 H 0.140547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026665 2 C -0.026666 3 C 0.007392 6 C 0.007391 11 C 0.242939 13 C 0.242939 15 C 0.005172 17 C 0.005172 19 O -0.473951 20 O -0.473951 21 C 0.490228 Electronic spatial extent (au): = 1462.8629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2909 Y= 0.0000 Z= -0.2502 Tot= 0.3837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0629 YY= -66.2573 ZZ= -61.0977 XY= 0.0000 XZ= 2.5928 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5903 YY= -1.7846 ZZ= 3.3749 XY= 0.0000 XZ= 2.5928 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3311 YYY= 0.0000 ZZZ= -4.5907 XYY= -4.5855 XXY= 0.0000 XXZ= 2.3252 XZZ= 4.2920 YZZ= 0.0000 YYZ= -4.6299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3232 YYYY= -454.0201 ZZZZ= -400.8194 XXXY= -0.0001 XXXZ= 25.2474 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4226 ZZZY= 0.0001 XXYY= -270.3027 XXZZ= -230.4571 YYZZ= -137.0179 XXYZ= -0.0001 YYXZ= 2.4756 ZZXY= 0.0000 N-N= 6.505347246306D+02 E-N=-2.466037935731D+03 KE= 4.958567669219D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292294 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 -10.168861 15.885789 12 O -1.107169 2.296505 13 O -1.013194 2.785726 14 O -0.829086 1.400528 15 O -0.765908 1.721677 16 O -0.733697 1.473756 17 O -0.728679 1.513931 18 O -0.643758 1.895240 19 O -0.614529 1.756488 20 O -0.603991 1.457242 21 O -0.584677 1.408520 22 O -0.532375 1.336066 23 O -0.511543 1.178817 24 O -0.494178 0.996047 25 O -0.470197 1.352490 26 O -0.446710 1.573928 27 O -0.443555 1.143099 28 O -0.441039 1.573704 29 O -0.405580 1.357449 30 O -0.397905 1.212968 31 O -0.389636 1.719052 32 O -0.384148 1.292359 33 O -0.373293 1.575368 34 O -0.355257 2.366232 35 O -0.348823 1.413692 36 O -0.328581 1.797067 37 O -0.319427 1.470129 38 O -0.317081 1.391307 39 O -0.286260 1.368457 40 O -0.198007 1.279524 41 O -0.185597 1.798748 42 V -0.006986 1.479520 43 V 0.010190 1.673710 44 V 0.083786 0.940095 45 V 0.112325 0.984520 46 V 0.119135 1.770320 47 V 0.122462 1.842701 48 V 0.123156 0.999951 49 V 0.135170 1.073449 50 V 0.144242 1.535467 51 V 0.145255 1.041196 52 V 0.163944 1.653373 53 V 0.171440 1.388370 54 V 0.177645 1.367843 55 V 0.192704 1.270997 56 V 0.197772 2.353472 57 V 0.203000 1.219637 58 V 0.228894 1.314201 59 V 0.236115 1.143584 60 V 0.242722 1.412729 61 V 0.249113 1.439829 62 V 0.304388 1.683485 63 V 0.313625 1.479583 64 V 0.326617 1.752383 65 V 0.370132 2.525571 66 V 0.432155 1.929561 67 V 0.473980 1.814296 68 V 0.477969 1.842647 69 V 0.491403 1.616052 70 V 0.508307 2.036386 71 V 0.523165 2.095526 72 V 0.546532 2.522511 73 V 0.547871 1.755727 74 V 0.548666 2.108089 75 V 0.568908 2.371595 76 V 0.579342 2.171913 77 V 0.607432 2.323801 78 V 0.613352 1.950972 79 V 0.618227 1.942476 80 V 0.636308 2.358937 81 V 0.663090 2.521665 82 V 0.678633 2.532031 83 V 0.712833 2.399492 84 V 0.722926 2.418510 85 V 0.740943 2.512576 86 V 0.751903 2.579566 87 V 0.775362 2.174751 88 V 0.795743 2.393656 89 V 0.798769 2.614808 90 V 0.810717 2.532911 91 V 0.828471 2.500807 92 V 0.842116 2.285880 93 V 0.854432 2.766058 94 V 0.864507 2.706393 95 V 0.880603 2.597026 96 V 0.884445 2.489244 97 V 0.885197 2.711088 98 V 0.887092 2.868272 99 V 0.898060 2.577234 100 V 0.913863 2.700560 101 V 0.937164 2.656091 102 V 0.940306 2.589422 103 V 0.951237 2.714879 104 V 1.007934 2.256276 105 V 1.014393 2.336519 106 V 1.022940 2.836183 107 V 1.027252 2.464713 108 V 1.092084 3.076154 109 V 1.099203 2.654273 110 V 1.114138 2.823578 111 V 1.149192 2.615981 112 V 1.151882 2.999829 113 V 1.189474 2.470872 114 V 1.204060 2.548201 115 V 1.251286 2.394803 116 V 1.264380 2.522640 117 V 1.367257 2.620159 118 V 1.370469 2.851698 119 V 1.398324 2.557523 120 V 1.427011 2.655071 121 V 1.432158 2.569738 122 V 1.438594 2.643915 123 V 1.475732 2.604525 124 V 1.492049 2.727365 125 V 1.526434 2.731816 126 V 1.585314 2.729127 127 V 1.639996 2.848133 128 V 1.661093 2.867851 129 V 1.720445 2.847176 130 V 1.723414 2.956620 131 V 1.758438 2.890018 132 V 1.770888 3.084057 133 V 1.794191 3.089670 134 V 1.859997 3.080320 135 V 1.877790 3.223032 136 V 1.885342 3.369086 137 V 1.908425 3.243998 138 V 1.935620 3.247705 139 V 1.958246 3.419387 140 V 1.976524 3.549638 141 V 1.978381 3.699346 142 V 1.981005 3.551723 143 V 2.000532 3.502341 144 V 2.019362 3.666579 145 V 2.041623 3.521252 146 V 2.088902 3.490903 147 V 2.120236 3.689774 148 V 2.140829 3.518012 149 V 2.160167 3.640447 150 V 2.230142 3.506034 151 V 2.254874 3.549667 152 V 2.262019 3.557628 153 V 2.279930 3.600197 154 V 2.291930 3.680443 155 V 2.309614 3.817265 156 V 2.318557 3.601938 157 V 2.371156 3.779134 158 V 2.401506 3.844959 159 V 2.434351 3.875045 160 V 2.448083 3.771381 161 V 2.451446 3.854216 162 V 2.484074 3.927498 163 V 2.522232 3.909182 164 V 2.545378 4.007400 165 V 2.598899 4.362537 166 V 2.627410 4.427879 167 V 2.645177 4.262197 168 V 2.675684 4.223230 169 V 2.692957 4.304445 170 V 2.694420 4.369063 171 V 2.736159 4.291617 172 V 2.765899 4.302998 173 V 2.803903 4.577704 174 V 2.866866 4.485892 175 V 2.879961 4.651928 176 V 2.944564 4.768124 177 V 3.105759 4.916554 178 V 3.131186 4.838700 179 V 4.006209 10.862414 180 V 4.105772 10.794555 181 V 4.127668 10.147722 182 V 4.252026 10.394557 183 V 4.268091 10.250321 184 V 4.362068 10.479340 185 V 4.370183 10.258843 186 V 4.448589 10.340632 187 V 4.489348 10.367751 188 V 4.649648 10.705344 189 V 4.874511 11.552587 Total kinetic energy from orbitals= 4.958567669219D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RB3LYP|6-31G(d)|C9H12O2|SJH115|20-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.1 938016129,1.3645342778,0.0801494911|C,-1.193842719,-1.3645170005,0.079 9772198|C,-0.7898708606,0.779009133,1.4179079207|H,0.1840177572,1.1834 416446,1.7148879208|H,-1.503840321,1.1417865618,2.1703628611|C,-0.7898 919985,-0.7791729944,1.4178089539|H,0.183986588,-1.1836698994,1.714734 3527|H,-1.5038686548,-1.1420267672,2.1702202859|H,-1.0886013622,-2.444 6781636,-0.0108349338|H,-1.08852849,2.4447038564,-0.0105252989|C,0.756 9523554,-0.6945604956,-0.9724710882|H,0.5032621174,-1.3445117638,-1.79 32705799|C,0.7569700842,0.6946592919,-0.972383469|H,0.5032971906,1.344 7200191,-1.7931016308|C,-2.1107669194,-0.703804414,-0.7233701075|H,-2. 6516890644,-1.2442528357,-1.4977796551|C,-2.1107460482,0.7039509458,-0 .7232811361|H,-2.6516517776,1.244513278,-1.4976226063|O,1.8156469252,- 1.1479356559,-0.189025706|O,1.8156768557,1.147908527,-0.1888815207|C,2 .404763396,-0.0000591418,0.4145757127|H,3.4879071313,-0.0000620166,0.2 346083937|H,2.2021514278,-0.0001243868,1.4943986199||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.488669|RMSD=6.663e-009|RMSF=8.452e-007|Dipol e=0.114274,0.0000075,-0.0986293|Quadrupole=-1.1758872,-1.3268401,2.502 7273,-0.0001211,1.9338414,-0.0002676|PG=C01 [X(C9H12O2)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 12 minutes 31.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:51:16 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\TSOpt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1938016129,1.3645342778,0.0801494911 C,0,-1.193842719,-1.3645170005,0.0799772198 C,0,-0.7898708606,0.779009133,1.4179079207 H,0,0.1840177572,1.1834416446,1.7148879208 H,0,-1.503840321,1.1417865618,2.1703628611 C,0,-0.7898919985,-0.7791729944,1.4178089539 H,0,0.183986588,-1.1836698994,1.7147343527 H,0,-1.5038686548,-1.1420267672,2.1702202859 H,0,-1.0886013622,-2.4446781636,-0.0108349338 H,0,-1.08852849,2.4447038564,-0.0105252989 C,0,0.7569523554,-0.6945604956,-0.9724710882 H,0,0.5032621174,-1.3445117638,-1.7932705799 C,0,0.7569700842,0.6946592919,-0.972383469 H,0,0.5032971906,1.3447200191,-1.7931016308 C,0,-2.1107669194,-0.703804414,-0.7233701075 H,0,-2.6516890644,-1.2442528357,-1.4977796551 C,0,-2.1107460482,0.7039509458,-0.7232811361 H,0,-2.6516517776,1.244513278,-1.4976226063 O,0,1.8156469252,-1.1479356559,-0.189025706 O,0,1.8156768557,1.147908527,-0.1888815207 C,0,2.404763396,-0.0000591418,0.4145757127 H,0,3.4879071313,-0.0000620166,0.2346083937 H,0,2.2021514278,-0.0001243868,1.4943986199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.3156 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3156 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.5582 calculate D2E/DX2 analytically ! ! R12 R(4,23) 2.35 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(7,23) 2.35 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(13,20) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4078 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 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(3,1,10) 115.5335 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 93.7233 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 120.2509 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 99.6509 calculate D2E/DX2 analytically ! ! A5 A(10,1,17) 119.2219 calculate D2E/DX2 analytically ! ! A6 A(13,1,17) 98.9696 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.5335 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 93.7231 calculate D2E/DX2 analytically ! ! A9 A(6,2,15) 120.2509 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 99.651 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 119.2219 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 98.9696 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.4921 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.6854 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 112.7303 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 105.669 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 111.6657 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 109.2789 calculate D2E/DX2 analytically ! ! A19 A(3,4,23) 123.5088 calculate D2E/DX2 analytically ! ! A20 A(2,6,3) 112.7303 calculate D2E/DX2 analytically ! ! A21 A(2,6,7) 109.4921 calculate D2E/DX2 analytically ! ! A22 A(2,6,8) 107.6854 calculate D2E/DX2 analytically ! ! A23 A(3,6,7) 111.6657 calculate D2E/DX2 analytically ! ! A24 A(3,6,8) 109.2789 calculate D2E/DX2 analytically ! ! A25 A(7,6,8) 105.669 calculate D2E/DX2 analytically ! ! A26 A(6,7,23) 123.5087 calculate D2E/DX2 analytically ! ! A27 A(2,11,12) 88.4727 calculate D2E/DX2 analytically ! ! A28 A(2,11,13) 106.8162 calculate D2E/DX2 analytically ! ! A29 A(2,11,19) 106.8885 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 127.1126 calculate D2E/DX2 analytically ! ! A31 A(12,11,19) 114.2779 calculate D2E/DX2 analytically ! ! A32 A(13,11,19) 108.9925 calculate D2E/DX2 analytically ! ! A33 A(1,13,11) 106.8163 calculate D2E/DX2 analytically ! ! A34 A(1,13,14) 88.4728 calculate D2E/DX2 analytically ! ! A35 A(1,13,20) 106.8884 calculate D2E/DX2 analytically ! ! A36 A(11,13,14) 127.1126 calculate D2E/DX2 analytically ! ! A37 A(11,13,20) 108.9925 calculate D2E/DX2 analytically ! ! A38 A(14,13,20) 114.2779 calculate D2E/DX2 analytically ! ! A39 A(2,15,16) 120.2857 calculate D2E/DX2 analytically ! ! A40 A(2,15,17) 118.4539 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.7788 calculate D2E/DX2 analytically ! ! A42 A(1,17,15) 118.4539 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 120.2857 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.7788 calculate D2E/DX2 analytically ! ! A45 A(11,19,21) 106.8814 calculate D2E/DX2 analytically ! ! A46 A(13,20,21) 106.8814 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) 109.8867 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7873 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8867 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0608 calculate D2E/DX2 analytically ! ! A53 A(4,23,7) 60.4835 calculate D2E/DX2 analytically ! ! A54 A(4,23,21) 104.5109 calculate D2E/DX2 analytically ! ! A55 A(7,23,21) 104.5107 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -47.6222 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 66.8075 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) -172.5749 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 54.9265 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 169.3561 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -70.0262 calculate D2E/DX2 analytically ! ! D7 D(17,1,3,4) 157.5663 calculate D2E/DX2 analytically ! ! D8 D(17,1,3,5) -88.004 calculate D2E/DX2 analytically ! ! D9 D(17,1,3,6) 32.6136 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 64.9014 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -166.5994 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,20) -51.6541 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) -178.4052 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) -49.9059 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,20) 65.0393 calculate D2E/DX2 analytically ! ! D16 D(17,1,13,11) -56.5231 calculate D2E/DX2 analytically ! ! D17 D(17,1,13,14) 71.9762 calculate D2E/DX2 analytically ! ! D18 D(17,1,13,20) -173.0786 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) -34.4309 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 159.4828 calculate D2E/DX2 analytically ! ! D21 D(10,1,17,15) 171.675 calculate D2E/DX2 analytically ! ! D22 D(10,1,17,18) 5.5887 calculate D2E/DX2 analytically ! ! D23 D(13,1,17,15) 65.2499 calculate D2E/DX2 analytically ! ! D24 D(13,1,17,18) -100.8364 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) 172.575 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 47.6223 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -66.8073 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 70.0263 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -54.9263 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -169.356 calculate D2E/DX2 analytically ! ! D31 D(15,2,6,3) -32.6133 calculate D2E/DX2 analytically ! ! D32 D(15,2,6,7) -157.566 calculate D2E/DX2 analytically ! ! D33 D(15,2,6,8) 88.0043 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 166.5992 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -64.9016 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,19) 51.6539 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) 49.9057 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) 178.405 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,19) -65.0395 calculate D2E/DX2 analytically ! ! D40 D(15,2,11,12) -71.9763 calculate D2E/DX2 analytically ! ! D41 D(15,2,11,13) 56.5229 calculate D2E/DX2 analytically ! ! D42 D(15,2,11,19) 173.0784 calculate D2E/DX2 analytically ! ! D43 D(6,2,15,16) -159.4829 calculate D2E/DX2 analytically ! ! D44 D(6,2,15,17) 34.4308 calculate D2E/DX2 analytically ! ! D45 D(9,2,15,16) -5.5886 calculate D2E/DX2 analytically ! ! D46 D(9,2,15,17) -171.675 calculate D2E/DX2 analytically ! ! D47 D(11,2,15,16) 100.8366 calculate D2E/DX2 analytically ! ! D48 D(11,2,15,17) -65.2497 calculate D2E/DX2 analytically ! ! D49 D(1,3,4,23) -101.4876 calculate D2E/DX2 analytically ! ! D50 D(5,3,4,23) 142.7917 calculate D2E/DX2 analytically ! ! D51 D(6,3,4,23) 24.0796 calculate D2E/DX2 analytically ! ! D52 D(1,3,6,2) -0.0002 calculate D2E/DX2 analytically ! ! D53 D(1,3,6,7) 123.7586 calculate D2E/DX2 analytically ! ! D54 D(1,3,6,8) -119.7011 calculate D2E/DX2 analytically ! ! D55 D(4,3,6,2) -123.7589 calculate D2E/DX2 analytically ! ! D56 D(4,3,6,7) -0.0002 calculate D2E/DX2 analytically ! ! D57 D(4,3,6,8) 116.5401 calculate D2E/DX2 analytically ! ! D58 D(5,3,6,2) 119.7008 calculate D2E/DX2 analytically ! ! D59 D(5,3,6,7) -116.5405 calculate D2E/DX2 analytically ! ! D60 D(5,3,6,8) -0.0002 calculate D2E/DX2 analytically ! ! D61 D(3,4,23,7) -26.0345 calculate D2E/DX2 analytically ! ! D62 D(3,4,23,21) 72.6438 calculate D2E/DX2 analytically ! ! D63 D(2,6,7,23) 101.4879 calculate D2E/DX2 analytically ! ! D64 D(3,6,7,23) -24.0793 calculate D2E/DX2 analytically ! ! D65 D(8,6,7,23) -142.7913 calculate D2E/DX2 analytically ! ! D66 D(6,7,23,4) 26.0344 calculate D2E/DX2 analytically ! ! D67 D(6,7,23,21) -72.6442 calculate D2E/DX2 analytically ! ! D68 D(2,11,13,1) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(2,11,13,14) -101.1724 calculate D2E/DX2 analytically ! ! D70 D(2,11,13,20) 115.1495 calculate D2E/DX2 analytically ! ! D71 D(12,11,13,1) 101.1724 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,14) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,20) -143.6781 calculate D2E/DX2 analytically ! ! D74 D(19,11,13,1) -115.1494 calculate D2E/DX2 analytically ! ! D75 D(19,11,13,14) 143.6781 calculate D2E/DX2 analytically ! ! D76 D(19,11,13,20) 0.0 calculate D2E/DX2 analytically ! ! D77 D(2,11,19,21) -109.4314 calculate D2E/DX2 analytically ! ! D78 D(12,11,19,21) 154.4616 calculate D2E/DX2 analytically ! ! D79 D(13,11,19,21) 5.6714 calculate D2E/DX2 analytically ! ! D80 D(1,13,20,21) 109.4314 calculate D2E/DX2 analytically ! ! D81 D(11,13,20,21) -5.6714 calculate D2E/DX2 analytically ! ! D82 D(14,13,20,21) -154.4616 calculate D2E/DX2 analytically ! ! D83 D(2,15,17,1) 0.0 calculate D2E/DX2 analytically ! ! D84 D(2,15,17,18) 166.1588 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,1) -166.1588 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D87 D(11,19,21,20) -9.0805 calculate D2E/DX2 analytically ! ! D88 D(11,19,21,22) -128.4004 calculate D2E/DX2 analytically ! ! D89 D(11,19,21,23) 110.4149 calculate D2E/DX2 analytically ! ! D90 D(13,20,21,19) 9.0805 calculate D2E/DX2 analytically ! ! D91 D(13,20,21,22) 128.4004 calculate D2E/DX2 analytically ! ! D92 D(13,20,21,23) -110.4149 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,4) -90.3282 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,7) -27.6309 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,4) 27.6309 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,7) 90.3283 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,4) 148.6514 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,7) -148.6513 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 -1.193802 1.364534 0.080149 2 6 0 -1.193843 -1.364517 0.079977 3 6 0 -0.789871 0.779009 1.417908 4 1 0 0.184018 1.183442 1.714888 5 1 0 -1.503840 1.141787 2.170363 6 6 0 -0.789892 -0.779173 1.417809 7 1 0 0.183987 -1.183670 1.714734 8 1 0 -1.503869 -1.142027 2.170220 9 1 0 -1.088601 -2.444678 -0.010835 10 1 0 -1.088528 2.444704 -0.010525 11 6 0 0.756952 -0.694560 -0.972471 12 1 0 0.503262 -1.344512 -1.793271 13 6 0 0.756970 0.694659 -0.972383 14 1 0 0.503297 1.344720 -1.793102 15 6 0 -2.110767 -0.703804 -0.723370 16 1 0 -2.651689 -1.244253 -1.497780 17 6 0 -2.110746 0.703951 -0.723281 18 1 0 -2.651652 1.244513 -1.497623 19 8 0 1.815647 -1.147936 -0.189026 20 8 0 1.815677 1.147909 -0.188882 21 6 0 2.404763 -0.000059 0.414576 22 1 0 3.487907 -0.000062 0.234608 23 1 0 2.202151 -0.000124 1.494399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729051 0.000000 3 C 1.515123 2.558897 0.000000 4 H 2.145589 3.326188 1.095546 0.000000 5 H 2.124790 3.278318 1.098885 1.748730 0.000000 6 C 2.558898 1.515123 1.558182 2.211021 2.183150 7 H 3.326186 2.145589 2.211021 2.367112 2.909313 8 H 3.278321 2.124790 2.183150 2.909311 2.283813 9 H 3.811751 1.089069 3.538744 4.214372 4.218148 10 H 1.089069 3.811751 2.214533 2.487410 2.574170 11 C 3.025446 2.315619 3.205929 3.328219 4.284946 12 H 3.705220 2.527770 4.061182 4.335855 5.091221 13 C 2.315614 3.025449 2.848390 2.790808 3.897184 14 H 2.527767 3.705222 3.507548 3.526179 4.447340 15 C 2.400936 1.386599 2.920372 3.843545 3.485435 16 H 3.379507 2.151533 4.007641 4.925055 4.523937 17 C 1.386600 2.400936 2.516950 3.382384 2.988848 18 H 2.151534 3.379507 3.490450 4.285438 3.844755 19 O 3.929598 3.029240 3.617192 3.423802 4.672102 20 O 3.029235 3.929602 3.083300 2.507571 4.072501 21 C 3.863111 3.863116 3.437922 2.832525 4.434386 22 H 4.878973 4.878978 4.506277 3.808883 5.474350 23 H 3.923632 3.923638 3.092749 2.349959 3.936402 6 7 8 9 10 6 C 0.000000 7 H 1.095546 0.000000 8 H 1.098885 1.748730 0.000000 9 H 2.214533 2.487411 2.574170 0.000000 10 H 3.538743 4.214370 4.218151 4.889382 0.000000 11 C 2.848390 2.790805 3.897184 2.719140 3.766447 12 H 3.507547 3.526174 4.447340 2.630869 4.479970 13 C 3.205929 3.328218 4.284946 3.766450 2.719134 14 H 4.061183 4.335854 5.091222 4.479973 2.630865 15 C 2.516950 3.382383 2.988851 2.140834 3.386181 16 H 3.490450 4.285437 3.844758 2.468860 4.273616 17 C 2.920373 3.843544 3.485439 3.386181 2.140834 18 H 4.007642 4.925054 4.523942 4.273616 2.468860 19 O 3.083300 2.507567 4.072500 3.185585 4.623111 20 O 3.617193 3.423803 4.672103 4.623117 3.185577 21 C 3.437924 2.832525 4.434386 4.284943 4.284935 22 H 4.506278 3.808883 5.474349 5.194307 5.194298 23 H 3.092751 2.349961 3.936402 4.366993 4.366985 11 12 13 14 15 11 C 0.000000 12 H 1.077268 0.000000 13 C 1.389220 2.212791 0.000000 14 H 2.212790 2.689232 1.077268 0.000000 15 C 2.878533 2.896263 3.200254 3.489142 0.000000 16 H 3.492413 3.170344 3.956561 4.091935 1.088297 17 C 3.200254 3.489143 2.878530 2.896260 1.407755 18 H 3.956561 4.091936 3.492409 3.170339 2.165171 19 O 1.392900 2.081970 2.264863 3.241705 3.987418 20 O 2.264863 3.241706 1.392900 2.081970 4.373955 21 C 2.263076 3.209026 2.263076 3.209025 4.709585 22 H 3.065531 3.850707 3.065532 3.850707 5.723472 23 H 2.942157 3.937305 2.942157 3.937305 4.900503 16 17 18 19 20 16 H 0.000000 17 C 2.165171 0.000000 18 H 2.488766 1.088297 0.000000 19 O 4.656093 4.373954 5.233832 0.000000 20 O 5.233833 3.987415 4.656089 2.295844 0.000000 21 C 5.547327 4.709583 5.547323 1.424434 1.424434 22 H 6.499525 5.723470 6.499521 2.072084 2.072084 23 H 5.836159 4.900501 5.836156 2.073831 2.073831 21 22 23 21 C 0.000000 22 H 1.097993 0.000000 23 H 1.098667 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 -1.194020 1.364526 0.078242 2 6 0 -1.194026 -1.364526 0.078234 3 6 0 -0.792314 0.779086 1.416708 4 1 0 0.181073 1.183549 1.715288 5 1 0 -1.507543 1.141900 2.167949 6 6 0 -0.792315 -0.779096 1.416703 7 1 0 0.181072 -1.183563 1.715277 8 1 0 -1.507542 -1.141914 2.167944 9 1 0 -1.088620 -2.444691 -0.012337 10 1 0 -1.088609 2.444691 -0.012322 11 6 0 0.758514 -0.694608 -0.970998 12 1 0 0.506201 -1.344612 -1.792181 13 6 0 0.758514 0.694612 -0.970994 14 1 0 0.506202 1.344620 -1.792173 15 6 0 -2.109617 -0.703873 -0.726681 16 1 0 -2.649240 -1.244375 -1.501960 17 6 0 -2.109614 0.703882 -0.726677 18 1 0 -2.649234 1.244391 -1.501953 19 8 0 1.815905 -1.147922 -0.185760 20 8 0 1.815906 1.147922 -0.185754 21 6 0 2.403999 -0.000002 0.418754 22 1 0 3.487442 -0.000002 0.240594 23 1 0 2.199586 -0.000005 1.498238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100385 1.0127532 0.9486986 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.256370502311 2.578579656293 0.147856719166 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 -2.256370502311 2.578579656293 0.147856719166 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 -2.256370502311 2.578579656293 0.147856719166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.256370502311 2.578579656293 0.147856719166 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256382358711 -2.578579873132 0.147841643002 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 -2.256382358711 -2.578579873132 0.147841643002 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 -2.256382358711 -2.578579873132 0.147841643002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256382358711 -2.578579873132 0.147841643002 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.497256774466 1.472259428968 2.677190420944 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 -1.497256774466 1.472259428968 2.677190420944 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 -1.497256774466 1.472259428968 2.677190420944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.497256774466 1.472259428968 2.677190420944 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.342177436362 2.236583382137 3.241424972801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.342177436362 2.236583382137 3.241424972801 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.848842678069 2.157877809532 4.096829898153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -2.848842678069 2.157877809532 4.096829898153 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.497259135136 -1.472278063146 2.677180674072 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -1.497259135136 -1.472278063146 2.677180674072 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -1.497259135136 -1.472278063146 2.677180674072 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.497259135136 -1.472278063146 2.677180674072 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.342175641350 -2.236609171708 3.241404078747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.342175641350 -2.236609171708 3.241404078747 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.848841142280 -2.157903929714 4.096820306319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.848841142280 -2.157903929714 4.096820306319 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -2.057193141030 -4.619796441401 -0.023313475275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -2.057193141030 -4.619796441401 -0.023313475275 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -2.057173364321 4.619796554957 -0.023284591233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -2.057173364321 4.619796554957 -0.023284591233 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 1.433383098714 -1.312618265240 -1.834920398916 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 C11 Shell 30 SP 3 bf 74 - 77 1.433383098714 -1.312618265240 -1.834920398916 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 C11 Shell 31 SP 1 bf 78 - 81 1.433383098714 -1.312618265240 -1.834920398916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 1.433383098714 -1.312618265240 -1.834920398916 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 0.956582075303 -2.540947659989 -3.386730354106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 0.956582075303 -2.540947659989 -3.386730354106 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 1.433383094528 1.312626676937 -1.834912876619 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 36 SP 3 bf 91 - 94 1.433383094528 1.312626676937 -1.834912876619 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 37 SP 1 bf 95 - 98 1.433383094528 1.312626676937 -1.834912876619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 1.433383094528 1.312626676937 -1.834912876619 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.956583494048 2.540963928018 -3.386717043092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.956583494048 2.540963928018 -3.386717043092 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.986598563685 -1.330127539849 -1.373228773810 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.986598563685 -1.330127539849 -1.373228773810 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.986598563685 -1.330127539849 -1.373228773810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.986598563685 -1.330127539849 -1.373228773810 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.006337351227 -2.351528191531 -2.838292615166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.006337351227 -2.351528191531 -2.838292615166 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.986593077329 1.330144557908 -1.373220796163 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.986593077329 1.330144557908 -1.373220796163 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.986593077329 1.330144557908 -1.373220796163 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.986593077329 1.330144557908 -1.373220796163 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.006326916586 2.351558182001 -2.838278969979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.006326916586 2.351558182001 -2.838278969979 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431563890524 -2.169258492915 -0.351035776167 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 3.431563890524 -2.169258492915 -0.351035776167 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 3.431563890524 -2.169258492915 -0.351035776167 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431563890524 -2.169258492915 -0.351035776167 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431565079062 2.169258265478 -0.351024505976 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 3.431565079062 2.169258265478 -0.351024505976 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 3.431565079062 2.169258265478 -0.351024505976 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431565079062 2.169258265478 -0.351024505976 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542900625993 -0.000003374437 0.791330745308 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 4.542900625993 -0.000003374437 0.791330745308 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 4.542900625993 -0.000003374437 0.791330745308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542900625993 -0.000003374437 0.791330745308 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590310204231 -0.000003167423 0.454657231558 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 6.590310204231 -0.000003167423 0.454657231558 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.156615539945 -0.000008701190 2.831258676511 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 4.156615539945 -0.000008701190 2.831258676511 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 650.5347246306 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: "H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\TSOpt.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=0.77D-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. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.88D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.46D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 407 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 -0.53238 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -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 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 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 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 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 0.81072 0.82847 Alpha virt. eigenvalues -- 0.84212 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93716 Alpha virt. eigenvalues -- 0.94031 0.95124 1.00793 1.01439 1.02294 Alpha virt. eigenvalues -- 1.02725 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15188 1.18947 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37047 1.39832 1.42701 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49205 1.52643 1.58531 Alpha virt. eigenvalues -- 1.64000 1.66109 1.72045 1.72341 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87779 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04162 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16017 2.23014 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27993 2.29193 2.30961 2.31856 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45145 Alpha virt. eigenvalues -- 2.48407 2.52223 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76590 2.80390 2.86687 2.87996 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36207 4.37018 4.44859 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 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 0.00004 -0.00011 0.00022 2 2S -0.00013 -0.00007 0.00012 -0.00041 0.00085 3 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 5 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 6 3S 0.00107 0.00042 -0.00079 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-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 0.42806 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42486 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08855 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 -0.00139 -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 0.09571 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 0.02607 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 0.04185 -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 0.00275 186 22 H 1S -0.00137 -0.00146 0.00000 0.00048 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 0.16570 188 23 H 1S -0.00073 -0.01185 0.22401 189 2S -0.01284 -0.04733 0.12138 0.19880 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61236 4 2PY 0.72535 5 2PZ 0.68245 6 3S 0.59619 7 3PX 0.32768 8 3PY 0.24311 9 3PZ 0.25795 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68245 21 3S 0.59619 22 3PX 0.32768 23 3PY 0.24311 24 3PZ 0.25795 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 1.99220 32 2S 0.68132 33 2PX 0.72499 34 2PY 0.68460 35 2PZ 0.69614 36 3S 0.58935 37 3PX 0.33283 38 3PY 0.27009 39 3PZ 0.28728 40 4XX 0.00505 41 4YY -0.00217 42 4ZZ -0.00062 43 4XY 0.00716 44 4XZ 0.00969 45 4YZ 0.00762 46 4 H 1S 0.53199 47 2S 0.32147 48 5 H 1S 0.52953 49 2S 0.32409 50 6 C 1S 1.99220 51 2S 0.68132 52 2PX 0.72499 53 2PY 0.68460 54 2PZ 0.69614 55 3S 0.58935 56 3PX 0.33283 57 3PY 0.27009 58 3PZ 0.28728 59 4XX 0.00505 60 4YY -0.00217 61 4ZZ -0.00062 62 4XY 0.00716 63 4XZ 0.00969 64 4YZ 0.00762 65 7 H 1S 0.53199 66 2S 0.32147 67 8 H 1S 0.52953 68 2S 0.32409 69 9 H 1S 0.53359 70 2S 0.34361 71 10 H 1S 0.53359 72 2S 0.34361 73 11 C 1S 1.99219 74 2S 0.70394 75 2PX 0.59316 76 2PY 0.75709 77 2PZ 0.65430 78 3S 0.49498 79 3PX 0.25384 80 3PY 0.17399 81 3PZ 0.26764 82 4XX -0.00742 83 4YY 0.00527 84 4ZZ -0.00003 85 4XY 0.01112 86 4XZ 0.01091 87 4YZ 0.01425 88 12 H 1S 0.52970 89 2S 0.30213 90 13 C 1S 1.99219 91 2S 0.70394 92 2PX 0.59317 93 2PY 0.75709 94 2PZ 0.65430 95 3S 0.49498 96 3PX 0.25384 97 3PY 0.17399 98 3PZ 0.26764 99 4XX -0.00742 100 4YY 0.00527 101 4ZZ -0.00003 102 4XY 0.01112 103 4XZ 0.01091 104 4YZ 0.01425 105 14 H 1S 0.52970 106 2S 0.30213 107 15 C 1S 1.99191 108 2S 0.70501 109 2PX 0.64895 110 2PY 0.74795 111 2PZ 0.68316 112 3S 0.50002 113 3PX 0.32197 114 3PY 0.20203 115 3PZ 0.30109 116 4XX -0.01176 117 4YY 0.00155 118 4ZZ -0.00527 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64895 127 2PY 0.74795 128 2PZ 0.68316 129 3S 0.50002 130 3PX 0.32197 131 3PY 0.20203 132 3PZ 0.30109 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00528 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96357 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55960 149 3PZ 0.56877 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 0.93698 159 2PY 0.96357 160 2PZ 1.01234 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55960 164 3PZ 0.56877 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 0.73005 174 2PY 0.53059 175 2PZ 0.72490 176 3S 0.45533 177 3PX 0.24768 178 3PY 0.09849 179 3PZ 0.23697 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 0.30932 188 23 H 1S 0.54161 189 2S 0.31785 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999270 -0.022711 0.374476 -0.033816 -0.039434 -0.033023 2 C -0.022711 4.999267 -0.033023 0.001389 0.002384 0.374476 3 C 0.374476 -0.033023 5.060591 0.352746 0.375819 0.333677 4 H -0.033816 0.001389 0.352746 0.605948 -0.042568 -0.027676 5 H -0.039434 0.002384 0.375819 -0.042568 0.602091 -0.034061 6 C -0.033023 0.374476 0.333677 -0.027676 -0.034061 5.060590 7 H 0.001389 -0.033816 -0.027676 -0.012412 0.004405 0.352746 8 H 0.002384 -0.039434 -0.034061 0.004405 -0.012446 0.375819 9 H 0.000137 0.361914 0.005215 -0.000156 -0.000112 -0.051199 10 H 0.361914 0.000137 -0.051199 -0.000666 -0.000656 0.005215 11 C -0.006325 0.109654 -0.014420 0.000553 0.000341 -0.004121 12 H 0.001041 -0.018626 0.000286 -0.000050 0.000003 0.000461 13 C 0.109654 -0.006325 -0.004121 -0.010505 0.002064 -0.014420 14 H -0.018626 0.001041 0.000461 0.000522 -0.000059 0.000286 15 C -0.043945 0.553423 -0.031231 0.001074 0.001688 -0.023518 16 H 0.006077 -0.052127 -0.000156 0.000017 -0.000001 0.005698 17 C 0.553422 -0.043945 -0.023518 0.003493 -0.005863 -0.031231 18 H -0.052127 0.006077 0.005698 -0.000199 -0.000050 -0.000156 19 O -0.000389 -0.010796 0.000320 0.000124 -0.000028 -0.004495 20 O -0.010796 -0.000389 -0.004495 0.013076 0.000029 0.000320 21 C 0.000260 0.000260 -0.000450 -0.000292 -0.000014 -0.000450 22 H -0.000074 -0.000074 0.000066 0.000259 -0.000002 0.000066 23 H 0.000715 0.000715 0.000522 -0.001804 0.000088 0.000522 7 8 9 10 11 12 1 C 0.001389 0.002384 0.000137 0.361914 -0.006325 0.001041 2 C -0.033816 -0.039434 0.361914 0.000137 0.109654 -0.018626 3 C -0.027676 -0.034061 0.005215 -0.051199 -0.014420 0.000286 4 H -0.012412 0.004405 -0.000156 -0.000666 0.000553 -0.000050 5 H 0.004405 -0.012446 -0.000112 -0.000656 0.000341 0.000003 6 C 0.352746 0.375819 -0.051199 0.005215 -0.004121 0.000461 7 H 0.605948 -0.042568 -0.000666 -0.000156 -0.010506 0.000522 8 H -0.042568 0.602092 -0.000656 -0.000112 0.002064 -0.000059 9 H -0.000666 -0.000656 0.613632 -0.000004 -0.008903 -0.000380 10 H -0.000156 -0.000112 -0.000004 0.613632 0.001100 -0.000034 11 C -0.010506 0.002064 -0.008903 0.001100 4.923710 0.381034 12 H 0.000522 -0.000059 -0.000380 -0.000034 0.381034 0.540691 13 C 0.000553 0.000341 0.001100 -0.008903 0.490227 -0.042177 14 H -0.000050 0.000003 -0.000034 -0.000380 -0.042177 -0.000192 15 C 0.003493 -0.005863 -0.042416 0.007379 -0.016894 -0.004215 16 H -0.000199 -0.000050 -0.007995 -0.000145 0.000631 0.000298 17 C 0.001074 0.001688 0.007379 -0.042416 -0.022836 0.002106 18 H 0.000017 -0.000001 -0.000145 -0.007995 -0.000074 0.000020 19 O 0.013076 0.000029 0.000524 -0.000011 0.230650 -0.036731 20 O 0.000124 -0.000028 -0.000011 0.000524 -0.039178 0.002500 21 C -0.000292 -0.000014 -0.000038 -0.000038 -0.058175 0.005649 22 H 0.000259 -0.000002 0.000000 0.000000 0.003983 0.000081 23 H -0.001804 0.000088 0.000009 0.000009 0.004888 -0.000394 13 14 15 16 17 18 1 C 0.109654 -0.018626 -0.043945 0.006077 0.553422 -0.052127 2 C -0.006325 0.001041 0.553423 -0.052127 -0.043945 0.006077 3 C -0.004121 0.000461 -0.031231 -0.000156 -0.023518 0.005698 4 H -0.010505 0.000522 0.001074 0.000017 0.003493 -0.000199 5 H 0.002064 -0.000059 0.001688 -0.000001 -0.005863 -0.000050 6 C -0.014420 0.000286 -0.023518 0.005698 -0.031231 -0.000156 7 H 0.000553 -0.000050 0.003493 -0.000199 0.001074 0.000017 8 H 0.000341 0.000003 -0.005863 -0.000050 0.001688 -0.000001 9 H 0.001100 -0.000034 -0.042416 -0.007995 0.007379 -0.000145 10 H -0.008903 -0.000380 0.007379 -0.000145 -0.042416 -0.007995 11 C 0.490227 -0.042177 -0.016894 0.000631 -0.022836 -0.000074 12 H -0.042177 -0.000192 -0.004215 0.000298 0.002106 0.000020 13 C 4.923712 0.381034 -0.022836 -0.000074 -0.016895 0.000631 14 H 0.381034 0.540691 0.002106 0.000020 -0.004215 0.000298 15 C -0.022836 0.002106 4.906235 0.367131 0.509923 -0.051751 16 H -0.000074 0.000020 0.367131 0.624219 -0.051751 -0.007408 17 C -0.016895 -0.004215 0.509923 -0.051751 4.906237 0.367131 18 H 0.000631 0.000298 -0.051751 -0.007408 0.367131 0.624219 19 O -0.039178 0.002500 0.000580 -0.000014 0.000474 0.000001 20 O 0.230650 -0.036731 0.000474 0.000001 0.000580 -0.000014 21 C -0.058175 0.005649 -0.000127 0.000000 -0.000127 0.000000 22 H 0.003983 0.000081 0.000006 0.000000 0.000006 0.000000 23 H 0.004888 -0.000394 -0.000062 0.000000 -0.000062 0.000000 19 20 21 22 23 1 C -0.000389 -0.010796 0.000260 -0.000074 0.000715 2 C -0.010796 -0.000389 0.000260 -0.000074 0.000715 3 C 0.000320 -0.004495 -0.000450 0.000066 0.000522 4 H 0.000124 0.013076 -0.000292 0.000259 -0.001804 5 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 6 C -0.004495 0.000320 -0.000450 0.000066 0.000522 7 H 0.013076 0.000124 -0.000292 0.000259 -0.001804 8 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 9 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 10 H -0.000011 0.000524 -0.000038 0.000000 0.000009 11 C 0.230650 -0.039178 -0.058175 0.003983 0.004888 12 H -0.036731 0.002500 0.005649 0.000081 -0.000394 13 C -0.039178 0.230650 -0.058175 0.003983 0.004888 14 H 0.002500 -0.036731 0.005649 0.000081 -0.000394 15 C 0.000580 0.000474 -0.000127 0.000006 -0.000062 16 H -0.000014 0.000001 0.000000 0.000000 0.000000 17 C 0.000474 0.000580 -0.000127 0.000006 -0.000062 18 H 0.000001 -0.000014 0.000000 0.000000 0.000000 19 O 8.190565 -0.042486 0.255654 -0.035465 -0.050954 20 O -0.042486 8.190567 0.255654 -0.035465 -0.050954 21 C 0.255654 0.255654 4.669077 0.366233 0.360615 22 H -0.035465 -0.035465 0.366233 0.618267 -0.072750 23 H -0.050954 -0.050954 0.360615 -0.072750 0.665569 Mulliken charges: 1 1 C -0.149473 2 C -0.149471 3 C -0.285526 4 H 0.146537 5 H 0.146381 6 C -0.285527 7 H 0.146538 8 H 0.146381 9 H 0.122806 10 H 0.122807 11 C 0.074775 12 H 0.168165 13 C 0.074773 14 H 0.168166 15 C -0.110655 16 H 0.115827 17 C -0.110655 18 H 0.115827 19 O -0.473951 20 O -0.473951 21 C 0.199137 22 H 0.150543 23 H 0.140547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026666 2 C -0.026665 3 C 0.007392 6 C 0.007392 11 C 0.242940 13 C 0.242938 15 C 0.005172 17 C 0.005172 19 O -0.473951 20 O -0.473951 21 C 0.490228 APT charges: 1 1 C 0.123516 2 C 0.123517 3 C 0.068946 4 H -0.021302 5 H -0.041897 6 C 0.068947 7 H -0.021302 8 H -0.041897 9 H -0.027089 10 H -0.027088 11 C 0.345733 12 H 0.008176 13 C 0.345730 14 H 0.008177 15 C -0.099191 16 H 0.001913 17 C -0.099193 18 H 0.001913 19 O -0.678502 20 O -0.678501 21 C 0.788393 22 H -0.078312 23 H -0.070688 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096428 2 C 0.096428 3 C 0.005748 6 C 0.005748 11 C 0.353909 13 C 0.353907 15 C -0.097278 17 C -0.097280 19 O -0.678502 20 O -0.678501 21 C 0.639393 Electronic spatial extent (au): = 1462.8629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2909 Y= 0.0000 Z= -0.2502 Tot= 0.3837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0629 YY= -66.2573 ZZ= -61.0977 XY= 0.0000 XZ= 2.5928 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5903 YY= -1.7846 ZZ= 3.3749 XY= 0.0000 XZ= 2.5928 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3311 YYY= 0.0000 ZZZ= -4.5907 XYY= -4.5855 XXY= -0.0001 XXZ= 2.3252 XZZ= 4.2920 YZZ= 0.0000 YYZ= -4.6299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3232 YYYY= -454.0201 ZZZZ= -400.8194 XXXY= -0.0001 XXXZ= 25.2474 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4226 ZZZY= 0.0001 XXYY= -270.3027 XXZZ= -230.4571 YYZZ= -137.0179 XXYZ= -0.0001 YYXZ= 2.4756 ZZXY= 0.0000 N-N= 6.505347246306D+02 E-N=-2.466037939304D+03 KE= 4.958567684273D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292294 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 15.885789 12 O -1.107169 2.296505 13 O -1.013194 2.785726 14 O -0.829086 1.400528 15 O -0.765908 1.721677 16 O -0.733697 1.473756 17 O -0.728679 1.513931 18 O -0.643758 1.895240 19 O -0.614529 1.756488 20 O -0.603991 1.457242 21 O -0.584677 1.408520 22 O -0.532375 1.336066 23 O -0.511543 1.178817 24 O -0.494178 0.996047 25 O -0.470197 1.352490 26 O -0.446710 1.573928 27 O -0.443555 1.143101 28 O -0.441039 1.573702 29 O -0.405580 1.357449 30 O -0.397905 1.212968 31 O -0.389636 1.719051 32 O -0.384148 1.292359 33 O -0.373293 1.575369 34 O -0.355257 2.366232 35 O -0.348823 1.413692 36 O -0.328581 1.797066 37 O -0.319427 1.470129 38 O -0.317081 1.391307 39 O -0.286260 1.368457 40 O -0.198007 1.279524 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010190 1.673709 44 V 0.083786 0.940095 45 V 0.112325 0.984520 46 V 0.119135 1.770320 47 V 0.122462 1.842701 48 V 0.123156 0.999952 49 V 0.135170 1.073449 50 V 0.144242 1.535466 51 V 0.145255 1.041195 52 V 0.163944 1.653373 53 V 0.171440 1.388370 54 V 0.177645 1.367843 55 V 0.192704 1.270997 56 V 0.197772 2.353472 57 V 0.203000 1.219637 58 V 0.228894 1.314201 59 V 0.236115 1.143583 60 V 0.242722 1.412729 61 V 0.249113 1.439829 62 V 0.304388 1.683485 63 V 0.313625 1.479583 64 V 0.326617 1.752383 65 V 0.370132 2.525571 66 V 0.432155 1.929561 67 V 0.473980 1.814296 68 V 0.477969 1.842647 69 V 0.491403 1.616052 70 V 0.508307 2.036386 71 V 0.523165 2.095526 72 V 0.546532 2.522511 73 V 0.547871 1.755727 74 V 0.548666 2.108089 75 V 0.568908 2.371595 76 V 0.579342 2.171913 77 V 0.607432 2.323801 78 V 0.613352 1.950972 79 V 0.618227 1.942476 80 V 0.636308 2.358937 81 V 0.663089 2.521664 82 V 0.678633 2.532031 83 V 0.712833 2.399492 84 V 0.722926 2.418510 85 V 0.740943 2.512576 86 V 0.751903 2.579566 87 V 0.775362 2.174751 88 V 0.795743 2.393656 89 V 0.798768 2.614808 90 V 0.810717 2.532911 91 V 0.828471 2.500807 92 V 0.842116 2.285880 93 V 0.854432 2.766058 94 V 0.864507 2.706393 95 V 0.880603 2.597026 96 V 0.884445 2.489244 97 V 0.885197 2.711088 98 V 0.887092 2.868272 99 V 0.898060 2.577234 100 V 0.913863 2.700560 101 V 0.937164 2.656090 102 V 0.940306 2.589422 103 V 0.951237 2.714880 104 V 1.007934 2.256276 105 V 1.014393 2.336519 106 V 1.022940 2.836183 107 V 1.027252 2.464713 108 V 1.092084 3.076154 109 V 1.099203 2.654273 110 V 1.114138 2.823578 111 V 1.149192 2.615981 112 V 1.151882 2.999829 113 V 1.189474 2.470872 114 V 1.204060 2.548201 115 V 1.251286 2.394803 116 V 1.264380 2.522640 117 V 1.367257 2.620159 118 V 1.370469 2.851698 119 V 1.398324 2.557523 120 V 1.427011 2.655071 121 V 1.432158 2.569738 122 V 1.438594 2.643915 123 V 1.475732 2.604525 124 V 1.492049 2.727365 125 V 1.526434 2.731816 126 V 1.585314 2.729127 127 V 1.639996 2.848133 128 V 1.661093 2.867851 129 V 1.720445 2.847176 130 V 1.723414 2.956620 131 V 1.758438 2.890018 132 V 1.770888 3.084057 133 V 1.794190 3.089670 134 V 1.859997 3.080320 135 V 1.877790 3.223032 136 V 1.885342 3.369086 137 V 1.908425 3.243998 138 V 1.935620 3.247705 139 V 1.958246 3.419387 140 V 1.976524 3.549638 141 V 1.978381 3.699347 142 V 1.981005 3.551722 143 V 2.000532 3.502341 144 V 2.019362 3.666579 145 V 2.041623 3.521252 146 V 2.088902 3.490903 147 V 2.120236 3.689774 148 V 2.140829 3.518012 149 V 2.160167 3.640447 150 V 2.230142 3.506034 151 V 2.254874 3.549667 152 V 2.262019 3.557628 153 V 2.279930 3.600197 154 V 2.291930 3.680443 155 V 2.309614 3.817266 156 V 2.318557 3.601938 157 V 2.371156 3.779134 158 V 2.401506 3.844959 159 V 2.434351 3.875045 160 V 2.448083 3.771381 161 V 2.451446 3.854216 162 V 2.484074 3.927498 163 V 2.522232 3.909182 164 V 2.545378 4.007400 165 V 2.598899 4.362537 166 V 2.627410 4.427879 167 V 2.645177 4.262197 168 V 2.675684 4.223230 169 V 2.692957 4.304445 170 V 2.694420 4.369063 171 V 2.736159 4.291617 172 V 2.765899 4.302998 173 V 2.803903 4.577704 174 V 2.866866 4.485892 175 V 2.879961 4.651928 176 V 2.944564 4.768124 177 V 3.105759 4.916554 178 V 3.131186 4.838700 179 V 4.006209 10.862414 180 V 4.105772 10.794555 181 V 4.127668 10.147722 182 V 4.252026 10.394557 183 V 4.268091 10.250320 184 V 4.362068 10.479341 185 V 4.370183 10.258843 186 V 4.448589 10.340632 187 V 4.489348 10.367751 188 V 4.649648 10.705344 189 V 4.874511 11.552587 Total kinetic energy from orbitals= 4.958567684273D+02 Exact polarizability: 121.184 0.000 96.577 6.402 0.000 86.090 Approx polarizability: 204.008 0.000 180.117 8.212 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 --- -528.8088 -6.6444 -0.0008 0.0005 0.0012 0.8770 Low frequencies --- 12.4648 98.5374 123.4065 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5916903 5.1133056 8.9997662 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 -- -528.8088 98.5326 123.4031 Red. masses -- 6.9481 4.2688 2.4730 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4121 0.0098 10.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 4 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 5 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 6 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 7 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 8 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 9 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 10 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 11 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 12 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 13 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 14 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 15 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 16 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 17 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 18 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 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 -- 135.1542 173.0582 200.0881 Red. masses -- 4.5158 4.0346 1.8496 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4404 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 2 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 4 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 5 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 6 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 7 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 8 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 9 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 10 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 11 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 12 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 13 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 14 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 15 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 16 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 17 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 18 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 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 -- 244.2588 278.3726 369.6619 Red. masses -- 6.9573 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3911 0.2548 0.6316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 3 6 -0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 4 1 -0.05 0.10 0.06 -0.01 0.00 0.14 0.19 0.01 -0.28 5 1 -0.05 0.00 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 6 6 0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 7 1 0.05 0.10 -0.06 -0.01 0.00 0.14 0.19 -0.01 -0.28 8 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 9 1 0.00 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 10 1 0.00 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 11 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 12 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 13 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.12 0.00 0.16 14 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 15 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 16 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 17 6 -0.02 0.12 0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 18 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 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 -- 507.8187 539.4729 592.9116 Red. masses -- 4.7174 4.0283 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8380 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.03 0.01 2 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.03 -0.01 3 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 4 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 5 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 6 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 7 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 8 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 9 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 10 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 11 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 12 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 13 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 14 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 15 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 16 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 17 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 18 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 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 707.3926 745.7489 Red. masses -- 5.4318 1.2350 5.6441 Frc consts -- 1.1354 0.3641 1.8494 IR Inten -- 0.8945 31.5967 1.8723 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 2 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 3 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 4 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 5 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 6 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 7 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 8 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 9 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 10 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 11 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 12 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 13 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 14 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 15 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 16 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 17 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 18 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 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 -- 782.8950 811.9881 834.9231 Red. masses -- 1.2027 1.8121 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7283 0.0034 19.2685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 4 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 5 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 6 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 7 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 8 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 9 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 10 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 11 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 12 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 13 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 14 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 15 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 16 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 17 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 18 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 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 -- 840.1703 855.6446 875.8227 Red. masses -- 2.2464 1.4310 3.2615 Frc consts -- 0.9343 0.6173 1.4740 IR Inten -- 0.0201 0.2012 20.3567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 4 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 5 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 6 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 7 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 8 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 9 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 10 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 11 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 12 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 13 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 14 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 15 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 16 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 17 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 18 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 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 -- 924.8001 948.6675 961.8684 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6130 48.4313 1.5845 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 2 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 4 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 5 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 6 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 7 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 8 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 9 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 10 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 11 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 12 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 13 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 14 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 15 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 16 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 17 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 18 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 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 -- 962.4939 1007.0776 1012.0894 Red. masses -- 1.7862 5.4125 1.7600 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9656 19.6866 7.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 3 6 -0.02 0.04 0.06 -0.01 0.02 0.01 -0.02 -0.03 -0.08 4 1 0.02 0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 5 1 0.06 0.08 0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 6 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 7 1 -0.02 0.06 0.09 0.02 0.04 0.00 0.04 -0.01 0.05 8 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 9 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 10 1 0.13 -0.11 0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 11 6 -0.01 0.01 0.01 0.21 0.06 0.18 0.02 0.02 -0.01 12 1 -0.07 0.04 0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 13 6 0.01 0.01 -0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 14 1 0.07 0.04 -0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 15 6 -0.03 0.04 0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 16 1 0.51 0.13 -0.33 0.09 0.01 -0.04 0.15 0.02 -0.27 17 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 18 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 -0.15 0.02 0.27 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 -- 1022.2326 1053.6292 1071.1414 Red. masses -- 2.7684 1.9942 2.0400 Frc consts -- 1.7044 1.3044 1.3791 IR Inten -- 5.1927 5.9458 96.9398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 4 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 5 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 6 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 7 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 8 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 9 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 10 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 11 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 12 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 13 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 14 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 15 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 16 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 17 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 18 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 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 -- 1095.2988 1111.4497 1158.1928 Red. masses -- 3.1549 1.7231 1.4831 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6390 0.6254 6.9872 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 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 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 4 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 5 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 6 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 7 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 8 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 9 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 10 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 11 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 12 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 13 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 14 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 15 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 16 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 17 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 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 -- 1184.5391 1184.7860 1206.1887 Red. masses -- 1.1409 1.1724 1.8401 Frc consts -- 0.9432 0.9696 1.5773 IR Inten -- 47.0355 0.0019 208.1760 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.04 0.04 0.05 -0.01 -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 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 4 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 0.02 -0.01 0.02 5 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 6 6 -0.01 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 7 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 0.02 0.01 0.02 8 1 0.02 0.03 0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 9 1 0.18 -0.02 0.37 -0.30 0.05 -0.46 0.10 0.00 0.18 10 1 0.18 0.02 0.37 0.29 0.05 0.46 0.10 0.00 0.18 11 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 12 1 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 -0.18 13 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 14 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 15 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 16 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 -0.10 0.23 -0.09 17 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 18 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 -0.10 -0.23 -0.09 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 -- 1208.1406 1236.3002 1298.8904 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0167 22.2971 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 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 0.00 0.00 -0.05 -0.01 0.02 4 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 5 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 6 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 7 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 8 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 9 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 10 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 11 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 12 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 13 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 14 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 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 -- 1307.2823 1318.7077 1371.3499 Red. masses -- 1.2656 1.9468 1.3133 Frc consts -- 1.2743 1.9946 1.4551 IR Inten -- 0.0002 6.0246 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 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 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 4 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 5 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 6 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 7 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 8 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 9 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 10 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 11 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 12 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 13 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 14 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 16 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 17 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 18 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 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 -- 1403.4357 1453.8235 1464.5456 Red. masses -- 1.5891 2.5663 1.3329 Frc consts -- 1.8441 3.1959 1.6844 IR Inten -- 2.7741 81.0483 4.2215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 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 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 4 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 5 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 6 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 7 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 8 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 9 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 10 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 12 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 13 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 14 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 15 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 16 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 17 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 18 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -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 -- 1482.8106 1521.1451 1540.2805 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8108 IR Inten -- 17.0252 1.3331 6.2096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 2 6 -0.09 0.00 -0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 3 6 0.01 0.03 0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 4 1 0.01 -0.09 0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 5 1 0.06 -0.05 0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 6 6 0.01 -0.03 0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 7 1 0.01 0.09 0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 8 1 0.06 0.05 0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 9 1 0.30 0.00 0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 10 1 0.30 0.00 0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 11 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 12 1 -0.11 0.04 -0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 13 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 14 1 -0.11 -0.04 -0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 15 6 0.02 0.11 0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 16 1 0.20 -0.23 0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 17 6 0.02 -0.11 0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 18 1 0.20 0.23 0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 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 -- 1559.5886 1583.0387 1601.7209 Red. masses -- 2.9917 1.0960 3.6477 Frc consts -- 4.2874 1.6183 5.5136 IR Inten -- 8.0782 7.1201 1.9656 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 4 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 5 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 6 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 7 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 8 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 9 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 10 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 11 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 13 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 15 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 16 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 17 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 18 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 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 -- 3017.4345 3020.9245 3036.3568 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7596 5.6745 5.8096 IR Inten -- 20.5768 106.5743 72.4716 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 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 4 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 5 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 6 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 7 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 8 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3061.2583 3069.1229 3087.3896 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0495 6.1418 IR Inten -- 86.5584 7.6585 35.9138 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 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 4 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 5 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 6 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 7 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 8 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -- 3153.5030 3159.2645 3171.8977 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9184 5.7977 49.5586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 2 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 9 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 10 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 16 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 17 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 18 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 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 -- 3185.8215 3290.9284 3307.6667 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5612 6.9545 7.0987 IR Inten -- 30.7679 0.0857 1.5874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 12 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 13 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 14 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 -0.32 0.45 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 944.871641782.014741902.33354 X 0.99987 0.00000 0.01600 Y 0.00000 1.00000 0.00000 Z -0.01600 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 1.01275 0.94870 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.7 (Joules/Mol) 121.69950 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.77 177.55 194.46 248.99 287.88 (Kelvin) 351.43 400.52 531.86 730.64 776.18 853.07 856.99 1017.78 1072.96 1126.41 1168.27 1201.27 1208.82 1231.08 1260.11 1330.58 1364.92 1383.91 1384.81 1448.96 1456.17 1470.76 1515.94 1541.13 1575.89 1599.13 1666.38 1704.29 1704.64 1735.43 1738.24 1778.76 1868.81 1880.89 1897.32 1973.06 2019.23 2091.73 2107.15 2133.43 2188.59 2216.12 2243.90 2277.64 2304.52 4341.41 4346.43 4368.63 4404.46 4415.78 4442.06 4537.18 4545.47 4563.65 4583.68 4734.91 4758.99 Zero-point correction= 0.193941 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204205 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294728 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284464 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.075 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 23.557 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.046 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 0.428849D-73 -73.367695 -168.935362 Total V=0 0.689532D+16 15.838555 36.469620 Vib (Bot) 0.908016D-87 -87.041907 -200.421397 Vib (Bot) 1 0.208343D+01 0.318778 0.734015 Vib (Bot) 2 0.165469D+01 0.218717 0.503616 Vib (Bot) 3 0.150641D+01 0.177942 0.409727 Vib (Bot) 4 0.116333D+01 0.065702 0.151284 Vib (Bot) 5 0.996504D+00 -0.001521 -0.003502 Vib (Bot) 6 0.801189D+00 -0.096265 -0.221658 Vib (Bot) 7 0.691255D+00 -0.160362 -0.369246 Vib (Bot) 8 0.492615D+00 -0.307492 -0.708027 Vib (Bot) 9 0.321393D+00 -0.492964 -1.135092 Vib (Bot) 10 0.293831D+00 -0.531902 -1.224750 Vib (Bot) 11 0.253676D+00 -0.595721 -1.371698 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.145997D+03 2.164343 4.983585 Vib (V=0) 1 0.264259D+01 0.422029 0.971758 Vib (V=0) 2 0.222859D+01 0.348029 0.801367 Vib (V=0) 3 0.208722D+01 0.319568 0.735832 Vib (V=0) 4 0.176623D+01 0.247046 0.568845 Vib (V=0) 5 0.161491D+01 0.208148 0.479278 Vib (V=0) 6 0.144441D+01 0.159689 0.367699 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079870 0.183907 Vib (V=0) 9 0.109438D+01 0.039170 0.090192 Vib (V=0) 10 0.107995D+01 0.033402 0.076911 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 0.640666D+06 5.806632 13.370264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000880 -0.000000919 0.000001029 2 6 0.000000837 0.000001043 0.000001004 3 6 -0.000000820 -0.000000163 -0.000000857 4 1 0.000000571 0.000000174 0.000000012 5 1 -0.000000593 0.000000614 0.000001413 6 6 -0.000000838 -0.000000046 -0.000001038 7 1 0.000000521 -0.000000107 0.000000008 8 1 -0.000000594 -0.000000559 0.000001404 9 1 0.000000088 -0.000000861 0.000000148 10 1 0.000000086 0.000001014 0.000000129 11 6 -0.000002120 -0.000001416 0.000000370 12 1 0.000000083 -0.000000553 -0.000000753 13 6 -0.000002344 0.000001179 0.000000414 14 1 0.000000096 0.000000664 -0.000000883 15 6 0.000000350 0.000000053 0.000000396 16 1 -0.000001055 -0.000000593 -0.000000320 17 6 0.000000071 -0.000000247 0.000000234 18 1 -0.000001074 0.000000657 -0.000000344 19 8 0.000000849 -0.000000483 -0.000000927 20 8 0.000001122 0.000000595 -0.000000796 21 6 0.000002752 -0.000000104 -0.000000508 22 1 0.000000127 0.000000025 -0.000000506 23 1 0.000001006 0.000000032 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002752 RMS 0.000000845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001770 RMS 0.000000443 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 --- 0.18368 0.18745 0.23371 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32889 0.34623 0.35304 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41333 0.41742 0.43947 Eigenvectors required to have negative eigenvalues: R3 R7 D73 D75 D78 1 0.56538 0.56538 -0.16959 0.16959 0.14495 D82 D71 D69 R17 D44 1 -0.14495 -0.11839 0.11839 -0.11436 -0.11054 Angle between quadratic step and forces= 77.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004275 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 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 4.37588 0.00000 0.00000 0.00002 0.00002 4.37590 R4 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R5 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37589 0.00000 0.00000 0.00001 0.00001 4.37590 R8 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R9 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R12 4.44078 0.00000 0.00000 0.00038 0.00038 4.44116 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R15 4.44078 0.00000 0.00000 0.00038 0.00038 4.44116 R16 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R17 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R18 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R19 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R21 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 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 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A2 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A3 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A4 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A7 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A8 1.63578 0.00000 0.00000 0.00001 0.00001 1.63578 A9 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A10 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72734 A13 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A14 1.87946 0.00000 0.00000 0.00000 0.00000 1.87947 A15 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A16 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A17 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94893 A18 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A19 2.15563 0.00000 0.00000 0.00004 0.00004 2.15568 A20 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A21 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A22 1.87946 0.00000 0.00000 0.00000 0.00000 1.87947 A23 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94893 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A26 2.15563 0.00000 0.00000 0.00005 0.00005 2.15568 A27 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A28 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A29 1.86556 0.00000 0.00000 0.00002 0.00002 1.86557 A30 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A31 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A32 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A33 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A34 1.54414 0.00000 0.00000 -0.00001 -0.00001 1.54413 A35 1.86556 0.00000 0.00000 0.00002 0.00002 1.86557 A36 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A37 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A38 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A39 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A41 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A42 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A43 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A44 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A45 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A46 1.86543 0.00000 0.00000 0.00001 0.00001 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 1.05564 0.00000 0.00000 -0.00011 -0.00011 1.05553 A54 1.82406 0.00000 0.00000 -0.00008 -0.00008 1.82398 A55 1.82406 0.00000 0.00000 -0.00007 -0.00007 1.82398 D1 -0.83116 0.00000 0.00000 -0.00001 -0.00001 -0.83118 D2 1.16601 0.00000 0.00000 -0.00001 -0.00001 1.16600 D3 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D4 0.95865 0.00000 0.00000 -0.00001 -0.00001 0.95864 D5 2.95582 0.00000 0.00000 -0.00001 -0.00001 2.95582 D6 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D7 2.75005 0.00000 0.00000 -0.00002 -0.00002 2.75003 D8 -1.53596 0.00000 0.00000 -0.00002 -0.00002 -1.53597 D9 0.56922 0.00000 0.00000 -0.00001 -0.00001 0.56921 D10 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D11 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D12 -0.90153 0.00000 0.00000 -0.00001 -0.00001 -0.90154 D13 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D14 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D15 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D16 -0.98651 0.00000 0.00000 0.00000 0.00000 -0.98652 D17 1.25622 0.00000 0.00000 -0.00001 -0.00001 1.25622 D18 -3.02079 0.00000 0.00000 -0.00001 -0.00001 -3.02080 D19 -0.60093 0.00000 0.00000 0.00001 0.00001 -0.60093 D20 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D21 2.99629 0.00000 0.00000 0.00000 0.00000 2.99630 D22 0.09754 0.00000 0.00000 -0.00001 -0.00001 0.09754 D23 1.13883 0.00000 0.00000 0.00001 0.00001 1.13883 D24 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D25 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D26 0.83117 0.00000 0.00000 0.00001 0.00001 0.83118 D27 -1.16601 0.00000 0.00000 0.00001 0.00001 -1.16600 D28 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D29 -0.95865 0.00000 0.00000 0.00001 0.00001 -0.95864 D30 -2.95582 0.00000 0.00000 0.00000 0.00000 -2.95582 D31 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D32 -2.75005 0.00000 0.00000 0.00001 0.00001 -2.75003 D33 1.53596 0.00000 0.00000 0.00001 0.00001 1.53597 D34 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D35 -1.13275 0.00000 0.00000 0.00000 0.00000 -1.13274 D36 0.90153 0.00000 0.00000 0.00001 0.00001 0.90154 D37 0.87102 0.00000 0.00000 0.00001 0.00001 0.87103 D38 3.11375 0.00000 0.00000 0.00000 0.00000 3.11376 D39 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D40 -1.25622 0.00000 0.00000 0.00001 0.00001 -1.25621 D41 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D42 3.02079 0.00000 0.00000 0.00001 0.00001 3.02080 D43 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D44 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D45 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D46 -2.99629 0.00000 0.00000 0.00000 0.00000 -2.99630 D47 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D48 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D49 -1.77129 0.00000 0.00000 0.00005 0.00005 -1.77124 D50 2.49218 0.00000 0.00000 0.00005 0.00005 2.49223 D51 0.42027 0.00000 0.00000 0.00005 0.00005 0.42032 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 D54 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D55 -2.16000 0.00000 0.00000 0.00001 0.00001 -2.15999 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D58 2.08917 0.00000 0.00000 0.00001 0.00001 2.08918 D59 -2.03402 0.00000 0.00000 0.00000 0.00000 -2.03401 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -0.45439 0.00000 0.00000 -0.00004 -0.00004 -0.45443 D62 1.26787 0.00000 0.00000 -0.00010 -0.00010 1.26777 D63 1.77130 0.00000 0.00000 -0.00006 -0.00006 1.77124 D64 -0.42026 0.00000 0.00000 -0.00005 -0.00005 -0.42032 D65 -2.49218 0.00000 0.00000 -0.00006 -0.00006 -2.49223 D66 0.45439 0.00000 0.00000 0.00004 0.00004 0.45443 D67 -1.26788 0.00000 0.00000 0.00011 0.00011 -1.26777 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -1.76579 0.00000 0.00000 0.00001 0.00001 -1.76578 D70 2.00974 0.00000 0.00000 0.00002 0.00002 2.00976 D71 1.76579 0.00000 0.00000 -0.00001 -0.00001 1.76578 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.50766 0.00000 0.00000 0.00001 0.00001 -2.50764 D74 -2.00974 0.00000 0.00000 -0.00002 -0.00002 -2.00976 D75 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50765 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.90994 0.00000 0.00000 -0.00007 -0.00007 -1.91001 D78 2.69586 0.00000 0.00000 -0.00007 -0.00007 2.69580 D79 0.09898 0.00000 0.00000 -0.00006 -0.00006 0.09892 D80 1.90994 0.00000 0.00000 0.00007 0.00007 1.91001 D81 -0.09899 0.00000 0.00000 0.00006 0.00006 -0.09893 D82 -2.69586 0.00000 0.00000 0.00007 0.00007 -2.69580 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.90002 0.00000 0.00000 0.00001 0.00001 2.90002 D85 -2.90002 0.00000 0.00000 -0.00001 -0.00001 -2.90002 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 -0.15848 0.00000 0.00000 0.00010 0.00010 -0.15839 D88 -2.24101 0.00000 0.00000 0.00009 0.00009 -2.24092 D89 1.92710 0.00000 0.00000 0.00010 0.00010 1.92720 D90 0.15849 0.00000 0.00000 -0.00010 -0.00010 0.15839 D91 2.24101 0.00000 0.00000 -0.00009 -0.00009 2.24092 D92 -1.92710 0.00000 0.00000 -0.00010 -0.00010 -1.92720 D93 -1.57652 0.00000 0.00000 0.00007 0.00007 -1.57646 D94 -0.48225 0.00000 0.00000 -0.00007 -0.00007 -0.48232 D95 0.48225 0.00000 0.00000 0.00007 0.00007 0.48232 D96 1.57653 0.00000 0.00000 -0.00007 -0.00007 1.57646 D97 2.59446 0.00000 0.00000 0.00007 0.00007 2.59452 D98 -2.59445 0.00000 0.00000 -0.00007 -0.00007 -2.59452 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-4.486334D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,13) 2.3156 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3156 -DE/DX = 0.0 ! ! R8 R(2,15) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0955 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5582 -DE/DX = 0.0 ! ! R12 R(4,23) 2.35 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0989 -DE/DX = 0.0 ! ! R15 R(7,23) 2.35 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3892 -DE/DX = 0.0 ! ! R18 R(11,19) 1.3929 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0773 -DE/DX = 0.0 ! ! R20 R(13,20) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -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(3,1,10) 115.5335 -DE/DX = 0.0 ! ! A2 A(3,1,13) 93.7233 -DE/DX = 0.0 ! ! A3 A(3,1,17) 120.2509 -DE/DX = 0.0 ! ! A4 A(10,1,13) 99.6509 -DE/DX = 0.0 ! ! A5 A(10,1,17) 119.2219 -DE/DX = 0.0 ! ! A6 A(13,1,17) 98.9696 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.5335 -DE/DX = 0.0 ! ! A8 A(6,2,11) 93.7231 -DE/DX = 0.0 ! ! A9 A(6,2,15) 120.2509 -DE/DX = 0.0 ! ! A10 A(9,2,11) 99.651 -DE/DX = 0.0 ! ! A11 A(9,2,15) 119.2219 -DE/DX = 0.0 ! ! A12 A(11,2,15) 98.9696 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.4921 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.6854 -DE/DX = 0.0 ! ! A15 A(1,3,6) 112.7303 -DE/DX = 0.0 ! ! A16 A(4,3,5) 105.669 -DE/DX = 0.0 ! ! A17 A(4,3,6) 111.6657 -DE/DX = 0.0 ! ! A18 A(5,3,6) 109.2789 -DE/DX = 0.0 ! ! A19 A(3,4,23) 123.5088 -DE/DX = 0.0 ! ! A20 A(2,6,3) 112.7303 -DE/DX = 0.0 ! ! A21 A(2,6,7) 109.4921 -DE/DX = 0.0 ! ! A22 A(2,6,8) 107.6854 -DE/DX = 0.0 ! ! A23 A(3,6,7) 111.6657 -DE/DX = 0.0 ! ! A24 A(3,6,8) 109.2789 -DE/DX = 0.0 ! ! A25 A(7,6,8) 105.669 -DE/DX = 0.0 ! ! A26 A(6,7,23) 123.5087 -DE/DX = 0.0 ! ! A27 A(2,11,12) 88.4727 -DE/DX = 0.0 ! ! A28 A(2,11,13) 106.8162 -DE/DX = 0.0 ! ! A29 A(2,11,19) 106.8885 -DE/DX = 0.0 ! ! A30 A(12,11,13) 127.1126 -DE/DX = 0.0 ! ! A31 A(12,11,19) 114.2779 -DE/DX = 0.0 ! ! A32 A(13,11,19) 108.9925 -DE/DX = 0.0 ! ! A33 A(1,13,11) 106.8163 -DE/DX = 0.0 ! ! A34 A(1,13,14) 88.4728 -DE/DX = 0.0 ! ! A35 A(1,13,20) 106.8884 -DE/DX = 0.0 ! ! A36 A(11,13,14) 127.1126 -DE/DX = 0.0 ! ! A37 A(11,13,20) 108.9925 -DE/DX = 0.0 ! ! A38 A(14,13,20) 114.2779 -DE/DX = 0.0 ! ! A39 A(2,15,16) 120.2857 -DE/DX = 0.0 ! ! A40 A(2,15,17) 118.4539 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7788 -DE/DX = 0.0 ! ! A42 A(1,17,15) 118.4539 -DE/DX = 0.0 ! ! A43 A(1,17,18) 120.2857 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7788 -DE/DX = 0.0 ! ! A45 A(11,19,21) 106.8814 -DE/DX = 0.0 ! ! A46 A(13,20,21) 106.8814 -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) 109.8867 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7873 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8867 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0608 -DE/DX = 0.0 ! ! A53 A(4,23,7) 60.4835 -DE/DX = 0.0 ! ! A54 A(4,23,21) 104.5109 -DE/DX = 0.0 ! ! A55 A(7,23,21) 104.5107 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -47.6222 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 66.8075 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) -172.5749 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 54.9265 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 169.3561 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -70.0262 -DE/DX = 0.0 ! ! D7 D(17,1,3,4) 157.5663 -DE/DX = 0.0 ! ! D8 D(17,1,3,5) -88.004 -DE/DX = 0.0 ! ! D9 D(17,1,3,6) 32.6136 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 64.9014 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -166.5994 -DE/DX = 0.0 ! ! D12 D(3,1,13,20) -51.6541 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -178.4052 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) -49.9059 -DE/DX = 0.0 ! ! D15 D(10,1,13,20) 65.0393 -DE/DX = 0.0 ! ! D16 D(17,1,13,11) -56.5231 -DE/DX = 0.0 ! ! D17 D(17,1,13,14) 71.9762 -DE/DX = 0.0 ! ! D18 D(17,1,13,20) -173.0786 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -34.4309 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 159.4828 -DE/DX = 0.0 ! ! D21 D(10,1,17,15) 171.675 -DE/DX = 0.0 ! ! D22 D(10,1,17,18) 5.5887 -DE/DX = 0.0 ! ! D23 D(13,1,17,15) 65.2499 -DE/DX = 0.0 ! ! D24 D(13,1,17,18) -100.8364 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) 172.575 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 47.6223 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -66.8073 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 70.0263 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -54.9263 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -169.356 -DE/DX = 0.0 ! ! D31 D(15,2,6,3) -32.6133 -DE/DX = 0.0 ! ! D32 D(15,2,6,7) -157.566 -DE/DX = 0.0 ! ! D33 D(15,2,6,8) 88.0043 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 166.5992 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -64.9016 -DE/DX = 0.0 ! ! D36 D(6,2,11,19) 51.6539 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) 49.9057 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 178.405 -DE/DX = 0.0 ! ! D39 D(9,2,11,19) -65.0395 -DE/DX = 0.0 ! ! D40 D(15,2,11,12) -71.9763 -DE/DX = 0.0 ! ! D41 D(15,2,11,13) 56.5229 -DE/DX = 0.0 ! ! D42 D(15,2,11,19) 173.0784 -DE/DX = 0.0 ! ! D43 D(6,2,15,16) -159.4829 -DE/DX = 0.0 ! ! D44 D(6,2,15,17) 34.4308 -DE/DX = 0.0 ! ! D45 D(9,2,15,16) -5.5886 -DE/DX = 0.0 ! ! D46 D(9,2,15,17) -171.675 -DE/DX = 0.0 ! ! D47 D(11,2,15,16) 100.8366 -DE/DX = 0.0 ! ! D48 D(11,2,15,17) -65.2497 -DE/DX = 0.0 ! ! D49 D(1,3,4,23) -101.4876 -DE/DX = 0.0 ! ! D50 D(5,3,4,23) 142.7917 -DE/DX = 0.0 ! ! D51 D(6,3,4,23) 24.0796 -DE/DX = 0.0 ! ! D52 D(1,3,6,2) -0.0002 -DE/DX = 0.0 ! ! D53 D(1,3,6,7) 123.7586 -DE/DX = 0.0 ! ! D54 D(1,3,6,8) -119.7011 -DE/DX = 0.0 ! ! D55 D(4,3,6,2) -123.7589 -DE/DX = 0.0 ! ! D56 D(4,3,6,7) -0.0002 -DE/DX = 0.0 ! ! D57 D(4,3,6,8) 116.5401 -DE/DX = 0.0 ! ! D58 D(5,3,6,2) 119.7008 -DE/DX = 0.0 ! ! D59 D(5,3,6,7) -116.5405 -DE/DX = 0.0 ! ! D60 D(5,3,6,8) -0.0002 -DE/DX = 0.0 ! ! D61 D(3,4,23,7) -26.0345 -DE/DX = 0.0 ! ! D62 D(3,4,23,21) 72.6438 -DE/DX = 0.0 ! ! D63 D(2,6,7,23) 101.4879 -DE/DX = 0.0 ! ! D64 D(3,6,7,23) -24.0793 -DE/DX = 0.0 ! ! D65 D(8,6,7,23) -142.7913 -DE/DX = 0.0 ! ! D66 D(6,7,23,4) 26.0344 -DE/DX = 0.0 ! ! D67 D(6,7,23,21) -72.6442 -DE/DX = 0.0 ! ! D68 D(2,11,13,1) 0.0001 -DE/DX = 0.0 ! ! D69 D(2,11,13,14) -101.1724 -DE/DX = 0.0 ! ! D70 D(2,11,13,20) 115.1495 -DE/DX = 0.0 ! ! D71 D(12,11,13,1) 101.1724 -DE/DX = 0.0 ! ! D72 D(12,11,13,14) -0.0001 -DE/DX = 0.0 ! ! D73 D(12,11,13,20) -143.6781 -DE/DX = 0.0 ! ! D74 D(19,11,13,1) -115.1494 -DE/DX = 0.0 ! ! D75 D(19,11,13,14) 143.6781 -DE/DX = 0.0 ! ! D76 D(19,11,13,20) 0.0 -DE/DX = 0.0 ! ! D77 D(2,11,19,21) -109.4314 -DE/DX = 0.0 ! ! D78 D(12,11,19,21) 154.4616 -DE/DX = 0.0 ! ! D79 D(13,11,19,21) 5.6714 -DE/DX = 0.0 ! ! D80 D(1,13,20,21) 109.4314 -DE/DX = 0.0 ! ! D81 D(11,13,20,21) -5.6714 -DE/DX = 0.0 ! ! D82 D(14,13,20,21) -154.4616 -DE/DX = 0.0 ! ! D83 D(2,15,17,1) 0.0 -DE/DX = 0.0 ! ! D84 D(2,15,17,18) 166.1588 -DE/DX = 0.0 ! ! D85 D(16,15,17,1) -166.1588 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D87 D(11,19,21,20) -9.0805 -DE/DX = 0.0 ! ! D88 D(11,19,21,22) -128.4004 -DE/DX = 0.0 ! ! D89 D(11,19,21,23) 110.4149 -DE/DX = 0.0 ! ! D90 D(13,20,21,19) 9.0805 -DE/DX = 0.0 ! ! D91 D(13,20,21,22) 128.4004 -DE/DX = 0.0 ! ! D92 D(13,20,21,23) -110.4149 -DE/DX = 0.0 ! ! D93 D(19,21,23,4) -90.3282 -DE/DX = 0.0 ! ! D94 D(19,21,23,7) -27.6309 -DE/DX = 0.0 ! ! D95 D(20,21,23,4) 27.6309 -DE/DX = 0.0 ! ! D96 D(20,21,23,7) 90.3283 -DE/DX = 0.0 ! ! D97 D(22,21,23,4) 148.6514 -DE/DX = 0.0 ! ! D98 D(22,21,23,7) -148.6513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C9H12O2|SJH115|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.1938016129,1.3645342778,0.08 01494911|C,-1.193842719,-1.3645170005,0.0799772198|C,-0.7898708606,0.7 79009133,1.4179079207|H,0.1840177572,1.1834416446,1.7148879208|H,-1.50 3840321,1.1417865618,2.1703628611|C,-0.7898919985,-0.7791729944,1.4178 089539|H,0.183986588,-1.1836698994,1.7147343527|H,-1.5038686548,-1.142 0267672,2.1702202859|H,-1.0886013622,-2.4446781636,-0.0108349338|H,-1. 08852849,2.4447038564,-0.0105252989|C,0.7569523554,-0.6945604956,-0.97 24710882|H,0.5032621174,-1.3445117638,-1.7932705799|C,0.7569700842,0.6 946592919,-0.972383469|H,0.5032971906,1.3447200191,-1.7931016308|C,-2. 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EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 9 minutes 59.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:01:17 2018.