Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19092. 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 08-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 2\exo\B3-TS-BERNY-3-popgfullprint.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 -1.19405 -1.36453 0.07823 C -2.10965 -0.70388 -0.72668 C -2.10964 0.70388 -0.72668 C -1.19405 1.36453 0.07824 H -1.08867 -2.4447 -0.01231 H -2.64932 -1.24439 -1.50192 H -2.64931 1.2444 -1.50192 H -1.08866 2.4447 -0.0123 C -0.79233 -0.77909 1.41669 H 0.18107 -1.18354 1.71526 H -1.50755 -1.14191 2.16794 C -0.79232 0.77909 1.4167 H 0.18108 1.18353 1.71525 H -1.50752 1.14191 2.16796 C 2.40417 0. 0.41861 C 0.75851 0.69461 -0.97097 C 0.75851 -0.69461 -0.97098 H 2.20016 0. 1.49817 H 0.50623 1.34462 -1.79216 H 0.50624 -1.3446 -1.79218 H 3.48755 0. 0.24007 O 1.81586 -1.14793 -0.18568 O 1.81586 1.14792 -0.18569 Add virtual bond connecting atoms C16 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.38D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.44D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.3505 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.3504 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.2223 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.2506 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.9705 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 115.5325 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 99.6531 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 93.7218 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.454 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.2859 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.7792 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.454 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.7792 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.2859 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 119.2219 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.251 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 98.9703 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.5328 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.6528 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 93.7216 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.4922 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 107.6852 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.7308 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6694 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6646 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2792 calculate D2E/DX2 analytically ! ! A25 A(9,10,18) 123.5167 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.7304 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 109.4921 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 107.6858 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6647 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.2794 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6689 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 123.5175 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.887 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8872 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7874 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7871 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.391 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 106.8165 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.4738 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 106.8868 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1122 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9927 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2781 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 106.8162 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 88.4747 calculate D2E/DX2 analytically ! ! A47 A(1,17,22) 106.8863 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.112 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9928 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2782 calculate D2E/DX2 analytically ! ! A51 A(10,18,13) 60.4686 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 104.4928 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 104.4928 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8831 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8832 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -171.6774 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -5.5879 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 34.4306 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -159.4799 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -65.2489 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) 100.8406 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -157.5651 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 88.0048 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -32.6134 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 47.6251 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -66.805 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 172.5768 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -54.9252 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -169.3552 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 70.0266 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 56.5225 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -71.9768 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 173.0771 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 178.4059 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) 49.9066 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) -65.0394 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -64.9016 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 166.5991 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 51.6531 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0005 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 166.1616 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) -166.1624 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 171.6772 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -34.4298 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 65.2494 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 5.5876 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) 159.4805 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) -100.8402 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) 32.6126 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 157.5641 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -88.0061 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) -172.5769 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -47.6254 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 66.8045 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) -70.0271 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) 54.9244 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) 169.3543 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -56.5226 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 71.9767 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) -173.0776 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.4055 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -49.9062 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 65.0395 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) 64.9019 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) -166.5989 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) -51.6532 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,18) 101.4849 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,18) -142.7943 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,18) -24.0822 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 0.0004 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -123.7577 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 119.7023 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) 123.7589 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0008 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.5392 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) -119.7008 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.5411 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0012 calculate D2E/DX2 analytically ! ! D65 D(9,10,18,13) 26.0353 calculate D2E/DX2 analytically ! ! D66 D(9,10,18,15) -72.6292 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,18) -101.4852 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,18) 24.0814 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,18) 142.7935 calculate D2E/DX2 analytically ! ! D70 D(12,13,18,10) -26.035 calculate D2E/DX2 analytically ! ! D71 D(12,13,18,15) 72.6295 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) -148.6619 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.662 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) -27.6419 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) -90.318 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) 90.3183 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) 27.6422 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4393 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.3771 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0571 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4388 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3777 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0576 calculate D2E/DX2 analytically ! ! D84 D(4,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D85 D(4,16,17,20) 101.1747 calculate D2E/DX2 analytically ! ! D86 D(4,16,17,22) -115.147 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,1) -101.1739 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0008 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6791 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,1) 115.1478 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6775 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0007 calculate D2E/DX2 analytically ! ! D93 D(4,16,23,15) 109.4447 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6576 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4477 calculate D2E/DX2 analytically ! ! D96 D(1,17,22,15) -109.4453 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6564 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4463 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 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400940 1.407755 0.000000 4 C 2.729058 2.400941 1.386604 0.000000 5 H 1.089070 2.140843 3.386191 3.811763 0.000000 6 H 2.151540 1.088299 2.165176 3.379521 2.468875 7 H 3.379519 2.165176 1.088299 2.151541 4.273639 8 H 3.811763 3.386190 2.140841 1.089071 4.889402 9 C 1.515120 2.516948 2.920370 2.558893 2.214521 10 H 2.145588 3.382382 3.843536 3.326173 2.487411 11 H 2.124787 2.988850 3.485439 3.278318 2.574138 12 C 2.558899 2.920375 2.516954 1.515120 3.538739 13 H 3.326171 3.843534 3.382382 2.145586 4.214352 14 H 3.278335 3.485460 2.988874 2.124795 4.218151 15 C 3.863281 4.709740 4.709738 3.863281 4.285104 16 C 3.025451 3.200275 2.878553 2.315623 3.766480 17 C 2.315624 2.878558 3.200275 3.025455 2.719179 18 H 3.924133 4.901005 4.901003 3.924130 4.367434 19 H 3.705237 3.489179 2.896305 2.527795 4.480011 20 H 2.527810 2.896325 3.489188 3.705247 2.630951 21 H 4.879089 5.723521 5.723519 4.879090 5.194422 22 O 3.029206 3.987411 4.373948 3.929581 3.185582 23 O 3.929582 4.373951 3.987410 3.029211 4.623125 6 7 8 9 10 6 H 0.000000 7 H 2.488781 0.000000 8 H 4.273638 2.468870 0.000000 9 C 3.490445 4.007639 3.538737 0.000000 10 H 4.285441 4.925052 4.214358 1.095546 0.000000 11 H 3.844739 4.523933 4.218140 1.098887 1.748736 12 C 4.007643 3.490450 2.214524 1.558178 2.211004 13 H 4.925050 4.285441 2.487415 2.211004 2.367071 14 H 4.523953 3.844765 2.574148 2.183154 2.909298 15 C 5.547490 5.547484 4.285104 3.438125 2.832703 16 C 3.956627 3.492475 2.719173 3.205902 3.328167 17 C 3.492485 3.956622 3.766479 2.848365 2.790757 18 H 5.836651 5.836646 4.367431 3.093315 2.350451 19 H 4.092020 3.170438 2.630927 4.061172 4.335816 20 H 3.170465 4.092022 4.480013 3.507555 3.526157 21 H 6.499553 6.499546 5.194421 4.506529 3.809172 22 O 4.656133 5.233869 4.623122 3.083220 2.507458 23 O 5.233874 4.656126 3.185584 3.617131 3.423718 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909307 1.095545 0.000000 14 H 2.283825 1.098887 1.748730 0.000000 15 C 4.434591 3.438121 2.832688 4.434578 0.000000 16 C 4.284924 2.848360 2.790742 3.897160 2.263099 17 C 3.897163 3.205905 3.328157 4.284930 2.263099 18 H 3.936957 3.093309 2.350435 3.936938 1.098667 19 H 5.091221 3.507540 3.526135 4.447343 3.209005 20 H 4.447356 4.061184 4.335811 5.091240 3.209000 21 H 5.474639 4.506525 3.809157 5.474625 1.098001 22 O 4.072414 3.617123 3.423698 4.672025 1.424433 23 O 4.672037 3.083225 2.507454 4.072413 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942365 2.942368 0.000000 19 H 1.077272 2.212788 3.937478 0.000000 20 H 2.212785 1.077271 3.937480 2.689218 0.000000 21 H 3.065416 3.065415 1.800061 3.850489 3.850480 22 O 2.264864 1.392899 2.073833 3.241711 2.081975 23 O 1.392895 2.264860 2.073837 2.081971 3.241700 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072089 2.295850 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 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127368 0.9486746 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.256421834780 -2.578586281630 0.147837170055 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 -2.256421834780 -2.578586281630 0.147837170055 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 -2.256421834780 -2.578586281630 0.147837170055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.256421834780 -2.578586281630 0.147837170055 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986655074794 -1.330131142978 -1.373224181292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986655074794 -1.330131142978 -1.373224181292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986655074794 -1.330131142978 -1.373224181292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986655074794 -1.330131142978 -1.373224181292 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.986649390155 1.330140269222 -1.373222291566 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 -3.986649390155 1.330140269222 -1.373222291566 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 -3.986649390155 1.330140269222 -1.373222291566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.986649390155 1.330140269222 -1.373222291566 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.256421804807 2.578585939131 0.147856067316 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.256421804807 2.578585939131 0.147856067316 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.256421804807 2.578585939131 0.147856067316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.256421804807 2.578585939131 0.147856067316 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -2.057278727308 -4.619815539198 -0.023252964838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -2.057278727308 -4.619815539198 -0.023252964838 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006483582865 -2.351548898863 -2.838217358276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006483582865 -2.351548898863 -2.838217358276 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -5.006464658270 2.351565595866 -2.838219248003 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 -5.006464658270 2.351565595866 -2.838219248003 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.057273004429 4.619815194385 -0.023241626481 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 -2.057273004429 4.619815194385 -0.023241626481 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.497279156521 -1.472268798257 2.677158120151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.497279156521 -1.472268798257 2.677158120151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.497279156521 -1.472268798257 2.677158120151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.497279156521 -1.472268798257 2.677158120151 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.342172697883 -2.236570433120 3.241362313290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.342172697883 -2.236570433120 3.241362313290 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.848847195543 -2.157903005388 4.096812987755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.848847195543 -2.157903005388 4.096812987755 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497267801051 1.472260888030 2.677169458508 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 C12 Shell 34 SP 3 bf 89 - 92 -1.497267801051 1.472260888030 2.677169458508 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 C12 Shell 35 SP 1 bf 93 - 96 -1.497267801051 1.472260888030 2.677169458508 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497267801051 1.472260888030 2.677169458508 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.342195400594 2.236545493976 3.241354754385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.342195400594 2.236545493976 3.241354754385 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.848799927306 2.157900780049 4.096854561730 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 -2.848799927306 2.157900780049 4.096854561730 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.543217207721 -0.000003990221 0.791065930619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.543217207721 -0.000003990221 0.791065930619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.543217207721 -0.000003990221 0.791065930619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.543217207721 -0.000003990221 0.791065930619 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433374286958 1.312624366196 -1.834865378295 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.433374286958 1.312624366196 -1.834865378295 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.433374286958 1.312624366196 -1.834865378295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433374286958 1.312624366196 -1.834865378295 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.433378051152 -1.312617192680 -1.834876716651 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.433378051152 -1.312617192680 -1.834876716651 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.433378051152 -1.312617192680 -1.834876716651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.433378051152 -1.312617192680 -1.834876716651 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.157701738256 -0.000002098254 2.831138674637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.157701738256 -0.000002098254 2.831138674637 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956630405840 2.540955803973 -3.386699029990 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.956630405840 2.540955803973 -3.386699029990 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.956658722197 -2.540929727654 -3.386731155334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.956658722197 -2.540929727654 -3.386731155334 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.590521933650 -0.000004002120 0.453657219318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.590521933650 -0.000004002120 0.453657219318 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431472413876 -2.169265965126 -0.350882343401 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.431472413876 -2.169265965126 -0.350882343401 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.431472413876 -2.169265965126 -0.350882343401 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431472413876 -2.169265965126 -0.350882343401 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431479997995 2.169261777060 -0.350893681758 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431479997995 2.169261777060 -0.350893681758 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431479997995 2.169261777060 -0.350893681758 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431479997995 2.169261777060 -0.350893681758 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5327694378 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 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=164757868. 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) = -500.488668996 A.U. after 15 cycles NFock= 15 Conv=0.41D-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= 1.29D-01 1.76D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.17D-07 5.99D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-10 1.87D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.24D-13 5.48D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.10D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.60D-16 Solved reduced A of dimension 391 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 -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 2 2S 0.00012 -0.00008 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 -0.00103 0.00051 -0.00079 0.00148 0.00369 7 3PX -0.00002 -0.00013 -0.00019 0.00090 0.00076 8 3PY -0.00046 0.00016 -0.00067 0.00037 0.00137 9 3PZ -0.00002 -0.00023 -0.00037 0.00000 -0.00002 10 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 11 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 12 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 13 4XY 0.00001 -0.00002 -0.00002 0.00007 0.00010 14 4XZ -0.00002 0.00000 -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 -0.00002 -0.00008 -0.00004 17 2S -0.00009 0.00006 -0.00007 -0.00010 -0.00006 18 2PX -0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00104 -0.00054 0.00019 0.00041 -0.00110 22 3PX 0.00042 -0.00020 0.00024 -0.00002 -0.00054 23 3PY 0.00025 0.00010 0.00025 -0.00017 -0.00035 24 3PZ 0.00027 -0.00007 0.00019 -0.00007 -0.00056 25 4XX -0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ -0.00003 0.00003 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 29 4XZ 0.00002 -0.00002 0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00006 31 3 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 32 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 33 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 34 2PY 0.00001 -0.00001 0.00005 0.00001 0.00000 35 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 36 3S -0.00108 -0.00045 0.00019 0.00041 0.00110 37 3PX -0.00043 -0.00016 0.00024 -0.00002 0.00054 38 3PY 0.00024 -0.00012 -0.00025 0.00017 -0.00035 39 3PZ -0.00028 -0.00005 0.00019 -0.00007 0.00056 40 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 41 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 42 4ZZ 0.00003 0.00003 -0.00003 -0.00007 0.00004 43 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 44 4XZ -0.00002 -0.00002 0.00002 0.00000 -0.00001 45 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 46 4 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 47 2S -0.00013 -0.00007 0.00012 -0.00041 0.00085 48 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 49 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 50 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 51 3S 0.00107 0.00043 -0.00079 0.00148 -0.00369 52 3PX 0.00001 -0.00013 -0.00019 0.00090 -0.00076 53 3PY -0.00047 -0.00013 0.00067 -0.00037 0.00137 54 3PZ 0.00001 -0.00024 -0.00037 0.00000 0.00002 55 4XX 0.00002 0.00002 0.00004 -0.00005 0.00013 56 4YY -0.00001 -0.00001 0.00004 -0.00020 0.00028 57 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 58 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 59 4XZ 0.00002 0.00000 -0.00003 -0.00009 0.00012 60 4YZ -0.00001 0.00001 0.00002 0.00003 -0.00005 61 5 H 1S 0.00001 -0.00001 -0.00002 -0.00006 -0.00005 62 2S -0.00010 0.00003 -0.00025 -0.00007 0.00001 63 6 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 64 2S 0.00010 0.00001 0.00012 -0.00020 -0.00028 65 7 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 66 2S -0.00010 0.00002 0.00012 -0.00020 0.00028 67 8 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 68 2S 0.00010 0.00002 -0.00025 -0.00007 -0.00001 69 9 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 70 2S -0.00003 -0.00005 -0.00005 -0.00012 -0.00029 71 2PX -0.00003 0.00000 -0.00006 -0.00013 -0.00015 72 2PY -0.00001 -0.00001 -0.00004 -0.00004 0.00001 73 2PZ 0.00002 -0.00002 0.00000 0.00020 0.00028 74 3S 0.00038 0.00032 0.00051 -0.00023 0.00029 75 3PX -0.00004 0.00012 0.00002 0.00054 0.00141 76 3PY 0.00018 -0.00009 -0.00001 0.00019 0.00084 77 3PZ -0.00045 0.00010 -0.00041 -0.00027 -0.00056 78 4XX -0.00003 0.00000 -0.00003 -0.00006 -0.00011 79 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 80 4ZZ 0.00000 -0.00003 0.00002 -0.00011 -0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 82 4XZ 0.00003 -0.00001 0.00003 0.00001 0.00003 83 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 84 10 H 1S -0.00009 0.00004 -0.00007 -0.00004 -0.00018 85 2S 0.00029 -0.00033 0.00010 -0.00027 -0.00023 86 11 H 1S 0.00002 -0.00002 0.00001 0.00005 0.00013 87 2S 0.00012 -0.00004 0.00012 0.00049 0.00082 88 12 C 1S 0.00001 -0.00001 -0.00002 -0.00010 0.00014 89 2S 0.00002 -0.00005 -0.00005 -0.00012 0.00029 90 2PX 0.00003 0.00000 -0.00006 -0.00013 0.00015 91 2PY -0.00001 0.00001 0.00004 0.00004 0.00001 92 2PZ -0.00003 -0.00002 0.00000 0.00020 -0.00028 93 3S -0.00035 0.00035 0.00051 -0.00023 -0.00029 94 3PX 0.00005 0.00011 0.00002 0.00054 -0.00141 95 3PY 0.00019 0.00007 0.00001 -0.00019 0.00084 96 3PZ 0.00046 0.00007 -0.00041 -0.00027 0.00056 97 4XX 0.00003 0.00000 -0.00003 -0.00006 0.00011 98 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 99 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 101 4XZ -0.00003 -0.00001 0.00003 0.00001 -0.00003 102 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 103 13 H 1S 0.00009 0.00004 -0.00007 -0.00004 0.00018 104 2S -0.00032 -0.00031 0.00010 -0.00027 0.00023 105 14 H 1S -0.00003 -0.00002 0.00001 0.00005 -0.00013 106 2S -0.00012 -0.00003 0.00012 0.00049 -0.00082 107 15 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 108 2S 0.00001 0.00035 0.04864 -0.00058 0.00000 109 2PX -0.00001 -0.00016 -0.00077 -0.00008 0.00000 110 2PY 0.00042 -0.00002 0.00000 0.00000 0.00008 111 2PZ -0.00001 -0.00021 -0.00067 -0.00010 0.00000 112 3S -0.00012 -0.00285 -0.01350 0.00274 0.00000 113 3PX 0.00002 0.00043 0.00060 -0.00136 0.00000 114 3PY -0.00114 0.00005 0.00000 0.00000 0.00025 115 3PZ 0.00002 0.00058 -0.00001 -0.00099 0.00000 116 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 117 4YY 0.00002 0.00039 -0.00875 0.00003 0.00000 118 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 119 4XY -0.00013 0.00001 0.00000 0.00000 0.00002 120 4XZ 0.00000 0.00009 0.00006 0.00025 0.00000 121 4YZ -0.00017 0.00001 0.00000 0.00000 0.00003 122 16 C 1S 0.00001 0.00000 -0.00012 0.70210 -0.70230 123 2S 0.00018 0.00025 -0.00038 0.03460 -0.03560 124 2PX 0.00022 0.00015 0.00006 0.00041 -0.00036 125 2PY 0.00010 0.00012 0.00014 0.00024 0.00010 126 2PZ 0.00017 0.00012 0.00002 0.00060 -0.00067 127 3S -0.00183 -0.00132 0.00089 -0.00716 0.01899 128 3PX -0.00103 -0.00041 0.00066 0.00005 0.00024 129 3PY -0.00043 -0.00047 -0.00057 -0.00047 -0.00480 130 3PZ -0.00093 -0.00027 0.00080 -0.00080 0.00264 131 4XX 0.00011 0.00005 0.00007 -0.00639 0.00611 132 4YY 0.00015 -0.00001 -0.00003 -0.00645 0.00589 133 4ZZ 0.00006 0.00001 -0.00003 -0.00635 0.00604 134 4XY 0.00004 0.00007 -0.00004 0.00009 0.00002 135 4XZ 0.00006 0.00004 0.00018 0.00019 -0.00019 136 4YZ 0.00003 0.00007 0.00000 -0.00007 0.00001 137 17 C 1S -0.00001 0.00000 -0.00012 0.70196 0.70244 138 2S -0.00016 0.00026 -0.00038 0.03460 0.03561 139 2PX -0.00021 0.00016 0.00006 0.00041 0.00036 140 2PY 0.00009 -0.00012 -0.00014 -0.00024 0.00010 141 2PZ -0.00016 0.00013 0.00002 0.00060 0.00067 142 3S 0.00172 -0.00146 0.00089 -0.00716 -0.01899 143 3PX 0.00099 -0.00049 0.00066 0.00005 -0.00024 144 3PY -0.00039 0.00051 0.00057 0.00047 -0.00480 145 3PZ 0.00090 -0.00035 0.00080 -0.00080 -0.00264 146 4XX -0.00011 0.00006 0.00007 -0.00639 -0.00611 147 4YY -0.00015 0.00000 -0.00003 -0.00645 -0.00590 148 4ZZ -0.00006 0.00002 -0.00003 -0.00635 -0.00605 149 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00002 150 4XZ -0.00006 0.00004 0.00018 0.00019 0.00019 151 4YZ 0.00003 -0.00007 0.00000 0.00007 0.00001 152 18 H 1S 0.00000 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00001 0.00017 0.00276 -0.00005 0.00000 154 19 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 155 2S -0.00005 0.00011 0.00039 0.00139 -0.00070 156 20 H 1S -0.00003 0.00011 0.00006 -0.00026 -0.00012 157 2S 0.00006 0.00010 0.00039 0.00139 0.00070 158 21 H 1S 0.00001 0.00018 -0.00018 -0.00007 0.00000 159 2S 0.00001 0.00013 0.00240 0.00015 0.00000 160 22 O 1S -0.67243 0.73028 -0.00007 -0.00003 -0.00014 161 2S -0.01738 0.01897 0.00001 0.00009 -0.00035 162 2PX 0.00018 -0.00019 -0.00009 0.00008 0.00006 163 2PY -0.00061 0.00063 0.00000 0.00004 -0.00003 164 2PZ 0.00008 -0.00006 -0.00006 0.00006 0.00002 165 3S -0.00908 0.00958 0.00114 0.00000 0.00352 166 3PX 0.00032 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0.89932 162 2PX 0.93697 163 2PY 0.96356 164 2PZ 1.01237 165 3S 1.00625 166 3PX 0.52121 167 3PY 0.55960 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93696 178 2PY 0.96356 179 2PZ 1.01237 180 3S 1.00625 181 3PX 0.52121 182 3PY 0.55960 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999266 0.553421 -0.043943 -0.022710 0.361914 -0.052127 2 C 0.553421 4.906231 0.509926 -0.043943 -0.042416 0.367130 3 C -0.043943 0.509926 4.906229 0.553422 0.007379 -0.051751 4 C -0.022710 -0.043943 0.553422 4.999267 0.000137 0.006077 5 H 0.361914 -0.042416 0.007379 0.000137 0.613633 -0.007995 6 H -0.052127 0.367130 -0.051751 0.006077 -0.007995 0.624220 7 H 0.006077 -0.051751 0.367131 -0.052127 -0.000145 -0.007408 8 H 0.000137 0.007379 -0.042416 0.361913 -0.000004 -0.000145 9 C 0.374477 -0.023519 -0.031231 -0.033023 -0.051200 0.005698 10 H -0.033816 0.003493 0.001074 0.001389 -0.000666 -0.000199 11 H -0.039435 -0.005863 0.001688 0.002384 -0.000656 -0.000050 12 C -0.033023 -0.031230 -0.023519 0.374477 0.005215 -0.000156 13 H 0.001388 0.001074 0.003493 -0.033816 -0.000156 0.000017 14 H 0.002384 0.001688 -0.005863 -0.039434 -0.000112 -0.000001 15 C 0.000261 -0.000126 -0.000126 0.000261 -0.000038 0.000000 16 C -0.006324 -0.022835 -0.016895 0.109655 0.001100 -0.000074 17 C 0.109656 -0.016895 -0.022834 -0.006324 -0.008902 0.000631 18 H 0.000714 -0.000062 -0.000062 0.000714 0.000009 0.000000 19 H 0.001041 0.002106 -0.004214 -0.018627 -0.000034 0.000020 20 H -0.018627 -0.004214 0.002106 0.001041 -0.000380 0.000298 21 H -0.000074 0.000006 0.000006 -0.000074 0.000000 0.000000 22 O -0.010796 0.000580 0.000474 -0.000388 0.000523 -0.000014 23 O -0.000388 0.000474 0.000580 -0.010796 -0.000011 0.000001 7 8 9 10 11 12 1 C 0.006077 0.000137 0.374477 -0.033816 -0.039435 -0.033023 2 C -0.051751 0.007379 -0.023519 0.003493 -0.005863 -0.031230 3 C 0.367131 -0.042416 -0.031231 0.001074 0.001688 -0.023519 4 C -0.052127 0.361913 -0.033023 0.001389 0.002384 0.374477 5 H -0.000145 -0.000004 -0.051200 -0.000666 -0.000656 0.005215 6 H -0.007408 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 7 H 0.624219 -0.007995 -0.000156 0.000017 -0.000001 0.005698 8 H -0.007995 0.613634 0.005215 -0.000156 -0.000112 -0.051200 9 C -0.000156 0.005215 5.060585 0.352747 0.375820 0.333678 10 H 0.000017 -0.000156 0.352747 0.605942 -0.042568 -0.027675 11 H -0.000001 -0.000112 0.375820 -0.042568 0.602096 -0.034061 12 C 0.005698 -0.051200 0.333678 -0.027675 -0.034061 5.060583 13 H -0.000199 -0.000666 -0.027674 -0.012411 0.004405 0.352747 14 H -0.000050 -0.000656 -0.034061 0.004405 -0.012447 0.375820 15 C 0.000000 -0.000038 -0.000447 -0.000292 -0.000014 -0.000447 16 C 0.000631 -0.008902 -0.014421 0.000553 0.000341 -0.004120 17 C -0.000074 0.001100 -0.004120 -0.010508 0.002064 -0.014420 18 H 0.000000 0.000009 0.000522 -0.001803 0.000088 0.000522 19 H 0.000298 -0.000380 0.000286 -0.000050 0.000003 0.000461 20 H 0.000020 -0.000034 0.000461 0.000522 -0.000059 0.000286 21 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 22 O 0.000001 -0.000011 -0.004498 0.013080 0.000029 0.000320 23 O -0.000014 0.000523 0.000320 0.000124 -0.000028 -0.004498 13 14 15 16 17 18 1 C 0.001388 0.002384 0.000261 -0.006324 0.109656 0.000714 2 C 0.001074 0.001688 -0.000126 -0.022835 -0.016895 -0.000062 3 C 0.003493 -0.005863 -0.000126 -0.016895 -0.022834 -0.000062 4 C -0.033816 -0.039434 0.000261 0.109655 -0.006324 0.000714 5 H -0.000156 -0.000112 -0.000038 0.001100 -0.008902 0.000009 6 H 0.000017 -0.000001 0.000000 -0.000074 0.000631 0.000000 7 H -0.000199 -0.000050 0.000000 0.000631 -0.000074 0.000000 8 H -0.000666 -0.000656 -0.000038 -0.008902 0.001100 0.000009 9 C -0.027674 -0.034061 -0.000447 -0.014421 -0.004120 0.000522 10 H -0.012411 0.004405 -0.000292 0.000553 -0.010508 -0.001803 11 H 0.004405 -0.012447 -0.000014 0.000341 0.002064 0.000088 12 C 0.352747 0.375820 -0.000447 -0.004120 -0.014420 0.000522 13 H 0.605943 -0.042569 -0.000292 -0.010508 0.000553 -0.001803 14 H -0.042569 0.602096 -0.000014 0.002064 0.000341 0.000088 15 C -0.000292 -0.000014 4.669057 -0.058175 -0.058176 0.360626 16 C -0.010508 0.002064 -0.058175 4.923716 0.490226 0.004887 17 C 0.000553 0.000341 -0.058176 0.490226 4.923718 0.004887 18 H -0.001803 0.000088 0.360626 0.004887 0.004887 0.665516 19 H 0.000522 -0.000059 0.005649 0.381030 -0.042178 -0.000394 20 H -0.000050 0.000003 0.005649 -0.042179 0.381030 -0.000394 21 H 0.000259 -0.000002 0.366220 0.003982 0.003982 -0.072755 22 O 0.000124 -0.000028 0.255654 -0.039175 0.230645 -0.050938 23 O 0.013081 0.000029 0.255654 0.230646 -0.039175 -0.050937 19 20 21 22 23 1 C 0.001041 -0.018627 -0.000074 -0.010796 -0.000388 2 C 0.002106 -0.004214 0.000006 0.000580 0.000474 3 C -0.004214 0.002106 0.000006 0.000474 0.000580 4 C -0.018627 0.001041 -0.000074 -0.000388 -0.010796 5 H -0.000034 -0.000380 0.000000 0.000523 -0.000011 6 H 0.000020 0.000298 0.000000 -0.000014 0.000001 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H -0.000380 -0.000034 0.000000 -0.000011 0.000523 9 C 0.000286 0.000461 0.000065 -0.004498 0.000320 10 H -0.000050 0.000522 0.000259 0.013080 0.000124 11 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 12 C 0.000461 0.000286 0.000065 0.000320 -0.004498 13 H 0.000522 -0.000050 0.000259 0.000124 0.013081 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 15 C 0.005649 0.005649 0.366220 0.255654 0.255654 16 C 0.381030 -0.042179 0.003982 -0.039175 0.230646 17 C -0.042178 0.381030 0.003982 0.230645 -0.039175 18 H -0.000394 -0.000394 -0.072755 -0.050938 -0.050937 19 H 0.540699 -0.000191 0.000081 0.002500 -0.036733 20 H -0.000191 0.540699 0.000081 -0.036733 0.002500 21 H 0.000081 0.000081 0.618322 -0.035476 -0.035476 22 O 0.002500 -0.036733 -0.035476 8.190567 -0.042484 23 O -0.036733 0.002500 -0.035476 -0.042484 8.190565 Mulliken charges: 1 1 C -0.149470 2 C -0.110654 3 C -0.110653 4 C -0.149472 5 H 0.122804 6 H 0.115826 7 H 0.115827 8 H 0.122804 9 C -0.285524 10 H 0.146539 11 H 0.146378 12 C -0.285525 13 H 0.146540 14 H 0.146377 15 C 0.199154 16 C 0.074775 17 C 0.074773 18 H 0.140562 19 H 0.168164 20 H 0.168163 21 H 0.150528 22 O -0.473958 23 O -0.473957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026666 2 C 0.005172 3 C 0.005174 4 C -0.026668 9 C 0.007393 12 C 0.007392 15 C 0.490243 16 C 0.242938 17 C 0.242937 22 O -0.473958 23 O -0.473957 APT charges: 1 1 C -0.691028 2 C -0.405430 3 C -0.405429 4 C -0.691029 5 H 0.476051 6 H 0.579675 7 H 0.579674 8 H 0.476050 9 C -0.855548 10 H 0.329290 11 H 0.553104 12 C -0.855546 13 H 0.329290 14 H 0.553106 15 C -0.600494 16 C -0.405202 17 C -0.405205 18 H 0.335305 19 H 0.522909 20 H 0.522912 21 H 0.656865 22 O -0.299661 23 O -0.299659 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.214977 2 C 0.174245 3 C 0.174245 4 C -0.214979 9 C 0.026846 12 C 0.026849 15 C 0.391676 16 C 0.117707 17 C 0.117707 22 O -0.299661 23 O -0.299659 Electronic spatial extent (au): = 1462.8832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3333 YYY= 0.0000 ZZZ= -4.5892 XYY= -4.5858 XXY= -0.0001 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0000 YYZ= -4.6296 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3596 YYYY= -454.0214 ZZZZ= -400.8055 XXXY= 0.0000 XXXZ= 25.2431 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= -1.4207 ZZZY= 0.0002 XXYY= -270.3083 XXZZ= -230.4606 YYZZ= -137.0168 XXYZ= -0.0001 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505327694378D+02 E-N=-2.466034095245D+03 KE= 4.958567226522D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180191 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756567 20 O -0.603988 1.457180 21 O -0.584675 1.408521 22 O -0.532373 1.336097 23 O -0.511536 1.178834 24 O -0.494177 0.996016 25 O -0.470195 1.352495 26 O -0.446713 1.573906 27 O -0.443552 1.142782 28 O -0.441051 1.573979 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389633 1.719194 32 O -0.384146 1.292269 33 O -0.373286 1.574913 34 O -0.355257 2.366917 35 O -0.348815 1.413640 36 O -0.328580 1.796848 37 O -0.319424 1.470109 38 O -0.317078 1.391307 39 O -0.286258 1.368465 40 O -0.198004 1.279520 41 O -0.185597 1.798745 42 V -0.006986 1.479529 43 V 0.010187 1.673707 44 V 0.083784 0.940030 45 V 0.112324 0.984454 46 V 0.119131 1.770407 47 V 0.122473 1.842688 48 V 0.123160 1.000007 49 V 0.135170 1.073443 50 V 0.144246 1.535423 51 V 0.145259 1.041206 52 V 0.163939 1.653319 53 V 0.171443 1.388444 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197768 2.353250 57 V 0.203002 1.219673 58 V 0.228869 1.314629 59 V 0.236120 1.143556 60 V 0.242717 1.412507 61 V 0.249117 1.439815 62 V 0.304390 1.683469 63 V 0.313627 1.479594 64 V 0.326618 1.752226 65 V 0.370135 2.525699 66 V 0.432161 1.929596 67 V 0.473979 1.814284 68 V 0.477974 1.842653 69 V 0.491399 1.616002 70 V 0.508302 2.036337 71 V 0.523168 2.095560 72 V 0.546530 2.522657 73 V 0.547873 1.755778 74 V 0.548669 2.108149 75 V 0.568904 2.371509 76 V 0.579347 2.171884 77 V 0.607436 2.323841 78 V 0.613355 1.950980 79 V 0.618228 1.942450 80 V 0.636306 2.358894 81 V 0.663090 2.521670 82 V 0.678634 2.532031 83 V 0.712831 2.399499 84 V 0.722928 2.418495 85 V 0.740943 2.512539 86 V 0.751900 2.579600 87 V 0.775360 2.174407 88 V 0.795752 2.393725 89 V 0.798774 2.614825 90 V 0.810696 2.533182 91 V 0.828476 2.500807 92 V 0.842088 2.285699 93 V 0.854433 2.766060 94 V 0.864506 2.706421 95 V 0.880608 2.597122 96 V 0.884454 2.489092 97 V 0.885198 2.710974 98 V 0.887090 2.868348 99 V 0.898055 2.577260 100 V 0.913839 2.700583 101 V 0.937169 2.656013 102 V 0.940299 2.589384 103 V 0.951231 2.714964 104 V 1.007937 2.256275 105 V 1.014394 2.336096 106 V 1.022961 2.836238 107 V 1.027238 2.465146 108 V 1.092085 3.076106 109 V 1.099201 2.654242 110 V 1.114147 2.823436 111 V 1.149211 2.615997 112 V 1.151853 2.999966 113 V 1.189445 2.470873 114 V 1.204049 2.548117 115 V 1.251270 2.394748 116 V 1.264398 2.522638 117 V 1.367270 2.620173 118 V 1.370442 2.851782 119 V 1.398334 2.557571 120 V 1.427079 2.655347 121 V 1.432160 2.569734 122 V 1.438591 2.643685 123 V 1.475740 2.604531 124 V 1.492044 2.727387 125 V 1.526425 2.731796 126 V 1.585282 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867817 129 V 1.720437 2.847523 130 V 1.723417 2.956246 131 V 1.758456 2.890049 132 V 1.770893 3.084046 133 V 1.794192 3.089686 134 V 1.860012 3.080351 135 V 1.877775 3.223077 136 V 1.885339 3.369063 137 V 1.908418 3.243894 138 V 1.935611 3.247699 139 V 1.958246 3.419527 140 V 1.976516 3.549590 141 V 1.978374 3.699247 142 V 1.981021 3.551729 143 V 2.000540 3.502524 144 V 2.019371 3.666304 145 V 2.041581 3.521367 146 V 2.088895 3.490920 147 V 2.120235 3.689742 148 V 2.140819 3.517845 149 V 2.160227 3.640701 150 V 2.230106 3.505943 151 V 2.254876 3.549621 152 V 2.262029 3.557643 153 V 2.279880 3.600170 154 V 2.291941 3.680048 155 V 2.309598 3.817647 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401510 3.844977 159 V 2.434366 3.875128 160 V 2.448093 3.771407 161 V 2.451438 3.854169 162 V 2.484078 3.927510 163 V 2.522270 3.909306 164 V 2.545385 4.007288 165 V 2.598902 4.362551 166 V 2.627404 4.427865 167 V 2.645179 4.262195 168 V 2.675689 4.223213 169 V 2.692960 4.304457 170 V 2.694418 4.369072 171 V 2.736157 4.291620 172 V 2.765935 4.303070 173 V 2.803888 4.577624 174 V 2.866864 4.485897 175 V 2.879939 4.651899 176 V 2.944566 4.768117 177 V 3.105772 4.916569 178 V 3.131193 4.838745 179 V 4.006240 10.862525 180 V 4.105767 10.794568 181 V 4.127666 10.147708 182 V 4.252017 10.394695 183 V 4.268091 10.250126 184 V 4.362063 10.479352 185 V 4.370177 10.258837 186 V 4.448571 10.340541 187 V 4.489348 10.367746 188 V 4.649656 10.705343 189 V 4.874516 11.552589 Total kinetic energy from orbitals= 4.958567226522D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.010 0.000 180.117 8.212 0.000 127.239 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 -0.000000607 0.000002394 0.000000530 2 6 0.000000360 -0.000001303 0.000001302 3 6 0.000000727 0.000001096 0.000003395 4 6 -0.000001207 -0.000001259 -0.000000599 5 1 0.000000272 -0.000000005 -0.000001982 6 1 0.000000833 0.000000190 -0.000000712 7 1 0.000000635 -0.000000141 -0.000000488 8 1 0.000000385 -0.000000303 -0.000001442 9 6 -0.000000511 0.000000043 0.000001592 10 1 0.000000890 -0.000001184 0.000000055 11 1 0.000000578 -0.000000386 0.000000678 12 6 -0.000000420 -0.000000559 0.000000683 13 1 0.000001588 0.000001209 -0.000000127 14 1 -0.000000401 0.000000286 0.000000214 15 6 0.000003445 0.000000664 0.000000289 16 6 -0.000002334 0.000001200 -0.000003173 17 6 -0.000002563 -0.000001937 -0.000000815 18 1 -0.000001995 0.000000227 -0.000001174 19 1 -0.000000767 -0.000000338 0.000000637 20 1 -0.000001451 -0.000000584 0.000000688 21 1 -0.000000378 -0.000000021 -0.000000241 22 8 0.000000672 -0.000002587 -0.000001283 23 8 0.000002249 0.000003297 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003445 RMS 0.000001343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003536 RMS 0.000000656 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 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 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R11 D91 D89 D98 1 0.56538 0.56537 -0.16959 0.16959 0.14496 D95 D85 D87 R23 D30 1 -0.14495 -0.11838 0.11838 -0.11435 0.11054 RFO step: Lambda0=5.075509457D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007165 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37589 0.00000 0.00000 0.00000 0.00000 4.37590 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37589 0.00000 0.00000 0.00000 0.00000 4.37590 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44171 0.00000 0.00000 -0.00055 -0.00055 4.44116 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44168 0.00000 0.00000 -0.00052 -0.00052 4.44116 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R22 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 A1 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A2 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A3 1.72736 0.00000 0.00000 -0.00003 -0.00003 1.72734 A4 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A5 1.73927 0.00000 0.00000 -0.00004 -0.00004 1.73924 A6 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A7 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A8 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A11 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A12 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A13 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A14 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A15 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A18 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A19 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A20 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A21 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15577 0.00000 0.00000 -0.00009 -0.00009 2.15568 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A28 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A29 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A32 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A39 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A40 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A41 1.86553 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A46 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54414 A47 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A48 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05538 0.00000 0.00000 0.00016 0.00016 1.05553 A52 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A53 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D2 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D3 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D4 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D5 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D6 1.76000 0.00000 0.00000 -0.00007 -0.00007 1.75993 D7 -2.75003 0.00000 0.00000 0.00000 0.00000 -2.75003 D8 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D9 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D10 0.83121 0.00000 0.00000 -0.00004 -0.00004 0.83118 D11 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D12 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01200 D13 -0.95862 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D14 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95582 D15 1.22219 0.00000 0.00000 -0.00001 -0.00001 1.22219 D16 0.98650 0.00000 0.00000 0.00001 0.00001 0.98652 D17 -1.25623 0.00000 0.00000 0.00002 0.00002 -1.25621 D18 3.02077 0.00000 0.00000 0.00004 0.00004 3.02080 D19 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D20 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D21 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D22 -1.13275 0.00000 0.00000 0.00000 0.00000 -1.13274 D23 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D24 0.90152 0.00000 0.00000 0.00003 0.00003 0.90154 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D27 -2.90008 0.00000 0.00000 0.00006 0.00006 -2.90002 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99630 D30 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D31 1.13882 0.00000 0.00000 0.00001 0.00001 1.13883 D32 0.09752 0.00000 0.00000 0.00001 0.00001 0.09754 D33 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D34 -1.75999 0.00000 0.00000 0.00007 0.00007 -1.75993 D35 0.56920 0.00000 0.00000 0.00001 0.00001 0.56921 D36 2.75001 0.00000 0.00000 0.00002 0.00002 2.75003 D37 -1.53600 0.00000 0.00000 0.00002 0.00002 -1.53597 D38 -3.01203 0.00000 0.00000 0.00003 0.00003 -3.01200 D39 -0.83122 0.00000 0.00000 0.00004 0.00004 -0.83118 D40 1.16596 0.00000 0.00000 0.00004 0.00004 1.16600 D41 -1.22220 0.00000 0.00000 0.00002 0.00002 -1.22219 D42 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D43 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D44 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D45 1.25623 0.00000 0.00000 -0.00002 -0.00002 1.25621 D46 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D47 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D48 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D49 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D50 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D51 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D52 -0.90152 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D53 1.77125 0.00000 0.00000 -0.00001 -0.00001 1.77124 D54 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 D55 -0.42031 0.00000 0.00000 0.00000 0.00000 -0.42032 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 -2.15998 0.00000 0.00000 -0.00001 -0.00001 -2.15999 D58 2.08920 0.00000 0.00000 -0.00002 -0.00002 2.08918 D59 2.16000 0.00000 0.00000 -0.00001 -0.00001 2.15999 D60 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D61 -2.03399 0.00000 0.00000 -0.00002 -0.00002 -2.03401 D62 -2.08917 0.00000 0.00000 -0.00001 -0.00001 -2.08918 D63 2.03403 0.00000 0.00000 -0.00001 -0.00001 2.03401 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D65 0.45440 0.00000 0.00000 0.00003 0.00003 0.45443 D66 -1.26762 0.00000 0.00000 -0.00015 -0.00015 -1.26777 D67 -1.77125 0.00000 0.00000 0.00001 0.00001 -1.77124 D68 0.42030 0.00000 0.00000 0.00002 0.00002 0.42032 D69 2.49222 0.00000 0.00000 0.00002 0.00002 2.49223 D70 -0.45440 0.00000 0.00000 -0.00003 -0.00003 -0.45443 D71 1.26762 0.00000 0.00000 0.00015 0.00015 1.26777 D72 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D73 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D74 -0.48244 0.00000 0.00000 0.00012 0.00012 -0.48232 D75 -1.57635 0.00000 0.00000 -0.00011 -0.00011 -1.57646 D76 1.57635 0.00000 0.00000 0.00011 0.00011 1.57646 D77 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D78 1.92753 0.00000 0.00000 -0.00033 -0.00033 1.92720 D79 -2.24060 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D80 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D81 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D82 2.24061 0.00000 0.00000 0.00030 0.00030 2.24092 D83 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D86 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D87 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76578 D88 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D89 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D90 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D91 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 1.91017 0.00000 0.00000 -0.00017 -0.00017 1.91001 D94 -0.09874 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D95 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D96 -1.91018 0.00000 0.00000 0.00018 0.00018 -1.91001 D97 0.09872 0.00000 0.00000 0.00020 0.00020 0.09893 D98 2.69560 0.00000 0.00000 0.00020 0.00020 2.69580 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.287981D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3156 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,18) 2.3505 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3504 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.2223 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.2506 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.9705 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.5325 -DE/DX = 0.0 ! ! A5 A(5,1,17) 99.6531 -DE/DX = 0.0 ! ! A6 A(9,1,17) 93.7218 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.454 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.2859 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.7792 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.454 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.7792 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.2859 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.2219 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.251 -DE/DX = 0.0 ! ! A15 A(3,4,16) 98.9703 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.5328 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.6528 -DE/DX = 0.0 ! ! A18 A(12,4,16) 93.7216 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.4922 -DE/DX = 0.0 ! ! A20 A(1,9,11) 107.6852 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.7308 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6646 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2792 -DE/DX = 0.0 ! ! A25 A(9,10,18) 123.5167 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.7304 -DE/DX = 0.0 ! ! A27 A(4,12,13) 109.4921 -DE/DX = 0.0 ! ! A28 A(4,12,14) 107.6858 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6647 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2794 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6689 -DE/DX = 0.0 ! ! A32 A(12,13,18) 123.5175 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8872 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7874 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.391 -DE/DX = 0.0 ! ! A39 A(4,16,17) 106.8165 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4738 -DE/DX = 0.0 ! ! A41 A(4,16,23) 106.8868 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1122 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9927 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2781 -DE/DX = 0.0 ! ! A45 A(1,17,16) 106.8162 -DE/DX = 0.0 ! ! A46 A(1,17,20) 88.4747 -DE/DX = 0.0 ! ! A47 A(1,17,22) 106.8863 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.112 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9928 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2782 -DE/DX = 0.0 ! ! A51 A(10,18,13) 60.4686 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.4928 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4928 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8831 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8832 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.6774 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -5.5879 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 34.4306 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -159.4799 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -65.2489 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 100.8406 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -157.5651 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 88.0048 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -32.6134 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 47.6251 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -66.805 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 172.5768 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -54.9252 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -169.3552 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 70.0266 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 56.5225 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -71.9768 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 173.0771 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 178.4059 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 49.9066 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -65.0394 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -64.9016 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 166.5991 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 51.6531 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 166.1616 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -166.1624 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0003 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 171.6772 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -34.4298 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 65.2494 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 5.5876 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) 159.4805 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -100.8402 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) 32.6126 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 157.5641 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -88.0061 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -172.5769 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -47.6254 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 66.8045 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -70.0271 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 54.9244 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 169.3543 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -56.5226 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 71.9767 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -173.0776 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.4055 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -49.9062 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 65.0395 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 64.9019 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -166.5989 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -51.6532 -DE/DX = 0.0 ! ! D53 D(1,9,10,18) 101.4849 -DE/DX = 0.0 ! ! D54 D(11,9,10,18) -142.7943 -DE/DX = 0.0 ! ! D55 D(12,9,10,18) -24.0822 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) 0.0004 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -123.7577 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 119.7023 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) 123.7589 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0008 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.5392 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) -119.7008 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.5411 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0012 -DE/DX = 0.0 ! ! D65 D(9,10,18,13) 26.0353 -DE/DX = 0.0 ! ! D66 D(9,10,18,15) -72.6292 -DE/DX = 0.0 ! ! D67 D(4,12,13,18) -101.4852 -DE/DX = 0.0 ! ! D68 D(9,12,13,18) 24.0814 -DE/DX = 0.0 ! ! D69 D(14,12,13,18) 142.7935 -DE/DX = 0.0 ! ! D70 D(12,13,18,10) -26.035 -DE/DX = 0.0 ! ! D71 D(12,13,18,15) 72.6295 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) -148.6619 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.662 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) -27.6419 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) -90.318 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) 90.3183 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) 27.6422 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4393 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3771 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0571 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4388 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3777 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0576 -DE/DX = 0.0 ! ! D84 D(4,16,17,1) 0.0 -DE/DX = 0.0 ! ! D85 D(4,16,17,20) 101.1747 -DE/DX = 0.0 ! ! D86 D(4,16,17,22) -115.147 -DE/DX = 0.0 ! ! D87 D(19,16,17,1) -101.1739 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6791 -DE/DX = 0.0 ! ! D90 D(23,16,17,1) 115.1478 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6775 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0007 -DE/DX = 0.0 ! ! D93 D(4,16,23,15) 109.4447 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6576 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4477 -DE/DX = 0.0 ! ! D96 D(1,17,22,15) -109.4453 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6564 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400940 1.407755 0.000000 4 C 2.729058 2.400941 1.386604 0.000000 5 H 1.089070 2.140843 3.386191 3.811763 0.000000 6 H 2.151540 1.088299 2.165176 3.379521 2.468875 7 H 3.379519 2.165176 1.088299 2.151541 4.273639 8 H 3.811763 3.386190 2.140841 1.089071 4.889402 9 C 1.515120 2.516948 2.920370 2.558893 2.214521 10 H 2.145588 3.382382 3.843536 3.326173 2.487411 11 H 2.124787 2.988850 3.485439 3.278318 2.574138 12 C 2.558899 2.920375 2.516954 1.515120 3.538739 13 H 3.326171 3.843534 3.382382 2.145586 4.214352 14 H 3.278335 3.485460 2.988874 2.124795 4.218151 15 C 3.863281 4.709740 4.709738 3.863281 4.285104 16 C 3.025451 3.200275 2.878553 2.315623 3.766480 17 C 2.315624 2.878558 3.200275 3.025455 2.719179 18 H 3.924133 4.901005 4.901003 3.924130 4.367434 19 H 3.705237 3.489179 2.896305 2.527795 4.480011 20 H 2.527810 2.896325 3.489188 3.705247 2.630951 21 H 4.879089 5.723521 5.723519 4.879090 5.194422 22 O 3.029206 3.987411 4.373948 3.929581 3.185582 23 O 3.929582 4.373951 3.987410 3.029211 4.623125 6 7 8 9 10 6 H 0.000000 7 H 2.488781 0.000000 8 H 4.273638 2.468870 0.000000 9 C 3.490445 4.007639 3.538737 0.000000 10 H 4.285441 4.925052 4.214358 1.095546 0.000000 11 H 3.844739 4.523933 4.218140 1.098887 1.748736 12 C 4.007643 3.490450 2.214524 1.558178 2.211004 13 H 4.925050 4.285441 2.487415 2.211004 2.367071 14 H 4.523953 3.844765 2.574148 2.183154 2.909298 15 C 5.547490 5.547484 4.285104 3.438125 2.832703 16 C 3.956627 3.492475 2.719173 3.205902 3.328167 17 C 3.492485 3.956622 3.766479 2.848365 2.790757 18 H 5.836651 5.836646 4.367431 3.093315 2.350451 19 H 4.092020 3.170438 2.630927 4.061172 4.335816 20 H 3.170465 4.092022 4.480013 3.507555 3.526157 21 H 6.499553 6.499546 5.194421 4.506529 3.809172 22 O 4.656133 5.233869 4.623122 3.083220 2.507458 23 O 5.233874 4.656126 3.185584 3.617131 3.423718 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909307 1.095545 0.000000 14 H 2.283825 1.098887 1.748730 0.000000 15 C 4.434591 3.438121 2.832688 4.434578 0.000000 16 C 4.284924 2.848360 2.790742 3.897160 2.263099 17 C 3.897163 3.205905 3.328157 4.284930 2.263099 18 H 3.936957 3.093309 2.350435 3.936938 1.098667 19 H 5.091221 3.507540 3.526135 4.447343 3.209005 20 H 4.447356 4.061184 4.335811 5.091240 3.209000 21 H 5.474639 4.506525 3.809157 5.474625 1.098001 22 O 4.072414 3.617123 3.423698 4.672025 1.424433 23 O 4.672037 3.083225 2.507454 4.072413 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942365 2.942368 0.000000 19 H 1.077272 2.212788 3.937478 0.000000 20 H 2.212785 1.077271 3.937480 2.689218 0.000000 21 H 3.065416 3.065415 1.800061 3.850489 3.850480 22 O 2.264864 1.392899 2.073833 3.241711 2.081975 23 O 1.392895 2.264860 2.073837 2.081971 3.241700 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072089 2.295850 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 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127368 0.9486746 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C9H12O2|AC4515|08-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 94047,-1.364529,0.078232|C,-2.109647,-0.703875,-0.726679|C,-2.109644,0 .70388,-0.726678|C,-1.194047,1.364529,0.078242|H,-1.088665,-2.444701,- 0.012305|H,-2.649317,-1.244386,-1.50192|H,-2.649307,1.244395,-1.501921 |H,-1.088662,2.444701,-0.012299|C,-0.792326,-0.779091,1.416691|H,0.181 07,-1.183542,1.715255|H,-1.507545,-1.141913,2.16794|C,-0.79232,0.77908 7,1.416697|H,0.181082,1.183529,1.715251|H,-1.50752,1.141912,2.167962|C ,2.404167,-0.000002,0.418614|C,0.758509,0.694611,-0.970969|C,0.758511, -0.694607,-0.970975|H,2.200161,-0.000001,1.498174|H,0.506227,1.344616, -1.792164|H,0.506242,-1.344602,-1.792181|H,3.487554,-0.000002,0.240065 |O,1.815857,-1.147926,-0.185679|O,1.815861,1.147924,-0.185685||Version =EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.067e-009|RMSF=1.343e -006|Dipole=0.1145922,0.0000032,-0.0985568|Polar=0.,0.,0.,0.,0.,0.|Qua drupole=-1.1814011,-1.3272784,2.5086795,-0.0000011,1.9270557,-0.000008 |PG=C01 [X(C9H12O2)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 10 minutes 21.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:55:59 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\Transition States\Ex 2\exo\B3-TS-BERNY-3-popgfullprint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.194047,-1.364529,0.078232 C,0,-2.109647,-0.703875,-0.726679 C,0,-2.109644,0.70388,-0.726678 C,0,-1.194047,1.364529,0.078242 H,0,-1.088665,-2.444701,-0.012305 H,0,-2.649317,-1.244386,-1.50192 H,0,-2.649307,1.244395,-1.501921 H,0,-1.088662,2.444701,-0.012299 C,0,-0.792326,-0.779091,1.416691 H,0,0.18107,-1.183542,1.715255 H,0,-1.507545,-1.141913,2.16794 C,0,-0.79232,0.779087,1.416697 H,0,0.181082,1.183529,1.715251 H,0,-1.50752,1.141912,2.167962 C,0,2.404167,-0.000002,0.418614 C,0,0.758509,0.694611,-0.970969 C,0,0.758511,-0.694607,-0.970975 H,0,2.200161,-0.000001,1.498174 H,0,0.506227,1.344616,-1.792164 H,0,0.506242,-1.344602,-1.792181 H,0,3.487554,-0.000002,0.240065 O,0,1.815857,-1.147926,-0.185679 O,0,1.815861,1.147924,-0.185685 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4078 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.3505 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.3504 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.2223 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.2506 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.9705 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 115.5325 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 99.6531 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 93.7218 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.454 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.2859 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.7792 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.454 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 119.7792 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.2859 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 119.2219 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 120.251 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 98.9703 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 115.5328 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.6528 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 93.7216 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.4922 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 107.6852 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.7308 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6694 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6646 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2792 calculate D2E/DX2 analytically ! ! A25 A(9,10,18) 123.5167 calculate D2E/DX2 analytically ! ! A26 A(4,12,9) 112.7304 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 109.4921 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 107.6858 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6647 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.2794 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6689 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 123.5175 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.887 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8872 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7874 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7871 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.391 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 106.8165 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.4738 calculate D2E/DX2 analytically ! ! A41 A(4,16,23) 106.8868 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1122 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9927 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2781 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 106.8162 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 88.4747 calculate D2E/DX2 analytically ! ! A47 A(1,17,22) 106.8863 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.112 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9928 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2782 calculate D2E/DX2 analytically ! ! A51 A(10,18,13) 60.4686 calculate D2E/DX2 analytically ! ! A52 A(10,18,15) 104.4928 calculate D2E/DX2 analytically ! ! A53 A(13,18,15) 104.4928 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8831 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8832 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -171.6774 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -5.5879 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 34.4306 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -159.4799 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -65.2489 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) 100.8406 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -157.5651 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 88.0048 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -32.6134 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 47.6251 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -66.805 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 172.5768 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -54.9252 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -169.3552 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 70.0266 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 56.5225 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -71.9768 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 173.0771 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 178.4059 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) 49.9066 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) -65.0394 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -64.9016 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 166.5991 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 51.6531 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0005 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) 166.1616 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) -166.1624 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -0.0003 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 171.6772 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -34.4298 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 65.2494 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 5.5876 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) 159.4805 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) -100.8402 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) 32.6126 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 157.5641 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -88.0061 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) -172.5769 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -47.6254 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 66.8045 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) -70.0271 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) 54.9244 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) 169.3543 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -56.5226 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 71.9767 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) -173.0776 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.4055 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -49.9062 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 65.0395 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) 64.9019 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) -166.5989 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) -51.6532 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,18) 101.4849 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,18) -142.7943 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,18) -24.0822 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,4) 0.0004 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -123.7577 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 119.7023 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,4) 123.7589 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0008 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.5392 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,4) -119.7008 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.5411 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0012 calculate D2E/DX2 analytically ! ! D65 D(9,10,18,13) 26.0353 calculate D2E/DX2 analytically ! ! D66 D(9,10,18,15) -72.6292 calculate D2E/DX2 analytically ! ! D67 D(4,12,13,18) -101.4852 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,18) 24.0814 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,18) 142.7935 calculate D2E/DX2 analytically ! ! D70 D(12,13,18,10) -26.035 calculate D2E/DX2 analytically ! ! D71 D(12,13,18,15) 72.6295 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,10) -148.6619 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,13) 148.662 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,10) -27.6419 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,13) -90.318 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,10) 90.3183 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,13) 27.6422 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.4393 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.3771 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0571 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4388 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3777 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0576 calculate D2E/DX2 analytically ! ! D84 D(4,16,17,1) 0.0 calculate D2E/DX2 analytically ! ! D85 D(4,16,17,20) 101.1747 calculate D2E/DX2 analytically ! ! D86 D(4,16,17,22) -115.147 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,1) -101.1739 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0008 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6791 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,1) 115.1478 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6775 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0007 calculate D2E/DX2 analytically ! ! D93 D(4,16,23,15) 109.4447 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6576 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4477 calculate D2E/DX2 analytically ! ! D96 D(1,17,22,15) -109.4453 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6564 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4463 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 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400940 1.407755 0.000000 4 C 2.729058 2.400941 1.386604 0.000000 5 H 1.089070 2.140843 3.386191 3.811763 0.000000 6 H 2.151540 1.088299 2.165176 3.379521 2.468875 7 H 3.379519 2.165176 1.088299 2.151541 4.273639 8 H 3.811763 3.386190 2.140841 1.089071 4.889402 9 C 1.515120 2.516948 2.920370 2.558893 2.214521 10 H 2.145588 3.382382 3.843536 3.326173 2.487411 11 H 2.124787 2.988850 3.485439 3.278318 2.574138 12 C 2.558899 2.920375 2.516954 1.515120 3.538739 13 H 3.326171 3.843534 3.382382 2.145586 4.214352 14 H 3.278335 3.485460 2.988874 2.124795 4.218151 15 C 3.863281 4.709740 4.709738 3.863281 4.285104 16 C 3.025451 3.200275 2.878553 2.315623 3.766480 17 C 2.315624 2.878558 3.200275 3.025455 2.719179 18 H 3.924133 4.901005 4.901003 3.924130 4.367434 19 H 3.705237 3.489179 2.896305 2.527795 4.480011 20 H 2.527810 2.896325 3.489188 3.705247 2.630951 21 H 4.879089 5.723521 5.723519 4.879090 5.194422 22 O 3.029206 3.987411 4.373948 3.929581 3.185582 23 O 3.929582 4.373951 3.987410 3.029211 4.623125 6 7 8 9 10 6 H 0.000000 7 H 2.488781 0.000000 8 H 4.273638 2.468870 0.000000 9 C 3.490445 4.007639 3.538737 0.000000 10 H 4.285441 4.925052 4.214358 1.095546 0.000000 11 H 3.844739 4.523933 4.218140 1.098887 1.748736 12 C 4.007643 3.490450 2.214524 1.558178 2.211004 13 H 4.925050 4.285441 2.487415 2.211004 2.367071 14 H 4.523953 3.844765 2.574148 2.183154 2.909298 15 C 5.547490 5.547484 4.285104 3.438125 2.832703 16 C 3.956627 3.492475 2.719173 3.205902 3.328167 17 C 3.492485 3.956622 3.766479 2.848365 2.790757 18 H 5.836651 5.836646 4.367431 3.093315 2.350451 19 H 4.092020 3.170438 2.630927 4.061172 4.335816 20 H 3.170465 4.092022 4.480013 3.507555 3.526157 21 H 6.499553 6.499546 5.194421 4.506529 3.809172 22 O 4.656133 5.233869 4.623122 3.083220 2.507458 23 O 5.233874 4.656126 3.185584 3.617131 3.423718 11 12 13 14 15 11 H 0.000000 12 C 2.183152 0.000000 13 H 2.909307 1.095545 0.000000 14 H 2.283825 1.098887 1.748730 0.000000 15 C 4.434591 3.438121 2.832688 4.434578 0.000000 16 C 4.284924 2.848360 2.790742 3.897160 2.263099 17 C 3.897163 3.205905 3.328157 4.284930 2.263099 18 H 3.936957 3.093309 2.350435 3.936938 1.098667 19 H 5.091221 3.507540 3.526135 4.447343 3.209005 20 H 4.447356 4.061184 4.335811 5.091240 3.209000 21 H 5.474639 4.506525 3.809157 5.474625 1.098001 22 O 4.072414 3.617123 3.423698 4.672025 1.424433 23 O 4.672037 3.083225 2.507454 4.072413 1.424435 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 2.942365 2.942368 0.000000 19 H 1.077272 2.212788 3.937478 0.000000 20 H 2.212785 1.077271 3.937480 2.689218 0.000000 21 H 3.065416 3.065415 1.800061 3.850489 3.850480 22 O 2.264864 1.392899 2.073833 3.241711 2.081975 23 O 1.392895 2.264860 2.073837 2.081971 3.241700 21 22 23 21 H 0.000000 22 O 2.072090 0.000000 23 O 2.072089 2.295850 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 -1.194047 -1.364529 0.078232 2 6 0 -2.109647 -0.703875 -0.726679 3 6 0 -2.109644 0.703880 -0.726678 4 6 0 -1.194047 1.364529 0.078242 5 1 0 -1.088665 -2.444701 -0.012305 6 1 0 -2.649317 -1.244386 -1.501920 7 1 0 -2.649307 1.244395 -1.501921 8 1 0 -1.088662 2.444701 -0.012299 9 6 0 -0.792326 -0.779091 1.416691 10 1 0 0.181070 -1.183542 1.715255 11 1 0 -1.507545 -1.141913 2.167940 12 6 0 -0.792320 0.779087 1.416697 13 1 0 0.181082 1.183529 1.715251 14 1 0 -1.507520 1.141912 2.167962 15 6 0 2.404167 -0.000002 0.418614 16 6 0 0.758509 0.694611 -0.970969 17 6 0 0.758511 -0.694607 -0.970975 18 1 0 2.200161 -0.000001 1.498174 19 1 0 0.506227 1.344616 -1.792164 20 1 0 0.506242 -1.344602 -1.792181 21 1 0 3.487554 -0.000002 0.240065 22 8 0 1.815857 -1.147926 -0.185679 23 8 0 1.815861 1.147924 -0.185685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127368 0.9486746 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.256421834780 -2.578586281630 0.147837170055 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 -2.256421834780 -2.578586281630 0.147837170055 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 -2.256421834780 -2.578586281630 0.147837170055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.256421834780 -2.578586281630 0.147837170055 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986655074794 -1.330131142978 -1.373224181292 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.986655074794 -1.330131142978 -1.373224181292 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.986655074794 -1.330131142978 -1.373224181292 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986655074794 -1.330131142978 -1.373224181292 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.986649390155 1.330140269222 -1.373222291566 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 -3.986649390155 1.330140269222 -1.373222291566 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 -3.986649390155 1.330140269222 -1.373222291566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.986649390155 1.330140269222 -1.373222291566 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.256421804807 2.578585939131 0.147856067316 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.256421804807 2.578585939131 0.147856067316 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.256421804807 2.578585939131 0.147856067316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.256421804807 2.578585939131 0.147856067316 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -2.057278727308 -4.619815539198 -0.023252964838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -2.057278727308 -4.619815539198 -0.023252964838 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006483582865 -2.351548898863 -2.838217358276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006483582865 -2.351548898863 -2.838217358276 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -5.006464658270 2.351565595866 -2.838219248003 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 -5.006464658270 2.351565595866 -2.838219248003 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.057273004429 4.619815194385 -0.023241626481 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 -2.057273004429 4.619815194385 -0.023241626481 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.497279156521 -1.472268798257 2.677158120151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.497279156521 -1.472268798257 2.677158120151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.497279156521 -1.472268798257 2.677158120151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.497279156521 -1.472268798257 2.677158120151 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.342172697883 -2.236570433120 3.241362313290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.342172697883 -2.236570433120 3.241362313290 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.848847195543 -2.157903005388 4.096812987755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.848847195543 -2.157903005388 4.096812987755 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497267801051 1.472260888030 2.677169458508 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 C12 Shell 34 SP 3 bf 89 - 92 -1.497267801051 1.472260888030 2.677169458508 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 C12 Shell 35 SP 1 bf 93 - 96 -1.497267801051 1.472260888030 2.677169458508 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497267801051 1.472260888030 2.677169458508 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.342195400594 2.236545493976 3.241354754385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.342195400594 2.236545493976 3.241354754385 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.848799927306 2.157900780049 4.096854561730 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 -2.848799927306 2.157900780049 4.096854561730 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.543217207721 -0.000003990221 0.791065930619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.543217207721 -0.000003990221 0.791065930619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.543217207721 -0.000003990221 0.791065930619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.543217207721 -0.000003990221 0.791065930619 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433374286958 1.312624366196 -1.834865378295 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.433374286958 1.312624366196 -1.834865378295 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.433374286958 1.312624366196 -1.834865378295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433374286958 1.312624366196 -1.834865378295 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.433378051152 -1.312617192680 -1.834876716651 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.433378051152 -1.312617192680 -1.834876716651 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.433378051152 -1.312617192680 -1.834876716651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.433378051152 -1.312617192680 -1.834876716651 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.157701738256 -0.000002098254 2.831138674637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.157701738256 -0.000002098254 2.831138674637 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956630405840 2.540955803973 -3.386699029990 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.956630405840 2.540955803973 -3.386699029990 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.956658722197 -2.540929727654 -3.386731155334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.956658722197 -2.540929727654 -3.386731155334 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.590521933650 -0.000004002120 0.453657219318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.590521933650 -0.000004002120 0.453657219318 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.431472413876 -2.169265965126 -0.350882343401 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.431472413876 -2.169265965126 -0.350882343401 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.431472413876 -2.169265965126 -0.350882343401 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.431472413876 -2.169265965126 -0.350882343401 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.431479997995 2.169261777060 -0.350893681758 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.431479997995 2.169261777060 -0.350893681758 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.431479997995 2.169261777060 -0.350893681758 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.431479997995 2.169261777060 -0.350893681758 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5327694378 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\Transition States\Ex 2\exo\B3-TS-BERNY-3-popgfullprint.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=164757868. 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=0.11D-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= 1.04D-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= 6.75D-13 9.62D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 2 2S 0.00012 -0.00008 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 -0.00103 0.00051 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0.00000 -0.19537 0.89096 -0.00005 113 3PX -0.36923 0.00000 0.56872 -0.79375 0.00002 114 3PY 0.00000 -0.07224 0.00000 0.00000 -0.03455 115 3PZ 0.29269 -0.00001 -0.40664 -0.46895 0.00002 116 4XX -0.07063 0.00000 0.01264 -0.36991 0.00001 117 4YY 0.05362 0.00000 0.04648 0.32826 -0.00002 118 4ZZ 0.04967 0.00000 -0.10228 0.04574 0.00001 119 4XY 0.00000 0.05181 0.00000 0.00002 0.49481 120 4XZ -0.07247 0.00001 0.17935 0.59099 -0.00002 121 4YZ 0.00000 0.11396 -0.00001 -0.00001 -0.43040 122 16 C 1S 0.00261 -0.00050 0.00369 0.02931 0.00928 123 2S 0.02985 -0.33170 0.22687 0.49923 0.01211 124 2PX -0.07174 0.14979 -0.01854 0.01351 -0.02884 125 2PY 0.00543 0.00771 -0.11549 -0.20729 0.07008 126 2PZ -0.04592 -0.02246 0.03366 0.07229 -0.00178 127 3S -0.18268 1.23162 -0.07135 -0.52683 -0.67416 128 3PX 0.23754 -0.15640 -0.08307 -0.35576 -0.19344 129 3PY -0.15427 -0.12908 0.30694 0.47192 0.42224 130 3PZ 0.20147 0.63353 -0.20153 -0.40975 -0.26860 131 4XX 0.01384 0.06108 0.04940 -0.15259 0.09895 132 4YY 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-0.34122 152 18 H 1S -0.18773 0.00000 0.31863 0.05146 -0.00001 153 2S -0.11891 0.00000 0.06772 0.04146 0.00000 154 19 H 1S 0.09725 0.04064 -0.07789 -0.13462 -0.14462 155 2S 0.15449 0.04302 -0.09100 -0.18516 -0.08796 156 20 H 1S 0.09724 -0.04066 -0.07788 -0.13461 0.14463 157 2S 0.15449 -0.04304 -0.09099 -0.18514 0.08797 158 21 H 1S 0.11013 0.00000 -0.08791 0.37343 -0.00001 159 2S 0.14949 -0.00001 -0.26595 0.05159 0.00000 160 22 O 1S 0.00837 0.00358 -0.00122 0.01025 0.00639 161 2S 0.02708 -0.40723 -0.09732 -0.16446 0.09720 162 2PX 0.02097 0.12333 0.01861 -0.10024 -0.04286 163 2PY 0.00422 -0.11674 -0.03744 -0.13018 0.01726 164 2PZ 0.04380 0.05931 -0.05911 -0.07375 0.06367 165 3S -0.25955 0.82589 0.30499 0.11127 -0.36393 166 3PX 0.03706 -0.33793 -0.15682 -0.05132 0.24591 167 3PY -0.11350 0.20457 0.14622 0.09959 -0.13458 168 3PZ -0.12565 -0.09406 0.17311 -0.12494 -0.17425 169 4XX 0.13461 -0.00352 -0.09101 -0.21689 0.11202 170 4YY 0.02516 -0.08759 -0.06105 0.01724 0.00470 171 4ZZ -0.12146 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0.00000 -0.00516 183 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.26577 167 3PY 0.00000 0.26979 168 3PZ 0.00000 0.00000 0.30851 169 4XX 0.00000 0.00000 0.00000 0.00104 170 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00162 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64790 178 2PY 0.00000 0.00000 0.66561 179 2PZ 0.00000 0.00000 0.00000 0.71653 180 3S 0.45245 0.00000 0.00000 0.00000 0.75617 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21181 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23212 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26577 182 3PY 0.00000 0.26979 183 3PZ 0.00000 0.00000 0.30851 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61236 4 2PY 0.72535 5 2PZ 0.68244 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 1.99191 17 2S 0.70501 18 2PX 0.64895 19 2PY 0.74795 20 2PZ 0.68315 21 3S 0.50002 22 3PX 0.32197 23 3PY 0.20203 24 3PZ 0.30110 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99191 32 2S 0.70501 33 2PX 0.64895 34 2PY 0.74795 35 2PZ 0.68315 36 3S 0.50002 37 3PX 0.32197 38 3PY 0.20203 39 3PZ 0.30109 40 4XX -0.01176 41 4YY 0.00155 42 4ZZ -0.00528 43 4XY 0.00869 44 4XZ 0.00540 45 4YZ 0.00997 46 4 C 1S 1.99262 47 2S 0.70383 48 2PX 0.61236 49 2PY 0.72535 50 2PZ 0.68244 51 3S 0.59619 52 3PX 0.32768 53 3PY 0.24311 54 3PZ 0.25795 55 4XX -0.01515 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00662 60 4YZ 0.00631 61 5 H 1S 0.53359 62 2S 0.34361 63 6 H 1S 0.53307 64 2S 0.35110 65 7 H 1S 0.53307 66 2S 0.35110 67 8 H 1S 0.53359 68 2S 0.34361 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72499 72 2PY 0.68460 73 2PZ 0.69614 74 3S 0.58934 75 3PX 0.33283 76 3PY 0.27010 77 3PZ 0.28727 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 H 1S 0.53199 85 2S 0.32147 86 11 H 1S 0.52953 87 2S 0.32409 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72499 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58934 94 3PX 0.33283 95 3PY 0.27010 96 3PZ 0.28727 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00969 102 4YZ 0.00762 103 13 H 1S 0.53199 104 2S 0.32147 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73000 110 2PY 0.53059 111 2PZ 0.72494 112 3S 0.45533 113 3PX 0.24763 114 3PY 0.09849 115 3PZ 0.23702 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01769 120 4XZ 0.00681 121 4YZ 0.01936 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59317 125 2PY 0.75709 126 2PZ 0.65429 127 3S 0.49498 128 3PX 0.25386 129 3PY 0.17399 130 3PZ 0.26762 131 4XX -0.00743 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59317 140 2PY 0.75709 141 2PZ 0.65429 142 3S 0.49498 143 3PX 0.25387 144 3PY 0.17399 145 3PZ 0.26761 146 4XX -0.00743 147 4YY 0.00527 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54161 153 2S 0.31783 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52970 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30934 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96356 164 2PZ 1.01237 165 3S 1.00625 166 3PX 0.52121 167 3PY 0.55960 168 3PZ 0.56879 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00766 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93696 178 2PY 0.96356 179 2PZ 1.01237 180 3S 1.00625 181 3PX 0.52121 182 3PY 0.55960 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999266 0.553421 -0.043943 -0.022710 0.361914 -0.052127 2 C 0.553421 4.906231 0.509926 -0.043943 -0.042416 0.367130 3 C -0.043943 0.509926 4.906229 0.553422 0.007379 -0.051751 4 C -0.022710 -0.043943 0.553422 4.999267 0.000137 0.006077 5 H 0.361914 -0.042416 0.007379 0.000137 0.613633 -0.007995 6 H -0.052127 0.367130 -0.051751 0.006077 -0.007995 0.624220 7 H 0.006077 -0.051751 0.367131 -0.052127 -0.000145 -0.007408 8 H 0.000137 0.007379 -0.042416 0.361913 -0.000004 -0.000145 9 C 0.374477 -0.023519 -0.031231 -0.033023 -0.051200 0.005698 10 H -0.033816 0.003493 0.001074 0.001389 -0.000666 -0.000199 11 H -0.039435 -0.005863 0.001688 0.002384 -0.000656 -0.000050 12 C -0.033023 -0.031230 -0.023519 0.374477 0.005215 -0.000156 13 H 0.001388 0.001074 0.003493 -0.033816 -0.000156 0.000017 14 H 0.002384 0.001688 -0.005863 -0.039434 -0.000112 -0.000001 15 C 0.000261 -0.000126 -0.000126 0.000261 -0.000038 0.000000 16 C -0.006324 -0.022835 -0.016895 0.109655 0.001100 -0.000074 17 C 0.109656 -0.016895 -0.022834 -0.006324 -0.008902 0.000631 18 H 0.000714 -0.000062 -0.000062 0.000714 0.000009 0.000000 19 H 0.001041 0.002106 -0.004214 -0.018627 -0.000034 0.000020 20 H -0.018627 -0.004214 0.002106 0.001041 -0.000380 0.000298 21 H -0.000074 0.000006 0.000006 -0.000074 0.000000 0.000000 22 O -0.010796 0.000580 0.000474 -0.000388 0.000523 -0.000014 23 O -0.000388 0.000474 0.000580 -0.010796 -0.000011 0.000001 7 8 9 10 11 12 1 C 0.006077 0.000137 0.374477 -0.033816 -0.039435 -0.033023 2 C -0.051751 0.007379 -0.023519 0.003493 -0.005863 -0.031230 3 C 0.367131 -0.042416 -0.031231 0.001074 0.001688 -0.023519 4 C -0.052127 0.361913 -0.033023 0.001389 0.002384 0.374477 5 H -0.000145 -0.000004 -0.051200 -0.000666 -0.000656 0.005215 6 H -0.007408 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 7 H 0.624219 -0.007995 -0.000156 0.000017 -0.000001 0.005698 8 H -0.007995 0.613634 0.005215 -0.000156 -0.000112 -0.051200 9 C -0.000156 0.005215 5.060585 0.352747 0.375820 0.333678 10 H 0.000017 -0.000156 0.352747 0.605942 -0.042568 -0.027675 11 H -0.000001 -0.000112 0.375820 -0.042568 0.602096 -0.034061 12 C 0.005698 -0.051200 0.333678 -0.027675 -0.034061 5.060583 13 H -0.000199 -0.000666 -0.027674 -0.012411 0.004405 0.352747 14 H -0.000050 -0.000656 -0.034061 0.004405 -0.012447 0.375820 15 C 0.000000 -0.000038 -0.000447 -0.000292 -0.000014 -0.000447 16 C 0.000631 -0.008902 -0.014421 0.000553 0.000341 -0.004120 17 C -0.000074 0.001100 -0.004120 -0.010508 0.002064 -0.014420 18 H 0.000000 0.000009 0.000522 -0.001803 0.000088 0.000522 19 H 0.000298 -0.000380 0.000286 -0.000050 0.000003 0.000461 20 H 0.000020 -0.000034 0.000461 0.000522 -0.000059 0.000286 21 H 0.000000 0.000000 0.000065 0.000259 -0.000002 0.000065 22 O 0.000001 -0.000011 -0.004498 0.013080 0.000029 0.000320 23 O -0.000014 0.000523 0.000320 0.000124 -0.000028 -0.004498 13 14 15 16 17 18 1 C 0.001388 0.002384 0.000261 -0.006324 0.109656 0.000714 2 C 0.001074 0.001688 -0.000126 -0.022835 -0.016895 -0.000062 3 C 0.003493 -0.005863 -0.000126 -0.016895 -0.022834 -0.000062 4 C -0.033816 -0.039434 0.000261 0.109655 -0.006324 0.000714 5 H -0.000156 -0.000112 -0.000038 0.001100 -0.008902 0.000009 6 H 0.000017 -0.000001 0.000000 -0.000074 0.000631 0.000000 7 H -0.000199 -0.000050 0.000000 0.000631 -0.000074 0.000000 8 H -0.000666 -0.000656 -0.000038 -0.008902 0.001100 0.000009 9 C -0.027674 -0.034061 -0.000447 -0.014421 -0.004120 0.000522 10 H -0.012411 0.004405 -0.000292 0.000553 -0.010508 -0.001803 11 H 0.004405 -0.012447 -0.000014 0.000341 0.002064 0.000088 12 C 0.352747 0.375820 -0.000447 -0.004120 -0.014420 0.000522 13 H 0.605943 -0.042569 -0.000292 -0.010508 0.000553 -0.001803 14 H -0.042569 0.602095 -0.000014 0.002064 0.000341 0.000088 15 C -0.000292 -0.000014 4.669057 -0.058175 -0.058176 0.360626 16 C -0.010508 0.002064 -0.058175 4.923716 0.490226 0.004887 17 C 0.000553 0.000341 -0.058176 0.490226 4.923718 0.004887 18 H -0.001803 0.000088 0.360626 0.004887 0.004887 0.665516 19 H 0.000522 -0.000059 0.005649 0.381030 -0.042178 -0.000394 20 H -0.000050 0.000003 0.005649 -0.042179 0.381030 -0.000394 21 H 0.000259 -0.000002 0.366220 0.003982 0.003982 -0.072755 22 O 0.000124 -0.000028 0.255654 -0.039175 0.230645 -0.050938 23 O 0.013081 0.000029 0.255654 0.230646 -0.039176 -0.050937 19 20 21 22 23 1 C 0.001041 -0.018627 -0.000074 -0.010796 -0.000388 2 C 0.002106 -0.004214 0.000006 0.000580 0.000474 3 C -0.004214 0.002106 0.000006 0.000474 0.000580 4 C -0.018627 0.001041 -0.000074 -0.000388 -0.010796 5 H -0.000034 -0.000380 0.000000 0.000523 -0.000011 6 H 0.000020 0.000298 0.000000 -0.000014 0.000001 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H -0.000380 -0.000034 0.000000 -0.000011 0.000523 9 C 0.000286 0.000461 0.000065 -0.004498 0.000320 10 H -0.000050 0.000522 0.000259 0.013080 0.000124 11 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 12 C 0.000461 0.000286 0.000065 0.000320 -0.004498 13 H 0.000522 -0.000050 0.000259 0.000124 0.013081 14 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 15 C 0.005649 0.005649 0.366220 0.255654 0.255654 16 C 0.381030 -0.042179 0.003982 -0.039175 0.230646 17 C -0.042178 0.381030 0.003982 0.230645 -0.039176 18 H -0.000394 -0.000394 -0.072755 -0.050938 -0.050937 19 H 0.540699 -0.000191 0.000081 0.002500 -0.036733 20 H -0.000191 0.540699 0.000081 -0.036733 0.002500 21 H 0.000081 0.000081 0.618322 -0.035476 -0.035476 22 O 0.002500 -0.036733 -0.035476 8.190567 -0.042484 23 O -0.036733 0.002500 -0.035476 -0.042484 8.190565 Mulliken charges: 1 1 C -0.149470 2 C -0.110654 3 C -0.110653 4 C -0.149472 5 H 0.122804 6 H 0.115826 7 H 0.115827 8 H 0.122804 9 C -0.285524 10 H 0.146539 11 H 0.146378 12 C -0.285525 13 H 0.146540 14 H 0.146377 15 C 0.199154 16 C 0.074775 17 C 0.074773 18 H 0.140562 19 H 0.168164 20 H 0.168163 21 H 0.150528 22 O -0.473958 23 O -0.473957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026666 2 C 0.005172 3 C 0.005173 4 C -0.026668 9 C 0.007393 12 C 0.007392 15 C 0.490243 16 C 0.242938 17 C 0.242937 22 O -0.473958 23 O -0.473957 APT charges: 1 1 C 0.123516 2 C -0.099191 3 C -0.099187 4 C 0.123511 5 H -0.027091 6 H 0.001911 7 H 0.001912 8 H -0.027091 9 C 0.068940 10 H -0.021293 11 H -0.041894 12 C 0.068942 13 H -0.021293 14 H -0.041895 15 C 0.788458 16 C 0.345739 17 C 0.345734 18 H -0.070692 19 H 0.008165 20 H 0.008165 21 H -0.078370 22 O -0.678495 23 O -0.678500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096425 2 C -0.097279 3 C -0.097275 4 C 0.096419 9 C 0.005753 12 C 0.005754 15 C 0.639396 16 C 0.353904 17 C 0.353898 22 O -0.678495 23 O -0.678500 Electronic spatial extent (au): = 1462.8832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3333 YYY= 0.0000 ZZZ= -4.5892 XYY= -4.5858 XXY= -0.0001 XXZ= 2.3227 XZZ= 4.2931 YZZ= 0.0000 YYZ= -4.6296 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3596 YYYY= -454.0214 ZZZZ= -400.8055 XXXY= 0.0000 XXXZ= 25.2431 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= -1.4207 ZZZY= 0.0002 XXYY= -270.3083 XXZZ= -230.4606 YYZZ= -137.0168 XXYZ= -0.0001 YYXZ= 2.4751 ZZXY= -0.0002 N-N= 6.505327694378D+02 E-N=-2.466034095664D+03 KE= 4.958567224376D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180191 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473750 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756567 20 O -0.603988 1.457180 21 O -0.584675 1.408521 22 O -0.532373 1.336097 23 O -0.511536 1.178834 24 O -0.494177 0.996016 25 O -0.470195 1.352495 26 O -0.446713 1.573906 27 O -0.443552 1.142782 28 O -0.441051 1.573979 29 O -0.405579 1.357444 30 O -0.397902 1.212978 31 O -0.389633 1.719194 32 O -0.384146 1.292269 33 O -0.373286 1.574913 34 O -0.355257 2.366917 35 O -0.348815 1.413640 36 O -0.328580 1.796848 37 O -0.319424 1.470109 38 O -0.317078 1.391307 39 O -0.286258 1.368465 40 O -0.198004 1.279520 41 O -0.185597 1.798745 42 V -0.006986 1.479529 43 V 0.010187 1.673707 44 V 0.083784 0.940030 45 V 0.112324 0.984454 46 V 0.119131 1.770406 47 V 0.122473 1.842689 48 V 0.123160 1.000007 49 V 0.135170 1.073443 50 V 0.144245 1.535423 51 V 0.145259 1.041206 52 V 0.163939 1.653318 53 V 0.171443 1.388444 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197768 2.353250 57 V 0.203002 1.219673 58 V 0.228869 1.314629 59 V 0.236120 1.143556 60 V 0.242717 1.412507 61 V 0.249117 1.439815 62 V 0.304390 1.683469 63 V 0.313627 1.479594 64 V 0.326618 1.752226 65 V 0.370135 2.525699 66 V 0.432161 1.929596 67 V 0.473979 1.814284 68 V 0.477974 1.842653 69 V 0.491399 1.616002 70 V 0.508302 2.036337 71 V 0.523168 2.095560 72 V 0.546530 2.522657 73 V 0.547873 1.755778 74 V 0.548669 2.108149 75 V 0.568904 2.371509 76 V 0.579347 2.171884 77 V 0.607436 2.323841 78 V 0.613355 1.950980 79 V 0.618228 1.942450 80 V 0.636306 2.358893 81 V 0.663090 2.521670 82 V 0.678634 2.532031 83 V 0.712831 2.399499 84 V 0.722928 2.418495 85 V 0.740943 2.512539 86 V 0.751900 2.579600 87 V 0.775360 2.174407 88 V 0.795752 2.393725 89 V 0.798774 2.614825 90 V 0.810696 2.533182 91 V 0.828476 2.500807 92 V 0.842088 2.285699 93 V 0.854433 2.766060 94 V 0.864506 2.706421 95 V 0.880608 2.597122 96 V 0.884454 2.489092 97 V 0.885198 2.710975 98 V 0.887090 2.868348 99 V 0.898055 2.577260 100 V 0.913839 2.700583 101 V 0.937169 2.656013 102 V 0.940299 2.589384 103 V 0.951231 2.714964 104 V 1.007937 2.256275 105 V 1.014394 2.336096 106 V 1.022961 2.836238 107 V 1.027238 2.465147 108 V 1.092085 3.076106 109 V 1.099201 2.654242 110 V 1.114147 2.823437 111 V 1.149211 2.615997 112 V 1.151853 2.999966 113 V 1.189445 2.470873 114 V 1.204049 2.548117 115 V 1.251270 2.394748 116 V 1.264398 2.522638 117 V 1.367270 2.620173 118 V 1.370442 2.851782 119 V 1.398334 2.557571 120 V 1.427079 2.655347 121 V 1.432160 2.569734 122 V 1.438591 2.643685 123 V 1.475740 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731796 126 V 1.585282 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867817 129 V 1.720437 2.847523 130 V 1.723417 2.956246 131 V 1.758456 2.890049 132 V 1.770893 3.084046 133 V 1.794192 3.089686 134 V 1.860012 3.080351 135 V 1.877775 3.223077 136 V 1.885339 3.369063 137 V 1.908418 3.243894 138 V 1.935611 3.247699 139 V 1.958246 3.419527 140 V 1.976516 3.549590 141 V 1.978374 3.699246 142 V 1.981021 3.551730 143 V 2.000540 3.502524 144 V 2.019371 3.666304 145 V 2.041581 3.521367 146 V 2.088895 3.490920 147 V 2.120235 3.689742 148 V 2.140819 3.517845 149 V 2.160227 3.640701 150 V 2.230106 3.505943 151 V 2.254876 3.549621 152 V 2.262029 3.557643 153 V 2.279880 3.600170 154 V 2.291941 3.680048 155 V 2.309598 3.817647 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401510 3.844977 159 V 2.434366 3.875128 160 V 2.448093 3.771407 161 V 2.451438 3.854169 162 V 2.484078 3.927510 163 V 2.522270 3.909306 164 V 2.545385 4.007288 165 V 2.598902 4.362551 166 V 2.627404 4.427865 167 V 2.645179 4.262195 168 V 2.675689 4.223213 169 V 2.692960 4.304457 170 V 2.694418 4.369072 171 V 2.736156 4.291620 172 V 2.765935 4.303070 173 V 2.803888 4.577624 174 V 2.866864 4.485897 175 V 2.879939 4.651899 176 V 2.944566 4.768117 177 V 3.105772 4.916569 178 V 3.131193 4.838745 179 V 4.006240 10.862525 180 V 4.105767 10.794568 181 V 4.127666 10.147708 182 V 4.252017 10.394695 183 V 4.268091 10.250126 184 V 4.362063 10.479352 185 V 4.370177 10.258837 186 V 4.448571 10.340541 187 V 4.489348 10.367746 188 V 4.649656 10.705343 189 V 4.874516 11.552589 Total kinetic energy from orbitals= 4.958567224376D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.010 0.000 180.117 8.212 0.000 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8164 -6.6055 -0.0010 -0.0009 0.0003 1.2737 Low frequencies --- 12.4790 98.5176 123.2265 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6101788 5.1133967 9.0147742 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 -- -528.8163 98.5128 123.2229 Red. masses -- 6.9480 4.2689 2.4719 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.0999 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 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 3 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 4 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 5 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 6 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 7 1 -0.16 0.01 0.14 0.14 0.17 0.03 0.03 0.00 0.01 8 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 9 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 10 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 11 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 12 6 0.00 0.00 0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 13 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 14 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 15 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 0.30 0.00 -0.67 0.00 0.06 19 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 20 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 22 8 -0.03 0.02 -0.03 0.03 0.08 0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1333 173.0468 200.0791 Red. masses -- 4.5136 4.0378 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4447 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 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 3 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 4 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 5 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 6 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 7 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 8 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 9 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 10 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 11 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 12 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 13 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 15 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 19 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 20 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.2514 278.3654 369.6540 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 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 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 4 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 5 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 6 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 7 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 8 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 9 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 11 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 12 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 14 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8315 539.4776 592.9179 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5676 0.8391 0.0387 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 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 3 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 4 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.03 -0.01 5 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 6 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 7 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 8 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 9 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 10 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 11 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 12 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 13 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 14 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 19 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 20 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 21 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6400 707.3923 745.7564 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.6009 1.8727 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 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 3 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 4 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 5 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 6 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 7 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 8 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 9 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 10 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 11 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 12 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 13 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 14 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 18 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 19 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 20 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 21 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8930 811.9928 834.9182 Red. masses -- 1.2027 1.8121 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7263 0.0033 19.2701 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 -0.03 0.00 0.03 0.10 0.04 -0.02 -0.06 -0.01 0.00 3 6 -0.03 0.00 0.03 -0.10 0.04 0.02 0.06 -0.01 0.00 4 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 5 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 6 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 7 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 8 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 9 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 10 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 11 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 12 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 13 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 14 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 17 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 18 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 20 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 23 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1772 855.6439 875.8244 Red. masses -- 2.2463 1.4311 3.2618 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3582 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 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 3 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 4 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 5 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 6 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 7 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 8 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 9 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 10 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 11 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 12 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 13 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 14 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8030 948.6874 961.8722 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6110 48.4151 1.5864 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 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 3 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 4 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 5 1 0.05 -0.11 -0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 6 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 7 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 8 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 9 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 10 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 11 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 12 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 13 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 19 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4938 1007.0725 1012.0952 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0623 IR Inten -- 12.9744 19.6628 7.3890 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 -0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 3 6 0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 4 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 5 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 6 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 7 1 -0.51 0.13 0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 8 1 0.13 -0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 9 6 0.02 0.04 -0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 10 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 11 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 12 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 13 1 0.02 0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 14 1 0.06 0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 15 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 17 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 18 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 19 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 20 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 21 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 22 8 0.00 -0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 23 8 0.00 -0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2365 1053.6313 1071.1454 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1890 5.9470 96.9598 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 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 3 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 4 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 5 1 0.15 -0.17 0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 6 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 7 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 8 1 0.15 0.17 0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 9 6 0.03 0.15 0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 10 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 11 1 0.03 0.17 0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 12 6 0.03 -0.15 0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 13 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 14 1 0.03 -0.17 0.06 0.25 0.05 0.38 0.00 -0.12 0.05 15 6 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 16 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 17 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 18 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 19 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.16 20 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 21 1 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 22 8 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.00 0.06 23 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.3079 1111.4543 1158.1902 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6400 0.6255 6.9893 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 0.01 0.04 0.10 0.03 0.00 0.00 0.00 3 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 4 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 5 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 6 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 7 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 8 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 9 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 10 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 11 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 12 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 13 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 14 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 15 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 17 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 18 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 19 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 20 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 21 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 22 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5445 1184.7837 1206.1984 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0053 0.0018 208.2625 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 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 3 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.01 0.00 4 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 5 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 6 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 7 1 0.17 0.38 0.15 0.16 0.36 0.15 0.10 0.23 0.09 8 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 9 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 10 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 11 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 12 6 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 13 1 0.06 -0.28 0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 14 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 15 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 19 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 0.31 0.18 20 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 0.18 21 1 -0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 0.09 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.1112 1236.3026 1298.8959 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.3005 3.1957 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 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 5 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 6 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 7 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 8 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 10 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 11 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 12 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 13 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 14 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 15 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 17 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 18 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 19 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 20 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2815 1318.7102 1371.3556 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8591 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 -0.05 0.05 -0.02 0.04 -0.02 3 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.04 0.02 4 6 0.00 0.00 0.00 -0.05 0.02 -0.10 0.02 0.01 0.03 5 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.17 0.01 0.28 6 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.11 -0.24 0.09 7 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.11 -0.24 -0.09 8 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.17 0.01 -0.28 9 6 0.00 0.00 -0.01 0.01 0.12 0.08 -0.02 -0.08 -0.06 10 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 0.06 0.36 0.27 11 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 0.08 0.24 0.18 12 6 0.00 0.00 0.01 0.01 -0.12 0.08 0.02 -0.08 0.06 13 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 -0.06 0.36 -0.27 14 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 -0.08 0.24 -0.18 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 22 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4391 1453.8242 1464.5520 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0527 4.2216 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 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 3 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 4 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 5 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 6 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 7 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 8 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 9 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 10 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 11 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 12 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 13 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 14 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 15 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 19 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 20 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 21 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8120 1521.1432 1540.2812 Red. masses -- 1.9114 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0304 1.3326 6.2117 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 0.02 0.11 0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 3 6 0.02 -0.11 0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 4 6 -0.09 0.00 -0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 5 1 0.30 0.00 0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 6 1 0.20 -0.23 0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 7 1 0.20 0.23 0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 8 1 0.30 0.00 0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 9 6 0.01 -0.03 0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 10 1 0.01 0.09 0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 11 1 0.06 0.05 0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 12 6 0.01 0.03 0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 13 1 0.01 -0.09 0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 14 1 0.06 -0.05 0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 15 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 19 1 -0.11 -0.04 -0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 20 1 -0.11 0.04 -0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 21 1 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5856 1583.0542 1601.7107 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2867 1.6183 5.5133 IR Inten -- 8.0790 7.1284 1.9660 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 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 4 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 5 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 6 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 7 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 8 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 9 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 10 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 11 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 12 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 13 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 14 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 15 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 19 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 20 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 21 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4169 3020.9159 3036.3403 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5758 106.7334 72.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 10 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 11 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 12 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 13 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 14 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1824 3069.1236 3087.3930 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4597 7.6580 35.9264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.02 0.00 10 1 0.06 -0.02 0.02 0.62 -0.25 0.18 0.60 -0.24 0.18 11 1 0.00 0.00 0.00 0.07 0.04 -0.08 0.12 0.07 -0.14 12 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 13 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 0.60 0.24 0.18 14 1 0.00 0.00 0.00 -0.07 0.04 0.08 0.12 -0.07 -0.14 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4884 3159.2487 3171.8831 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9233 5.7959 49.5580 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 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 4 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 5 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 6 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 7 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 8 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8084 3290.8972 3307.6363 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7704 0.0858 1.5884 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 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 0.02 -0.04 0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 0.02 0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.18 -0.43 0.53 -0.18 0.43 -0.53 20 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.18 -0.43 -0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854871782.043731902.38179 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00000 Z -0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69893 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.29 194.43 248.98 287.87 (Kelvin) 351.42 400.51 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.73 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.38 4346.42 4368.61 4404.35 4415.78 4442.06 4537.16 4545.45 4563.63 4583.66 4734.86 4758.94 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 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 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 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 0.429883D-73 -73.366650 -168.932954 Total V=0 0.690525D+16 15.839180 36.471059 Vib (Bot) 0.910194D-87 -87.040866 -200.419000 Vib (Bot) 1 0.208385D+01 0.318867 0.734219 Vib (Bot) 2 0.165718D+01 0.219371 0.505120 Vib (Bot) 3 0.150665D+01 0.178011 0.409886 Vib (Bot) 4 0.116341D+01 0.065732 0.151354 Vib (Bot) 5 0.996553D+00 -0.001500 -0.003453 Vib (Bot) 6 0.801216D+00 -0.096250 -0.221625 Vib (Bot) 7 0.691276D+00 -0.160349 -0.369217 Vib (Bot) 8 0.492628D+00 -0.307481 -0.708000 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135129 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253671D+00 -0.595728 -1.371715 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379075 Vib (V=0) 0.146205D+03 2.164963 4.985012 Vib (V=0) 1 0.264300D+01 0.422097 0.971914 Vib (V=0) 2 0.223097D+01 0.348494 0.802437 Vib (V=0) 3 0.208745D+01 0.319615 0.735941 Vib (V=0) 4 0.176630D+01 0.247065 0.568888 Vib (V=0) 5 0.161495D+01 0.208159 0.479305 Vib (V=0) 6 0.144443D+01 0.159696 0.367714 Vib (V=0) 7 0.135315D+01 0.131345 0.302434 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 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 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000600 0.000002378 0.000000547 2 6 0.000000357 -0.000001330 0.000001298 3 6 0.000000731 0.000001128 0.000003394 4 6 -0.000001203 -0.000001245 -0.000000584 5 1 0.000000271 -0.000000001 -0.000001984 6 1 0.000000829 0.000000189 -0.000000719 7 1 0.000000631 -0.000000141 -0.000000494 8 1 0.000000384 -0.000000310 -0.000001444 9 6 -0.000000527 0.000000041 0.000001601 10 1 0.000000896 -0.000001186 0.000000054 11 1 0.000000585 -0.000000384 0.000000670 12 6 -0.000000435 -0.000000553 0.000000687 13 1 0.000001594 0.000001209 -0.000000127 14 1 -0.000000393 0.000000283 0.000000205 15 6 0.000003454 0.000000667 0.000000281 16 6 -0.000002329 0.000001219 -0.000003172 17 6 -0.000002562 -0.000001949 -0.000000815 18 1 -0.000001998 0.000000226 -0.000001171 19 1 -0.000000771 -0.000000338 0.000000634 20 1 -0.000001455 -0.000000587 0.000000682 21 1 -0.000000385 -0.000000022 -0.000000237 22 8 0.000000677 -0.000002593 -0.000001279 23 8 0.000002249 0.000003299 0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003454 RMS 0.000001345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003536 RMS 0.000000656 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 --- 0.01687 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 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R4 R11 D91 D89 D98 1 0.56538 0.56537 -0.16959 0.16959 0.14496 D95 D85 D87 R23 D30 1 -0.14495 -0.11838 0.11838 -0.11435 0.11054 Angle between quadratic step and forces= 77.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007178 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37589 0.00000 0.00000 0.00000 0.00000 4.37590 R5 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R6 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R7 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R8 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37589 0.00000 0.00000 0.00000 0.00000 4.37590 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44171 0.00000 0.00000 -0.00055 -0.00055 4.44116 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44168 0.00000 0.00000 -0.00052 -0.00052 4.44116 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R22 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R26 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 A1 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A2 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A3 1.72736 0.00000 0.00000 -0.00003 -0.00003 1.72734 A4 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A5 1.73927 0.00000 0.00000 -0.00004 -0.00004 1.73924 A6 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A7 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A8 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A11 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A12 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A13 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A14 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A15 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72734 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A18 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A19 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A20 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A21 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A23 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A24 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A25 2.15577 0.00000 0.00000 -0.00009 -0.00009 2.15568 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A28 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A29 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A31 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A32 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A39 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A40 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A41 1.86553 0.00000 0.00000 0.00005 0.00005 1.86557 A42 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A46 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54414 A47 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A48 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05538 0.00000 0.00000 0.00016 0.00016 1.05553 A52 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A53 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D2 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D3 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D4 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D5 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D6 1.76000 0.00000 0.00000 -0.00007 -0.00007 1.75993 D7 -2.75003 0.00000 0.00000 0.00000 0.00000 -2.75003 D8 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D9 -0.56921 0.00000 0.00000 0.00000 0.00000 -0.56921 D10 0.83121 0.00000 0.00000 -0.00004 -0.00004 0.83118 D11 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D12 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01200 D13 -0.95862 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D14 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95582 D15 1.22219 0.00000 0.00000 -0.00001 -0.00001 1.22219 D16 0.98650 0.00000 0.00000 0.00001 0.00001 0.98652 D17 -1.25623 0.00000 0.00000 0.00002 0.00002 -1.25621 D18 3.02077 0.00000 0.00000 0.00004 0.00004 3.02080 D19 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D20 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D21 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D22 -1.13275 0.00000 0.00000 0.00000 0.00000 -1.13274 D23 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D24 0.90152 0.00000 0.00000 0.00003 0.00003 0.90154 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D27 -2.90008 0.00000 0.00000 0.00006 0.00006 -2.90002 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99630 D30 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D31 1.13882 0.00000 0.00000 0.00001 0.00001 1.13883 D32 0.09752 0.00000 0.00000 0.00001 0.00001 0.09754 D33 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D34 -1.75999 0.00000 0.00000 0.00007 0.00007 -1.75993 D35 0.56920 0.00000 0.00000 0.00001 0.00001 0.56921 D36 2.75001 0.00000 0.00000 0.00002 0.00002 2.75003 D37 -1.53600 0.00000 0.00000 0.00002 0.00002 -1.53597 D38 -3.01203 0.00000 0.00000 0.00003 0.00003 -3.01200 D39 -0.83122 0.00000 0.00000 0.00004 0.00004 -0.83118 D40 1.16596 0.00000 0.00000 0.00004 0.00004 1.16600 D41 -1.22220 0.00000 0.00000 0.00002 0.00002 -1.22219 D42 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D43 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D44 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D45 1.25623 0.00000 0.00000 -0.00002 -0.00002 1.25621 D46 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D47 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D48 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D49 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D50 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D51 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D52 -0.90152 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D53 1.77125 0.00000 0.00000 -0.00001 -0.00001 1.77124 D54 -2.49223 0.00000 0.00000 0.00000 0.00000 -2.49223 D55 -0.42031 0.00000 0.00000 0.00000 0.00000 -0.42032 D56 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D57 -2.15998 0.00000 0.00000 -0.00001 -0.00001 -2.15999 D58 2.08920 0.00000 0.00000 -0.00002 -0.00002 2.08918 D59 2.16000 0.00000 0.00000 -0.00001 -0.00001 2.15999 D60 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D61 -2.03399 0.00000 0.00000 -0.00002 -0.00002 -2.03401 D62 -2.08917 0.00000 0.00000 -0.00001 -0.00001 -2.08918 D63 2.03403 0.00000 0.00000 -0.00001 -0.00001 2.03401 D64 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D65 0.45440 0.00000 0.00000 0.00003 0.00003 0.45443 D66 -1.26762 0.00000 0.00000 -0.00015 -0.00015 -1.26777 D67 -1.77125 0.00000 0.00000 0.00001 0.00001 -1.77124 D68 0.42030 0.00000 0.00000 0.00002 0.00002 0.42032 D69 2.49222 0.00000 0.00000 0.00002 0.00002 2.49223 D70 -0.45440 0.00000 0.00000 -0.00003 -0.00003 -0.45443 D71 1.26762 0.00000 0.00000 0.00015 0.00015 1.26777 D72 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D73 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D74 -0.48244 0.00000 0.00000 0.00012 0.00013 -0.48232 D75 -1.57635 0.00000 0.00000 -0.00011 -0.00011 -1.57646 D76 1.57635 0.00000 0.00000 0.00011 0.00011 1.57646 D77 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D78 1.92753 0.00000 0.00000 -0.00033 -0.00033 1.92720 D79 -2.24060 0.00000 0.00000 -0.00031 -0.00031 -2.24092 D80 -0.15808 0.00000 0.00000 -0.00031 -0.00031 -0.15839 D81 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D82 2.24061 0.00000 0.00000 0.00030 0.00030 2.24092 D83 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D86 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D87 -1.76582 0.00000 0.00000 0.00003 0.00003 -1.76578 D88 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D89 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D90 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D91 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50764 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 1.91017 0.00000 0.00000 -0.00017 -0.00017 1.91000 D94 -0.09874 0.00000 0.00000 -0.00018 -0.00018 -0.09893 D95 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D96 -1.91018 0.00000 0.00000 0.00018 0.00018 -1.91000 D97 0.09872 0.00000 0.00000 0.00020 0.00020 0.09893 D98 2.69560 0.00000 0.00000 0.00020 0.00020 2.69580 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.291627D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4078 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0883 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3156 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,18) 2.3505 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,18) 2.3504 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.2223 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.2506 -DE/DX = 0.0 ! ! A3 A(2,1,17) 98.9705 -DE/DX = 0.0 ! ! A4 A(5,1,9) 115.5325 -DE/DX = 0.0 ! ! A5 A(5,1,17) 99.6531 -DE/DX = 0.0 ! ! A6 A(9,1,17) 93.7218 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.454 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.2859 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.7792 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.454 -DE/DX = 0.0 ! ! A11 A(2,3,7) 119.7792 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.2859 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.2219 -DE/DX = 0.0 ! ! A14 A(3,4,12) 120.251 -DE/DX = 0.0 ! ! A15 A(3,4,16) 98.9703 -DE/DX = 0.0 ! ! A16 A(8,4,12) 115.5328 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.6528 -DE/DX = 0.0 ! ! A18 A(12,4,16) 93.7216 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.4922 -DE/DX = 0.0 ! ! A20 A(1,9,11) 107.6852 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.7308 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6646 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2792 -DE/DX = 0.0 ! ! A25 A(9,10,18) 123.5167 -DE/DX = 0.0 ! ! A26 A(4,12,9) 112.7304 -DE/DX = 0.0 ! ! A27 A(4,12,13) 109.4921 -DE/DX = 0.0 ! ! A28 A(4,12,14) 107.6858 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6647 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2794 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6689 -DE/DX = 0.0 ! ! A32 A(12,13,18) 123.5175 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.887 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8872 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7874 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7871 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.391 -DE/DX = 0.0 ! ! A39 A(4,16,17) 106.8165 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.4738 -DE/DX = 0.0 ! ! A41 A(4,16,23) 106.8868 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1122 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9927 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2781 -DE/DX = 0.0 ! ! A45 A(1,17,16) 106.8162 -DE/DX = 0.0 ! ! A46 A(1,17,20) 88.4747 -DE/DX = 0.0 ! ! A47 A(1,17,22) 106.8863 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.112 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9928 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2782 -DE/DX = 0.0 ! ! A51 A(10,18,13) 60.4686 -DE/DX = 0.0 ! ! A52 A(10,18,15) 104.4928 -DE/DX = 0.0 ! ! A53 A(13,18,15) 104.4928 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8831 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8832 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.6774 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -5.5879 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 34.4306 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -159.4799 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -65.2489 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 100.8406 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -157.5651 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 88.0048 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -32.6134 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 47.6251 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -66.805 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 172.5768 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -54.9252 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -169.3552 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 70.0266 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 56.5225 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -71.9768 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 173.0771 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 178.4059 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 49.9066 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -65.0394 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -64.9016 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 166.5991 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 51.6531 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) 166.1616 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) -166.1624 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0003 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 171.6772 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -34.4298 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 65.2494 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 5.5876 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) 159.4805 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -100.8402 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) 32.6126 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 157.5641 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -88.0061 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) -172.5769 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -47.6254 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 66.8045 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -70.0271 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 54.9244 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 169.3543 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -56.5226 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 71.9767 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -173.0776 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.4055 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -49.9062 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 65.0395 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 64.9019 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -166.5989 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -51.6532 -DE/DX = 0.0 ! ! D53 D(1,9,10,18) 101.4849 -DE/DX = 0.0 ! ! D54 D(11,9,10,18) -142.7943 -DE/DX = 0.0 ! ! D55 D(12,9,10,18) -24.0822 -DE/DX = 0.0 ! ! D56 D(1,9,12,4) 0.0004 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -123.7577 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 119.7023 -DE/DX = 0.0 ! ! D59 D(10,9,12,4) 123.7589 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0008 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.5392 -DE/DX = 0.0 ! ! D62 D(11,9,12,4) -119.7008 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.5411 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0012 -DE/DX = 0.0 ! ! D65 D(9,10,18,13) 26.0353 -DE/DX = 0.0 ! ! D66 D(9,10,18,15) -72.6292 -DE/DX = 0.0 ! ! D67 D(4,12,13,18) -101.4852 -DE/DX = 0.0 ! ! D68 D(9,12,13,18) 24.0814 -DE/DX = 0.0 ! ! D69 D(14,12,13,18) 142.7935 -DE/DX = 0.0 ! ! D70 D(12,13,18,10) -26.035 -DE/DX = 0.0 ! ! D71 D(12,13,18,15) 72.6295 -DE/DX = 0.0 ! ! D72 D(21,15,18,10) -148.6619 -DE/DX = 0.0 ! ! D73 D(21,15,18,13) 148.662 -DE/DX = 0.0 ! ! D74 D(22,15,18,10) -27.6419 -DE/DX = 0.0 ! ! D75 D(22,15,18,13) -90.318 -DE/DX = 0.0 ! ! D76 D(23,15,18,10) 90.3183 -DE/DX = 0.0 ! ! D77 D(23,15,18,13) 27.6422 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.4393 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3771 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0571 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4388 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3777 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0576 -DE/DX = 0.0 ! ! D84 D(4,16,17,1) 0.0 -DE/DX = 0.0 ! ! D85 D(4,16,17,20) 101.1747 -DE/DX = 0.0 ! ! D86 D(4,16,17,22) -115.147 -DE/DX = 0.0 ! ! D87 D(19,16,17,1) -101.1739 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0008 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6791 -DE/DX = 0.0 ! ! D90 D(23,16,17,1) 115.1478 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6775 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0007 -DE/DX = 0.0 ! ! D93 D(4,16,23,15) 109.4447 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6576 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4477 -DE/DX = 0.0 ! ! D96 D(1,17,22,15) -109.4453 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6564 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:05:57 2018.