Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 25956. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\real exo\please work b3.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 2.02343 0.70341 -0.70235 C 2.02368 -0.7029 -0.70247 C 1.09463 -1.35483 0.10104 C 1.09386 1.3548 0.10112 H 2.61803 1.24872 -1.42834 H 2.61853 -1.24779 -1.4286 H 0.93554 -2.42872 0.00807 H 0.93468 2.42874 0.00854 C -2.36135 -0.00031 0.359 C -0.62811 0.70072 -0.99606 C -0.62825 -0.70021 -0.99655 H -3.40328 -0.00023 0.01199 H -0.36845 1.41705 -1.75217 H -0.3675 -1.41621 -1.75256 H -2.21848 -0.00073 1.44723 O -1.69726 -1.16513 -0.19922 O -1.69734 1.16491 -0.19836 C 0.70273 0.7703 1.43449 H 1.42101 1.14229 2.19479 H -0.28894 1.15976 1.74096 C 0.70311 -0.77067 1.43434 H -0.28834 -1.16073 1.74076 H 1.42159 -1.14236 2.19461 Add virtual bond connecting atoms C10 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H15 and H20 Dist= 4.29D+00. Add virtual bond connecting atoms H15 and H22 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.1451 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(4,10) 2.144 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.5075 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0982 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4524 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4523 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4009 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0734 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.4125 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.4123 calculate D2E/DX2 analytically ! ! R21 R(15,20) 2.2707 calculate D2E/DX2 analytically ! ! R22 R(15,22) 2.2709 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9414 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1504 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1529 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9462 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.1456 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.1552 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.6843 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 95.6166 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 120.1936 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 98.0387 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 114.8032 calculate D2E/DX2 analytically ! ! A12 A(11,3,21) 97.2211 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.6781 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 95.641 calculate D2E/DX2 analytically ! ! A15 A(1,4,18) 120.1883 calculate D2E/DX2 analytically ! ! A16 A(8,4,10) 98.0405 calculate D2E/DX2 analytically ! ! A17 A(8,4,18) 114.7974 calculate D2E/DX2 analytically ! ! A18 A(10,4,18) 97.2367 calculate D2E/DX2 analytically ! ! A19 A(12,9,15) 115.8998 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 108.2057 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 108.207 calculate D2E/DX2 analytically ! ! A22 A(15,9,16) 108.7385 calculate D2E/DX2 analytically ! ! A23 A(15,9,17) 108.7409 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 106.6726 calculate D2E/DX2 analytically ! ! A25 A(4,10,11) 107.7784 calculate D2E/DX2 analytically ! ! A26 A(4,10,13) 87.8565 calculate D2E/DX2 analytically ! ! A27 A(4,10,17) 102.6334 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 131.8445 calculate D2E/DX2 analytically ! ! A29 A(11,10,17) 109.1936 calculate D2E/DX2 analytically ! ! A30 A(13,10,17) 111.1989 calculate D2E/DX2 analytically ! ! A31 A(3,11,10) 107.7527 calculate D2E/DX2 analytically ! ! A32 A(3,11,14) 87.8054 calculate D2E/DX2 analytically ! ! A33 A(3,11,16) 102.627 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 131.8554 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 109.2123 calculate D2E/DX2 analytically ! ! A36 A(14,11,16) 111.2178 calculate D2E/DX2 analytically ! ! A37 A(9,15,20) 103.8086 calculate D2E/DX2 analytically ! ! A38 A(9,15,22) 103.8266 calculate D2E/DX2 analytically ! ! A39 A(20,15,22) 61.4521 calculate D2E/DX2 analytically ! ! A40 A(9,16,11) 107.4015 calculate D2E/DX2 analytically ! ! A41 A(9,17,10) 107.4071 calculate D2E/DX2 analytically ! ! A42 A(4,18,19) 107.9375 calculate D2E/DX2 analytically ! ! A43 A(4,18,20) 109.9011 calculate D2E/DX2 analytically ! ! A44 A(4,18,21) 112.8039 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7675 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.5727 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.5818 calculate D2E/DX2 analytically ! ! A48 A(15,20,18) 123.0126 calculate D2E/DX2 analytically ! ! A49 A(3,21,18) 112.8109 calculate D2E/DX2 analytically ! ! A50 A(3,21,22) 109.9018 calculate D2E/DX2 analytically ! ! A51 A(3,21,23) 107.9329 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5854 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5669 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7657 calculate D2E/DX2 analytically ! ! A55 A(15,22,21) 123.0011 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0144 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.1613 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.175 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.294 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) -66.4663 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,18) 35.299 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.763 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,10) 103.5907 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,18) -154.644 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.2709 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 66.4591 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -35.274 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.8006 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,11) -103.6124 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,21) 154.6545 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,10) -58.2661 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,14) 75.2739 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,16) -173.4679 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,10) 179.6103 calculate D2E/DX2 analytically ! ! D21 D(7,3,11,14) -46.8497 calculate D2E/DX2 analytically ! ! D22 D(7,3,11,16) 64.4085 calculate D2E/DX2 analytically ! ! D23 D(21,3,11,10) 63.1904 calculate D2E/DX2 analytically ! ! D24 D(21,3,11,14) -163.2697 calculate D2E/DX2 analytically ! ! D25 D(21,3,11,16) -52.0114 calculate D2E/DX2 analytically ! ! D26 D(2,3,21,18) 33.6057 calculate D2E/DX2 analytically ! ! D27 D(2,3,21,22) 157.5183 calculate D2E/DX2 analytically ! ! D28 D(2,3,21,23) -87.5916 calculate D2E/DX2 analytically ! ! D29 D(7,3,21,18) -169.5698 calculate D2E/DX2 analytically ! ! D30 D(7,3,21,22) -45.6573 calculate D2E/DX2 analytically ! ! D31 D(7,3,21,23) 69.2328 calculate D2E/DX2 analytically ! ! D32 D(11,3,21,18) -67.2224 calculate D2E/DX2 analytically ! ! D33 D(11,3,21,22) 56.6901 calculate D2E/DX2 analytically ! ! D34 D(11,3,21,23) 171.5803 calculate D2E/DX2 analytically ! ! D35 D(1,4,10,11) 58.2583 calculate D2E/DX2 analytically ! ! D36 D(1,4,10,13) -75.2971 calculate D2E/DX2 analytically ! ! D37 D(1,4,10,17) 173.4523 calculate D2E/DX2 analytically ! ! D38 D(8,4,10,11) -179.6186 calculate D2E/DX2 analytically ! ! D39 D(8,4,10,13) 46.826 calculate D2E/DX2 analytically ! ! D40 D(8,4,10,17) -64.4247 calculate D2E/DX2 analytically ! ! D41 D(18,4,10,11) -63.2008 calculate D2E/DX2 analytically ! ! D42 D(18,4,10,13) 163.2438 calculate D2E/DX2 analytically ! ! D43 D(18,4,10,17) 51.9932 calculate D2E/DX2 analytically ! ! D44 D(1,4,18,19) 87.5806 calculate D2E/DX2 analytically ! ! D45 D(1,4,18,20) -157.525 calculate D2E/DX2 analytically ! ! D46 D(1,4,18,21) -33.6227 calculate D2E/DX2 analytically ! ! D47 D(8,4,18,19) -69.1983 calculate D2E/DX2 analytically ! ! D48 D(8,4,18,20) 45.6961 calculate D2E/DX2 analytically ! ! D49 D(8,4,18,21) 169.5984 calculate D2E/DX2 analytically ! ! D50 D(10,4,18,19) -171.5541 calculate D2E/DX2 analytically ! ! D51 D(10,4,18,20) -56.6597 calculate D2E/DX2 analytically ! ! D52 D(10,4,18,21) 67.2426 calculate D2E/DX2 analytically ! ! D53 D(12,9,15,20) -148.2454 calculate D2E/DX2 analytically ! ! D54 D(12,9,15,22) 148.2619 calculate D2E/DX2 analytically ! ! D55 D(16,9,15,20) 89.6496 calculate D2E/DX2 analytically ! ! D56 D(16,9,15,22) 26.1569 calculate D2E/DX2 analytically ! ! D57 D(17,9,15,20) -26.1368 calculate D2E/DX2 analytically ! ! D58 D(17,9,15,22) -89.6295 calculate D2E/DX2 analytically ! ! D59 D(12,9,16,11) 119.4939 calculate D2E/DX2 analytically ! ! D60 D(15,9,16,11) -113.842 calculate D2E/DX2 analytically ! ! D61 D(17,9,16,11) 3.2718 calculate D2E/DX2 analytically ! ! D62 D(12,9,17,10) -119.4973 calculate D2E/DX2 analytically ! ! D63 D(15,9,17,10) 113.8361 calculate D2E/DX2 analytically ! ! D64 D(16,9,17,10) -3.2761 calculate D2E/DX2 analytically ! ! D65 D(4,10,11,3) 0.0044 calculate D2E/DX2 analytically ! ! D66 D(4,10,11,14) -103.4591 calculate D2E/DX2 analytically ! ! D67 D(4,10,11,16) 110.7756 calculate D2E/DX2 analytically ! ! D68 D(13,10,11,3) 103.5615 calculate D2E/DX2 analytically ! ! D69 D(13,10,11,14) 0.0981 calculate D2E/DX2 analytically ! ! D70 D(13,10,11,16) -145.6673 calculate D2E/DX2 analytically ! ! D71 D(17,10,11,3) -110.7781 calculate D2E/DX2 analytically ! ! D72 D(17,10,11,14) 145.7585 calculate D2E/DX2 analytically ! ! D73 D(17,10,11,16) -0.0069 calculate D2E/DX2 analytically ! ! D74 D(4,10,17,9) -112.0893 calculate D2E/DX2 analytically ! ! D75 D(11,10,17,9) 2.0749 calculate D2E/DX2 analytically ! ! D76 D(13,10,17,9) 155.2845 calculate D2E/DX2 analytically ! ! D77 D(3,11,16,9) 112.0757 calculate D2E/DX2 analytically ! ! D78 D(10,11,16,9) -2.0639 calculate D2E/DX2 analytically ! ! D79 D(14,11,16,9) -155.3522 calculate D2E/DX2 analytically ! ! D80 D(9,15,20,18) -69.3213 calculate D2E/DX2 analytically ! ! D81 D(22,15,20,18) 29.0996 calculate D2E/DX2 analytically ! ! D82 D(9,15,22,21) 69.2944 calculate D2E/DX2 analytically ! ! D83 D(20,15,22,21) -29.0965 calculate D2E/DX2 analytically ! ! D84 D(4,18,20,15) 98.6625 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,15) -145.0699 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,15) -26.5239 calculate D2E/DX2 analytically ! ! D87 D(4,18,21,3) 0.0067 calculate D2E/DX2 analytically ! ! D88 D(4,18,21,22) -123.5282 calculate D2E/DX2 analytically ! ! D89 D(4,18,21,23) 120.271 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,3) -120.2628 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.2023 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 0.0015 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,3) 123.5328 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) -0.002 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.2029 calculate D2E/DX2 analytically ! ! D96 D(3,21,22,15) -98.6779 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,15) 26.5206 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,15) 145.0605 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023432 0.703414 -0.702345 2 6 0 2.023684 -0.702899 -0.702471 3 6 0 1.094631 -1.354834 0.101039 4 6 0 1.093857 1.354801 0.101124 5 1 0 2.618034 1.248724 -1.428336 6 1 0 2.618526 -1.247793 -1.428595 7 1 0 0.935539 -2.428717 0.008068 8 1 0 0.934680 2.428735 0.008536 9 6 0 -2.361350 -0.000312 0.358996 10 6 0 -0.628109 0.700716 -0.996061 11 6 0 -0.628254 -0.700207 -0.996548 12 1 0 -3.403276 -0.000232 0.011985 13 1 0 -0.368448 1.417053 -1.752170 14 1 0 -0.367498 -1.416206 -1.752562 15 1 0 -2.218477 -0.000727 1.447227 16 8 0 -1.697258 -1.165126 -0.199216 17 8 0 -1.697341 1.164912 -0.198364 18 6 0 0.702733 0.770304 1.434493 19 1 0 1.421008 1.142290 2.194785 20 1 0 -0.288939 1.159755 1.740963 21 6 0 0.703109 -0.770665 1.434336 22 1 0 -0.288339 -1.160728 1.740755 23 1 0 1.421587 -1.142358 2.194614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406313 0.000000 3 C 2.396765 1.390607 0.000000 4 C 1.390675 2.396763 2.709635 0.000000 5 H 1.085347 2.165402 3.382050 2.161855 0.000000 6 H 2.165360 1.085358 2.161827 3.382034 2.496517 7 H 3.390935 2.160410 1.089577 3.787972 4.291575 8 H 2.160432 3.390957 3.788078 1.089607 2.508128 9 C 4.565960 4.566056 3.720897 3.720388 5.435891 10 C 2.667760 3.014687 2.897714 2.144017 3.320334 11 C 3.014655 2.668195 2.145126 2.897172 3.810926 12 H 5.518564 5.518703 4.698302 4.697687 6.315900 13 H 2.707860 3.364277 3.641201 2.361548 3.008700 14 H 3.363375 2.707259 2.361657 3.640081 4.015019 15 H 4.807314 4.807305 3.823939 3.823742 5.763838 16 O 4.193819 3.783164 2.814389 3.772341 5.095013 17 O 3.783005 4.193909 3.772780 2.813634 4.488019 18 C 2.512926 2.912362 2.539271 1.507477 3.477507 19 H 2.991469 3.487411 3.275045 2.129696 3.817225 20 H 3.394858 3.845527 3.305567 2.153889 4.301496 21 C 2.912313 2.512858 1.507390 2.539241 3.992463 22 H 3.845523 3.394762 2.153823 3.305562 4.929057 23 H 3.487329 2.991446 2.129578 3.275044 4.502724 6 7 8 9 10 6 H 0.000000 7 H 2.508192 0.000000 8 H 4.291566 4.857452 0.000000 9 C 5.436070 4.109718 4.109368 0.000000 10 C 3.811091 3.639591 2.537238 2.309057 0.000000 11 C 3.320858 2.538198 3.639126 2.308890 1.400923 12 H 6.316152 4.972210 4.971695 1.098192 3.034639 13 H 4.015983 4.425920 2.412826 3.230728 1.073435 14 H 3.008265 2.413069 4.425009 3.230925 2.263089 15 H 5.763864 4.232509 4.232554 1.097570 2.998491 16 O 4.488229 2.927670 4.459383 1.452381 2.293340 17 O 5.095225 4.459691 2.927045 1.452345 1.412464 18 C 3.992524 3.510359 2.199442 3.337536 2.771926 19 H 4.502825 4.215389 2.582855 4.356821 3.817770 20 H 4.929071 4.168861 2.471610 2.747813 2.795899 21 C 3.477477 2.199409 3.510369 3.337770 3.137504 22 H 4.301421 2.471412 4.169005 2.748308 3.327248 23 H 3.817253 2.583011 4.215296 4.357106 4.216466 11 12 13 14 15 11 C 0.000000 12 H 3.034444 0.000000 13 H 2.263019 3.785647 0.000000 14 H 1.073408 3.786100 2.833259 0.000000 15 H 2.998352 1.861093 3.958390 3.958327 0.000000 16 O 1.412323 2.076555 3.293182 2.060142 2.082851 17 O 2.293189 2.076541 2.060059 3.293355 2.082851 18 C 3.137497 4.413226 3.423527 4.010429 3.021278 19 H 4.216500 5.416981 4.342361 5.032515 3.887310 20 H 3.326945 3.746202 3.503499 4.341251 2.270708 21 C 2.772488 4.413507 4.011005 3.423338 3.021363 22 H 2.796507 3.746762 4.341877 3.503541 2.270946 23 H 3.818489 5.417345 5.033082 4.342351 3.887412 16 17 18 19 20 16 O 0.000000 17 O 2.330038 0.000000 18 C 3.489248 2.929555 0.000000 19 H 4.558398 3.930875 1.110107 0.000000 20 H 3.339570 2.396792 1.108607 1.769231 0.000000 21 C 2.930163 3.489173 1.540969 2.180151 2.191963 22 H 2.397615 3.339771 2.192009 2.903774 2.320483 23 H 3.931683 4.558240 2.180094 2.284648 2.903691 21 22 23 21 C 0.000000 22 H 1.108608 0.000000 23 H 1.110130 1.769229 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023432 0.703414 -0.702345 2 6 0 2.023684 -0.702899 -0.702471 3 6 0 1.094631 -1.354834 0.101039 4 6 0 1.093857 1.354801 0.101124 5 1 0 2.618034 1.248724 -1.428336 6 1 0 2.618526 -1.247793 -1.428595 7 1 0 0.935539 -2.428717 0.008068 8 1 0 0.934680 2.428735 0.008536 9 6 0 -2.361350 -0.000312 0.358996 10 6 0 -0.628109 0.700716 -0.996061 11 6 0 -0.628254 -0.700207 -0.996548 12 1 0 -3.403276 -0.000232 0.011985 13 1 0 -0.368448 1.417053 -1.752170 14 1 0 -0.367498 -1.416206 -1.752562 15 1 0 -2.218477 -0.000727 1.447227 16 8 0 -1.697258 -1.165126 -0.199216 17 8 0 -1.697341 1.164912 -0.198364 18 6 0 0.702733 0.770304 1.434493 19 1 0 1.421008 1.142290 2.194785 20 1 0 -0.288939 1.159755 1.740963 21 6 0 0.703109 -0.770665 1.434336 22 1 0 -0.288339 -1.160728 1.740755 23 1 0 1.421587 -1.142358 2.194614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000583 1.0978092 1.0231763 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823732125944 1.329260386244 -1.327239885165 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.823732125944 1.329260386244 -1.327239885165 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.823732125944 1.329260386244 -1.327239885165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823732125944 1.329260386244 -1.327239885165 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.824208603705 -1.328286040825 -1.327477990658 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 3.824208603705 -1.328286040825 -1.327477990658 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 3.824208603705 -1.328286040825 -1.327477990658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.824208603705 -1.328286040825 -1.327477990658 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.068552994441 -2.560264823508 0.190935854377 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.068552994441 -2.560264823508 0.190935854377 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.068552994441 -2.560264823508 0.190935854377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.068552994441 -2.560264823508 0.190935854377 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.067089832399 2.560203246427 0.191096481098 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 2.067089832399 2.560203246427 0.191096481098 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 2.067089832399 2.560203246427 0.191096481098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.067089832399 2.560203246427 0.191096481098 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.947366960565 2.359747056563 -2.699164050105 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.947366960565 2.359747056563 -2.699164050105 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.948297179409 -2.357986359436 -2.699653489173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.948297179409 -2.357986359436 -2.699653489173 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.767912888223 -4.589609622449 0.015246126077 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 1.767912888223 -4.589609622449 0.015246126077 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.766288692021 4.589644361025 0.016130517907 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 1.766288692021 4.589644361025 0.016130517907 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -4.462304872967 -0.000589858136 0.678403938438 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 -4.462304872967 -0.000589858136 0.678403938438 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 -4.462304872967 -0.000589858136 0.678403938438 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -4.462304872967 -0.000589858136 0.678403938438 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.186954193662 1.324161402143 -1.882282686012 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 C10 Shell 30 SP 3 bf 85 - 88 -1.186954193662 1.324161402143 -1.882282686012 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 C10 Shell 31 SP 1 bf 89 - 92 -1.186954193662 1.324161402143 -1.882282686012 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.186954193662 1.324161402143 -1.882282686012 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.187227938198 -1.323199401145 -1.883202982638 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.187227938198 -1.323199401145 -1.883202982638 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.187227938198 -1.323199401145 -1.883202982638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.187227938198 -1.323199401145 -1.883202982638 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -6.431259663715 -0.000438877697 0.022648183339 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -6.431259663715 -0.000438877697 0.022648183339 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.696266152159 2.677842200253 -3.311121622622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.696266152159 2.677842200253 -3.311121622622 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.694470374867 -2.676241373100 -3.311862395266 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.694470374867 -2.676241373100 -3.311862395266 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -4.192314031104 -0.001374067378 2.734862497754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -4.192314031104 -0.001374067378 2.734862497754 0.1612777588D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.207352644962 -2.201769187909 -0.376463865652 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 O16 Shell 46 SP 3 bf 123 - 126 -3.207352644962 -2.201769187909 -0.376463865652 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 O16 Shell 47 SP 1 bf 127 - 130 -3.207352644962 -2.201769187909 -0.376463865652 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.207352644962 -2.201769187909 -0.376463865652 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.207509934237 2.201364511292 -0.374853818987 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 O17 Shell 50 SP 3 bf 138 - 141 -3.207509934237 2.201364511292 -0.374853818987 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 O17 Shell 51 SP 1 bf 142 - 145 -3.207509934237 2.201364511292 -0.374853818987 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.207509934237 2.201364511292 -0.374853818987 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.327972699279 1.455663916738 2.710798725178 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 C18 Shell 54 SP 3 bf 153 - 156 1.327972699279 1.455663916738 2.710798725178 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 C18 Shell 55 SP 1 bf 157 - 160 1.327972699279 1.455663916738 2.710798725178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.327972699279 1.455663916738 2.710798725178 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 2.685315666812 2.158615718261 4.147542386202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 2.685315666812 2.158615718261 4.147542386202 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.546015868251 2.191619460797 3.289943093123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.546015868251 2.191619460797 3.289943093123 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.328683528625 -1.456345472458 2.710502038175 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.328683528625 -1.456345472458 2.710502038175 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.328683528625 -1.456345472458 2.710502038175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.328683528625 -1.456345472458 2.710502038175 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.544881592377 -2.193457905106 3.289550030088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.544881592377 -2.193457905106 3.289550030088 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.686410251638 -2.158743311674 4.147219243033 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.686410251638 -2.158743311674 4.147219243033 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4913941528 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859731 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.74D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-13 6.34D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.71D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 390 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 -- -19.17046 -19.17041 -10.29326 -10.24125 -10.24072 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18050 -10.18030 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76055 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51146 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44315 -0.44294 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38587 -0.37220 -0.35578 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31751 -0.31364 -0.27945 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12100 0.12598 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19157 0.19228 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23538 0.24295 0.25296 Alpha virt. eigenvalues -- 0.30957 0.31387 0.32786 0.35847 0.43748 Alpha virt. eigenvalues -- 0.47156 0.47595 0.49324 0.51332 0.52269 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55282 0.56182 0.57469 Alpha virt. eigenvalues -- 0.60549 0.61901 0.63675 0.64621 0.67781 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72262 0.74504 0.77134 Alpha virt. eigenvalues -- 0.77858 0.80107 0.80766 0.81616 0.83406 Alpha virt. eigenvalues -- 0.85085 0.85171 0.85699 0.88177 0.88271 Alpha virt. eigenvalues -- 0.88864 0.89391 0.89601 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95262 1.00792 1.01483 1.02675 Alpha virt. eigenvalues -- 1.03804 1.09773 1.09872 1.12963 1.18745 Alpha virt. eigenvalues -- 1.18865 1.22326 1.23679 1.28178 1.29228 Alpha virt. eigenvalues -- 1.37841 1.37962 1.42836 1.44442 1.45099 Alpha virt. eigenvalues -- 1.48265 1.50274 1.51871 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64699 1.66556 1.71388 1.73663 1.77199 Alpha virt. eigenvalues -- 1.77558 1.79564 1.85591 1.86289 1.89938 Alpha virt. eigenvalues -- 1.91560 1.93144 1.96923 1.98775 1.99394 Alpha virt. eigenvalues -- 2.00535 2.02754 2.03242 2.05748 2.10424 Alpha virt. eigenvalues -- 2.12864 2.15871 2.16378 2.21803 2.24014 Alpha virt. eigenvalues -- 2.25829 2.27018 2.30439 2.31425 2.32076 Alpha virt. eigenvalues -- 2.38547 2.40986 2.41150 2.44510 2.45766 Alpha virt. eigenvalues -- 2.48409 2.52544 2.54758 2.59562 2.62924 Alpha virt. eigenvalues -- 2.67331 2.69126 2.69857 2.70413 2.73703 Alpha virt. eigenvalues -- 2.75654 2.83395 2.84920 2.85994 2.94542 Alpha virt. eigenvalues -- 3.11850 3.14244 4.01454 4.14540 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27631 4.37383 4.41236 4.46800 Alpha virt. eigenvalues -- 4.51206 4.67796 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17041 -10.29326 -10.24125 -10.24072 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00050 -0.00134 0.00029 0.00046 0.00133 7 3PX -0.00026 0.00054 -0.00030 -0.00004 -0.00070 8 3PY -0.00024 0.00004 -0.00026 0.00012 -0.00044 9 3PZ 0.00020 -0.00032 0.00022 -0.00007 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 17 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 18 2PX 0.00001 0.00001 0.00001 0.00007 0.00004 19 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 20 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 21 3S -0.00137 0.00040 0.00029 0.00047 -0.00133 22 3PX 0.00056 -0.00021 -0.00030 -0.00004 0.00070 23 3PY -0.00005 0.00024 0.00026 -0.00012 -0.00044 24 3PZ -0.00033 0.00017 0.00022 -0.00007 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 28 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 29 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00003 0.00018 -0.00046 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00133 -0.00046 -0.00117 0.00186 0.00515 37 3PX 0.00024 0.00010 0.00025 -0.00102 -0.00111 38 3PY 0.00061 -0.00022 -0.00082 0.00044 0.00184 39 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 47 2S 0.00004 -0.00015 0.00018 -0.00047 0.00108 48 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 49 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 50 2PZ 0.00001 0.00002 0.00002 -0.00005 0.00017 51 3S -0.00056 0.00129 -0.00118 0.00189 -0.00514 52 3PX 0.00009 0.00024 0.00025 -0.00103 0.00110 53 3PY 0.00027 -0.00059 0.00082 -0.00045 0.00183 54 3PZ -0.00015 -0.00032 -0.00040 -0.00009 0.00005 55 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 56 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 57 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 58 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 59 4XZ 0.00001 -0.00002 0.00004 0.00010 -0.00015 60 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S 0.00009 -0.00009 0.00014 -0.00020 0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00009 0.00009 0.00014 -0.00020 -0.00037 65 7 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 66 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00003 67 8 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 68 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 69 9 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 70 2S 0.00018 0.00019 0.04855 -0.00060 0.00000 71 2PX 0.00012 0.00012 0.00076 0.00006 0.00000 72 2PY -0.00028 0.00026 0.00000 0.00000 0.00013 73 2PZ -0.00012 -0.00013 -0.00052 -0.00005 0.00000 74 3S -0.00189 -0.00204 -0.01409 0.00255 0.00001 75 3PX -0.00034 -0.00037 -0.00091 0.00117 0.00000 76 3PY 0.00077 -0.00071 0.00000 0.00000 0.00010 77 3PZ 0.00032 0.00034 0.00027 -0.00089 0.00000 78 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 79 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 80 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 81 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 82 4XZ -0.00008 -0.00008 0.00003 -0.00022 0.00000 83 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 84 10 C 1S 0.00000 0.00001 -0.00014 0.70427 -0.70027 85 2S 0.00007 0.00026 -0.00042 0.03481 -0.03582 86 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00027 87 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 88 2PZ -0.00003 0.00019 0.00001 0.00059 -0.00072 89 3S 0.00024 -0.00215 0.00097 -0.00802 0.02199 90 3PX -0.00041 0.00097 -0.00065 -0.00011 -0.00052 91 3PY 0.00002 -0.00071 -0.00050 -0.00064 -0.00572 92 3PZ 0.00039 -0.00082 0.00075 -0.00114 0.00434 93 4XX -0.00004 0.00014 0.00006 -0.00638 0.00605 94 4YY -0.00010 0.00009 -0.00004 -0.00640 0.00570 95 4ZZ -0.00003 0.00007 -0.00005 -0.00633 0.00594 96 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 97 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 98 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 99 11 C 1S 0.00001 0.00000 -0.00014 0.69989 0.70464 100 2S 0.00025 0.00009 -0.00042 0.03459 0.03603 101 2PX -0.00025 0.00003 -0.00001 -0.00033 -0.00027 102 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00017 103 2PZ 0.00019 -0.00001 0.00001 0.00059 0.00072 104 3S -0.00216 0.00007 0.00098 -0.00787 -0.02203 105 3PX 0.00099 -0.00034 -0.00065 -0.00011 0.00052 106 3PY 0.00071 0.00004 0.00051 0.00068 -0.00572 107 3PZ -0.00084 0.00033 0.00076 -0.00111 -0.00435 108 4XX 0.00014 -0.00002 0.00006 -0.00634 -0.00609 109 4YY 0.00010 -0.00009 -0.00004 -0.00636 -0.00574 110 4ZZ 0.00007 -0.00002 -0.00005 -0.00629 -0.00598 111 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00006 112 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 113 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00002 114 12 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 115 2S 0.00008 0.00008 0.00246 0.00002 0.00000 116 13 H 1S 0.00005 0.00012 0.00006 -0.00022 0.00016 117 2S 0.00009 0.00008 0.00033 0.00146 -0.00017 118 14 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 119 2S 0.00007 0.00009 0.00033 0.00145 0.00018 120 15 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 121 2S 0.00015 0.00016 0.00274 0.00000 0.00000 122 16 O 1S 0.99199 0.03795 -0.00008 -0.00005 -0.00016 123 2S 0.02569 0.00105 -0.00007 -0.00002 -0.00050 124 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 125 2PY 0.00086 0.00002 0.00000 0.00003 -0.00003 126 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 127 3S 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0.00037 147 4YY 0.00029 -0.00829 -0.00050 -0.00007 0.00044 148 4ZZ 0.00035 -0.00820 -0.00007 -0.00015 0.00042 149 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 150 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 151 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 152 18 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 153 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 154 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 155 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 156 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 157 3S 0.00073 -0.00019 0.00078 -0.00015 -0.00024 158 3PX -0.00012 -0.00005 -0.00010 -0.00062 0.00159 159 3PY -0.00019 0.00034 -0.00001 -0.00021 0.00098 160 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00039 161 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 162 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 163 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 164 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 165 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 166 4YZ 0.00001 -0.00001 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2S 0.30640 116 13 H 1S 0.53223 117 2S 0.29827 118 14 H 1S 0.53222 119 2S 0.29825 120 15 H 1S 0.53904 121 2S 0.31146 122 16 O 1S 1.99238 123 2S 0.89918 124 2PX 0.93241 125 2PY 0.94938 126 2PZ 1.01543 127 3S 1.02322 128 3PX 0.52031 129 3PY 0.56559 130 3PZ 0.58451 131 4XX 0.00086 132 4YY -0.00162 133 4ZZ -0.00653 134 4XY 0.00754 135 4XZ 0.00382 136 4YZ 0.00628 137 17 O 1S 1.99238 138 2S 0.89917 139 2PX 0.93239 140 2PY 0.94929 141 2PZ 1.01553 142 3S 1.02323 143 3PX 0.52034 144 3PY 0.56555 145 3PZ 0.58462 146 4XX 0.00086 147 4YY -0.00162 148 4ZZ -0.00654 149 4XY 0.00754 150 4XZ 0.00382 151 4YZ 0.00628 152 18 C 1S 1.99221 153 2S 0.68102 154 2PX 0.71912 155 2PY 0.68984 156 2PZ 0.69610 157 3S 0.58733 158 3PX 0.33867 159 3PY 0.26388 160 3PZ 0.28327 161 4XX 0.00486 162 4YY -0.00227 163 4ZZ -0.00063 164 4XY 0.00702 165 4XZ 0.00957 166 4YZ 0.00772 167 19 H 1S 0.52594 168 2S 0.33048 169 20 H 1S 0.52755 170 2S 0.32787 171 21 C 1S 1.99221 172 2S 0.68102 173 2PX 0.71909 174 2PY 0.68986 175 2PZ 0.69612 176 3S 0.58733 177 3PX 0.33865 178 3PY 0.26390 179 3PZ 0.28329 180 4XX 0.00486 181 4YY -0.00227 182 4ZZ -0.00063 183 4XY 0.00702 184 4XZ 0.00957 185 4YZ 0.00772 186 22 H 1S 0.52755 187 2S 0.32790 188 23 H 1S 0.52593 189 2S 0.33048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926817 0.551149 -0.044508 0.511315 0.368709 -0.050683 2 C 0.551149 4.926473 0.511487 -0.044456 -0.050668 0.368698 3 C -0.044508 0.511487 5.029665 -0.023853 0.006255 -0.053715 4 C 0.511315 -0.044456 -0.023853 5.029751 -0.053717 0.006256 5 H 0.368709 -0.050668 0.006255 -0.053717 0.622241 -0.007451 6 H -0.050683 0.368698 -0.053715 0.006256 -0.007451 0.622257 7 H 0.007152 -0.041437 0.363147 0.000205 -0.000137 -0.007467 8 H -0.041429 0.007153 0.000206 0.363137 -0.007468 -0.000136 9 C -0.000148 -0.000147 0.000315 0.000316 0.000000 0.000000 10 C -0.034512 -0.032978 -0.011939 0.159192 0.001182 -0.000001 11 C -0.033018 -0.034374 0.159021 -0.011962 -0.000002 0.001182 12 H 0.000013 0.000013 -0.000132 -0.000132 0.000000 0.000000 13 H -0.006348 0.002516 0.001795 -0.031346 0.000553 0.000003 14 H 0.002524 -0.006340 -0.031285 0.001794 0.000003 0.000552 15 H -0.000070 -0.000070 0.000908 0.000909 0.000000 0.000000 16 O 0.000994 0.001068 -0.021061 -0.000631 0.000002 -0.000032 17 O 0.001075 0.000992 -0.000631 -0.021075 -0.000032 0.000002 18 C -0.021543 -0.030725 -0.035366 0.375265 0.005456 -0.000188 19 H -0.006105 0.002112 0.002048 -0.038331 -0.000043 0.000006 20 H 0.003917 0.000943 0.001753 -0.034017 -0.000192 0.000016 21 C -0.030721 -0.021569 0.375320 -0.035368 -0.000187 0.005457 22 H 0.000944 0.003917 -0.034010 0.001751 0.000016 -0.000192 23 H 0.002112 -0.006109 -0.038359 0.002052 0.000006 -0.000043 7 8 9 10 11 12 1 C 0.007152 -0.041429 -0.000148 -0.034512 -0.033018 0.000013 2 C -0.041437 0.007153 -0.000147 -0.032978 -0.034374 0.000013 3 C 0.363147 0.000206 0.000315 -0.011939 0.159021 -0.000132 4 C 0.000205 0.363137 0.000316 0.159192 -0.011962 -0.000132 5 H -0.000137 -0.007468 0.000000 0.001182 -0.000002 0.000000 6 H -0.007467 -0.000136 0.000000 -0.000001 0.001182 0.000000 7 H 0.610289 -0.000004 -0.000093 0.001865 -0.014256 0.000001 8 H -0.000004 0.610305 -0.000094 -0.014283 0.001872 0.000001 9 C -0.000093 -0.000094 4.680554 -0.052133 -0.052111 0.364831 10 C 0.001865 -0.014283 -0.052133 4.956593 0.452967 0.003054 11 C -0.014256 0.001872 -0.052111 0.452967 4.956445 0.003054 12 H 0.000001 0.000001 0.364831 0.003054 0.003054 0.610365 13 H -0.000048 -0.001373 0.005570 0.382451 -0.039899 0.000111 14 H -0.001366 -0.000049 0.005573 -0.039911 0.382437 0.000111 15 H 0.000011 0.000011 0.357230 0.005198 0.005197 -0.062046 16 O 0.001398 -0.000023 0.246408 -0.032249 0.209210 -0.037524 17 O -0.000023 0.001398 0.246453 0.209125 -0.032245 -0.037525 18 C 0.005444 -0.050001 -0.000419 -0.009680 -0.018651 0.000098 19 H -0.000125 -0.000815 -0.000022 0.002676 0.000377 -0.000002 20 H -0.000175 -0.000699 -0.000783 -0.012467 0.001400 0.000317 21 C -0.050007 0.005444 -0.000421 -0.018622 -0.009623 0.000098 22 H -0.000704 -0.000175 -0.000779 0.001399 -0.012467 0.000316 23 H -0.000811 -0.000125 -0.000022 0.000377 0.002673 -0.000002 13 14 15 16 17 18 1 C -0.006348 0.002524 -0.000070 0.000994 0.001075 -0.021543 2 C 0.002516 -0.006340 -0.000070 0.001068 0.000992 -0.030725 3 C 0.001795 -0.031285 0.000908 -0.021061 -0.000631 -0.035366 4 C -0.031346 0.001794 0.000909 -0.000631 -0.021075 0.375265 5 H 0.000553 0.000003 0.000000 0.000002 -0.000032 0.005456 6 H 0.000003 0.000552 0.000000 -0.000032 0.000002 -0.000188 7 H -0.000048 -0.001366 0.000011 0.001398 -0.000023 0.005444 8 H -0.001373 -0.000049 0.000011 -0.000023 0.001398 -0.050001 9 C 0.005570 0.005573 0.357230 0.246408 0.246453 -0.000419 10 C 0.382451 -0.039911 0.005198 -0.032249 0.209125 -0.009680 11 C -0.039899 0.382437 0.005197 0.209210 -0.032245 -0.018651 12 H 0.000111 0.000111 -0.062046 -0.037524 -0.037525 0.000098 13 H 0.551284 -0.001042 -0.000368 0.002413 -0.037959 0.001369 14 H -0.001042 0.551191 -0.000368 -0.037947 0.002416 0.000293 15 H -0.000368 -0.000368 0.641508 -0.047733 -0.047745 0.000557 16 O 0.002413 -0.037947 -0.047733 8.238404 -0.040235 0.001089 17 O -0.037959 0.002416 -0.047745 -0.040235 8.238562 -0.007196 18 C 0.001369 0.000293 0.000557 0.001089 -0.007196 5.061594 19 H -0.000098 0.000006 0.000046 -0.000035 0.000098 0.372507 20 H 0.000688 -0.000069 -0.001637 -0.000046 0.016381 0.352019 21 C 0.000291 0.001364 0.000556 -0.007173 0.001086 0.339188 22 H -0.000069 0.000686 -0.001637 0.016365 -0.000046 -0.030485 23 H 0.000006 -0.000098 0.000047 0.000097 -0.000035 -0.032927 19 20 21 22 23 1 C -0.006105 0.003917 -0.030721 0.000944 0.002112 2 C 0.002112 0.000943 -0.021569 0.003917 -0.006109 3 C 0.002048 0.001753 0.375320 -0.034010 -0.038359 4 C -0.038331 -0.034017 -0.035368 0.001751 0.002052 5 H -0.000043 -0.000192 -0.000187 0.000016 0.000006 6 H 0.000006 0.000016 0.005457 -0.000192 -0.000043 7 H -0.000125 -0.000175 -0.050007 -0.000704 -0.000811 8 H -0.000815 -0.000699 0.005444 -0.000175 -0.000125 9 C -0.000022 -0.000783 -0.000421 -0.000779 -0.000022 10 C 0.002676 -0.012467 -0.018622 0.001399 0.000377 11 C 0.000377 0.001400 -0.009623 -0.012467 0.002673 12 H -0.000002 0.000317 0.000098 0.000316 -0.000002 13 H -0.000098 0.000688 0.000291 -0.000069 0.000006 14 H 0.000006 -0.000069 0.001364 0.000686 -0.000098 15 H 0.000046 -0.001637 0.000556 -0.001637 0.000047 16 O -0.000035 -0.000046 -0.007173 0.016365 0.000097 17 O 0.000098 0.016381 0.001086 -0.000046 -0.000035 18 C 0.372507 0.352019 0.339188 -0.030485 -0.032927 19 H 0.604304 -0.040765 -0.032909 0.004662 -0.013175 20 H -0.040765 0.608695 -0.030491 -0.014030 0.004663 21 C -0.032909 -0.030491 5.061470 0.352021 0.372526 22 H 0.004662 -0.014030 0.352021 0.608744 -0.040778 23 H -0.013175 0.004663 0.372526 -0.040778 0.604340 Mulliken charges: 1 1 C -0.107637 2 C -0.107648 3 C -0.157060 4 C -0.157053 5 H 0.115474 6 H 0.115479 7 H 0.127138 8 H 0.127146 9 C 0.199924 10 C 0.082694 11 C 0.082776 12 H 0.154983 13 H 0.169498 14 H 0.169525 15 H 0.149495 16 O -0.492758 17 O -0.492841 18 C -0.277698 19 H 0.143580 20 H 0.144579 21 C -0.277730 22 H 0.144550 23 H 0.143584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007837 2 C 0.007831 3 C -0.029922 4 C -0.029907 9 C 0.504401 10 C 0.252192 11 C 0.252301 16 O -0.492758 17 O -0.492841 18 C 0.010461 21 C 0.010403 APT charges: 1 1 C -0.484273 2 C -0.484224 3 C -0.593005 4 C -0.593192 5 H 0.584556 6 H 0.584579 7 H 0.460277 8 H 0.460307 9 C -0.539852 10 C -0.365417 11 C -0.365137 12 H 0.630603 13 H 0.518105 14 H 0.517933 15 H 0.319942 16 O -0.345396 17 O -0.345559 18 C -0.861010 19 H 0.546164 20 H 0.334823 21 C -0.861223 22 H 0.334855 23 H 0.546143 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100284 2 C 0.100355 3 C -0.132728 4 C -0.132885 9 C 0.410692 10 C 0.152688 11 C 0.152796 16 O -0.345396 17 O -0.345559 18 C 0.019977 21 C 0.019775 Electronic spatial extent (au): = 1390.8464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= -0.0002 Z= -0.2101 Tot= 0.3747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8575 YY= -66.1585 ZZ= -61.7286 XY= 0.0006 XZ= -2.6015 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2760 YY= -1.5770 ZZ= 2.8529 XY= 0.0006 XZ= -2.6015 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8787 YYY= 0.0037 ZZZ= -2.9515 XYY= 5.2710 XXY= -0.0063 XXZ= 1.4934 XZZ= -3.9424 YZZ= -0.0007 YYZ= -5.0905 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6041 YYYY= -454.7207 ZZZZ= -407.1325 XXXY= 0.0085 XXXZ= -19.5359 YYYX= -0.0016 YYYZ= -0.0027 ZZZX= 0.3758 ZZZY= 0.0081 XXYY= -253.5479 XXZZ= -216.4353 YYZZ= -137.9491 XXYZ= -0.0062 YYXZ= -3.5018 ZZXY= -0.0013 N-N= 6.604913941528D+02 E-N=-2.486036652688D+03 KE= 4.958093327885D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170459 29.026892 2 O -19.170411 29.026906 3 O -10.293257 15.889667 4 O -10.241249 15.882514 5 O -10.240721 15.893948 6 O -10.188206 15.890410 7 O -10.188168 15.886075 8 O -10.180501 15.882657 9 O -10.180305 15.889292 10 O -10.166792 15.876190 11 O -10.166280 15.886102 12 O -1.088070 2.283565 13 O -0.999382 2.767635 14 O -0.835080 1.394729 15 O -0.760554 1.677517 16 O -0.734139 1.497464 17 O -0.732311 1.513699 18 O -0.641306 1.900732 19 O -0.612377 1.610957 20 O -0.599435 1.542298 21 O -0.587118 1.401561 22 O -0.527540 1.247183 23 O -0.511458 1.103889 24 O -0.493563 1.049485 25 O -0.470939 1.359546 26 O -0.443151 1.028179 27 O -0.442936 1.608267 28 O -0.434990 1.689981 29 O -0.406481 1.392567 30 O -0.399557 1.219087 31 O -0.388385 1.811907 32 O -0.385872 1.223317 33 O -0.372195 1.422682 34 O -0.355777 1.385011 35 O -0.347156 2.474020 36 O -0.324464 1.482256 37 O -0.317511 1.405641 38 O -0.313638 1.774121 39 O -0.279449 1.502714 40 O -0.202603 1.352002 41 O -0.183878 1.751999 42 V 0.000726 1.510738 43 V 0.017743 1.637778 44 V 0.080541 0.954850 45 V 0.107045 1.041231 46 V 0.113912 1.991251 47 V 0.120999 0.962018 48 V 0.125981 1.514351 49 V 0.132777 1.334260 50 V 0.144506 1.273774 51 V 0.146385 1.254394 52 V 0.164468 1.924353 53 V 0.168399 1.646803 54 V 0.175844 1.299042 55 V 0.191575 1.263050 56 V 0.192284 1.997763 57 V 0.203076 1.233133 58 V 0.228780 1.228796 59 V 0.235385 1.167380 60 V 0.242953 1.427373 61 V 0.252962 1.464609 62 V 0.309571 1.689226 63 V 0.313866 1.508006 64 V 0.327864 1.919043 65 V 0.358473 2.545632 66 V 0.437485 1.981383 67 V 0.471557 1.808770 68 V 0.475954 1.813675 69 V 0.493243 1.677130 70 V 0.513324 2.068047 71 V 0.522694 1.954261 72 V 0.542347 2.475890 73 V 0.544415 1.920885 74 V 0.552823 1.951925 75 V 0.561825 2.276956 76 V 0.574691 2.142231 77 V 0.605495 2.269800 78 V 0.619007 1.980547 79 V 0.636749 1.989775 80 V 0.646213 2.490432 81 V 0.677811 2.473459 82 V 0.688260 2.500846 83 V 0.708615 2.479155 84 V 0.722623 2.480837 85 V 0.745040 2.569034 86 V 0.771340 2.526881 87 V 0.778579 2.228342 88 V 0.801068 2.668495 89 V 0.807655 2.459143 90 V 0.816157 2.575117 91 V 0.834058 2.514408 92 V 0.850848 2.703674 93 V 0.851711 2.261336 94 V 0.856995 2.778672 95 V 0.881768 2.805666 96 V 0.882709 2.627019 97 V 0.888641 2.728141 98 V 0.893913 2.460911 99 V 0.896007 2.577641 100 V 0.914007 2.683316 101 V 0.924706 2.583920 102 V 0.941919 2.582474 103 V 0.952622 2.695749 104 V 1.007921 2.239720 105 V 1.014828 2.431860 106 V 1.026745 2.835765 107 V 1.038044 2.336884 108 V 1.097734 3.176001 109 V 1.098722 2.941389 110 V 1.129627 2.461406 111 V 1.187451 2.701683 112 V 1.188653 3.037363 113 V 1.223255 2.411723 114 V 1.236786 2.496278 115 V 1.281779 2.619667 116 V 1.292280 2.575312 117 V 1.378407 2.658767 118 V 1.379624 2.832909 119 V 1.428362 2.612507 120 V 1.444420 2.590077 121 V 1.450991 2.632951 122 V 1.482652 2.612012 123 V 1.502739 2.854133 124 V 1.518713 2.815182 125 V 1.531068 2.760532 126 V 1.622105 2.793478 127 V 1.646988 2.764903 128 V 1.665565 2.877655 129 V 1.713882 2.911076 130 V 1.736634 2.905730 131 V 1.771994 2.929572 132 V 1.775580 3.074914 133 V 1.795642 3.099265 134 V 1.855913 3.223996 135 V 1.862892 3.107829 136 V 1.899384 3.317249 137 V 1.915596 3.229647 138 V 1.931440 3.860408 139 V 1.969229 3.391372 140 V 1.987751 3.402552 141 V 1.993941 3.617263 142 V 2.005348 3.415645 143 V 2.027535 3.666075 144 V 2.032422 3.533117 145 V 2.057475 3.452146 146 V 2.104236 3.471049 147 V 2.128639 3.540911 148 V 2.158715 3.709471 149 V 2.163783 3.696030 150 V 2.218028 3.479233 151 V 2.240143 3.497968 152 V 2.258286 3.596310 153 V 2.270180 3.522880 154 V 2.304393 3.965555 155 V 2.314254 3.629521 156 V 2.320763 3.612380 157 V 2.385470 3.744581 158 V 2.409861 3.826107 159 V 2.411496 3.714471 160 V 2.445105 3.898487 161 V 2.457655 3.856293 162 V 2.484089 3.901055 163 V 2.525437 3.951485 164 V 2.547578 4.030039 165 V 2.595620 4.300052 166 V 2.629244 4.423201 167 V 2.673312 4.227716 168 V 2.691258 4.250895 169 V 2.698568 4.367725 170 V 2.704129 4.335292 171 V 2.737029 4.261356 172 V 2.756536 4.301604 173 V 2.833953 4.415539 174 V 2.849199 4.641339 175 V 2.859939 4.635468 176 V 2.945424 4.770662 177 V 3.118500 4.888365 178 V 3.142439 4.867326 179 V 4.014536 10.856290 180 V 4.145404 10.684768 181 V 4.149619 10.153381 182 V 4.251752 10.325595 183 V 4.276308 10.302809 184 V 4.373828 10.564997 185 V 4.412362 10.414607 186 V 4.467999 10.422179 187 V 4.512064 10.458678 188 V 4.677958 10.784392 189 V 4.941003 11.865008 Total kinetic energy from orbitals= 4.958093327885D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.533 0.019 175.148 -1.190 -0.009 128.425 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 0.018766414 -0.018658588 0.000427413 2 6 0.018768344 0.018678856 0.000415850 3 6 -0.019798171 0.001074135 -0.007022823 4 6 -0.019803239 -0.001069226 -0.007009795 5 1 -0.000350510 0.000820287 -0.002240168 6 1 -0.000357635 -0.000823811 -0.002237804 7 1 0.004457809 -0.000256682 0.000198620 8 1 0.004456135 0.000239976 0.000199340 9 6 0.021052275 0.000014647 -0.021552927 10 6 -0.001391766 0.021157497 0.022386906 11 6 -0.001328513 -0.021177519 0.022353478 12 1 -0.000673968 -0.000004914 0.008314872 13 1 -0.003575745 -0.005364578 -0.009561113 14 1 -0.003601701 0.005360236 -0.009564940 15 1 -0.007455771 -0.000000448 -0.001848616 16 8 -0.007529879 0.017448947 -0.001532499 17 8 -0.007531283 -0.017438947 -0.001542927 18 6 -0.000919822 0.008969487 0.012515916 19 1 -0.004633442 -0.001714133 -0.004547869 20 1 0.008504760 -0.000226968 -0.003081274 21 6 -0.000903505 -0.008975116 0.012555878 22 1 0.008495139 0.000237980 -0.003080747 23 1 -0.004645926 0.001708880 -0.004544773 ------------------------------------------------------------------- Cartesian Forces: Max 0.022386906 RMS 0.010071478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015323217 RMS 0.003644319 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02367 0.02510 Eigenvalues --- 0.02912 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05785 0.06217 0.06466 Eigenvalues --- 0.08244 0.08438 0.08848 0.09480 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16231 Eigenvalues --- 0.16925 0.18886 0.23093 0.23914 0.25538 Eigenvalues --- 0.26081 0.27578 0.28271 0.29849 0.30388 Eigenvalues --- 0.31019 0.32081 0.33253 0.33973 0.35160 Eigenvalues --- 0.35181 0.36041 0.36145 0.38804 0.38927 Eigenvalues --- 0.40722 0.40994 0.43348 Eigenvectors required to have negative eigenvalues: R10 R7 D70 D72 D76 1 0.55226 0.55186 -0.18644 0.18642 0.13885 D79 R16 D68 D66 D10 1 -0.13877 -0.13843 -0.11767 0.11767 -0.11477 RFO step: Lambda0=4.424057687D-03 Lambda=-1.42182773D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190449 RMS(Int)= 0.00050392 Iteration 2 RMS(Cart)= 0.00052569 RMS(Int)= 0.00021395 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65755 -0.01365 0.00000 -0.00165 -0.00217 2.65538 R2 2.62800 0.01532 0.00000 -0.00358 -0.00383 2.62417 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62787 0.01532 0.00000 -0.00354 -0.00378 2.62408 R5 2.05103 0.00171 0.00000 0.00358 0.00358 2.05461 R6 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R7 4.05370 0.00080 0.00000 0.17490 0.17507 4.22877 R8 2.84855 0.00306 0.00000 0.00839 0.00851 2.85707 R9 2.05906 -0.00043 0.00000 -0.00089 -0.00089 2.05817 R10 4.05161 0.00080 0.00000 0.17522 0.17539 4.22699 R11 2.84872 0.00303 0.00000 0.00830 0.00843 2.85715 R12 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R13 2.07411 -0.00233 0.00000 -0.00114 -0.00141 2.07270 R14 2.74460 -0.01321 0.00000 -0.03748 -0.03753 2.70707 R15 2.74453 -0.01322 0.00000 -0.03747 -0.03752 2.70701 R16 2.64736 0.00402 0.00000 -0.01765 -0.01711 2.63025 R17 2.02850 0.00229 0.00000 0.00378 0.00378 2.03228 R18 2.66917 -0.00858 0.00000 -0.02617 -0.02637 2.64280 R19 2.02845 0.00229 0.00000 0.00379 0.00379 2.03224 R20 2.66890 -0.00858 0.00000 -0.02609 -0.02628 2.64262 R21 4.29102 0.00203 0.00000 0.05779 0.05785 4.34887 R22 4.29147 0.00203 0.00000 0.05770 0.05776 4.34922 R23 2.09780 -0.00669 0.00000 -0.01454 -0.01454 2.08325 R24 2.09496 -0.00750 0.00000 -0.01620 -0.01605 2.07891 R25 2.91201 0.00339 0.00000 0.02076 0.02069 2.93270 R26 2.09496 -0.00749 0.00000 -0.01620 -0.01605 2.07892 R27 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08328 A1 2.05847 -0.00022 0.00000 0.00589 0.00565 2.06412 A2 2.09702 -0.00005 0.00000 -0.00223 -0.00238 2.09464 A3 2.11452 -0.00009 0.00000 -0.00847 -0.00855 2.10596 A4 2.05855 -0.00022 0.00000 0.00587 0.00564 2.06418 A5 2.09694 -0.00004 0.00000 -0.00218 -0.00233 2.09460 A6 2.11456 -0.00009 0.00000 -0.00850 -0.00858 2.10597 A7 2.10634 -0.00134 0.00000 -0.01236 -0.01278 2.09356 A8 1.66883 0.00668 0.00000 0.03131 0.03109 1.69991 A9 2.09777 -0.00051 0.00000 0.00059 0.00109 2.09886 A10 1.71110 0.00004 0.00000 0.00500 0.00550 1.71660 A11 2.00369 0.00024 0.00000 0.01006 0.01001 2.01370 A12 1.69683 -0.00309 0.00000 -0.03390 -0.03397 1.66286 A13 2.10623 -0.00135 0.00000 -0.01235 -0.01276 2.09347 A14 1.66925 0.00668 0.00000 0.03128 0.03105 1.70030 A15 2.09768 -0.00051 0.00000 0.00061 0.00111 2.09879 A16 1.71113 0.00004 0.00000 0.00495 0.00545 1.71658 A17 2.00359 0.00024 0.00000 0.01009 0.01003 2.01363 A18 1.69710 -0.00309 0.00000 -0.03397 -0.03403 1.66307 A19 2.02283 -0.00537 0.00000 -0.05676 -0.05656 1.96627 A20 1.88855 0.00114 0.00000 0.01768 0.01732 1.90586 A21 1.88857 0.00115 0.00000 0.01768 0.01732 1.90589 A22 1.89784 -0.00030 0.00000 0.00783 0.00759 1.90544 A23 1.89789 -0.00030 0.00000 0.00783 0.00759 1.90548 A24 1.86179 0.00451 0.00000 0.01074 0.01080 1.87259 A25 1.88109 -0.00062 0.00000 -0.00870 -0.00865 1.87244 A26 1.53338 0.00303 0.00000 0.00491 0.00424 1.53762 A27 1.79129 0.00537 0.00000 0.01992 0.01976 1.81105 A28 2.30112 -0.00511 0.00000 -0.03765 -0.03744 2.26368 A29 1.90579 -0.00241 0.00000 -0.00147 -0.00162 1.90416 A30 1.94079 0.00390 0.00000 0.03392 0.03382 1.97461 A31 1.88064 -0.00063 0.00000 -0.00862 -0.00857 1.87207 A32 1.53249 0.00303 0.00000 0.00508 0.00442 1.53691 A33 1.79118 0.00537 0.00000 0.01993 0.01978 1.81096 A34 2.30131 -0.00510 0.00000 -0.03764 -0.03743 2.26388 A35 1.90611 -0.00242 0.00000 -0.00158 -0.00174 1.90438 A36 1.94112 0.00391 0.00000 0.03387 0.03376 1.97488 A37 1.81180 -0.00011 0.00000 -0.00095 -0.00097 1.81084 A38 1.81212 -0.00010 0.00000 -0.00097 -0.00099 1.81112 A39 1.07254 -0.00008 0.00000 -0.00571 -0.00590 1.06664 A40 1.87451 0.00011 0.00000 -0.00453 -0.00453 1.86998 A41 1.87461 0.00011 0.00000 -0.00456 -0.00456 1.87005 A42 1.88386 0.00038 0.00000 -0.00513 -0.00517 1.87869 A43 1.91814 -0.00016 0.00000 0.00338 0.00376 1.92190 A44 1.96880 -0.00115 0.00000 -0.00091 -0.00127 1.96753 A45 1.84599 -0.00035 0.00000 -0.00171 -0.00183 1.84416 A46 1.91240 0.00039 0.00000 -0.00334 -0.00306 1.90934 A47 1.93002 0.00093 0.00000 0.00729 0.00711 1.93713 A48 2.14697 -0.00067 0.00000 0.00460 0.00474 2.15171 A49 1.96892 -0.00116 0.00000 -0.00097 -0.00133 1.96759 A50 1.91815 -0.00015 0.00000 0.00338 0.00377 1.92192 A51 1.88378 0.00038 0.00000 -0.00509 -0.00513 1.87866 A52 1.93008 0.00093 0.00000 0.00727 0.00709 1.93717 A53 1.91230 0.00040 0.00000 -0.00330 -0.00302 1.90928 A54 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A55 2.14677 -0.00067 0.00000 0.00465 0.00479 2.15156 D1 -0.00025 0.00000 0.00000 0.00004 0.00003 -0.00022 D2 2.96988 -0.00234 0.00000 -0.03188 -0.03215 2.93772 D3 -2.97011 0.00234 0.00000 0.03192 0.03219 -2.93793 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -2.95474 -0.00061 0.00000 -0.01146 -0.01117 -2.96591 D6 -1.16006 0.00334 0.00000 0.01122 0.01152 -1.14853 D7 0.61608 0.00369 0.00000 -0.00943 -0.00925 0.60683 D8 0.01332 -0.00296 0.00000 -0.04302 -0.04289 -0.02958 D9 1.80800 0.00098 0.00000 -0.02034 -0.02020 1.78780 D10 -2.69905 0.00134 0.00000 -0.04099 -0.04097 -2.74002 D11 2.95434 0.00061 0.00000 0.01158 0.01129 2.96563 D12 1.15993 -0.00334 0.00000 -0.01119 -0.01149 1.14844 D13 -0.61565 -0.00369 0.00000 0.00937 0.00919 -0.60646 D14 -0.01397 0.00297 0.00000 0.04317 0.04304 0.02907 D15 -1.80838 -0.00098 0.00000 0.02040 0.02025 -1.78813 D16 2.69923 -0.00134 0.00000 0.04095 0.04093 2.74016 D17 -1.01694 0.00248 0.00000 0.01740 0.01716 -0.99978 D18 1.31378 -0.00195 0.00000 -0.02334 -0.02341 1.29037 D19 -3.02759 0.00298 0.00000 0.01346 0.01351 -3.01407 D20 3.13479 0.00233 0.00000 0.02196 0.02165 -3.12674 D21 -0.81768 -0.00210 0.00000 -0.01879 -0.01891 -0.83659 D22 1.12414 0.00283 0.00000 0.01802 0.01801 1.14215 D23 1.10288 0.00276 0.00000 0.01800 0.01761 1.12049 D24 -2.84959 -0.00168 0.00000 -0.02274 -0.02295 -2.87254 D25 -0.90777 0.00326 0.00000 0.01406 0.01397 -0.89380 D26 0.58653 0.00323 0.00000 -0.01114 -0.01096 0.57557 D27 2.74921 0.00349 0.00000 0.00017 0.00018 2.74939 D28 -1.52876 0.00320 0.00000 -0.00288 -0.00285 -1.53161 D29 -2.95955 -0.00120 0.00000 -0.01835 -0.01820 -2.97775 D30 -0.79687 -0.00093 0.00000 -0.00704 -0.00707 -0.80394 D31 1.20834 -0.00122 0.00000 -0.01009 -0.01009 1.19825 D32 -1.17325 -0.00264 0.00000 -0.02738 -0.02695 -1.20020 D33 0.98943 -0.00238 0.00000 -0.01607 -0.01582 0.97361 D34 2.99464 -0.00267 0.00000 -0.01912 -0.01884 2.97580 D35 1.01680 -0.00249 0.00000 -0.01743 -0.01718 0.99962 D36 -1.31418 0.00196 0.00000 0.02345 0.02351 -1.29067 D37 3.02731 -0.00297 0.00000 -0.01339 -0.01345 3.01386 D38 -3.13494 -0.00234 0.00000 -0.02198 -0.02167 3.12658 D39 0.81727 0.00211 0.00000 0.01890 0.01902 0.83629 D40 -1.12442 -0.00283 0.00000 -0.01794 -0.01794 -1.14236 D41 -1.10306 -0.00276 0.00000 -0.01803 -0.01763 -1.12070 D42 2.84914 0.00169 0.00000 0.02285 0.02306 2.87220 D43 0.90745 -0.00325 0.00000 -0.01399 -0.01390 0.89355 D44 1.52857 -0.00320 0.00000 0.00289 0.00285 1.53142 D45 -2.74933 -0.00349 0.00000 -0.00018 -0.00019 -2.74952 D46 -0.58683 -0.00323 0.00000 0.01119 0.01100 -0.57582 D47 -1.20774 0.00122 0.00000 0.00993 0.00993 -1.19780 D48 0.79755 0.00093 0.00000 0.00687 0.00689 0.80444 D49 2.96005 0.00120 0.00000 0.01823 0.01809 2.97814 D50 -2.99418 0.00267 0.00000 0.01905 0.01877 -2.97542 D51 -0.98890 0.00237 0.00000 0.01598 0.01572 -0.97318 D52 1.17360 0.00264 0.00000 0.02734 0.02692 1.20052 D53 -2.58737 -0.00006 0.00000 -0.00314 -0.00324 -2.59061 D54 2.58766 0.00006 0.00000 0.00310 0.00320 2.59085 D55 1.56468 0.00245 0.00000 0.00746 0.00741 1.57209 D56 0.45652 0.00257 0.00000 0.01370 0.01385 0.47037 D57 -0.45617 -0.00257 0.00000 -0.01374 -0.01389 -0.47006 D58 -1.56433 -0.00246 0.00000 -0.00750 -0.00745 -1.57178 D59 2.08556 0.00575 0.00000 0.05538 0.05569 2.14126 D60 -1.98692 -0.00038 0.00000 0.00160 0.00170 -1.98522 D61 0.05710 0.00152 0.00000 0.02052 0.02055 0.07766 D62 -2.08562 -0.00575 0.00000 -0.05536 -0.05568 -2.14130 D63 1.98681 0.00038 0.00000 -0.00159 -0.00168 1.98514 D64 -0.05718 -0.00152 0.00000 -0.02050 -0.02054 -0.07772 D65 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D66 -1.80570 -0.00098 0.00000 0.02174 0.02143 -1.78427 D67 1.93340 0.00478 0.00000 0.01814 0.01789 1.95129 D68 1.80749 0.00098 0.00000 -0.02211 -0.02180 1.78569 D69 0.00171 -0.00001 0.00000 -0.00039 -0.00039 0.00132 D70 -2.54237 0.00575 0.00000 -0.00399 -0.00392 -2.54630 D71 -1.93344 -0.00478 0.00000 -0.01809 -0.01784 -1.95129 D72 2.54397 -0.00577 0.00000 0.00362 0.00356 2.54753 D73 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D74 -1.95633 -0.00009 0.00000 0.01350 0.01347 -1.94286 D75 0.03621 0.00082 0.00000 0.01265 0.01257 0.04878 D76 2.71023 -0.00651 0.00000 -0.00805 -0.00829 2.70193 D77 1.95609 0.00009 0.00000 -0.01348 -0.01345 1.94264 D78 -0.03602 -0.00082 0.00000 -0.01270 -0.01261 -0.04863 D79 -2.71141 0.00650 0.00000 0.00823 0.00849 -2.70292 D80 -1.20988 -0.00071 0.00000 -0.02203 -0.02213 -1.23201 D81 0.50788 -0.00079 0.00000 -0.02362 -0.02376 0.48413 D82 1.20942 0.00071 0.00000 0.02207 0.02217 1.23158 D83 -0.50783 0.00079 0.00000 0.02362 0.02376 -0.48407 D84 1.72199 -0.00041 0.00000 0.02538 0.02540 1.74738 D85 -2.53195 -0.00023 0.00000 0.02010 0.02019 -2.51176 D86 -0.46293 0.00052 0.00000 0.01896 0.01922 -0.44371 D87 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D88 -2.15597 0.00034 0.00000 -0.00922 -0.00937 -2.16534 D89 2.09912 0.00000 0.00000 -0.00940 -0.00945 2.08967 D90 -2.09898 0.00001 0.00000 0.00940 0.00945 -2.08953 D91 2.02811 0.00035 0.00000 0.00021 0.00010 2.02822 D92 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D93 2.15605 -0.00034 0.00000 0.00922 0.00937 2.16543 D94 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D95 -2.02812 -0.00034 0.00000 -0.00016 -0.00006 -2.02818 D96 -1.72225 0.00041 0.00000 -0.02530 -0.02532 -1.74758 D97 0.46287 -0.00052 0.00000 -0.01898 -0.01923 0.44364 D98 2.53178 0.00024 0.00000 -0.02008 -0.02017 2.51161 Item Value Threshold Converged? Maximum Force 0.015323 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121515 0.001800 NO RMS Displacement 0.031907 0.001200 NO Predicted change in Energy=-4.922367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072494 0.702867 -0.677646 2 6 0 2.072744 -0.702298 -0.677795 3 6 0 1.135573 -1.360211 0.107754 4 6 0 1.134854 1.360219 0.107893 5 1 0 2.656684 1.246900 -1.415790 6 1 0 2.657153 -1.245938 -1.416065 7 1 0 0.999842 -2.436046 0.006017 8 1 0 0.998962 2.436079 0.006517 9 6 0 -2.384125 -0.000312 0.350239 10 6 0 -0.689386 0.696157 -1.003220 11 6 0 -0.689460 -0.695713 -1.003686 12 1 0 -3.445346 -0.000275 0.066903 13 1 0 -0.419505 1.383347 -1.785204 14 1 0 -0.418671 -1.382564 -1.785624 15 1 0 -2.236974 -0.000698 1.437146 16 8 0 -1.746698 -1.153804 -0.211243 17 8 0 -1.746800 1.153580 -0.210456 18 6 0 0.709578 0.775778 1.435871 19 1 0 1.412150 1.141997 2.202411 20 1 0 -0.276332 1.169578 1.724230 21 6 0 0.709929 -0.776139 1.435727 22 1 0 -0.275787 -1.170483 1.724019 23 1 0 1.412655 -1.142122 2.202256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405166 0.000000 3 C 2.398117 1.388606 0.000000 4 C 1.388651 2.398108 2.720429 0.000000 5 H 1.087247 2.164486 3.381123 2.156483 0.000000 6 H 2.164470 1.087253 2.156453 3.381109 2.492838 7 H 3.386850 2.150488 1.089126 3.800030 4.281443 8 H 2.150483 3.386843 3.800096 1.089137 2.486996 9 C 4.627360 4.627453 3.781058 3.780607 5.484902 10 C 2.781011 3.113028 2.965365 2.236828 3.416096 11 C 3.112992 2.781370 2.237767 2.964892 3.891048 12 H 5.612069 5.612195 4.778694 4.778165 6.402234 13 H 2.810657 3.433304 3.678133 2.449568 3.101294 14 H 3.432570 2.810195 2.449705 3.677187 4.063086 15 H 4.851687 4.851690 3.871645 3.871464 5.800313 16 O 4.272117 3.874232 2.907207 3.837382 5.157915 17 O 3.874069 4.272190 3.837770 2.906540 4.566422 18 C 2.515911 2.917279 2.551041 1.511937 3.484989 19 H 2.987242 3.483302 3.274923 2.124033 3.827695 20 H 3.391727 3.846012 3.317574 2.154143 4.297475 21 C 2.917257 2.515889 1.511895 2.551025 4.001712 22 H 3.846018 3.391682 2.154123 3.317563 4.929658 23 H 3.483276 2.987283 2.123976 3.274941 4.510576 6 7 8 9 10 6 H 0.000000 7 H 2.487037 0.000000 8 H 4.281424 4.872125 0.000000 9 C 5.485062 4.183602 4.183231 0.000000 10 C 3.891208 3.699020 2.626293 2.277951 0.000000 11 C 3.416522 2.627166 3.698568 2.277846 1.391870 12 H 6.402450 5.069160 5.068663 1.098394 3.037351 13 H 4.063893 4.450930 2.516060 3.214710 1.075437 14 H 3.100957 2.516343 4.450111 3.214894 2.237527 15 H 5.800338 4.296048 4.296029 1.096823 2.972545 16 O 4.566617 3.038886 4.524747 1.432522 2.273212 17 O 5.158099 4.525076 3.038271 1.432490 1.398512 18 C 4.001740 3.527683 2.209840 3.369259 2.812934 19 H 4.510613 4.218593 2.582116 4.375742 3.858924 20 H 4.929656 4.193018 2.486149 2.774758 2.798879 21 C 3.484984 2.209844 3.527680 3.369475 3.173988 22 H 4.297436 2.486042 4.193100 2.775188 3.330652 23 H 3.827767 2.582270 4.218523 4.375984 4.251226 11 12 13 14 15 11 C 0.000000 12 H 3.037219 0.000000 13 H 2.237439 3.807942 0.000000 14 H 1.075416 3.808326 2.765911 0.000000 15 H 2.972458 1.826946 3.949976 3.949941 0.000000 16 O 1.398415 2.072052 3.267404 2.072358 2.070558 17 O 2.273118 2.072044 2.072278 3.267584 2.070561 18 C 3.173961 4.442941 3.466885 4.038491 3.047143 19 H 4.251235 5.427748 4.394802 5.062582 3.899678 20 H 3.330391 3.762703 3.518852 4.341977 2.301321 21 C 2.813449 4.443192 4.038985 3.466785 3.047219 22 H 2.799447 3.763181 4.342505 3.518947 2.301510 23 H 3.859564 5.428050 5.063066 4.394856 3.899748 16 17 18 19 20 16 O 0.000000 17 O 2.307384 0.000000 18 C 3.531226 2.981093 0.000000 19 H 4.590724 3.975051 1.102410 0.000000 20 H 3.362460 2.430132 1.100113 1.755104 0.000000 21 C 2.981637 3.531183 1.551917 2.181779 2.200399 22 H 2.430864 3.362640 2.200433 2.902680 2.340061 23 H 3.975755 4.590597 2.181743 2.284119 2.902610 21 22 23 21 C 0.000000 22 H 1.100116 0.000000 23 H 1.102422 1.755093 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067991 0.702822 -0.708106 2 6 0 2.068215 -0.702343 -0.708241 3 6 0 1.142466 -1.360230 0.090758 4 6 0 1.141795 1.360200 0.090873 5 1 0 2.641478 1.246836 -1.454610 6 1 0 2.641901 -1.246002 -1.454859 7 1 0 1.005263 -2.436064 -0.008996 8 1 0 1.004472 2.436061 -0.008545 9 6 0 -2.373344 -0.000268 0.383988 10 6 0 -0.698299 0.696156 -0.993793 11 6 0 -0.698404 -0.695715 -0.994240 12 1 0 -3.438543 -0.000216 0.115994 13 1 0 -0.439719 1.383331 -1.779599 14 1 0 -0.438937 -1.382580 -1.779996 15 1 0 -2.210525 -0.000643 1.468659 16 8 0 -1.744105 -1.153778 -0.186618 17 8 0 -1.744157 1.153606 -0.185860 18 6 0 0.735715 0.775783 1.424856 19 1 0 1.449281 1.141999 2.181174 20 1 0 -0.245925 1.169603 1.727406 21 6 0 0.736038 -0.776134 1.424728 22 1 0 -0.245422 -1.170458 1.727217 23 1 0 1.449745 -1.142120 2.181041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063557 1.0592273 0.9899680 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3019566302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\real exo\please work b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000007 -0.006246 0.000007 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486814656 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008257206 -0.006038262 0.001194114 2 6 0.008259369 0.006045753 0.001193338 3 6 -0.008636700 0.000581674 -0.003668684 4 6 -0.008632141 -0.000576024 -0.003659016 5 1 -0.000580096 0.000239598 -0.001144314 6 1 -0.000583404 -0.000241019 -0.001144028 7 1 0.002382830 -0.000225543 0.000479957 8 1 0.002378559 0.000219767 0.000479486 9 6 0.007249845 0.000004030 -0.007831409 10 6 0.000786132 0.009530324 0.009118870 11 6 0.000832276 -0.009538761 0.009114515 12 1 -0.000424538 -0.000002239 0.003739871 13 1 -0.001619898 -0.002790880 -0.004249970 14 1 -0.001643391 0.002788416 -0.004254336 15 1 -0.003958000 -0.000000453 0.000133808 16 8 -0.004058789 0.005743849 -0.001400689 17 8 -0.004060688 -0.005739069 -0.001405252 18 6 0.000192523 0.002869163 0.004843600 19 1 -0.001499650 -0.000584538 -0.001409481 20 1 0.003334300 0.000547955 -0.001790046 21 6 0.000200835 -0.002873365 0.004859443 22 1 0.003328626 -0.000541797 -0.001792319 23 1 -0.001505205 0.000581421 -0.001407460 ------------------------------------------------------------------- Cartesian Forces: Max 0.009538761 RMS 0.004098736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005752991 RMS 0.001408183 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03725 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11210 Eigenvalues --- 0.11790 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16922 0.18899 0.23090 0.23911 0.25533 Eigenvalues --- 0.26073 0.27575 0.28267 0.29834 0.30388 Eigenvalues --- 0.31002 0.32080 0.33287 0.33984 0.35160 Eigenvalues --- 0.35182 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40719 0.40993 0.43291 Eigenvectors required to have negative eigenvalues: R10 R7 D72 D70 D76 1 -0.55594 -0.55560 -0.18265 0.18264 -0.14313 D79 R16 D66 D68 D10 1 0.14308 0.13459 -0.11441 0.11438 0.11014 RFO step: Lambda0=7.645409929D-04 Lambda=-3.68601249D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02750211 RMS(Int)= 0.00035301 Iteration 2 RMS(Cart)= 0.00034672 RMS(Int)= 0.00016620 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65538 -0.00454 0.00000 0.00384 0.00357 2.65895 R2 2.62417 0.00575 0.00000 -0.00477 -0.00490 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62408 0.00575 0.00000 -0.00468 -0.00481 2.61927 R5 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R6 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R7 4.22877 0.00084 0.00000 0.12762 0.12775 4.35652 R8 2.85707 0.00125 0.00000 0.00513 0.00517 2.86224 R9 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R10 4.22699 0.00084 0.00000 0.12888 0.12902 4.35601 R11 2.85715 0.00124 0.00000 0.00504 0.00509 2.86223 R12 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R13 2.07270 -0.00059 0.00000 0.00197 0.00182 2.07451 R14 2.70707 -0.00401 0.00000 -0.01496 -0.01508 2.69200 R15 2.70701 -0.00402 0.00000 -0.01491 -0.01503 2.69199 R16 2.63025 0.00239 0.00000 -0.00821 -0.00779 2.62246 R17 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R18 2.64280 -0.00220 0.00000 -0.01153 -0.01153 2.63127 R19 2.03224 0.00090 0.00000 0.00293 0.00293 2.03517 R20 2.64262 -0.00220 0.00000 -0.01138 -0.01138 2.63125 R21 4.34887 0.00154 0.00000 0.07417 0.07417 4.42304 R22 4.34922 0.00153 0.00000 0.07390 0.07389 4.42312 R23 2.08325 -0.00213 0.00000 -0.00672 -0.00672 2.07653 R24 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R25 2.93270 0.00133 0.00000 0.01204 0.01197 2.94467 R26 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R27 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 A1 2.06412 -0.00015 0.00000 0.00349 0.00336 2.06748 A2 2.09464 0.00001 0.00000 -0.00356 -0.00384 2.09080 A3 2.10596 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A4 2.06418 -0.00015 0.00000 0.00342 0.00330 2.06748 A5 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09081 A6 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A7 2.09356 -0.00069 0.00000 -0.01167 -0.01210 2.08146 A8 1.69991 0.00291 0.00000 0.02272 0.02260 1.72251 A9 2.09886 -0.00030 0.00000 0.00087 0.00110 2.09996 A10 1.71660 0.00018 0.00000 0.01629 0.01651 1.73311 A11 2.01370 0.00020 0.00000 0.00480 0.00490 2.01860 A12 1.66286 -0.00130 0.00000 -0.02519 -0.02515 1.63771 A13 2.09347 -0.00069 0.00000 -0.01160 -0.01203 2.08144 A14 1.70030 0.00291 0.00000 0.02247 0.02234 1.72264 A15 2.09879 -0.00030 0.00000 0.00094 0.00117 2.09996 A16 1.71658 0.00018 0.00000 0.01621 0.01643 1.73301 A17 2.01363 0.00020 0.00000 0.00486 0.00496 2.01859 A18 1.66307 -0.00130 0.00000 -0.02536 -0.02532 1.63775 A19 1.96627 -0.00221 0.00000 -0.04332 -0.04328 1.92298 A20 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A21 1.90589 0.00048 0.00000 0.01017 0.01009 1.91598 A22 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A23 1.90548 -0.00011 0.00000 0.01089 0.01094 1.91641 A24 1.87259 0.00166 0.00000 0.00327 0.00294 1.87552 A25 1.87244 -0.00033 0.00000 -0.00667 -0.00665 1.86579 A26 1.53762 0.00144 0.00000 0.00804 0.00753 1.54515 A27 1.81105 0.00233 0.00000 0.03132 0.03124 1.84230 A28 2.26368 -0.00235 0.00000 -0.03646 -0.03628 2.22740 A29 1.90416 -0.00095 0.00000 -0.00053 -0.00076 1.90340 A30 1.97461 0.00161 0.00000 0.02157 0.02110 1.99571 A31 1.87207 -0.00033 0.00000 -0.00637 -0.00635 1.86572 A32 1.53691 0.00144 0.00000 0.00861 0.00812 1.54503 A33 1.81096 0.00233 0.00000 0.03141 0.03134 1.84230 A34 2.26388 -0.00235 0.00000 -0.03663 -0.03645 2.22743 A35 1.90438 -0.00095 0.00000 -0.00071 -0.00096 1.90342 A36 1.97488 0.00161 0.00000 0.02138 0.02088 1.99577 A37 1.81084 -0.00015 0.00000 -0.00260 -0.00260 1.80824 A38 1.81112 -0.00015 0.00000 -0.00274 -0.00273 1.80839 A39 1.06664 -0.00019 0.00000 -0.00782 -0.00790 1.05874 A40 1.86998 0.00008 0.00000 -0.00300 -0.00315 1.86683 A41 1.87005 0.00008 0.00000 -0.00305 -0.00321 1.86684 A42 1.87869 0.00009 0.00000 -0.00038 -0.00042 1.87828 A43 1.92190 -0.00001 0.00000 -0.00737 -0.00713 1.91477 A44 1.96753 -0.00039 0.00000 -0.00010 -0.00028 1.96725 A45 1.84416 -0.00013 0.00000 -0.00042 -0.00048 1.84369 A46 1.90934 0.00015 0.00000 -0.00239 -0.00223 1.90712 A47 1.93713 0.00030 0.00000 0.01032 0.01019 1.94731 A48 2.15171 0.00000 0.00000 0.00490 0.00473 2.15644 A49 1.96759 -0.00039 0.00000 -0.00015 -0.00033 1.96726 A50 1.92192 -0.00001 0.00000 -0.00739 -0.00715 1.91477 A51 1.87866 0.00009 0.00000 -0.00034 -0.00038 1.87828 A52 1.93717 0.00030 0.00000 0.01029 0.01015 1.94732 A53 1.90928 0.00015 0.00000 -0.00234 -0.00218 1.90711 A54 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A55 2.15156 0.00000 0.00000 0.00502 0.00485 2.15640 D1 -0.00022 0.00000 0.00000 0.00017 0.00017 -0.00005 D2 2.93772 -0.00118 0.00000 -0.03703 -0.03719 2.90054 D3 -2.93793 0.00118 0.00000 0.03721 0.03737 -2.90056 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D5 -2.96591 -0.00041 0.00000 -0.02191 -0.02163 -2.98754 D6 -1.14853 0.00144 0.00000 0.00818 0.00829 -1.14024 D7 0.60683 0.00163 0.00000 -0.00771 -0.00759 0.59925 D8 -0.02958 -0.00159 0.00000 -0.05882 -0.05865 -0.08822 D9 1.78780 0.00026 0.00000 -0.02873 -0.02872 1.75908 D10 -2.74002 0.00045 0.00000 -0.04462 -0.04460 -2.78462 D11 2.96563 0.00041 0.00000 0.02219 0.02191 2.98753 D12 1.14844 -0.00144 0.00000 -0.00814 -0.00825 1.14018 D13 -0.60646 -0.00163 0.00000 0.00741 0.00729 -0.59917 D14 0.02907 0.00160 0.00000 0.05926 0.05907 0.08814 D15 -1.78813 -0.00026 0.00000 0.02893 0.02892 -1.75921 D16 2.74016 -0.00045 0.00000 0.04448 0.04446 2.78462 D17 -0.99978 0.00104 0.00000 0.01178 0.01164 -0.98814 D18 1.29037 -0.00100 0.00000 -0.02562 -0.02567 1.26470 D19 -3.01407 0.00118 0.00000 0.00078 0.00087 -3.01321 D20 -3.12674 0.00097 0.00000 0.01418 0.01385 -3.11289 D21 -0.83659 -0.00107 0.00000 -0.02322 -0.02346 -0.86005 D22 1.14215 0.00111 0.00000 0.00318 0.00307 1.14523 D23 1.12049 0.00101 0.00000 0.01167 0.01144 1.13193 D24 -2.87254 -0.00103 0.00000 -0.02572 -0.02586 -2.89841 D25 -0.89380 0.00115 0.00000 0.00068 0.00067 -0.89313 D26 0.57557 0.00147 0.00000 -0.00819 -0.00807 0.56750 D27 2.74939 0.00157 0.00000 -0.00046 -0.00047 2.74892 D28 -1.53161 0.00147 0.00000 -0.00495 -0.00490 -1.53650 D29 -2.97775 -0.00069 0.00000 -0.02618 -0.02617 -3.00392 D30 -0.80394 -0.00059 0.00000 -0.01845 -0.01857 -0.82251 D31 1.19825 -0.00069 0.00000 -0.02293 -0.02299 1.17526 D32 -1.20020 -0.00110 0.00000 -0.01965 -0.01943 -1.21964 D33 0.97361 -0.00100 0.00000 -0.01191 -0.01183 0.96178 D34 2.97580 -0.00110 0.00000 -0.01640 -0.01626 2.95954 D35 0.99962 -0.00104 0.00000 -0.01172 -0.01158 0.98804 D36 -1.29067 0.00100 0.00000 0.02579 0.02584 -1.26483 D37 3.01386 -0.00118 0.00000 -0.00068 -0.00076 3.01311 D38 3.12658 -0.00097 0.00000 -0.01412 -0.01379 3.11278 D39 0.83629 0.00107 0.00000 0.02339 0.02363 0.85992 D40 -1.14236 -0.00111 0.00000 -0.00308 -0.00297 -1.14533 D41 -1.12070 -0.00101 0.00000 -0.01160 -0.01137 -1.13206 D42 2.87220 0.00104 0.00000 0.02591 0.02605 2.89825 D43 0.89355 -0.00115 0.00000 -0.00056 -0.00055 0.89300 D44 1.53142 -0.00147 0.00000 0.00512 0.00507 1.53649 D45 -2.74952 -0.00157 0.00000 0.00059 0.00061 -2.74891 D46 -0.57582 -0.00147 0.00000 0.00842 0.00830 -0.56752 D47 -1.19780 0.00069 0.00000 0.02256 0.02262 -1.17519 D48 0.80444 0.00058 0.00000 0.01803 0.01816 0.82259 D49 2.97814 0.00069 0.00000 0.02586 0.02585 3.00399 D50 -2.97542 0.00110 0.00000 0.01619 0.01604 -2.95937 D51 -0.97318 0.00100 0.00000 0.01166 0.01158 -0.96160 D52 1.20052 0.00110 0.00000 0.01949 0.01927 1.21980 D53 -2.59061 -0.00012 0.00000 -0.00452 -0.00455 -2.59516 D54 2.59085 0.00012 0.00000 0.00442 0.00446 2.59531 D55 1.57209 0.00081 0.00000 0.00361 0.00358 1.57568 D56 0.47037 0.00105 0.00000 0.01255 0.01259 0.48296 D57 -0.47006 -0.00106 0.00000 -0.01269 -0.01273 -0.48279 D58 -1.57178 -0.00082 0.00000 -0.00375 -0.00373 -1.57551 D59 2.14126 0.00278 0.00000 0.06260 0.06267 2.20392 D60 -1.98522 0.00028 0.00000 0.02250 0.02252 -1.96270 D61 0.07766 0.00102 0.00000 0.04317 0.04334 0.12099 D62 -2.14130 -0.00278 0.00000 -0.06253 -0.06260 -2.20389 D63 1.98514 -0.00028 0.00000 -0.02240 -0.02242 1.96271 D64 -0.07772 -0.00102 0.00000 -0.04308 -0.04325 -0.12097 D65 0.00010 0.00000 0.00000 -0.00003 -0.00004 0.00006 D66 -1.78427 -0.00053 0.00000 0.01207 0.01204 -1.77224 D67 1.95129 0.00209 0.00000 0.03288 0.03270 1.98399 D68 1.78569 0.00052 0.00000 -0.01317 -0.01313 1.77256 D69 0.00132 -0.00001 0.00000 -0.00107 -0.00106 0.00027 D70 -2.54630 0.00261 0.00000 0.01974 0.01961 -2.52669 D71 -1.95129 -0.00209 0.00000 -0.03278 -0.03260 -1.98389 D72 2.54753 -0.00262 0.00000 -0.02067 -0.02053 2.52700 D73 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00004 D74 -1.94286 0.00021 0.00000 0.01928 0.01921 -1.92365 D75 0.04878 0.00057 0.00000 0.02678 0.02679 0.07557 D76 2.70193 -0.00288 0.00000 -0.00959 -0.01009 2.69184 D77 1.94264 -0.00021 0.00000 -0.01919 -0.01911 1.92352 D78 -0.04863 -0.00057 0.00000 -0.02700 -0.02701 -0.07564 D79 -2.70292 0.00288 0.00000 0.01030 0.01083 -2.69209 D80 -1.23201 -0.00048 0.00000 -0.02822 -0.02822 -1.26023 D81 0.48413 -0.00060 0.00000 -0.03133 -0.03131 0.45281 D82 1.23158 0.00047 0.00000 0.02839 0.02839 1.25997 D83 -0.48407 0.00060 0.00000 0.03127 0.03126 -0.45281 D84 1.74738 0.00017 0.00000 0.02730 0.02734 1.77472 D85 -2.51176 0.00020 0.00000 0.02302 0.02312 -2.48863 D86 -0.44371 0.00046 0.00000 0.02536 0.02558 -0.41813 D87 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D88 -2.16534 0.00007 0.00000 0.00187 0.00178 -2.16356 D89 2.08967 -0.00004 0.00000 -0.00223 -0.00227 2.08740 D90 -2.08953 0.00004 0.00000 0.00208 0.00212 -2.08741 D91 2.02822 0.00011 0.00000 0.00405 0.00400 2.03222 D92 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D93 2.16543 -0.00007 0.00000 -0.00198 -0.00189 2.16354 D94 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D95 -2.02818 -0.00011 0.00000 -0.00411 -0.00407 -2.03225 D96 -1.74758 -0.00016 0.00000 -0.02711 -0.02715 -1.77473 D97 0.44364 -0.00046 0.00000 -0.02527 -0.02549 0.41815 D98 2.51161 -0.00020 0.00000 -0.02287 -0.02298 2.48863 Item Value Threshold Converged? Maximum Force 0.005753 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.117571 0.001800 NO RMS Displacement 0.027460 0.001200 NO Predicted change in Energy=-1.623298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111544 0.703860 -0.658227 2 6 0 2.111759 -0.703195 -0.658420 3 6 0 1.170217 -1.363923 0.114946 4 6 0 1.169761 1.364087 0.115277 5 1 0 2.677059 1.244788 -1.414465 6 1 0 2.677456 -1.243747 -1.414791 7 1 0 1.061943 -2.442945 0.015201 8 1 0 1.061178 2.443104 0.015821 9 6 0 -2.415280 -0.000362 0.341852 10 6 0 -0.731417 0.693989 -1.002747 11 6 0 -0.731283 -0.693759 -1.003052 12 1 0 -3.488925 -0.000404 0.109215 13 1 0 -0.455205 1.351604 -1.809658 14 1 0 -0.454736 -1.350996 -1.810156 15 1 0 -2.263388 -0.000626 1.429079 16 8 0 -1.797702 -1.148685 -0.231976 17 8 0 -1.797908 1.148346 -0.231410 18 6 0 0.720856 0.778978 1.438241 19 1 0 1.410219 1.141641 2.213309 20 1 0 -0.262381 1.181627 1.705703 21 6 0 0.721121 -0.779273 1.438049 22 1 0 -0.261970 -1.182329 1.705433 23 1 0 1.410612 -1.141881 2.213029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.399920 1.386059 0.000000 4 C 1.386060 2.399921 2.728010 0.000000 5 H 1.088259 2.164671 3.378616 2.150882 0.000000 6 H 2.164675 1.088259 2.150885 3.378617 2.488535 7 H 3.384900 2.140704 1.089018 3.809873 4.272226 8 H 2.140697 3.384896 3.809879 1.089018 2.468350 9 C 4.689160 4.689201 3.842730 3.842600 5.528740 10 C 2.863777 3.186587 3.016695 2.305100 3.477154 11 C 3.186519 2.863869 2.305372 3.016514 3.942590 12 H 5.696508 5.696564 4.854567 4.854402 6.472361 13 H 2.886791 3.483798 3.704077 2.519135 3.158902 14 H 3.483556 2.886700 2.519257 3.703776 4.086906 15 H 4.898282 4.898282 3.921118 3.921100 5.834793 16 O 4.346931 3.957803 2.995868 3.903901 5.210612 17 O 3.957721 4.346958 3.904001 2.995629 4.629714 18 C 2.516909 2.920178 2.558332 1.514629 3.490220 19 H 2.988182 3.484596 3.276978 2.123450 3.843992 20 H 3.384072 3.844239 3.326059 2.147970 4.287161 21 C 2.920160 2.516913 1.514631 2.558319 4.007413 22 H 3.844237 3.384075 2.147972 3.326061 4.925703 23 H 3.484562 2.988190 2.123452 3.276957 4.523140 6 7 8 9 10 6 H 0.000000 7 H 2.468367 0.000000 8 H 4.272222 4.886050 0.000000 9 C 5.528812 4.261924 4.261758 0.000000 10 C 3.942717 3.754026 2.703753 2.263949 0.000000 11 C 3.477286 2.704099 3.753788 2.263937 1.387748 12 H 6.472461 5.165776 5.165548 1.098559 3.053275 13 H 4.087216 4.475539 2.612118 3.209159 1.076966 14 H 3.158867 2.612392 4.475196 3.209218 2.215948 15 H 5.834799 4.361398 4.361405 1.097786 2.956890 16 O 4.629808 3.148615 4.597341 1.424544 2.264177 17 O 5.210699 4.597493 3.148316 1.424538 1.392409 18 C 4.007430 3.538668 2.215494 3.412447 2.841609 19 H 4.523172 4.219269 2.577711 4.409192 3.889732 20 H 4.925705 4.212974 2.489746 2.809299 2.791682 21 C 3.490227 2.215505 3.538656 3.412530 3.199664 22 H 4.287167 2.489735 4.212989 2.809474 3.327940 23 H 3.844002 2.577749 4.219236 4.409288 4.277841 11 12 13 14 15 11 C 0.000000 12 H 3.053272 0.000000 13 H 2.215929 3.835813 0.000000 14 H 1.076966 3.835934 2.702600 0.000000 15 H 2.956863 1.801105 3.948097 3.948083 0.000000 16 O 1.392396 2.072485 3.246972 2.082100 2.072198 17 O 2.264171 2.072484 2.082074 3.247039 2.072205 18 C 3.199621 4.482856 3.501409 4.058434 3.084409 19 H 4.277815 5.452805 4.439387 5.087196 3.926217 20 H 3.327806 3.789004 3.524746 4.337331 2.340571 21 C 2.841789 4.482958 4.058569 3.501477 3.084422 22 H 2.791925 3.789207 4.337513 3.524907 2.340612 23 H 3.889949 5.452932 5.087313 4.439513 3.926235 16 17 18 19 20 16 O 0.000000 17 O 2.297031 0.000000 18 C 3.584501 3.044395 0.000000 19 H 4.638509 4.033458 1.098852 0.000000 20 H 3.397376 2.472116 1.095636 1.748386 0.000000 21 C 3.044654 3.584455 1.558251 2.183070 2.209987 22 H 2.472480 3.397428 2.209992 2.907747 2.363956 23 H 4.033780 4.638430 2.183062 2.283522 2.907744 21 22 23 21 C 0.000000 22 H 1.095635 0.000000 23 H 1.098853 1.748377 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103586 0.703582 -0.716395 2 6 0 2.103674 -0.703472 -0.716397 3 6 0 1.183652 -1.364009 0.082608 4 6 0 1.183442 1.364001 0.082570 5 1 0 2.648183 1.244355 -1.487943 6 1 0 2.648354 -1.244180 -1.487932 7 1 0 1.072587 -2.443035 -0.013977 8 1 0 1.072264 2.443015 -0.014020 9 6 0 -2.394150 -0.000091 0.407631 10 6 0 -0.747759 0.693922 -0.982767 11 6 0 -0.747754 -0.693826 -0.982882 12 1 0 -3.473774 -0.000067 0.204545 13 1 0 -0.493737 1.351402 -1.797046 14 1 0 -0.493517 -1.351199 -1.797179 15 1 0 -2.212479 -0.000219 1.490280 16 8 0 -1.792651 -1.148549 -0.182768 17 8 0 -1.792642 1.148482 -0.182518 18 6 0 0.770960 0.779115 1.417436 19 1 0 1.481365 1.141822 2.173245 20 1 0 -0.204532 1.181890 1.711723 21 6 0 0.771084 -0.779136 1.417455 22 1 0 -0.204334 -1.182066 1.711772 23 1 0 1.481551 -1.141700 2.173273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097769 1.0248066 0.9593861 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1185217899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\real exo\please work b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000069 -0.005317 0.000028 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546836 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322175 -0.000251053 -0.000005200 2 6 0.001315564 0.000250365 0.000002935 3 6 -0.000982826 -0.000053287 -0.000513003 4 6 -0.000987666 0.000059489 -0.000510206 5 1 0.000002180 -0.000008954 -0.000052957 6 1 0.000001284 0.000008863 -0.000053838 7 1 0.000293224 -0.000081071 0.000326051 8 1 0.000294891 0.000081647 0.000327403 9 6 -0.000131997 -0.000001522 -0.000642101 10 6 0.000531278 0.001379102 0.001107460 11 6 0.000531482 -0.001380320 0.001107075 12 1 -0.000049293 -0.000000585 0.000215072 13 1 -0.000286713 -0.000355932 -0.000552169 14 1 -0.000292156 0.000356368 -0.000550499 15 1 -0.000254444 0.000000889 0.000341990 16 8 -0.001349585 0.000040978 -0.000354733 17 8 -0.001353070 -0.000042835 -0.000357874 18 6 0.000468364 -0.000036662 0.000447648 19 1 -0.000004275 -0.000013651 0.000041146 20 1 0.000234893 0.000224376 -0.000404916 21 6 0.000468948 0.000034716 0.000444838 22 1 0.000231758 -0.000223424 -0.000405509 23 1 -0.000004017 0.000012501 0.000041385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380320 RMS 0.000542215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013408 RMS 0.000248724 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00370 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02354 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05275 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08231 0.08348 0.08869 0.09357 0.11191 Eigenvalues --- 0.11772 0.12154 0.12716 0.15482 0.16225 Eigenvalues --- 0.16913 0.18887 0.23042 0.23904 0.25519 Eigenvalues --- 0.26041 0.27573 0.28247 0.29811 0.30387 Eigenvalues --- 0.30983 0.32068 0.33287 0.33977 0.35160 Eigenvalues --- 0.35181 0.36040 0.36144 0.38804 0.38925 Eigenvalues --- 0.40711 0.40976 0.43202 Eigenvectors required to have negative eigenvalues: R10 R7 D72 D70 D79 1 -0.55813 -0.55801 -0.18003 0.17991 0.14546 D76 R16 D66 D68 D13 1 -0.14539 0.13258 -0.11211 0.11192 -0.10538 RFO step: Lambda0=3.096284700D-06 Lambda=-2.23390571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855153 RMS(Int)= 0.00007601 Iteration 2 RMS(Cart)= 0.00006794 RMS(Int)= 0.00004317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00046 0.00045 2.61973 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00047 0.00046 2.61974 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 4.35652 0.00064 0.00000 0.02311 0.02313 4.37965 R8 2.86224 0.00009 0.00000 0.00074 0.00071 2.86295 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 4.35601 0.00064 0.00000 0.02367 0.02369 4.37970 R11 2.86223 0.00009 0.00000 0.00073 0.00070 2.86294 R12 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R13 2.07451 0.00027 0.00000 0.00174 0.00177 2.07629 R14 2.69200 -0.00013 0.00000 0.00078 0.00074 2.69274 R15 2.69199 -0.00013 0.00000 0.00080 0.00077 2.69275 R16 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R17 2.03517 0.00012 0.00000 0.00057 0.00057 2.03575 R18 2.63127 0.00053 0.00000 0.00101 0.00107 2.63235 R19 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R20 2.63125 0.00053 0.00000 0.00105 0.00111 2.63236 R21 4.42304 0.00052 0.00000 0.00031 0.00029 4.42333 R22 4.42312 0.00052 0.00000 0.00034 0.00033 4.42344 R23 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R24 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R25 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94499 R26 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R27 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 A1 2.06748 -0.00011 0.00000 0.00027 0.00026 2.06774 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09916 0.00008 0.00000 0.00009 0.00010 2.09925 A4 2.06748 -0.00010 0.00000 0.00025 0.00025 2.06773 A5 2.09081 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09917 0.00007 0.00000 0.00009 0.00009 2.09926 A7 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A8 1.72251 0.00058 0.00000 0.00445 0.00447 1.72698 A9 2.09996 -0.00011 0.00000 -0.00063 -0.00063 2.09933 A10 1.73311 0.00002 0.00000 0.00621 0.00621 1.73932 A11 2.01860 0.00000 0.00000 -0.00183 -0.00182 2.01678 A12 1.63771 -0.00025 0.00000 -0.00355 -0.00356 1.63414 A13 2.08144 -0.00005 0.00000 -0.00064 -0.00068 2.08077 A14 1.72264 0.00058 0.00000 0.00431 0.00433 1.72697 A15 2.09996 -0.00011 0.00000 -0.00061 -0.00061 2.09935 A16 1.73301 0.00002 0.00000 0.00626 0.00625 1.73926 A17 2.01859 0.00000 0.00000 -0.00180 -0.00179 2.01679 A18 1.63775 -0.00025 0.00000 -0.00362 -0.00363 1.63412 A19 1.92298 0.00018 0.00000 -0.00302 -0.00309 1.91990 A20 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A21 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A22 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A23 1.91641 -0.00023 0.00000 0.00257 0.00268 1.91910 A24 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A25 1.86579 -0.00010 0.00000 -0.00149 -0.00150 1.86429 A26 1.54515 0.00015 0.00000 -0.00014 -0.00018 1.54497 A27 1.84230 0.00054 0.00000 0.01946 0.01949 1.86179 A28 2.22740 -0.00024 0.00000 -0.00790 -0.00790 2.21950 A29 1.90340 -0.00017 0.00000 -0.00078 -0.00089 1.90251 A30 1.99571 0.00010 0.00000 -0.00074 -0.00080 1.99490 A31 1.86572 -0.00010 0.00000 -0.00140 -0.00140 1.86432 A32 1.54503 0.00016 0.00000 0.00007 0.00003 1.54506 A33 1.84230 0.00054 0.00000 0.01948 0.01951 1.86181 A34 2.22743 -0.00024 0.00000 -0.00797 -0.00797 2.21946 A35 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A36 1.99577 0.00010 0.00000 -0.00082 -0.00089 1.99488 A37 1.80824 0.00014 0.00000 0.01432 0.01428 1.82252 A38 1.80839 0.00013 0.00000 0.01421 0.01417 1.82256 A39 1.05874 -0.00018 0.00000 0.00253 0.00252 1.06126 A40 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86547 A41 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A42 1.87828 -0.00003 0.00000 0.00157 0.00159 1.87987 A43 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A44 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A45 1.84369 0.00003 0.00000 0.00026 0.00027 1.84395 A46 1.90712 0.00000 0.00000 0.00002 0.00000 1.90712 A47 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A48 2.15644 0.00021 0.00000 -0.00160 -0.00162 2.15482 A49 1.96726 0.00007 0.00000 0.00049 0.00049 1.96775 A50 1.91477 0.00000 0.00000 -0.00488 -0.00490 1.90987 A51 1.87828 -0.00003 0.00000 0.00156 0.00158 1.87986 A52 1.94732 -0.00006 0.00000 0.00252 0.00253 1.94985 A53 1.90711 0.00000 0.00000 0.00003 0.00001 1.90712 A54 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A55 2.15640 0.00021 0.00000 -0.00161 -0.00163 2.15477 D1 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D2 2.90054 -0.00009 0.00000 -0.00129 -0.00130 2.89924 D3 -2.90056 0.00009 0.00000 0.00134 0.00134 -2.89922 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -2.98754 -0.00015 0.00000 -0.00864 -0.00864 -2.99618 D6 -1.14024 0.00022 0.00000 0.00130 0.00131 -1.13893 D7 0.59925 0.00025 0.00000 -0.00047 -0.00048 0.59877 D8 -0.08822 -0.00025 0.00000 -0.01003 -0.01002 -0.09825 D9 1.75908 0.00012 0.00000 -0.00008 -0.00008 1.75900 D10 -2.78462 0.00015 0.00000 -0.00186 -0.00186 -2.78648 D11 2.98753 0.00015 0.00000 0.00871 0.00870 2.99623 D12 1.14018 -0.00022 0.00000 -0.00126 -0.00127 1.13891 D13 -0.59917 -0.00025 0.00000 0.00035 0.00035 -0.59882 D14 0.08814 0.00025 0.00000 0.01018 0.01017 0.09831 D15 -1.75921 -0.00012 0.00000 0.00021 0.00020 -1.75901 D16 2.78462 -0.00015 0.00000 0.00182 0.00182 2.78645 D17 -0.98814 0.00011 0.00000 0.00182 0.00182 -0.98632 D18 1.26470 -0.00010 0.00000 -0.00696 -0.00696 1.25774 D19 -3.01321 0.00010 0.00000 -0.00584 -0.00582 -3.01903 D20 -3.11289 -0.00001 0.00000 -0.00051 -0.00053 -3.11342 D21 -0.86005 -0.00022 0.00000 -0.00929 -0.00931 -0.86936 D22 1.14523 -0.00002 0.00000 -0.00816 -0.00817 1.13706 D23 1.13193 0.00004 0.00000 0.00116 0.00115 1.13308 D24 -2.89841 -0.00017 0.00000 -0.00762 -0.00764 -2.90604 D25 -0.89313 0.00003 0.00000 -0.00650 -0.00649 -0.89963 D26 0.56750 0.00029 0.00000 -0.00029 -0.00029 0.56721 D27 2.74892 0.00025 0.00000 -0.00035 -0.00035 2.74856 D28 -1.53650 0.00027 0.00000 -0.00168 -0.00168 -1.53818 D29 -3.00392 -0.00011 0.00000 -0.00809 -0.00809 -3.01201 D30 -0.82251 -0.00014 0.00000 -0.00815 -0.00815 -0.83066 D31 1.17526 -0.00012 0.00000 -0.00948 -0.00947 1.16578 D32 -1.21964 -0.00022 0.00000 -0.00322 -0.00323 -1.22287 D33 0.96178 -0.00025 0.00000 -0.00328 -0.00330 0.95848 D34 2.95954 -0.00023 0.00000 -0.00461 -0.00462 2.95492 D35 0.98804 -0.00011 0.00000 -0.00172 -0.00173 0.98631 D36 -1.26483 0.00010 0.00000 0.00707 0.00708 -1.25775 D37 3.01311 -0.00010 0.00000 0.00593 0.00591 3.01901 D38 3.11278 0.00001 0.00000 0.00060 0.00062 3.11340 D39 0.85992 0.00022 0.00000 0.00940 0.00942 0.86934 D40 -1.14533 0.00002 0.00000 0.00825 0.00825 -1.13708 D41 -1.13206 -0.00004 0.00000 -0.00105 -0.00104 -1.13310 D42 2.89825 0.00017 0.00000 0.00775 0.00777 2.90602 D43 0.89300 -0.00003 0.00000 0.00660 0.00660 0.89960 D44 1.53649 -0.00027 0.00000 0.00178 0.00178 1.53827 D45 -2.74891 -0.00025 0.00000 0.00043 0.00044 -2.74848 D46 -0.56752 -0.00029 0.00000 0.00039 0.00040 -0.56712 D47 -1.17519 0.00012 0.00000 0.00940 0.00940 -1.16579 D48 0.82259 0.00014 0.00000 0.00805 0.00805 0.83065 D49 3.00399 0.00011 0.00000 0.00801 0.00801 3.01200 D50 -2.95937 0.00023 0.00000 0.00451 0.00452 -2.95485 D51 -0.96160 0.00025 0.00000 0.00316 0.00318 -0.95842 D52 1.21980 0.00022 0.00000 0.00313 0.00314 1.22293 D53 -2.59516 -0.00007 0.00000 0.00335 0.00342 -2.59174 D54 2.59531 0.00007 0.00000 -0.00347 -0.00354 2.59177 D55 1.57568 0.00002 0.00000 0.00388 0.00388 1.57956 D56 0.48296 0.00017 0.00000 -0.00294 -0.00308 0.47988 D57 -0.48279 -0.00017 0.00000 0.00280 0.00294 -0.47986 D58 -1.57551 -0.00002 0.00000 -0.00403 -0.00402 -1.57953 D59 2.20392 0.00038 0.00000 0.03694 0.03688 2.24081 D60 -1.96270 0.00043 0.00000 0.03471 0.03467 -1.92803 D61 0.12099 0.00025 0.00000 0.03829 0.03831 0.15931 D62 -2.20389 -0.00038 0.00000 -0.03695 -0.03690 -2.24079 D63 1.96271 -0.00043 0.00000 -0.03470 -0.03466 1.92805 D64 -0.12097 -0.00025 0.00000 -0.03829 -0.03832 -0.15928 D65 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D66 -1.77224 -0.00001 0.00000 0.00477 0.00478 -1.76746 D67 1.98399 0.00049 0.00000 0.02149 0.02150 2.00549 D68 1.77256 0.00001 0.00000 -0.00521 -0.00522 1.76735 D69 0.00027 0.00000 0.00000 -0.00038 -0.00038 -0.00011 D70 -2.52669 0.00050 0.00000 0.01634 0.01634 -2.51035 D71 -1.98389 -0.00049 0.00000 -0.02155 -0.02156 -2.00545 D72 2.52700 -0.00050 0.00000 -0.01673 -0.01672 2.51028 D73 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D74 -1.92365 0.00006 0.00000 0.01615 0.01609 -1.90756 D75 0.07557 0.00013 0.00000 0.02393 0.02394 0.09951 D76 2.69184 -0.00041 0.00000 0.00718 0.00714 2.69898 D77 1.92352 -0.00006 0.00000 -0.01604 -0.01599 1.90753 D78 -0.07564 -0.00013 0.00000 -0.02392 -0.02393 -0.09957 D79 -2.69209 0.00041 0.00000 -0.00685 -0.00682 -2.69891 D80 -1.26023 -0.00019 0.00000 -0.01585 -0.01587 -1.27610 D81 0.45281 -0.00013 0.00000 -0.00661 -0.00658 0.44623 D82 1.25997 0.00019 0.00000 0.01602 0.01603 1.27600 D83 -0.45281 0.00013 0.00000 0.00658 0.00655 -0.44626 D84 1.77472 0.00015 0.00000 0.00478 0.00475 1.77947 D85 -2.48863 0.00013 0.00000 0.00440 0.00438 -2.48426 D86 -0.41813 0.00011 0.00000 0.00593 0.00591 -0.41222 D87 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D88 -2.16356 0.00000 0.00000 0.00409 0.00412 -2.15944 D89 2.08740 0.00000 0.00000 0.00225 0.00227 2.08967 D90 -2.08741 0.00000 0.00000 -0.00236 -0.00237 -2.08978 D91 2.03222 0.00000 0.00000 0.00178 0.00179 2.03402 D92 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D93 2.16354 0.00000 0.00000 -0.00417 -0.00420 2.15934 D94 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D95 -2.03225 0.00000 0.00000 -0.00187 -0.00189 -2.03413 D96 -1.77473 -0.00015 0.00000 -0.00471 -0.00468 -1.77940 D97 0.41815 -0.00011 0.00000 -0.00588 -0.00586 0.41229 D98 2.48863 -0.00013 0.00000 -0.00433 -0.00431 2.48433 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043378 0.001800 NO RMS Displacement 0.008538 0.001200 NO Predicted change in Energy=-1.119920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119010 0.704388 -0.655807 2 6 0 2.119196 -0.703663 -0.656026 3 6 0 1.176790 -1.364808 0.116372 4 6 0 1.176450 1.365055 0.116805 5 1 0 2.684552 1.244740 -1.412515 6 1 0 2.684883 -1.243632 -1.412898 7 1 0 1.074992 -2.444974 0.021745 8 1 0 1.074332 2.445217 0.022477 9 6 0 -2.427024 -0.000376 0.338789 10 6 0 -0.739939 0.694472 -1.000879 11 6 0 -0.739744 -0.694361 -1.001092 12 1 0 -3.504578 -0.000470 0.127386 13 1 0 -0.460732 1.345470 -1.812517 14 1 0 -0.460439 -1.345004 -1.812986 15 1 0 -2.256997 -0.000537 1.424277 16 8 0 -1.820581 -1.148245 -0.248638 17 8 0 -1.820863 1.147846 -0.248255 18 6 0 0.726113 0.779074 1.439321 19 1 0 1.412895 1.141726 2.216775 20 1 0 -0.257390 1.184282 1.701367 21 6 0 0.726345 -0.779349 1.439089 22 1 0 -0.257024 -1.184922 1.701071 23 1 0 1.413283 -1.142029 2.216393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408051 0.000000 3 C 2.401168 1.386305 0.000000 4 C 1.386301 2.401173 2.729863 0.000000 5 H 1.088313 2.165220 3.379435 2.151201 0.000000 6 H 2.165221 1.088312 2.151208 3.379440 2.488373 7 H 3.386374 2.140537 1.089071 3.812565 4.273380 8 H 2.140539 3.386378 3.812559 1.089071 2.468432 9 C 4.706627 4.706632 3.859873 3.859884 5.544870 10 C 2.879716 3.201306 3.027001 2.317638 3.492761 11 C 3.201280 2.879704 2.317613 3.026993 3.956664 12 H 5.721447 5.721455 4.876141 4.876145 6.498244 13 H 2.898971 3.491769 3.707789 2.530421 3.172217 14 H 3.491793 2.899032 2.530480 3.707818 4.093668 15 H 4.896233 4.896234 3.919534 3.919551 5.832410 16 O 4.372460 3.985657 3.027270 3.928412 5.232323 17 O 3.985643 4.372462 3.928397 3.027264 4.654423 18 C 2.517002 2.920560 2.559206 1.515000 3.490744 19 H 2.990250 3.486733 3.278743 2.125008 3.847008 20 H 3.381397 3.843150 3.326702 2.144624 4.284267 21 C 2.920544 2.516996 1.515006 2.559199 4.007887 22 H 3.843163 3.381411 2.144634 3.326729 4.924484 23 H 3.486665 2.990195 2.125005 3.278693 4.525678 6 7 8 9 10 6 H 0.000000 7 H 2.468435 0.000000 8 H 4.273381 4.890191 0.000000 9 C 5.544880 4.282604 4.282577 0.000000 10 C 3.956692 3.767739 2.721019 2.263576 0.000000 11 C 3.492757 2.721049 3.767694 2.263583 1.388833 12 H 6.498258 5.192228 5.192187 1.098096 3.065804 13 H 4.093658 4.482235 2.633072 3.210252 1.077270 14 H 3.172285 2.633196 4.482211 3.210236 2.212939 15 H 5.832412 4.364003 4.364001 1.098724 2.943787 16 O 4.654439 3.184173 4.622444 1.424938 2.264787 17 O 5.232333 4.622471 3.184119 1.424944 1.392977 18 C 4.007902 3.539170 2.214664 3.429429 2.847989 19 H 4.525751 4.218620 2.574618 4.424501 3.897182 20 H 4.924469 4.215196 2.486385 2.822649 2.788351 21 C 3.490739 2.214662 3.539168 3.429460 3.205555 22 H 4.284282 2.486390 4.215221 2.822740 3.326539 23 H 3.846952 2.574604 4.218588 4.424560 4.284850 11 12 13 14 15 11 C 0.000000 12 H 3.065820 0.000000 13 H 2.212955 3.852243 0.000000 14 H 1.077274 3.852220 2.690473 0.000000 15 H 2.943784 1.799552 3.938926 3.938919 0.000000 16 O 1.392984 2.072349 3.242456 2.082278 2.075172 17 O 2.264798 2.072350 2.082289 3.242443 2.075177 18 C 3.205521 4.497511 3.507685 4.061663 3.083336 19 H 4.284827 5.463671 4.448279 5.092364 3.924401 20 H 3.326447 3.798063 3.523452 4.334650 2.340726 21 C 2.848003 4.497547 4.061644 3.507764 3.083358 22 H 2.788432 3.798160 4.334706 3.523577 2.340785 23 H 3.897197 5.463741 5.092317 4.448362 3.924462 16 17 18 19 20 16 O 0.000000 17 O 2.296092 0.000000 18 C 3.612397 3.077497 0.000000 19 H 4.666647 4.066153 1.098919 0.000000 20 H 3.418592 2.499360 1.095509 1.748516 0.000000 21 C 3.077554 3.612406 1.558423 2.183272 2.211871 22 H 2.499484 3.418665 2.211866 2.909960 2.369204 23 H 4.066238 4.666660 2.183273 2.283755 2.910004 21 22 23 21 C 0.000000 22 H 1.095508 0.000000 23 H 1.098918 1.748520 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110588 0.704020 -0.723617 2 6 0 2.110598 -0.704030 -0.723603 3 6 0 1.194034 -1.364929 0.079494 4 6 0 1.194036 1.364934 0.079474 5 1 0 2.650993 1.244176 -1.498613 6 1 0 2.651013 -1.244196 -1.498585 7 1 0 1.089049 -2.445098 -0.011549 8 1 0 1.088999 2.445093 -0.011627 9 6 0 -2.400348 -0.000007 0.420123 10 6 0 -0.758168 0.694406 -0.974442 11 6 0 -0.758146 -0.694427 -0.974426 12 1 0 -3.484274 -0.000001 0.244285 13 1 0 -0.505736 1.345234 -1.794938 14 1 0 -0.505781 -1.345239 -1.794958 15 1 0 -2.194701 -0.000009 1.499430 16 8 0 -1.813697 -1.148051 -0.186743 17 8 0 -1.813690 1.148041 -0.186741 18 6 0 0.787382 0.779230 1.416189 19 1 0 1.499414 1.141924 2.170566 20 1 0 -0.186918 1.184605 1.710382 21 6 0 0.787420 -0.779194 1.416215 22 1 0 -0.186846 -1.184599 1.710477 23 1 0 1.499516 -1.141830 2.170560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093701 1.0139543 0.9497395 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6386632375 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: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\real exo\please work b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000019 -0.002116 0.000013 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665572 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038706 0.000064707 0.000006343 2 6 -0.000041713 -0.000064036 0.000006780 3 6 0.000352891 0.000046657 -0.000024697 4 6 0.000349858 -0.000045800 -0.000026761 5 1 0.000015909 0.000007204 0.000024706 6 1 0.000015841 -0.000007330 0.000024531 7 1 -0.000035772 0.000006217 0.000010266 8 1 -0.000033293 -0.000005898 0.000011970 9 6 -0.000090453 0.000000039 -0.000597353 10 6 -0.000278798 -0.000244174 0.000055309 11 6 -0.000285134 0.000244384 0.000051711 12 1 0.000069982 -0.000000184 -0.000028757 13 1 0.000049468 0.000006613 0.000045191 14 1 0.000052989 -0.000006852 0.000047213 15 1 0.000194444 0.000000608 -0.000110682 16 8 -0.000163039 0.000155785 0.000208794 17 8 -0.000163104 -0.000157687 0.000206793 18 6 0.000000780 -0.000013669 0.000016713 19 1 0.000023746 -0.000003130 -0.000048213 20 1 -0.000009288 -0.000089209 0.000076986 21 6 -0.000000176 0.000013919 0.000014374 22 1 -0.000009859 0.000088706 0.000076928 23 1 0.000023426 0.000003129 -0.000048145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597353 RMS 0.000132226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320992 RMS 0.000061678 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00209 0.00370 Eigenvalues --- 0.00703 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02903 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05483 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15475 0.16217 Eigenvalues --- 0.16906 0.18874 0.22981 0.23901 0.25513 Eigenvalues --- 0.26023 0.27567 0.28220 0.29807 0.30387 Eigenvalues --- 0.30982 0.32065 0.33281 0.33971 0.35160 Eigenvalues --- 0.35181 0.36040 0.36143 0.38803 0.38925 Eigenvalues --- 0.40708 0.40968 0.43202 Eigenvectors required to have negative eigenvalues: R10 R7 D70 D72 D76 1 -0.56354 -0.56317 0.17298 -0.17298 -0.14701 D79 R16 D66 D68 D7 1 0.14698 0.13295 -0.11393 0.11388 0.10522 RFO step: Lambda0=2.367656896D-06 Lambda=-7.96740567D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186418 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R2 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 4.37965 0.00023 0.00000 -0.00212 -0.00212 4.37753 R8 2.86295 -0.00004 0.00000 0.00025 0.00025 2.86320 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 4.37970 0.00024 0.00000 -0.00261 -0.00261 4.37709 R11 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R12 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R13 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R14 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R15 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R16 2.62451 -0.00016 0.00000 0.00067 0.00068 2.62519 R17 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R18 2.63235 -0.00001 0.00000 -0.00015 -0.00014 2.63220 R19 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R20 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R21 4.42333 0.00003 0.00000 0.01170 0.01170 4.43503 R22 4.42344 0.00003 0.00000 0.01164 0.01164 4.43508 R23 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R24 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R25 2.94499 -0.00013 0.00000 -0.00043 -0.00043 2.94456 R26 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R27 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 A1 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.09925 0.00001 0.00000 0.00010 0.00010 2.09935 A4 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A5 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A6 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A7 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A8 1.72698 0.00007 0.00000 0.00040 0.00040 1.72738 A9 2.09933 0.00002 0.00000 -0.00029 -0.00030 2.09903 A10 1.73932 -0.00002 0.00000 0.00044 0.00044 1.73976 A11 2.01678 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A12 1.63414 -0.00006 0.00000 0.00079 0.00079 1.63494 A13 2.08077 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A14 1.72697 0.00007 0.00000 0.00050 0.00050 1.72747 A15 2.09935 0.00002 0.00000 -0.00036 -0.00036 2.09899 A16 1.73926 -0.00002 0.00000 0.00048 0.00048 1.73974 A17 2.01679 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A18 1.63412 -0.00006 0.00000 0.00091 0.00092 1.63503 A19 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A20 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91616 A21 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A22 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A23 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A24 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A25 1.86429 -0.00002 0.00000 0.00001 0.00001 1.86430 A26 1.54497 -0.00007 0.00000 -0.00023 -0.00023 1.54474 A27 1.86179 0.00011 0.00000 0.00304 0.00304 1.86483 A28 2.21950 0.00003 0.00000 -0.00106 -0.00106 2.21843 A29 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A30 1.99490 -0.00001 0.00000 -0.00019 -0.00019 1.99471 A31 1.86432 -0.00002 0.00000 -0.00011 -0.00011 1.86421 A32 1.54506 -0.00007 0.00000 -0.00043 -0.00043 1.54462 A33 1.86181 0.00011 0.00000 0.00300 0.00300 1.86482 A34 2.21946 0.00003 0.00000 -0.00096 -0.00096 2.21850 A35 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A36 1.99488 -0.00001 0.00000 -0.00013 -0.00013 1.99475 A37 1.82252 0.00011 0.00000 0.00116 0.00115 1.82368 A38 1.82256 0.00011 0.00000 0.00110 0.00109 1.82366 A39 1.06126 -0.00005 0.00000 -0.00402 -0.00402 1.05724 A40 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A41 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A42 1.87987 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A43 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A44 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A45 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A46 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A47 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A48 2.15482 0.00002 0.00000 0.00101 0.00101 2.15583 A49 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A50 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A51 1.87986 -0.00001 0.00000 -0.00019 -0.00019 1.87966 A52 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A53 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A54 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A55 2.15477 0.00002 0.00000 0.00106 0.00106 2.15583 D1 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D2 2.89924 0.00001 0.00000 0.00071 0.00071 2.89995 D3 -2.89922 -0.00001 0.00000 -0.00078 -0.00078 -2.90000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99618 0.00000 0.00000 -0.00072 -0.00072 -2.99690 D6 -1.13893 0.00002 0.00000 0.00014 0.00014 -1.13879 D7 0.59877 -0.00001 0.00000 0.00144 0.00144 0.60021 D8 -0.09825 0.00001 0.00000 0.00002 0.00002 -0.09822 D9 1.75900 0.00003 0.00000 0.00089 0.00089 1.75989 D10 -2.78648 0.00000 0.00000 0.00219 0.00219 -2.78429 D11 2.99623 0.00000 0.00000 0.00061 0.00061 2.99684 D12 1.13891 -0.00002 0.00000 -0.00016 -0.00016 1.13876 D13 -0.59882 0.00001 0.00000 -0.00127 -0.00127 -0.60009 D14 0.09831 -0.00001 0.00000 -0.00021 -0.00021 0.09811 D15 -1.75901 -0.00003 0.00000 -0.00097 -0.00097 -1.75998 D16 2.78645 0.00000 0.00000 -0.00208 -0.00209 2.78436 D17 -0.98632 0.00000 0.00000 -0.00004 -0.00004 -0.98636 D18 1.25774 0.00000 0.00000 -0.00124 -0.00124 1.25650 D19 -3.01903 -0.00002 0.00000 -0.00118 -0.00118 -3.02021 D20 -3.11342 -0.00001 0.00000 -0.00025 -0.00025 -3.11367 D21 -0.86936 -0.00001 0.00000 -0.00146 -0.00146 -0.87081 D22 1.13706 -0.00003 0.00000 -0.00139 -0.00139 1.13567 D23 1.13308 0.00002 0.00000 -0.00009 -0.00009 1.13298 D24 -2.90604 0.00002 0.00000 -0.00130 -0.00130 -2.90735 D25 -0.89963 0.00000 0.00000 -0.00124 -0.00124 -0.90087 D26 0.56721 0.00000 0.00000 0.00117 0.00117 0.56838 D27 2.74856 -0.00001 0.00000 0.00045 0.00045 2.74901 D28 -1.53818 0.00002 0.00000 0.00108 0.00108 -1.53710 D29 -3.01201 0.00001 0.00000 -0.00056 -0.00056 -3.01257 D30 -0.83066 -0.00001 0.00000 -0.00127 -0.00128 -0.83193 D31 1.16578 0.00002 0.00000 -0.00065 -0.00065 1.16514 D32 -1.22287 -0.00005 0.00000 0.00027 0.00027 -1.22260 D33 0.95848 -0.00006 0.00000 -0.00045 -0.00045 0.95803 D34 2.95492 -0.00003 0.00000 0.00018 0.00018 2.95510 D35 0.98631 0.00000 0.00000 0.00007 0.00007 0.98639 D36 -1.25775 0.00000 0.00000 0.00129 0.00129 -1.25646 D37 3.01901 0.00002 0.00000 0.00122 0.00123 3.02024 D38 3.11340 0.00001 0.00000 0.00030 0.00030 3.11370 D39 0.86934 0.00001 0.00000 0.00152 0.00152 0.87086 D40 -1.13708 0.00003 0.00000 0.00145 0.00145 -1.13563 D41 -1.13310 -0.00002 0.00000 0.00015 0.00015 -1.13295 D42 2.90602 -0.00002 0.00000 0.00137 0.00137 2.90739 D43 0.89960 0.00000 0.00000 0.00130 0.00130 0.90091 D44 1.53827 -0.00002 0.00000 -0.00135 -0.00135 1.53693 D45 -2.74848 0.00001 0.00000 -0.00071 -0.00071 -2.74918 D46 -0.56712 0.00000 0.00000 -0.00143 -0.00143 -0.56855 D47 -1.16579 -0.00002 0.00000 0.00065 0.00065 -1.16513 D48 0.83065 0.00001 0.00000 0.00129 0.00129 0.83194 D49 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01257 D50 -2.95485 0.00003 0.00000 -0.00027 -0.00027 -2.95512 D51 -0.95842 0.00006 0.00000 0.00036 0.00037 -0.95805 D52 1.22293 0.00005 0.00000 -0.00035 -0.00035 1.22258 D53 -2.59174 -0.00001 0.00000 -0.00195 -0.00195 -2.59369 D54 2.59177 0.00001 0.00000 0.00190 0.00190 2.59367 D55 1.57956 0.00001 0.00000 -0.00219 -0.00219 1.57737 D56 0.47988 0.00003 0.00000 0.00166 0.00165 0.48154 D57 -0.47986 -0.00003 0.00000 -0.00168 -0.00167 -0.48153 D58 -1.57953 -0.00002 0.00000 0.00217 0.00217 -1.57736 D59 2.24081 0.00002 0.00000 0.00043 0.00043 2.24124 D60 -1.92803 0.00007 0.00000 0.00093 0.00093 -1.92710 D61 0.15931 -0.00006 0.00000 -0.00063 -0.00063 0.15868 D62 -2.24079 -0.00002 0.00000 -0.00047 -0.00047 -2.24126 D63 1.92805 -0.00007 0.00000 -0.00099 -0.00099 1.92706 D64 -0.15928 0.00006 0.00000 0.00058 0.00058 -0.15871 D65 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D66 -1.76746 0.00010 0.00000 0.00110 0.00110 -1.76636 D67 2.00549 0.00011 0.00000 0.00332 0.00332 2.00881 D68 1.76735 -0.00010 0.00000 -0.00080 -0.00080 1.76654 D69 -0.00011 0.00000 0.00000 0.00031 0.00031 0.00020 D70 -2.51035 0.00001 0.00000 0.00253 0.00253 -2.50782 D71 -2.00545 -0.00011 0.00000 -0.00342 -0.00342 -2.00887 D72 2.51028 -0.00001 0.00000 -0.00231 -0.00231 2.50797 D73 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D74 -1.90756 -0.00008 0.00000 -0.00181 -0.00181 -1.90937 D75 0.09951 -0.00005 0.00000 -0.00036 -0.00036 0.09915 D76 2.69898 -0.00004 0.00000 -0.00295 -0.00295 2.69603 D77 1.90753 0.00008 0.00000 0.00182 0.00182 1.90935 D78 -0.09957 0.00005 0.00000 0.00050 0.00050 -0.09907 D79 -2.69891 0.00004 0.00000 0.00274 0.00274 -2.69617 D80 -1.27610 -0.00002 0.00000 0.00523 0.00523 -1.27086 D81 0.44623 0.00004 0.00000 0.00519 0.00519 0.45142 D82 1.27600 0.00002 0.00000 -0.00503 -0.00503 1.27097 D83 -0.44626 -0.00004 0.00000 -0.00509 -0.00509 -0.45135 D84 1.77947 -0.00005 0.00000 -0.00552 -0.00552 1.77394 D85 -2.48426 -0.00004 0.00000 -0.00529 -0.00529 -2.48954 D86 -0.41222 -0.00004 0.00000 -0.00518 -0.00518 -0.41741 D87 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00009 D88 -2.15944 0.00001 0.00000 0.00009 0.00009 -2.15936 D89 2.08967 -0.00001 0.00000 -0.00003 -0.00003 2.08963 D90 -2.08978 0.00001 0.00000 0.00034 0.00034 -2.08943 D91 2.03402 0.00002 0.00000 0.00029 0.00029 2.03430 D92 -0.00006 0.00000 0.00000 0.00017 0.00017 0.00011 D93 2.15934 -0.00001 0.00000 0.00021 0.00021 2.15954 D94 -0.00006 0.00000 0.00000 0.00015 0.00015 0.00010 D95 -2.03413 -0.00002 0.00000 0.00003 0.00003 -2.03410 D96 -1.77940 0.00005 0.00000 0.00531 0.00531 -1.77409 D97 0.41229 0.00004 0.00000 0.00496 0.00496 0.41725 D98 2.48433 0.00004 0.00000 0.00505 0.00505 2.48938 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009777 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-2.799796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118747 0.704271 -0.656575 2 6 0 2.118966 -0.703518 -0.656776 3 6 0 1.176706 -1.364535 0.116298 4 6 0 1.176215 1.364743 0.116658 5 1 0 2.684395 1.244903 -1.412986 6 1 0 2.684785 -1.243753 -1.413346 7 1 0 1.075140 -2.444780 0.022263 8 1 0 1.074343 2.444991 0.022979 9 6 0 -2.430356 -0.000340 0.335841 10 6 0 -0.740025 0.694666 -0.998715 11 6 0 -0.739906 -0.694525 -0.998964 12 1 0 -3.507380 -0.000435 0.122212 13 1 0 -0.460613 1.344765 -1.811024 14 1 0 -0.460241 -1.344340 -1.811407 15 1 0 -2.261748 -0.000505 1.421475 16 8 0 -1.822619 -1.148029 -0.249176 17 8 0 -1.822883 1.147673 -0.248798 18 6 0 0.728228 0.778937 1.440220 19 1 0 1.416510 1.141841 2.216172 20 1 0 -0.255103 1.183324 1.704227 21 6 0 0.728440 -0.779257 1.439988 22 1 0 -0.254808 -1.183992 1.703782 23 1 0 1.416740 -1.142203 2.215907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400986 1.386521 0.000000 4 C 1.386534 2.400976 2.729278 0.000000 5 H 1.088301 2.165158 3.379498 2.151460 0.000000 6 H 2.165156 1.088302 2.151441 3.379489 2.488656 7 H 3.386216 2.140715 1.089076 3.812033 4.273570 8 H 2.140719 3.386210 3.812043 1.089077 2.468699 9 C 4.709108 4.709148 3.862657 3.862493 5.547045 10 C 2.879188 3.200885 3.026123 2.316255 3.492997 11 C 3.200900 2.879292 2.316490 3.026007 3.957099 12 H 5.723323 5.723366 4.878675 4.878505 6.499675 13 H 2.897599 3.490269 3.706169 2.528946 3.171669 14 H 3.490218 2.897608 2.529041 3.706016 4.092878 15 H 4.899360 4.899388 3.922630 3.922504 5.835198 16 O 4.373940 3.987458 3.029257 3.929487 5.233904 17 O 3.987396 4.373960 3.929633 3.029070 4.656215 18 C 2.517074 2.920482 2.558979 1.515149 3.490630 19 H 2.989527 3.486062 3.278551 2.124943 3.845639 20 H 3.382017 3.843269 3.326136 2.145218 4.285028 21 C 2.920511 2.517085 1.515140 2.558992 4.007798 22 H 3.843252 3.381995 2.145211 3.326085 4.924702 23 H 3.486177 2.989628 2.124948 3.278639 4.524830 6 7 8 9 10 6 H 0.000000 7 H 2.468682 0.000000 8 H 4.273568 4.889771 0.000000 9 C 5.547107 4.285104 4.284908 0.000000 10 C 3.957108 3.767404 2.720189 2.263027 0.000000 11 C 3.493118 2.720421 3.767284 2.263011 1.389191 12 H 6.499745 5.194642 5.194433 1.098006 3.065599 13 H 4.092933 4.481086 2.632519 3.209085 1.077286 14 H 3.171712 2.632624 4.480954 3.209106 2.212756 15 H 5.835242 4.366588 4.366434 1.098650 2.942147 16 O 4.656301 3.186259 4.623446 1.424352 2.264805 17 O 5.233942 4.623605 3.186034 1.424346 1.392901 18 C 4.007770 3.538828 2.214520 3.435634 2.848029 19 H 4.524707 4.218249 2.573979 4.431546 3.896935 20 H 4.924724 4.214462 2.487132 2.829358 2.789235 21 C 3.490638 2.214524 3.538832 3.435672 3.205637 22 H 4.285004 2.487138 4.214411 2.829365 3.326903 23 H 3.845741 2.573999 4.218308 4.431551 4.284800 11 12 13 14 15 11 C 0.000000 12 H 3.065568 0.000000 13 H 2.212724 3.850942 0.000000 14 H 1.077282 3.850977 2.689104 0.000000 15 H 2.942141 1.799913 3.937371 3.937365 0.000000 16 O 1.392880 2.072033 3.241674 2.082109 2.073818 17 O 2.264791 2.072036 2.082108 3.241707 2.073820 18 C 3.205640 4.503881 3.507719 4.061261 3.089957 19 H 4.284795 5.471212 4.447817 5.091628 3.932693 20 H 3.326950 3.805438 3.524953 4.334841 2.346917 21 C 2.848106 4.503917 4.061329 3.507684 3.089986 22 H 2.789218 3.805444 4.334839 3.524836 2.346944 23 H 3.897042 5.471211 5.091722 4.447828 3.932666 16 17 18 19 20 16 O 0.000000 17 O 2.295702 0.000000 18 C 3.615809 3.081706 0.000000 19 H 4.670482 4.070599 1.098878 0.000000 20 H 3.421710 2.504698 1.095522 1.748742 0.000000 21 C 3.081748 3.615840 1.558194 2.183236 2.211086 22 H 2.504670 3.421709 2.211089 2.909527 2.367316 23 H 4.070640 4.670488 2.183236 2.284044 2.909459 21 22 23 21 C 0.000000 22 H 1.095525 0.000000 23 H 1.098880 1.748739 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110163 0.704017 -0.725703 2 6 0 2.110237 -0.703772 -0.725813 3 6 0 1.194386 -1.364643 0.078493 4 6 0 1.194177 1.364636 0.078679 5 1 0 2.650162 1.244541 -1.500709 6 1 0 2.650294 -1.244114 -1.500907 7 1 0 1.089615 -2.444884 -0.012006 8 1 0 1.089325 2.444887 -0.011604 9 6 0 -2.403142 -0.000069 0.418867 10 6 0 -0.758480 0.694677 -0.971712 11 6 0 -0.758508 -0.694513 -0.971868 12 1 0 -3.486729 -0.000069 0.241502 13 1 0 -0.506423 1.344694 -1.792986 14 1 0 -0.506328 -1.344410 -1.793193 15 1 0 -2.198195 -0.000179 1.498231 16 8 0 -1.815493 -1.147859 -0.186136 17 8 0 -1.815517 1.147844 -0.185909 18 6 0 0.790802 0.778963 1.416570 19 1 0 1.504772 1.141849 2.168961 20 1 0 -0.183076 1.183466 1.713400 21 6 0 0.790852 -0.779231 1.416440 22 1 0 -0.183029 -1.183850 1.713111 23 1 0 1.504768 -1.142195 2.168848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100692 1.0129556 0.9488513 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5601771379 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: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\real exo\please work b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000350 -0.000010 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668689 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035708 0.000053022 0.000005438 2 6 -0.000031135 -0.000052205 0.000003983 3 6 0.000100238 0.000009518 0.000022474 4 6 0.000106325 -0.000011240 0.000024150 5 1 0.000004703 0.000004492 0.000007878 6 1 0.000004926 -0.000004290 0.000008141 7 1 -0.000027416 0.000005703 -0.000013872 8 1 -0.000028643 -0.000005872 -0.000014531 9 6 -0.000095831 0.000000201 -0.000002852 10 6 -0.000057091 -0.000130992 -0.000036334 11 6 -0.000049684 0.000130068 -0.000032998 12 1 0.000003113 0.000000409 -0.000014786 13 1 0.000023782 0.000017881 0.000032560 14 1 0.000022736 -0.000017859 0.000030980 15 1 0.000016804 -0.000000095 0.000010912 16 8 0.000011639 -0.000070043 -0.000020507 17 8 0.000012835 0.000070346 -0.000020225 18 6 -0.000005977 0.000002709 -0.000036133 19 1 0.000012052 0.000000457 -0.000006174 20 1 0.000002916 -0.000010032 0.000046708 21 6 -0.000006108 -0.000002088 -0.000034599 22 1 0.000003612 0.000010215 0.000046147 23 1 0.000011912 -0.000000307 -0.000006359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130992 RMS 0.000039378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049576 RMS 0.000012884 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04021 0.00052 0.00104 0.00209 0.00370 Eigenvalues --- 0.00461 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02290 0.02359 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09332 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15475 0.16189 Eigenvalues --- 0.16906 0.18890 0.23024 0.23902 0.25514 Eigenvalues --- 0.26020 0.27564 0.28220 0.29799 0.30387 Eigenvalues --- 0.30981 0.32063 0.33285 0.33982 0.35160 Eigenvalues --- 0.35182 0.36040 0.36144 0.38803 0.38925 Eigenvalues --- 0.40709 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R7 R10 D72 D70 D79 1 0.56738 0.56595 0.16956 -0.16888 -0.14641 D76 R16 D66 D68 D13 1 0.14575 -0.13206 0.11839 -0.11740 0.10490 RFO step: Lambda0=2.238568029D-07 Lambda=-9.79688077D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115697 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62017 -0.00004 0.00000 0.00011 0.00011 2.62028 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62015 -0.00004 0.00000 0.00024 0.00024 2.62039 R5 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 4.37753 0.00004 0.00000 -0.00275 -0.00275 4.37478 R8 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 4.37709 0.00004 0.00000 -0.00056 -0.00056 4.37653 R11 2.86322 -0.00001 0.00000 -0.00011 -0.00011 2.86311 R12 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R13 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R14 2.69164 0.00003 0.00000 0.00030 0.00029 2.69193 R15 2.69162 0.00003 0.00000 0.00037 0.00037 2.69199 R16 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R17 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03573 R18 2.63220 0.00002 0.00000 -0.00006 -0.00006 2.63214 R19 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R20 2.63216 0.00002 0.00000 0.00017 0.00017 2.63233 R21 4.43503 0.00001 0.00000 0.00842 0.00842 4.44345 R22 4.43508 0.00002 0.00000 0.00845 0.00845 4.44353 R23 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R24 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R25 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R26 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R27 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 A1 2.06750 0.00000 0.00000 -0.00003 -0.00004 2.06747 A2 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A3 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A4 2.06753 0.00000 0.00000 -0.00020 -0.00020 2.06734 A5 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A6 2.09934 0.00000 0.00000 0.00008 0.00008 2.09942 A7 2.08072 0.00000 0.00000 0.00010 0.00010 2.08083 A8 1.72738 0.00000 0.00000 0.00016 0.00016 1.72755 A9 2.09903 0.00000 0.00000 -0.00045 -0.00045 2.09859 A10 1.73976 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A11 2.01639 0.00000 0.00000 -0.00002 -0.00002 2.01637 A12 1.63494 0.00000 0.00000 0.00115 0.00115 1.63609 A13 2.08071 0.00000 0.00000 0.00018 0.00018 2.08089 A14 1.72747 0.00000 0.00000 -0.00028 -0.00028 1.72719 A15 2.09899 0.00000 0.00000 -0.00022 -0.00022 2.09877 A16 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A17 2.01638 0.00000 0.00000 0.00008 0.00008 2.01646 A18 1.63503 0.00000 0.00000 0.00067 0.00067 1.63570 A19 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A20 1.91616 0.00000 0.00000 0.00001 0.00001 1.91617 A21 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A22 1.91799 -0.00001 0.00000 -0.00006 -0.00006 1.91793 A23 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A24 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A25 1.86430 0.00000 0.00000 -0.00018 -0.00018 1.86412 A26 1.54474 -0.00002 0.00000 -0.00086 -0.00086 1.54388 A27 1.86483 0.00000 0.00000 0.00068 0.00068 1.86551 A28 2.21843 0.00001 0.00000 0.00017 0.00017 2.21860 A29 1.90222 0.00002 0.00000 0.00021 0.00021 1.90242 A30 1.99471 -0.00002 0.00000 -0.00009 -0.00009 1.99462 A31 1.86421 0.00000 0.00000 0.00030 0.00030 1.86451 A32 1.54462 -0.00002 0.00000 -0.00016 -0.00016 1.54446 A33 1.86482 0.00000 0.00000 0.00079 0.00079 1.86561 A34 2.21850 0.00001 0.00000 -0.00020 -0.00020 2.21830 A35 1.90226 0.00002 0.00000 -0.00002 -0.00002 1.90223 A36 1.99475 -0.00002 0.00000 -0.00032 -0.00032 1.99443 A37 1.82368 0.00001 0.00000 -0.00017 -0.00017 1.82350 A38 1.82366 0.00001 0.00000 -0.00006 -0.00006 1.82359 A39 1.05724 -0.00001 0.00000 -0.00237 -0.00237 1.05487 A40 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86548 A41 1.86546 -0.00001 0.00000 -0.00002 -0.00002 1.86544 A42 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A43 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A44 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96751 A45 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A46 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A47 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A48 2.15583 0.00001 0.00000 0.00008 0.00007 2.15590 A49 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A50 1.91048 0.00001 0.00000 0.00062 0.00062 1.91111 A51 1.87966 -0.00001 0.00000 -0.00029 -0.00029 1.87937 A52 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A53 1.90738 0.00000 0.00000 -0.00010 -0.00010 1.90728 A54 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A55 2.15583 0.00001 0.00000 -0.00004 -0.00005 2.15578 D1 -0.00005 0.00000 0.00000 0.00029 0.00029 0.00024 D2 2.89995 0.00000 0.00000 0.00021 0.00021 2.90016 D3 -2.90000 0.00000 0.00000 0.00008 0.00008 -2.89992 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99690 0.00001 0.00000 0.00074 0.00074 -2.99616 D6 -1.13879 0.00000 0.00000 0.00004 0.00004 -1.13875 D7 0.60021 0.00000 0.00000 0.00060 0.00060 0.60082 D8 -0.09822 0.00001 0.00000 0.00096 0.00096 -0.09727 D9 1.75989 0.00000 0.00000 0.00026 0.00026 1.76015 D10 -2.78429 0.00000 0.00000 0.00082 0.00082 -2.78347 D11 2.99684 -0.00001 0.00000 -0.00037 -0.00037 2.99647 D12 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D13 -0.60009 0.00000 0.00000 -0.00127 -0.00127 -0.60136 D14 0.09811 -0.00001 0.00000 -0.00029 -0.00029 0.09781 D15 -1.75998 0.00000 0.00000 0.00015 0.00015 -1.75982 D16 2.78436 0.00000 0.00000 -0.00120 -0.00120 2.78317 D17 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98654 D18 1.25650 0.00000 0.00000 -0.00039 -0.00039 1.25611 D19 -3.02021 -0.00002 0.00000 -0.00069 -0.00069 -3.02089 D20 -3.11367 0.00000 0.00000 -0.00019 -0.00020 -3.11386 D21 -0.87081 0.00001 0.00000 -0.00040 -0.00040 -0.87122 D22 1.13567 -0.00002 0.00000 -0.00070 -0.00070 1.13497 D23 1.13298 0.00000 0.00000 -0.00035 -0.00035 1.13263 D24 -2.90735 0.00001 0.00000 -0.00056 -0.00056 -2.90791 D25 -0.90087 -0.00002 0.00000 -0.00086 -0.00086 -0.90172 D26 0.56838 0.00000 0.00000 0.00137 0.00137 0.56975 D27 2.74901 0.00000 0.00000 0.00161 0.00161 2.75062 D28 -1.53710 0.00000 0.00000 0.00172 0.00172 -1.53538 D29 -3.01257 0.00001 0.00000 0.00053 0.00053 -3.01203 D30 -0.83193 0.00001 0.00000 0.00078 0.00078 -0.83116 D31 1.16514 0.00001 0.00000 0.00088 0.00089 1.16602 D32 -1.22260 0.00000 0.00000 0.00056 0.00056 -1.22204 D33 0.95803 0.00000 0.00000 0.00080 0.00080 0.95883 D34 2.95510 0.00000 0.00000 0.00091 0.00091 2.95601 D35 0.98639 0.00000 0.00000 0.00008 0.00008 0.98647 D36 -1.25646 0.00000 0.00000 0.00026 0.00026 -1.25620 D37 3.02024 0.00002 0.00000 0.00056 0.00056 3.02080 D38 3.11370 0.00000 0.00000 0.00005 0.00005 3.11375 D39 0.87086 -0.00001 0.00000 0.00022 0.00022 0.87108 D40 -1.13563 0.00002 0.00000 0.00052 0.00052 -1.13510 D41 -1.13295 0.00000 0.00000 0.00020 0.00020 -1.13274 D42 2.90739 -0.00001 0.00000 0.00038 0.00038 2.90777 D43 0.90091 0.00002 0.00000 0.00068 0.00068 0.90159 D44 1.53693 0.00000 0.00000 -0.00077 -0.00077 1.53616 D45 -2.74918 0.00000 0.00000 -0.00068 -0.00068 -2.74986 D46 -0.56855 0.00000 0.00000 -0.00044 -0.00044 -0.56899 D47 -1.16513 -0.00001 0.00000 -0.00093 -0.00093 -1.16606 D48 0.83194 -0.00001 0.00000 -0.00084 -0.00083 0.83110 D49 3.01257 -0.00001 0.00000 -0.00059 -0.00060 3.01198 D50 -2.95512 0.00000 0.00000 -0.00073 -0.00073 -2.95585 D51 -0.95805 0.00000 0.00000 -0.00064 -0.00064 -0.95869 D52 1.22258 0.00000 0.00000 -0.00040 -0.00040 1.22219 D53 -2.59369 0.00000 0.00000 -0.00121 -0.00121 -2.59490 D54 2.59367 0.00000 0.00000 0.00131 0.00130 2.59497 D55 1.57737 -0.00001 0.00000 -0.00133 -0.00132 1.57604 D56 0.48154 -0.00001 0.00000 0.00119 0.00119 0.48273 D57 -0.48153 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D58 -1.57736 0.00001 0.00000 0.00130 0.00130 -1.57606 D59 2.24124 0.00000 0.00000 -0.00096 -0.00096 2.24028 D60 -1.92710 0.00002 0.00000 -0.00072 -0.00072 -1.92782 D61 0.15868 0.00000 0.00000 -0.00090 -0.00090 0.15777 D62 -2.24126 0.00000 0.00000 0.00110 0.00110 -2.24016 D63 1.92706 -0.00002 0.00000 0.00094 0.00094 1.92800 D64 -0.15871 0.00000 0.00000 0.00108 0.00108 -0.15763 D65 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D66 -1.76636 0.00002 0.00000 0.00008 0.00008 -1.76627 D67 2.00881 0.00001 0.00000 0.00109 0.00109 2.00990 D68 1.76654 -0.00002 0.00000 -0.00121 -0.00121 1.76534 D69 0.00020 0.00000 0.00000 -0.00115 -0.00115 -0.00095 D70 -2.50782 -0.00001 0.00000 -0.00014 -0.00014 -2.50796 D71 -2.00887 -0.00001 0.00000 -0.00077 -0.00077 -2.00964 D72 2.50797 0.00001 0.00000 -0.00071 -0.00071 2.50725 D73 -0.00005 0.00000 0.00000 0.00029 0.00029 0.00024 D74 -1.90937 -0.00001 0.00000 -0.00109 -0.00109 -1.91046 D75 0.09915 0.00000 0.00000 -0.00085 -0.00085 0.09830 D76 2.69603 0.00002 0.00000 -0.00039 -0.00039 2.69564 D77 1.90935 0.00001 0.00000 0.00113 0.00113 1.91048 D78 -0.09907 0.00000 0.00000 0.00038 0.00038 -0.09869 D79 -2.69617 -0.00002 0.00000 0.00121 0.00121 -2.69496 D80 -1.27086 0.00001 0.00000 0.00382 0.00382 -1.26704 D81 0.45142 0.00001 0.00000 0.00342 0.00342 0.45484 D82 1.27097 -0.00001 0.00000 -0.00436 -0.00435 1.26661 D83 -0.45135 -0.00001 0.00000 -0.00378 -0.00377 -0.45512 D84 1.77394 -0.00001 0.00000 -0.00291 -0.00291 1.77103 D85 -2.48954 -0.00001 0.00000 -0.00291 -0.00291 -2.49245 D86 -0.41741 -0.00001 0.00000 -0.00318 -0.00318 -0.42059 D87 0.00009 0.00000 0.00000 -0.00050 -0.00050 -0.00041 D88 -2.15936 -0.00001 0.00000 -0.00117 -0.00117 -2.16053 D89 2.08963 -0.00001 0.00000 -0.00097 -0.00097 2.08867 D90 -2.08943 0.00001 0.00000 -0.00011 -0.00011 -2.08955 D91 2.03430 0.00000 0.00000 -0.00079 -0.00079 2.03351 D92 0.00011 0.00000 0.00000 -0.00058 -0.00058 -0.00047 D93 2.15954 0.00001 0.00000 0.00016 0.00016 2.15970 D94 0.00010 0.00000 0.00000 -0.00051 -0.00051 -0.00042 D95 -2.03410 0.00000 0.00000 -0.00031 -0.00030 -2.03441 D96 -1.77409 0.00001 0.00000 0.00367 0.00367 -1.77042 D97 0.41725 0.00001 0.00000 0.00397 0.00397 0.42122 D98 2.48938 0.00001 0.00000 0.00374 0.00374 2.49312 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006370 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-3.779123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118379 0.704231 -0.656775 2 6 0 2.118450 -0.703525 -0.657059 3 6 0 1.175958 -1.364312 0.116160 4 6 0 1.176111 1.364741 0.116850 5 1 0 2.683972 1.244917 -1.413189 6 1 0 2.684092 -1.243864 -1.413678 7 1 0 1.073791 -2.444485 0.022019 8 1 0 1.073672 2.444903 0.022919 9 6 0 -2.431893 -0.000497 0.334501 10 6 0 -0.739947 0.694578 -0.998170 11 6 0 -0.739511 -0.694639 -0.998243 12 1 0 -3.508506 -0.000628 0.118841 13 1 0 -0.459806 1.344764 -1.810123 14 1 0 -0.459667 -1.344323 -1.810730 15 1 0 -2.265092 -0.000568 1.420424 16 8 0 -1.822940 -1.148294 -0.249418 17 8 0 -1.823330 1.147691 -0.249138 18 6 0 0.729305 0.779021 1.440785 19 1 0 1.418615 1.141791 2.215912 20 1 0 -0.253690 1.183267 1.706347 21 6 0 0.729522 -0.779137 1.440508 22 1 0 -0.253245 -1.183733 1.706338 23 1 0 1.419291 -1.141999 2.215173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400928 1.386650 0.000000 4 C 1.386592 2.400971 2.729053 0.000000 5 H 1.088302 2.165174 3.379510 2.151517 0.000000 6 H 2.165181 1.088296 2.151599 3.379548 2.488782 7 H 3.386198 2.140887 1.089071 3.811779 4.273663 8 H 2.140873 3.386227 3.811729 1.089067 2.468895 9 C 4.710015 4.709890 3.863192 3.863798 5.547752 10 C 2.878658 3.200232 3.025136 2.315959 3.492612 11 C 3.200152 2.878268 2.315033 3.025572 3.956551 12 H 5.723657 5.723524 4.878919 4.879536 6.499638 13 H 2.896124 3.488905 3.704778 2.527814 3.170311 14 H 3.489199 2.896251 2.527563 3.705450 4.092025 15 H 4.901664 4.901584 3.924503 3.924952 5.837280 16 O 4.373989 3.987298 3.028812 3.929860 5.233936 17 O 3.987467 4.373904 3.929291 3.029472 4.656205 18 C 2.516918 2.920379 2.558907 1.515093 3.490408 19 H 2.988889 3.485530 3.278474 2.124753 3.844755 20 H 3.382386 3.843530 3.326071 2.145639 4.285460 21 C 2.920257 2.516868 1.515135 2.558853 4.007526 22 H 3.843607 3.382482 2.145670 3.326297 4.925144 23 H 3.485021 2.988444 2.124732 3.278085 4.523472 6 7 8 9 10 6 H 0.000000 7 H 2.468964 0.000000 8 H 4.273672 4.889388 0.000000 9 C 5.547557 4.284921 4.285563 0.000000 10 C 3.956545 3.766184 2.719463 2.263144 0.000000 11 C 3.492175 2.718631 3.766581 2.263227 1.389217 12 H 6.499425 5.194157 5.194823 1.098001 3.065281 13 H 4.091731 4.479629 2.630951 3.209090 1.077260 14 H 3.170325 2.630744 4.480138 3.208981 2.212674 15 H 5.837151 4.367654 4.368146 1.098659 2.942599 16 O 4.655961 3.185096 4.623375 1.424508 2.264879 17 O 5.233788 4.622831 3.185812 1.424541 1.392867 18 C 4.007644 3.538723 2.214519 3.438704 2.848567 19 H 4.524014 4.218227 2.574161 4.435193 3.897398 20 H 4.925047 4.214232 2.487478 2.833342 2.790999 21 C 3.490371 2.214501 3.538705 3.438616 3.205983 22 H 4.285564 2.487459 4.214453 2.833460 3.328558 23 H 3.844301 2.574056 4.217973 4.435264 4.284961 11 12 13 14 15 11 C 0.000000 12 H 3.065431 0.000000 13 H 2.212815 3.850396 0.000000 14 H 1.077283 3.850219 2.689088 0.000000 15 H 2.942631 1.800055 3.937690 3.937714 0.000000 16 O 1.392968 2.072170 3.241801 2.081979 2.073920 17 O 2.264951 2.072164 2.081996 3.241648 2.073907 18 C 3.205924 4.507154 3.507485 4.061354 3.094283 19 H 4.284947 5.475340 4.447316 5.091419 3.937954 20 H 3.328267 3.809936 3.526205 4.336009 2.351373 21 C 2.848281 4.507079 4.061042 3.507728 3.094234 22 H 2.791133 3.810067 4.336066 3.526779 2.351415 23 H 3.896998 5.475447 5.090972 4.447393 3.938167 16 17 18 19 20 16 O 0.000000 17 O 2.295985 0.000000 18 C 3.617359 3.083456 0.000000 19 H 4.672260 4.072678 1.098896 0.000000 20 H 3.423994 2.507779 1.095545 1.748709 0.000000 21 C 3.083373 3.617267 1.558159 2.183132 2.210974 22 H 2.508023 3.424119 2.210957 2.909097 2.367001 23 H 4.072629 4.672268 2.183134 2.283790 2.909404 21 22 23 21 C 0.000000 22 H 1.095534 0.000000 23 H 1.098888 1.748723 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109691 0.703436 -0.727015 2 6 0 2.109447 -0.704321 -0.726601 3 6 0 1.193608 -1.364507 0.078502 4 6 0 1.194377 1.364545 0.077829 5 1 0 2.649392 1.243619 -1.502466 6 1 0 2.648954 -1.245162 -1.501720 7 1 0 1.088069 -2.444703 -0.011578 8 1 0 1.089043 2.444685 -0.013106 9 6 0 -2.404453 0.000259 0.418540 10 6 0 -0.758581 0.694284 -0.971156 11 6 0 -0.758449 -0.694933 -0.970553 12 1 0 -3.487768 0.000274 0.239560 13 1 0 -0.506030 1.344008 -1.792476 14 1 0 -0.506495 -1.345080 -1.791750 15 1 0 -2.200876 0.000679 1.498173 16 8 0 -1.815926 -1.147967 -0.185148 17 8 0 -1.815808 1.148018 -0.185996 18 6 0 0.792655 0.779578 1.416463 19 1 0 1.507965 1.142566 2.167557 20 1 0 -0.180669 1.184184 1.715048 21 6 0 0.792524 -0.778580 1.416954 22 1 0 -0.180739 -1.182816 1.716201 23 1 0 1.508119 -1.141224 2.167932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126936 0.9486281 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5226892546 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: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\real exo\please work b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000218 -0.000191 0.000052 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668959 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013642 -0.000013043 -0.000006433 2 6 -0.000010488 0.000009364 -0.000000945 3 6 0.000002781 0.000012778 0.000002155 4 6 -0.000026487 -0.000005056 -0.000005790 5 1 0.000000389 -0.000001285 -0.000000396 6 1 -0.000000645 0.000000421 -0.000001543 7 1 -0.000001598 0.000000385 -0.000006406 8 1 0.000006510 0.000001041 -0.000001437 9 6 0.000044347 -0.000001197 -0.000039227 10 6 0.000023719 0.000031343 0.000021745 11 6 -0.000018957 -0.000027848 0.000007104 12 1 0.000001088 -0.000001630 -0.000003351 13 1 -0.000007771 0.000001969 -0.000006108 14 1 0.000002723 -0.000002156 0.000003075 15 1 0.000010064 0.000000061 -0.000003740 16 8 -0.000009262 0.000050480 0.000018344 17 8 -0.000018443 -0.000052212 0.000015296 18 6 0.000007007 0.000004779 0.000016439 19 1 -0.000003706 -0.000001639 0.000000706 20 1 -0.000006917 0.000004881 -0.000010481 21 6 0.000006356 -0.000006910 0.000007013 22 1 -0.000011234 -0.000005584 -0.000007648 23 1 -0.000003118 0.000001057 0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052212 RMS 0.000015117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044487 RMS 0.000006181 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03930 0.00054 0.00118 0.00209 0.00369 Eigenvalues --- 0.00513 0.01368 0.01411 0.01475 0.01492 Eigenvalues --- 0.01795 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05462 0.06154 0.06462 Eigenvalues --- 0.08225 0.08331 0.08875 0.09338 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15476 0.16200 Eigenvalues --- 0.16906 0.18891 0.23006 0.23902 0.25515 Eigenvalues --- 0.26019 0.27562 0.28221 0.29801 0.30387 Eigenvalues --- 0.30981 0.32065 0.33286 0.33981 0.35160 Eigenvalues --- 0.35182 0.36040 0.36144 0.38804 0.38925 Eigenvalues --- 0.40709 0.40974 0.43198 Eigenvectors required to have negative eigenvalues: R7 R10 D72 D70 D79 1 0.56680 0.56321 0.17233 -0.17101 -0.14908 D76 R16 D66 D68 D13 1 0.14781 -0.13154 0.11643 -0.11480 0.10639 RFO step: Lambda0=1.056472568D-08 Lambda=-1.15614612D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041727 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62028 0.00001 0.00000 0.00013 0.00013 2.62041 R3 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R4 2.62039 0.00000 0.00000 -0.00020 -0.00020 2.62019 R5 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R6 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R7 4.37478 -0.00001 0.00000 0.00294 0.00294 4.37772 R8 2.86319 0.00000 0.00000 -0.00011 -0.00011 2.86308 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 4.37653 -0.00001 0.00000 -0.00253 -0.00253 4.37400 R11 2.86311 0.00000 0.00000 0.00013 0.00013 2.86324 R12 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R13 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 R14 2.69193 -0.00004 0.00000 -0.00007 -0.00007 2.69186 R15 2.69199 -0.00004 0.00000 -0.00027 -0.00027 2.69173 R16 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R17 2.03573 0.00000 0.00000 0.00006 0.00006 2.03579 R18 2.63214 -0.00001 0.00000 0.00025 0.00025 2.63239 R19 2.03577 0.00000 0.00000 -0.00007 -0.00007 2.03570 R20 2.63233 -0.00002 0.00000 -0.00033 -0.00033 2.63200 R21 4.44345 0.00000 0.00000 -0.00099 -0.00099 4.44246 R22 4.44353 -0.00001 0.00000 -0.00127 -0.00127 4.44226 R23 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R24 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R25 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R26 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R27 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 A1 2.06747 0.00000 0.00000 -0.00020 -0.00020 2.06727 A2 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A3 2.09936 0.00000 0.00000 0.00009 0.00009 2.09945 A4 2.06734 0.00000 0.00000 0.00021 0.00021 2.06755 A5 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A6 2.09942 0.00000 0.00000 -0.00009 -0.00009 2.09932 A7 2.08083 0.00000 0.00000 0.00006 0.00006 2.08089 A8 1.72755 0.00000 0.00000 -0.00057 -0.00057 1.72697 A9 2.09859 0.00000 0.00000 0.00038 0.00038 2.09896 A10 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73923 A11 2.01637 0.00000 0.00000 0.00015 0.00015 2.01652 A12 1.63609 0.00000 0.00000 -0.00070 -0.00070 1.63538 A13 2.08089 0.00000 0.00000 -0.00013 -0.00013 2.08075 A14 1.72719 0.00000 0.00000 0.00052 0.00052 1.72771 A15 2.09877 0.00000 0.00000 -0.00021 -0.00021 2.09856 A16 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A17 2.01646 0.00000 0.00000 -0.00012 -0.00012 2.01634 A18 1.63570 0.00000 0.00000 0.00051 0.00051 1.63621 A19 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A20 1.91617 0.00000 0.00000 -0.00007 -0.00007 1.91610 A21 1.91612 0.00000 0.00000 0.00008 0.00008 1.91620 A22 1.91793 0.00000 0.00000 -0.00010 -0.00010 1.91782 A23 1.91787 0.00000 0.00000 0.00008 0.00008 1.91795 A24 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A25 1.86412 0.00000 0.00000 0.00059 0.00059 1.86471 A26 1.54388 0.00000 0.00000 0.00088 0.00088 1.54475 A27 1.86551 0.00001 0.00000 0.00014 0.00014 1.86564 A28 2.21860 0.00000 0.00000 -0.00038 -0.00038 2.21821 A29 1.90242 -0.00001 0.00000 -0.00034 -0.00034 1.90209 A30 1.99462 0.00000 0.00000 -0.00029 -0.00029 1.99433 A31 1.86451 0.00000 0.00000 -0.00062 -0.00062 1.86388 A32 1.54446 0.00000 0.00000 -0.00093 -0.00093 1.54353 A33 1.86561 0.00001 0.00000 -0.00016 -0.00016 1.86545 A34 2.21830 0.00000 0.00000 0.00054 0.00054 2.21884 A35 1.90223 -0.00001 0.00000 0.00025 0.00025 1.90248 A36 1.99443 0.00000 0.00000 0.00030 0.00030 1.99473 A37 1.82350 0.00000 0.00000 0.00028 0.00028 1.82379 A38 1.82359 0.00000 0.00000 -0.00001 -0.00001 1.82358 A39 1.05487 0.00001 0.00000 0.00033 0.00033 1.05520 A40 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86543 A41 1.86544 0.00001 0.00000 0.00006 0.00006 1.86551 A42 1.87944 0.00000 0.00000 -0.00006 -0.00006 1.87937 A43 1.91110 -0.00001 0.00000 -0.00006 -0.00006 1.91104 A44 1.96751 0.00000 0.00000 0.00003 0.00003 1.96754 A45 1.84423 0.00000 0.00000 0.00008 0.00008 1.84431 A46 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A47 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A48 2.15590 -0.00001 0.00000 -0.00024 -0.00024 2.15566 A49 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A50 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A51 1.87937 0.00000 0.00000 0.00016 0.00016 1.87953 A52 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A53 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A54 1.84427 0.00000 0.00000 -0.00005 -0.00005 1.84422 A55 2.15578 -0.00001 0.00000 0.00015 0.00015 2.15593 D1 0.00024 0.00000 0.00000 -0.00074 -0.00074 -0.00050 D2 2.90016 0.00000 0.00000 -0.00036 -0.00036 2.89980 D3 -2.89992 0.00000 0.00000 -0.00038 -0.00038 -2.90030 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99616 0.00000 0.00000 -0.00046 -0.00046 -2.99663 D6 -1.13875 0.00000 0.00000 -0.00017 -0.00017 -1.13892 D7 0.60082 0.00000 0.00000 0.00071 0.00071 0.60153 D8 -0.09727 0.00000 0.00000 -0.00083 -0.00083 -0.09810 D9 1.76015 0.00000 0.00000 -0.00054 -0.00054 1.75961 D10 -2.78347 0.00000 0.00000 0.00034 0.00034 -2.78313 D11 2.99647 0.00000 0.00000 -0.00048 -0.00048 2.99599 D12 1.13883 0.00000 0.00000 -0.00010 -0.00010 1.13873 D13 -0.60136 0.00000 0.00000 0.00099 0.00099 -0.60037 D14 0.09781 0.00000 0.00000 -0.00087 -0.00087 0.09695 D15 -1.75982 0.00000 0.00000 -0.00048 -0.00048 -1.76031 D16 2.78317 0.00000 0.00000 0.00061 0.00061 2.78378 D17 -0.98654 0.00000 0.00000 0.00011 0.00011 -0.98643 D18 1.25611 0.00000 0.00000 0.00021 0.00021 1.25632 D19 -3.02089 0.00000 0.00000 0.00021 0.00021 -3.02069 D20 -3.11386 0.00000 0.00000 0.00023 0.00022 -3.11364 D21 -0.87122 0.00000 0.00000 0.00033 0.00033 -0.87089 D22 1.13497 0.00001 0.00000 0.00032 0.00032 1.13529 D23 1.13263 0.00000 0.00000 0.00024 0.00024 1.13287 D24 -2.90791 0.00001 0.00000 0.00034 0.00034 -2.90757 D25 -0.90172 0.00001 0.00000 0.00033 0.00033 -0.90139 D26 0.56975 0.00000 0.00000 -0.00133 -0.00133 0.56841 D27 2.75062 0.00000 0.00000 -0.00138 -0.00138 2.74924 D28 -1.53538 0.00000 0.00000 -0.00140 -0.00140 -1.53678 D29 -3.01203 0.00000 0.00000 0.00007 0.00007 -3.01197 D30 -0.83116 0.00000 0.00000 0.00002 0.00002 -0.83114 D31 1.16602 0.00000 0.00000 0.00000 0.00000 1.16602 D32 -1.22204 0.00000 0.00000 -0.00030 -0.00030 -1.22234 D33 0.95883 0.00000 0.00000 -0.00035 -0.00035 0.95849 D34 2.95601 0.00000 0.00000 -0.00037 -0.00037 2.95565 D35 0.98647 0.00000 0.00000 0.00013 0.00013 0.98660 D36 -1.25620 0.00000 0.00000 0.00010 0.00010 -1.25611 D37 3.02080 -0.00001 0.00000 0.00010 0.00010 3.02090 D38 3.11375 0.00000 0.00000 0.00015 0.00015 3.11390 D39 0.87108 0.00000 0.00000 0.00011 0.00011 0.87119 D40 -1.13510 -0.00001 0.00000 0.00012 0.00012 -1.13498 D41 -1.13274 0.00000 0.00000 0.00014 0.00014 -1.13260 D42 2.90777 0.00000 0.00000 0.00011 0.00011 2.90788 D43 0.90159 -0.00001 0.00000 0.00011 0.00011 0.90170 D44 1.53616 0.00000 0.00000 -0.00106 -0.00106 1.53510 D45 -2.74986 0.00000 0.00000 -0.00103 -0.00103 -2.75089 D46 -0.56899 0.00000 0.00000 -0.00106 -0.00106 -0.57005 D47 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16599 D48 0.83110 0.00000 0.00000 0.00010 0.00010 0.83121 D49 3.01198 0.00000 0.00000 0.00007 0.00007 3.01205 D50 -2.95585 0.00000 0.00000 -0.00017 -0.00017 -2.95602 D51 -0.95869 0.00000 0.00000 -0.00014 -0.00014 -0.95883 D52 1.22219 0.00000 0.00000 -0.00017 -0.00017 1.22201 D53 -2.59490 0.00000 0.00000 0.00007 0.00007 -2.59482 D54 2.59497 0.00000 0.00000 -0.00031 -0.00031 2.59466 D55 1.57604 0.00001 0.00000 0.00023 0.00023 1.57627 D56 0.48273 0.00000 0.00000 -0.00016 -0.00016 0.48257 D57 -0.48274 0.00000 0.00000 0.00022 0.00022 -0.48253 D58 -1.57606 -0.00001 0.00000 -0.00017 -0.00017 -1.57623 D59 2.24028 0.00000 0.00000 0.00007 0.00007 2.24035 D60 -1.92782 0.00000 0.00000 -0.00005 -0.00005 -1.92786 D61 0.15777 0.00000 0.00000 0.00000 0.00000 0.15778 D62 -2.24016 0.00000 0.00000 -0.00044 -0.00044 -2.24059 D63 1.92800 0.00000 0.00000 -0.00053 -0.00053 1.92747 D64 -0.15763 0.00000 0.00000 -0.00046 -0.00046 -0.15809 D65 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D66 -1.76627 0.00000 0.00000 0.00146 0.00146 -1.76481 D67 2.00990 0.00000 0.00000 -0.00045 -0.00045 2.00945 D68 1.76534 0.00000 0.00000 0.00143 0.00143 1.76677 D69 -0.00095 0.00001 0.00000 0.00295 0.00295 0.00200 D70 -2.50796 0.00001 0.00000 0.00104 0.00104 -2.50692 D71 -2.00964 -0.00001 0.00000 -0.00036 -0.00036 -2.01000 D72 2.50725 0.00000 0.00000 0.00116 0.00116 2.50841 D73 0.00024 0.00000 0.00000 -0.00075 -0.00075 -0.00051 D74 -1.91046 0.00000 0.00000 0.00014 0.00014 -1.91031 D75 0.09830 0.00000 0.00000 0.00074 0.00074 0.09905 D76 2.69564 -0.00001 0.00000 -0.00083 -0.00083 2.69481 D77 1.91048 0.00000 0.00000 -0.00023 -0.00023 1.91025 D78 -0.09869 0.00000 0.00000 0.00046 0.00046 -0.09824 D79 -2.69496 0.00000 0.00000 -0.00128 -0.00128 -2.69624 D80 -1.26704 0.00000 0.00000 0.00018 0.00018 -1.26686 D81 0.45484 0.00000 0.00000 0.00007 0.00007 0.45491 D82 1.26661 0.00000 0.00000 0.00122 0.00122 1.26783 D83 -0.45512 0.00000 0.00000 0.00082 0.00082 -0.45430 D84 1.77103 0.00000 0.00000 -0.00064 -0.00064 1.77039 D85 -2.49245 0.00000 0.00000 -0.00070 -0.00070 -2.49315 D86 -0.42059 0.00000 0.00000 -0.00062 -0.00062 -0.42121 D87 -0.00041 0.00000 0.00000 0.00129 0.00129 0.00089 D88 -2.16053 0.00001 0.00000 0.00140 0.00140 -2.15913 D89 2.08867 0.00000 0.00000 0.00145 0.00145 2.09012 D90 -2.08955 0.00000 0.00000 0.00134 0.00134 -2.08821 D91 2.03351 0.00000 0.00000 0.00145 0.00145 2.03497 D92 -0.00047 0.00000 0.00000 0.00150 0.00150 0.00103 D93 2.15970 -0.00001 0.00000 0.00123 0.00123 2.16093 D94 -0.00042 0.00000 0.00000 0.00134 0.00134 0.00092 D95 -2.03441 0.00000 0.00000 0.00139 0.00139 -2.03302 D96 -1.77042 0.00000 0.00000 -0.00130 -0.00130 -1.77172 D97 0.42122 0.00000 0.00000 -0.00139 -0.00139 0.41983 D98 2.49312 0.00000 0.00000 -0.00142 -0.00142 2.49170 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001734 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-5.252495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0891 -DE/DX = 0.0 ! ! R7 R(3,11) 2.315 -DE/DX = 0.0 ! ! R8 R(3,21) 1.5151 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,10) 2.316 -DE/DX = 0.0 ! ! R11 R(4,18) 1.5151 -DE/DX = 0.0 ! ! R12 R(9,12) 1.098 -DE/DX = 0.0 ! ! R13 R(9,15) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,16) 1.4245 -DE/DX = 0.0 ! ! R15 R(9,17) 1.4245 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0773 -DE/DX = 0.0 ! ! R18 R(10,17) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0773 -DE/DX = 0.0 ! ! R20 R(11,16) 1.393 -DE/DX = 0.0 ! ! R21 R(15,20) 2.3514 -DE/DX = 0.0 ! ! R22 R(15,22) 2.3514 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4572 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7786 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.2844 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4497 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7797 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.2877 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.2225 -DE/DX = 0.0 ! ! A8 A(2,3,11) 98.981 -DE/DX = 0.0 ! ! A9 A(2,3,21) 120.2402 -DE/DX = 0.0 ! ! A10 A(7,3,11) 99.6528 -DE/DX = 0.0 ! ! A11 A(7,3,21) 115.5297 -DE/DX = 0.0 ! ! A12 A(11,3,21) 93.7408 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.2262 -DE/DX = 0.0 ! ! A14 A(1,4,10) 98.9608 -DE/DX = 0.0 ! ! A15 A(1,4,18) 120.2509 -DE/DX = 0.0 ! ! A16 A(8,4,10) 99.6517 -DE/DX = 0.0 ! ! A17 A(8,4,18) 115.5346 -DE/DX = 0.0 ! ! A18 A(10,4,18) 93.7187 -DE/DX = 0.0 ! ! A19 A(12,9,15) 110.0597 -DE/DX = 0.0 ! ! A20 A(12,9,16) 109.7885 -DE/DX = 0.0 ! ! A21 A(12,9,17) 109.7858 -DE/DX = 0.0 ! ! A22 A(15,9,16) 109.8892 -DE/DX = 0.0 ! ! A23 A(15,9,17) 109.8858 -DE/DX = 0.0 ! ! A24 A(16,9,17) 107.3902 -DE/DX = 0.0 ! ! A25 A(4,10,11) 106.806 -DE/DX = 0.0 ! ! A26 A(4,10,13) 88.4576 -DE/DX = 0.0 ! ! A27 A(4,10,17) 106.8856 -DE/DX = 0.0 ! ! A28 A(11,10,13) 127.1163 -DE/DX = 0.0 ! ! A29 A(11,10,17) 109.0009 -DE/DX = 0.0 ! ! A30 A(13,10,17) 114.2833 -DE/DX = 0.0 ! ! A31 A(3,11,10) 106.8284 -DE/DX = 0.0 ! ! A32 A(3,11,14) 88.4911 -DE/DX = 0.0 ! ! A33 A(3,11,16) 106.8914 -DE/DX = 0.0 ! ! A34 A(10,11,14) 127.0992 -DE/DX = 0.0 ! ! A35 A(10,11,16) 108.99 -DE/DX = 0.0 ! ! A36 A(14,11,16) 114.2725 -DE/DX = 0.0 ! ! A37 A(9,15,20) 104.4791 -DE/DX = 0.0 ! ! A38 A(9,15,22) 104.4842 -DE/DX = 0.0 ! ! A39 A(20,15,22) 60.4396 -DE/DX = 0.0 ! ! A40 A(9,16,11) 106.8839 -DE/DX = 0.0 ! ! A41 A(9,17,10) 106.8819 -DE/DX = 0.0 ! ! A42 A(4,18,19) 107.6839 -DE/DX = 0.0 ! ! A43 A(4,18,20) 109.4982 -DE/DX = 0.0 ! ! A44 A(4,18,21) 112.7303 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6665 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2785 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6637 -DE/DX = 0.0 ! ! A48 A(15,20,18) 123.524 -DE/DX = 0.0 ! ! A49 A(3,21,18) 112.7316 -DE/DX = 0.0 ! ! A50 A(3,21,22) 109.4984 -DE/DX = 0.0 ! ! A51 A(3,21,23) 107.68 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.663 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2791 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.669 -DE/DX = 0.0 ! ! A55 A(15,22,21) 123.5173 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0137 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 166.1671 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -166.1532 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -171.6676 -DE/DX = 0.0 ! ! D6 D(2,1,4,10) -65.2457 -DE/DX = 0.0 ! ! D7 D(2,1,4,18) 34.4242 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -5.5729 -DE/DX = 0.0 ! ! D9 D(5,1,4,10) 100.849 -DE/DX = 0.0 ! ! D10 D(5,1,4,18) -159.4811 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 171.6851 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 65.2503 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) -34.4556 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 5.6043 -DE/DX = 0.0 ! ! D15 D(6,2,3,11) -100.8305 -DE/DX = 0.0 ! ! D16 D(6,2,3,21) 159.4637 -DE/DX = 0.0 ! ! D17 D(2,3,11,10) -56.5246 -DE/DX = 0.0 ! ! D18 D(2,3,11,14) 71.9697 -DE/DX = 0.0 ! ! D19 D(2,3,11,16) -173.0845 -DE/DX = 0.0 ! ! D20 D(7,3,11,10) -178.4113 -DE/DX = 0.0 ! ! D21 D(7,3,11,14) -49.917 -DE/DX = 0.0 ! ! D22 D(7,3,11,16) 65.0288 -DE/DX = 0.0 ! ! D23 D(21,3,11,10) 64.8949 -DE/DX = 0.0 ! ! D24 D(21,3,11,14) -166.6109 -DE/DX = 0.0 ! ! D25 D(21,3,11,16) -51.665 -DE/DX = 0.0 ! ! D26 D(2,3,21,18) 32.644 -DE/DX = 0.0 ! ! D27 D(2,3,21,22) 157.5989 -DE/DX = 0.0 ! ! D28 D(2,3,21,23) -87.971 -DE/DX = 0.0 ! ! D29 D(7,3,21,18) -172.5768 -DE/DX = 0.0 ! ! D30 D(7,3,21,22) -47.6219 -DE/DX = 0.0 ! ! D31 D(7,3,21,23) 66.8081 -DE/DX = 0.0 ! ! D32 D(11,3,21,18) -70.0179 -DE/DX = 0.0 ! ! D33 D(11,3,21,22) 54.937 -DE/DX = 0.0 ! ! D34 D(11,3,21,23) 169.3671 -DE/DX = 0.0 ! ! D35 D(1,4,10,11) 56.5205 -DE/DX = 0.0 ! ! D36 D(1,4,10,13) -71.9751 -DE/DX = 0.0 ! ! D37 D(1,4,10,17) 173.0792 -DE/DX = 0.0 ! ! D38 D(8,4,10,11) 178.4048 -DE/DX = 0.0 ! ! D39 D(8,4,10,13) 49.9092 -DE/DX = 0.0 ! ! D40 D(8,4,10,17) -65.0366 -DE/DX = 0.0 ! ! D41 D(18,4,10,11) -64.9015 -DE/DX = 0.0 ! ! D42 D(18,4,10,13) 166.603 -DE/DX = 0.0 ! ! D43 D(18,4,10,17) 51.6572 -DE/DX = 0.0 ! ! D44 D(1,4,18,19) 88.0156 -DE/DX = 0.0 ! ! D45 D(1,4,18,20) -157.5553 -DE/DX = 0.0 ! ! D46 D(1,4,18,21) -32.6006 -DE/DX = 0.0 ! ! D47 D(8,4,18,19) -66.8103 -DE/DX = 0.0 ! ! D48 D(8,4,18,20) 47.6188 -DE/DX = 0.0 ! ! D49 D(8,4,18,21) 172.5735 -DE/DX = 0.0 ! ! D50 D(10,4,18,19) -169.3578 -DE/DX = 0.0 ! ! D51 D(10,4,18,20) -54.9287 -DE/DX = 0.0 ! ! D52 D(10,4,18,21) 70.0261 -DE/DX = 0.0 ! ! D53 D(12,9,15,20) -148.6766 -DE/DX = 0.0 ! ! D54 D(12,9,15,22) 148.6811 -DE/DX = 0.0 ! ! D55 D(16,9,15,20) 90.3005 -DE/DX = 0.0 ! ! D56 D(16,9,15,22) 27.6582 -DE/DX = 0.0 ! ! D57 D(17,9,15,20) -27.6592 -DE/DX = 0.0 ! ! D58 D(17,9,15,22) -90.3016 -DE/DX = 0.0 ! ! D59 D(12,9,16,11) 128.3584 -DE/DX = 0.0 ! ! D60 D(15,9,16,11) -110.4558 -DE/DX = 0.0 ! ! D61 D(17,9,16,11) 9.0398 -DE/DX = 0.0 ! ! D62 D(12,9,17,10) -128.3516 -DE/DX = 0.0 ! ! D63 D(15,9,17,10) 110.4665 -DE/DX = 0.0 ! ! D64 D(16,9,17,10) -9.0313 -DE/DX = 0.0 ! ! D65 D(4,10,11,3) 0.0009 -DE/DX = 0.0 ! ! D66 D(4,10,11,14) -101.2 -DE/DX = 0.0 ! ! D67 D(4,10,11,16) 115.1589 -DE/DX = 0.0 ! ! D68 D(13,10,11,3) 101.1463 -DE/DX = 0.0 ! ! D69 D(13,10,11,14) -0.0546 -DE/DX = 0.0 ! ! D70 D(13,10,11,16) -143.6957 -DE/DX = 0.0 ! ! D71 D(17,10,11,3) -115.144 -DE/DX = 0.0 ! ! D72 D(17,10,11,14) 143.6551 -DE/DX = 0.0 ! ! D73 D(17,10,11,16) 0.0139 -DE/DX = 0.0 ! ! D74 D(4,10,17,9) -109.4611 -DE/DX = 0.0 ! ! D75 D(11,10,17,9) 5.6324 -DE/DX = 0.0 ! ! D76 D(13,10,17,9) 154.4489 -DE/DX = 0.0 ! ! D77 D(3,11,16,9) 109.4625 -DE/DX = 0.0 ! ! D78 D(10,11,16,9) -5.6547 -DE/DX = 0.0 ! ! D79 D(14,11,16,9) -154.4098 -DE/DX = 0.0 ! ! D80 D(9,15,20,18) -72.5962 -DE/DX = 0.0 ! ! D81 D(22,15,20,18) 26.0605 -DE/DX = 0.0 ! ! D82 D(9,15,22,21) 72.5715 -DE/DX = 0.0 ! ! D83 D(20,15,22,21) -26.0766 -DE/DX = 0.0 ! ! D84 D(4,18,20,15) 101.4725 -DE/DX = 0.0 ! ! D85 D(19,18,20,15) -142.8068 -DE/DX = 0.0 ! ! D86 D(21,18,20,15) -24.0978 -DE/DX = 0.0 ! ! D87 D(4,18,21,3) -0.0234 -DE/DX = 0.0 ! ! D88 D(4,18,21,22) -123.7893 -DE/DX = 0.0 ! ! D89 D(4,18,21,23) 119.6718 -DE/DX = 0.0 ! ! D90 D(19,18,21,3) -119.7222 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.5118 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) -0.027 -DE/DX = 0.0 ! ! D93 D(20,18,21,3) 123.742 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) -0.024 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5629 -DE/DX = 0.0 ! ! D96 D(3,21,22,15) -101.4375 -DE/DX = 0.0 ! ! D97 D(18,21,22,15) 24.1341 -DE/DX = 0.0 ! ! D98 D(23,21,22,15) 142.845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118379 0.704231 -0.656775 2 6 0 2.118450 -0.703525 -0.657059 3 6 0 1.175958 -1.364312 0.116160 4 6 0 1.176111 1.364741 0.116850 5 1 0 2.683972 1.244917 -1.413189 6 1 0 2.684092 -1.243864 -1.413678 7 1 0 1.073791 -2.444485 0.022019 8 1 0 1.073672 2.444903 0.022919 9 6 0 -2.431893 -0.000497 0.334501 10 6 0 -0.739947 0.694578 -0.998170 11 6 0 -0.739511 -0.694639 -0.998243 12 1 0 -3.508506 -0.000628 0.118841 13 1 0 -0.459806 1.344764 -1.810123 14 1 0 -0.459667 -1.344323 -1.810730 15 1 0 -2.265092 -0.000568 1.420424 16 8 0 -1.822940 -1.148294 -0.249418 17 8 0 -1.823330 1.147691 -0.249138 18 6 0 0.729305 0.779021 1.440785 19 1 0 1.418615 1.141791 2.215912 20 1 0 -0.253690 1.183267 1.706347 21 6 0 0.729522 -0.779137 1.440508 22 1 0 -0.253245 -1.183733 1.706338 23 1 0 1.419291 -1.141999 2.215173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400928 1.386650 0.000000 4 C 1.386592 2.400971 2.729053 0.000000 5 H 1.088302 2.165174 3.379510 2.151517 0.000000 6 H 2.165181 1.088296 2.151599 3.379548 2.488782 7 H 3.386198 2.140887 1.089071 3.811779 4.273663 8 H 2.140873 3.386227 3.811729 1.089067 2.468895 9 C 4.710015 4.709890 3.863192 3.863798 5.547752 10 C 2.878658 3.200232 3.025136 2.315959 3.492612 11 C 3.200152 2.878268 2.315033 3.025572 3.956551 12 H 5.723657 5.723524 4.878919 4.879536 6.499638 13 H 2.896124 3.488905 3.704778 2.527814 3.170311 14 H 3.489199 2.896251 2.527563 3.705450 4.092025 15 H 4.901664 4.901584 3.924503 3.924952 5.837280 16 O 4.373989 3.987298 3.028812 3.929860 5.233936 17 O 3.987467 4.373904 3.929291 3.029472 4.656205 18 C 2.516918 2.920379 2.558907 1.515093 3.490408 19 H 2.988889 3.485530 3.278474 2.124753 3.844755 20 H 3.382386 3.843530 3.326071 2.145639 4.285460 21 C 2.920257 2.516868 1.515135 2.558853 4.007526 22 H 3.843607 3.382482 2.145670 3.326297 4.925144 23 H 3.485021 2.988444 2.124732 3.278085 4.523472 6 7 8 9 10 6 H 0.000000 7 H 2.468964 0.000000 8 H 4.273672 4.889388 0.000000 9 C 5.547557 4.284921 4.285563 0.000000 10 C 3.956545 3.766184 2.719463 2.263144 0.000000 11 C 3.492175 2.718631 3.766581 2.263227 1.389217 12 H 6.499425 5.194157 5.194823 1.098001 3.065281 13 H 4.091731 4.479629 2.630951 3.209090 1.077260 14 H 3.170325 2.630744 4.480138 3.208981 2.212674 15 H 5.837151 4.367654 4.368146 1.098659 2.942599 16 O 4.655961 3.185096 4.623375 1.424508 2.264879 17 O 5.233788 4.622831 3.185812 1.424541 1.392867 18 C 4.007644 3.538723 2.214519 3.438704 2.848567 19 H 4.524014 4.218227 2.574161 4.435193 3.897398 20 H 4.925047 4.214232 2.487478 2.833342 2.790999 21 C 3.490371 2.214501 3.538705 3.438616 3.205983 22 H 4.285564 2.487459 4.214453 2.833460 3.328558 23 H 3.844301 2.574056 4.217973 4.435264 4.284961 11 12 13 14 15 11 C 0.000000 12 H 3.065431 0.000000 13 H 2.212815 3.850396 0.000000 14 H 1.077283 3.850219 2.689088 0.000000 15 H 2.942631 1.800055 3.937690 3.937714 0.000000 16 O 1.392968 2.072170 3.241801 2.081979 2.073920 17 O 2.264951 2.072164 2.081996 3.241648 2.073907 18 C 3.205924 4.507154 3.507485 4.061354 3.094283 19 H 4.284947 5.475340 4.447316 5.091419 3.937954 20 H 3.328267 3.809936 3.526205 4.336009 2.351373 21 C 2.848281 4.507079 4.061042 3.507728 3.094234 22 H 2.791133 3.810067 4.336066 3.526779 2.351415 23 H 3.896998 5.475447 5.090972 4.447393 3.938167 16 17 18 19 20 16 O 0.000000 17 O 2.295985 0.000000 18 C 3.617359 3.083456 0.000000 19 H 4.672260 4.072678 1.098896 0.000000 20 H 3.423994 2.507779 1.095545 1.748709 0.000000 21 C 3.083373 3.617267 1.558159 2.183132 2.210974 22 H 2.508023 3.424119 2.210957 2.909097 2.367001 23 H 4.072629 4.672268 2.183134 2.283790 2.909404 21 22 23 21 C 0.000000 22 H 1.095534 0.000000 23 H 1.098888 1.748723 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109691 0.703436 -0.727015 2 6 0 2.109447 -0.704321 -0.726601 3 6 0 1.193608 -1.364507 0.078502 4 6 0 1.194377 1.364545 0.077829 5 1 0 2.649392 1.243619 -1.502466 6 1 0 2.648954 -1.245162 -1.501720 7 1 0 1.088069 -2.444703 -0.011578 8 1 0 1.089043 2.444685 -0.013106 9 6 0 -2.404453 0.000259 0.418540 10 6 0 -0.758581 0.694284 -0.971156 11 6 0 -0.758449 -0.694933 -0.970553 12 1 0 -3.487768 0.000274 0.239560 13 1 0 -0.506030 1.344008 -1.792476 14 1 0 -0.506495 -1.345080 -1.791750 15 1 0 -2.200876 0.000679 1.498173 16 8 0 -1.815926 -1.147967 -0.185148 17 8 0 -1.815808 1.148018 -0.185996 18 6 0 0.792655 0.779578 1.416463 19 1 0 1.507965 1.142566 2.167557 20 1 0 -0.180669 1.184184 1.715048 21 6 0 0.792524 -0.778580 1.416954 22 1 0 -0.180739 -1.182816 1.716201 23 1 0 1.508119 -1.141224 2.167932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126936 0.9486281 ********************************************************************** 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98100 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00112 0.00033 0.00019 0.00040 0.00110 7 3PX 0.00044 -0.00015 -0.00024 0.00002 -0.00054 8 3PY 0.00011 -0.00024 -0.00025 0.00017 -0.00035 9 3PZ -0.00025 0.00014 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 17 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 18 2PX 0.00000 -0.00001 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 0.00046 -0.00108 0.00019 0.00041 -0.00110 22 3PX -0.00020 0.00042 -0.00024 0.00002 0.00054 23 3PY 0.00025 -0.00008 0.00025 -0.00017 -0.00035 24 3PZ 0.00017 -0.00023 0.00019 -0.00006 -0.00056 25 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 26 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 28 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 29 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 30 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00023 32 2S 0.00004 -0.00014 0.00012 -0.00041 -0.00085 33 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00047 0.00105 -0.00079 0.00147 0.00369 37 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 38 3PY -0.00025 0.00042 -0.00067 0.00036 0.00137 39 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 47 2S -0.00015 0.00003 0.00012 -0.00041 0.00085 48 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 49 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 50 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 51 3S 0.00110 -0.00035 -0.00079 0.00150 -0.00368 52 3PX 0.00008 0.00010 0.00019 -0.00090 0.00075 53 3PY -0.00045 0.00020 0.00067 -0.00037 0.00137 54 3PZ -0.00015 -0.00019 -0.00037 0.00000 0.00002 55 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 56 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 57 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 58 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 59 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 60 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 61 5 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 62 2S -0.00007 0.00008 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 64 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 66 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 67 8 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 68 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 69 9 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 70 2S 0.00023 0.00026 0.04864 -0.00058 0.00000 71 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 72 2PY 0.00031 -0.00028 0.00000 0.00000 0.00008 73 2PZ -0.00014 -0.00015 -0.00066 -0.00010 0.00000 74 3S -0.00190 -0.00213 -0.01350 0.00274 0.00001 75 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00001 76 3PY -0.00085 0.00076 0.00000 0.00000 0.00025 77 3PZ 0.00039 0.00043 -0.00001 -0.00099 0.00000 78 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 79 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 80 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 81 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 82 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 83 4YZ -0.00012 0.00011 0.00000 0.00000 0.00003 84 10 C 1S 0.00001 -0.00001 -0.00012 0.70498 -0.69942 85 2S 0.00030 0.00008 -0.00038 0.03475 -0.03546 86 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 87 2PY 0.00015 0.00003 0.00014 0.00024 0.00010 88 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00066 89 3S -0.00225 0.00015 0.00089 -0.00723 0.01896 90 3PX 0.00105 -0.00033 -0.00066 -0.00005 -0.00024 91 3PY -0.00064 -0.00009 -0.00057 -0.00045 -0.00480 92 3PZ -0.00089 0.00038 0.00081 -0.00081 0.00264 93 4XX 0.00012 -0.00003 0.00007 -0.00642 0.00609 94 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 95 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 96 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 97 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 98 4YZ 0.00007 0.00003 0.00000 -0.00007 0.00001 99 11 C 1S -0.00001 0.00001 -0.00012 0.69908 0.70531 100 2S 0.00004 0.00031 -0.00038 0.03445 0.03575 101 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 102 2PY -0.00001 -0.00015 -0.00014 -0.00024 0.00010 103 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 104 3S 0.00040 -0.00222 0.00089 -0.00708 -0.01902 105 3PX -0.00045 0.00101 -0.00066 -0.00005 0.00024 106 3PY 0.00002 0.00064 0.00057 0.00049 -0.00480 107 3PZ 0.00048 -0.00084 0.00080 -0.00079 -0.00265 108 4XX -0.00004 0.00012 0.00007 -0.00636 -0.00614 109 4YY -0.00011 0.00010 -0.00003 -0.00642 -0.00592 110 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 111 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 112 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 113 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 114 12 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 115 2S 0.00009 0.00010 0.00240 0.00015 0.00000 116 13 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 117 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 118 14 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 119 2S 0.00011 0.00004 0.00039 0.00139 0.00071 120 15 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 121 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 122 16 O 1S -0.05641 0.99110 -0.00007 -0.00003 -0.00014 123 2S -0.00140 0.02570 0.00001 0.00009 -0.00035 124 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 125 2PY -0.00007 0.00088 0.00000 0.00004 -0.00003 126 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 127 3S -0.00094 0.01316 0.00114 -0.00001 0.00352 128 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 129 3PY 0.00007 0.00038 -0.00039 -0.00072 0.00031 130 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 131 4XX 0.00049 -0.00821 -0.00010 -0.00015 -0.00038 132 4YY 0.00043 -0.00829 -0.00050 -0.00004 -0.00038 133 4ZZ 0.00049 -0.00821 -0.00002 -0.00008 -0.00034 134 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 135 4XZ 0.00002 0.00004 0.00020 0.00032 0.00038 136 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 137 17 O 1S 0.99110 0.05642 -0.00007 -0.00003 0.00014 138 2S 0.02569 0.00153 0.00001 0.00009 0.00035 139 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 140 2PY -0.00088 -0.00003 0.00000 -0.00004 -0.00003 141 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 142 3S 0.01319 0.00056 0.00114 0.00002 -0.00351 143 3PX 0.00036 -0.00009 -0.00053 0.00028 -0.00045 144 3PY -0.00037 -0.00012 0.00039 0.00072 0.00032 145 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 146 4XX -0.00821 -0.00044 -0.00010 -0.00016 0.00038 147 4YY -0.00829 -0.00051 -0.00050 -0.00004 0.00038 148 4ZZ -0.00821 -0.00045 -0.00002 -0.00008 0.00034 149 4XY -0.00001 0.00001 -0.00016 0.00009 -0.00017 150 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 151 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 152 18 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 153 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 154 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 155 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 156 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 157 3S -0.00005 0.00049 0.00051 -0.00023 -0.00029 158 3PX -0.00011 -0.00006 -0.00001 -0.00055 0.00141 159 3PY 0.00019 -0.00006 0.00001 -0.00019 0.00084 160 3PZ 0.00039 -0.00024 -0.00041 -0.00027 0.00056 161 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 162 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 163 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 164 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 165 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 166 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 167 19 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 168 2S -0.00011 0.00006 0.00012 0.00049 -0.00082 169 20 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 170 2S -0.00044 -0.00004 0.00010 -0.00027 0.00023 171 21 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 172 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 173 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 174 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 175 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 176 3S 0.00050 0.00000 0.00051 -0.00023 0.00028 177 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 178 3PY 0.00008 -0.00018 -0.00001 0.00018 0.00084 179 3PZ -0.00028 0.00036 -0.00041 -0.00026 -0.00056 180 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 181 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 182 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 183 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 184 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 185 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 186 22 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 187 2S 0.00002 -0.00045 0.00010 -0.00027 -0.00023 188 23 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 189 2S 0.00007 -0.00011 0.00012 0.00048 0.00083 6 7 8 9 10 O O O O O Eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 1 1 C 1S -0.00725 0.01526 -0.00068 0.00056 0.71166 2 2S -0.00002 0.00021 -0.00022 0.00022 0.03535 3 2PX 0.00004 0.00012 0.00005 -0.00008 -0.00024 4 2PY 0.00012 -0.00011 0.00007 0.00004 0.00013 5 2PZ 0.00007 -0.00019 -0.00011 0.00007 -0.00002 6 3S -0.00912 0.00654 0.00052 -0.00042 -0.00786 7 3PX 0.00342 -0.00241 -0.00034 0.00050 0.00096 8 3PY 0.00115 0.00006 0.00003 -0.00006 -0.00062 9 3PZ -0.00373 0.00242 0.00033 -0.00030 -0.00044 10 4XX 0.00013 -0.00029 -0.00007 0.00004 -0.00681 11 4YY 0.00022 -0.00030 -0.00002 0.00003 -0.00685 12 4ZZ 0.00015 -0.00033 -0.00004 0.00003 -0.00674 13 4XY -0.00005 0.00015 -0.00007 0.00002 -0.00001 14 4XZ -0.00002 0.00004 -0.00005 0.00004 -0.00011 15 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-0.023530 2 C 0.002109 -0.004216 -0.000062 0.000581 0.000474 -0.031228 3 C 0.001041 -0.018662 0.000714 -0.010804 -0.000389 -0.033024 4 C -0.018618 0.001042 0.000712 -0.000388 -0.010796 0.374498 5 H 0.000297 0.000020 0.000000 0.000001 -0.000014 0.005698 6 H 0.000020 0.000298 0.000000 -0.000014 0.000001 -0.000155 7 H -0.000034 -0.000382 0.000009 0.000524 -0.000011 0.005215 8 H -0.000378 -0.000034 0.000009 -0.000011 0.000523 -0.051200 9 C 0.005649 0.005647 0.360629 0.255657 0.255612 -0.000445 10 C 0.381022 -0.042179 0.004887 -0.039161 0.230656 -0.004105 11 C -0.042183 0.381024 0.004882 0.230603 -0.039163 -0.014410 12 H 0.000081 0.000082 -0.072749 -0.035480 -0.035476 0.000065 13 H 0.540687 -0.000192 -0.000393 0.002501 -0.036731 0.000460 14 H -0.000192 0.540756 -0.000394 -0.036736 0.002500 0.000286 15 H -0.000393 -0.000394 0.665399 -0.050905 -0.050904 0.000523 16 O 0.002501 -0.036736 -0.050905 8.190640 -0.042474 0.000319 17 O -0.036731 0.002500 -0.050904 -0.042474 8.190552 -0.004494 18 C 0.000460 0.000286 0.000523 0.000319 -0.004494 5.060537 19 H -0.000059 0.000003 0.000088 -0.000028 0.000029 0.375831 20 H 0.000522 -0.000050 -0.001800 0.000123 0.013077 0.352745 21 C 0.000286 0.000464 0.000521 -0.004490 0.000322 0.333676 22 H -0.000050 0.000522 -0.001797 0.013065 0.000123 -0.027676 23 H 0.000003 -0.000059 0.000088 0.000029 -0.000028 -0.034059 19 20 21 22 23 1 C -0.005863 0.003492 -0.031231 0.001073 0.001690 2 C 0.001687 0.001074 -0.023518 0.003496 -0.005870 3 C 0.002387 0.001386 0.374467 -0.033809 -0.039438 4 C -0.039442 -0.033807 -0.033029 0.001390 0.002381 5 H -0.000050 -0.000199 -0.000156 0.000017 -0.000001 6 H -0.000001 0.000017 0.005697 -0.000199 -0.000050 7 H -0.000112 -0.000156 -0.051195 -0.000666 -0.000656 8 H -0.000656 -0.000666 0.005215 -0.000156 -0.000112 9 C -0.000014 -0.000290 -0.000444 -0.000289 -0.000014 10 C 0.002063 -0.010510 -0.014429 0.000554 0.000341 11 C 0.000341 0.000554 -0.004142 -0.010492 0.002066 12 H -0.000002 0.000259 0.000065 0.000258 -0.000002 13 H -0.000059 0.000522 0.000286 -0.000050 0.000003 14 H 0.000003 -0.000050 0.000464 0.000522 -0.000059 15 H 0.000088 -0.001800 0.000521 -0.001797 0.000088 16 O -0.000028 0.000123 -0.004490 0.013065 0.000029 17 O 0.000029 0.013077 0.000322 0.000123 -0.000028 18 C 0.375831 0.352745 0.333676 -0.027676 -0.034059 19 H 0.602113 -0.042578 -0.034067 0.004405 -0.012450 20 H -0.042578 0.605953 -0.027672 -0.012410 0.004406 21 C -0.034067 -0.027672 5.060561 0.352756 0.375823 22 H 0.004405 -0.012410 0.352756 0.605934 -0.042568 23 H -0.012450 0.004406 0.375823 -0.042568 0.602100 Mulliken charges: 1 1 C -0.110658 2 C -0.110664 3 C -0.149483 4 C -0.149471 5 H 0.115828 6 H 0.115824 7 H 0.122812 8 H 0.122801 9 C 0.199161 10 C 0.074832 11 C 0.074761 12 H 0.150533 13 H 0.168173 14 H 0.168152 15 H 0.140603 16 O -0.474026 17 O -0.473969 18 C -0.285527 19 H 0.146375 20 H 0.146529 21 C -0.285482 22 H 0.146519 23 H 0.146379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005171 2 C 0.005160 3 C -0.026671 4 C -0.026670 9 C 0.490297 10 C 0.243004 11 C 0.242913 16 O -0.474026 17 O -0.473969 18 C 0.007376 21 C 0.007416 Electronic spatial extent (au): = 1462.9374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2918 Y= 0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0977 XY= -0.0012 XZ= -2.5914 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0012 XZ= -2.5914 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3439 YYY= -0.0037 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0059 XXZ= 2.3255 XZZ= -4.2952 YZZ= 0.0021 YYZ= -4.6289 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4007 YYYY= -454.0306 ZZZZ= -400.8076 XXXY= -0.0139 XXXZ= -25.2348 YYYX= 0.0009 YYYZ= 0.0012 ZZZX= 1.4108 ZZZY= -0.0085 XXYY= -270.3239 XXZZ= -230.4656 YYZZ= -137.0199 XXYZ= 0.0085 YYXZ= -2.4750 ZZXY= 0.0023 N-N= 6.505226892546D+02 E-N=-2.466013943667D+03 KE= 4.958562988291D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176851 29.026249 2 O -19.176816 29.026260 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186437 15.889444 7 O -10.186410 15.885072 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885788 12 O -1.107126 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400511 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895180 19 O -0.614510 1.756407 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178772 24 O -0.494175 0.996072 25 O -0.470196 1.352483 26 O -0.446704 1.573937 27 O -0.443555 1.142250 28 O -0.441061 1.574462 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719082 32 O -0.384144 1.292311 33 O -0.373263 1.574639 34 O -0.355250 2.367337 35 O -0.348812 1.413689 36 O -0.328576 1.796848 37 O -0.319424 1.469879 38 O -0.317079 1.391340 39 O -0.286252 1.368565 40 O -0.198000 1.279611 41 O -0.185601 1.798683 42 V -0.006977 1.479620 43 V 0.010181 1.673666 44 V 0.083769 0.939877 45 V 0.112319 0.984340 46 V 0.119120 1.771693 47 V 0.122465 1.841635 48 V 0.123158 1.000157 49 V 0.135169 1.073536 50 V 0.144246 1.535749 51 V 0.145263 1.041252 52 V 0.163925 1.653018 53 V 0.171447 1.388939 54 V 0.177644 1.367554 55 V 0.192704 1.270969 56 V 0.197721 2.353050 57 V 0.203004 1.219676 58 V 0.228816 1.314926 59 V 0.236115 1.143409 60 V 0.242696 1.411935 61 V 0.249130 1.439855 62 V 0.304400 1.683435 63 V 0.313614 1.479599 64 V 0.326622 1.752513 65 V 0.370111 2.525416 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842598 69 V 0.491399 1.615904 70 V 0.508273 2.036066 71 V 0.523157 2.095901 72 V 0.546507 2.522669 73 V 0.547872 1.755727 74 V 0.548669 2.108020 75 V 0.568897 2.371417 76 V 0.579354 2.171808 77 V 0.607445 2.323651 78 V 0.613359 1.951016 79 V 0.618221 1.942370 80 V 0.636316 2.359058 81 V 0.663101 2.521636 82 V 0.678638 2.532030 83 V 0.712839 2.399722 84 V 0.722948 2.418590 85 V 0.740949 2.512550 86 V 0.751915 2.579599 87 V 0.775339 2.174008 88 V 0.795756 2.393438 89 V 0.798762 2.614818 90 V 0.810664 2.533612 91 V 0.828479 2.500891 92 V 0.841996 2.285400 93 V 0.854436 2.766165 94 V 0.864518 2.706303 95 V 0.880619 2.597227 96 V 0.884470 2.489032 97 V 0.885197 2.711083 98 V 0.887090 2.868009 99 V 0.898057 2.577369 100 V 0.913803 2.700586 101 V 0.937174 2.656081 102 V 0.940278 2.589283 103 V 0.951221 2.714833 104 V 1.007967 2.256239 105 V 1.014397 2.335484 106 V 1.022972 2.836237 107 V 1.027193 2.465795 108 V 1.092047 3.076242 109 V 1.099176 2.655316 110 V 1.114142 2.822354 111 V 1.149189 2.615966 112 V 1.151811 2.999919 113 V 1.189380 2.470830 114 V 1.204061 2.547924 115 V 1.251296 2.394829 116 V 1.264441 2.522733 117 V 1.367270 2.620183 118 V 1.370433 2.851943 119 V 1.398344 2.557561 120 V 1.427152 2.655770 121 V 1.432168 2.569782 122 V 1.438605 2.643352 123 V 1.475733 2.604472 124 V 1.492053 2.727508 125 V 1.526436 2.731790 126 V 1.585304 2.729156 127 V 1.639972 2.848220 128 V 1.661075 2.867755 129 V 1.720401 2.847896 130 V 1.723417 2.955718 131 V 1.758448 2.889987 132 V 1.770895 3.084119 133 V 1.794201 3.089679 134 V 1.859996 3.080302 135 V 1.877740 3.223164 136 V 1.885292 3.368957 137 V 1.908433 3.243751 138 V 1.935589 3.247650 139 V 1.958242 3.420367 140 V 1.976491 3.549546 141 V 1.978282 3.712844 142 V 1.981005 3.537052 143 V 2.000547 3.502639 144 V 2.019345 3.666142 145 V 2.041531 3.521297 146 V 2.088856 3.490862 147 V 2.120256 3.689690 148 V 2.140782 3.517677 149 V 2.160261 3.640888 150 V 2.230032 3.505804 151 V 2.254890 3.549562 152 V 2.262092 3.557703 153 V 2.279792 3.600082 154 V 2.291936 3.680199 155 V 2.309525 3.817460 156 V 2.318516 3.601871 157 V 2.371178 3.779067 158 V 2.401492 3.844877 159 V 2.434362 3.875177 160 V 2.448046 3.771089 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522271 3.909360 164 V 2.545400 4.007244 165 V 2.598869 4.362494 166 V 2.627361 4.427678 167 V 2.645162 4.262091 168 V 2.675715 4.223318 169 V 2.692961 4.304427 170 V 2.694419 4.369122 171 V 2.736160 4.291608 172 V 2.765835 4.302922 173 V 2.803848 4.577474 174 V 2.866823 4.485872 175 V 2.879870 4.651800 176 V 2.944552 4.768071 177 V 3.105786 4.916533 178 V 3.131141 4.838646 179 V 4.006179 10.862383 180 V 4.105674 10.794416 181 V 4.127678 10.147679 182 V 4.252013 10.394783 183 V 4.268109 10.249961 184 V 4.362041 10.479330 185 V 4.370213 10.258815 186 V 4.448551 10.340457 187 V 4.489377 10.367798 188 V 4.649641 10.705343 189 V 4.874501 11.552495 Total kinetic energy from orbitals= 4.958562988291D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C9H12O2|CC5115|09-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,2.1 183788553,0.7042309957,-0.6567749498|C,2.1184503151,-0.7035254162,-0.6 5705894|C,1.1759582887,-1.3643116041,0.116159839|C,1.1761108193,1.3647 409452,0.1168496403|H,2.6839723575,1.244917214,-1.4131893639|H,2.68409 18169,-1.2438644457,-1.4136775839|H,1.0737911445,-2.4444847155,0.02201 86678|H,1.0736722587,2.4449033711,0.022919185|C,-2.4318929502,-0.00049 65955,0.3345005268|C,-0.7399472374,0.694577611,-0.9981701167|C,-0.7395 108276,-0.6946394198,-0.9982426265|H,-3.5085064334,-0.0006279098,0.118 8412209|H,-0.4598064731,1.3447644227,-1.8101225054|H,-0.4596668594,-1. 3443233059,-1.8107300804|H,-2.2650916898,-0.0005684044,1.4204237497|O, -1.8229398463,-1.1482938788,-0.2494179469|O,-1.8233298352,1.1476912077 ,-0.2491375708|C,0.7293053286,0.7790214,1.4407845116|H,1.4186150843,1. 1417910023,2.2159115413|H,-0.2536904117,1.1832670508,1.7063471009|C,0. 7295218573,-0.7791372271,1.4405080623|H,-0.2532452748,-1.183733445,1.7 063381158|H,1.4192907127,-1.141998853,2.2151725228||Version=EM64W-G09R evD.01|State=1-A|HF=-500.488669|RMSD=4.676e-009|RMSF=1.512e-005|Dipole =-0.1114106,0.0001756,-0.1023649|Quadrupole=-1.0448997,-1.3285239,2.37 34236,0.0001428,-2.0473564,-0.0011105|PG=C01 [X(C9H12O2)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 14 minutes 42.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:40:25 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: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\real exo\please work b3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1183788553,0.7042309957,-0.6567749498 C,0,2.1184503151,-0.7035254162,-0.65705894 C,0,1.1759582887,-1.3643116041,0.116159839 C,0,1.1761108193,1.3647409452,0.1168496403 H,0,2.6839723575,1.244917214,-1.4131893639 H,0,2.6840918169,-1.2438644457,-1.4136775839 H,0,1.0737911445,-2.4444847155,0.0220186678 H,0,1.0736722587,2.4449033711,0.022919185 C,0,-2.4318929502,-0.0004965955,0.3345005268 C,0,-0.7399472374,0.694577611,-0.9981701167 C,0,-0.7395108276,-0.6946394198,-0.9982426265 H,0,-3.5085064334,-0.0006279098,0.1188412209 H,0,-0.4598064731,1.3447644227,-1.8101225054 H,0,-0.4596668594,-1.3443233059,-1.8107300804 H,0,-2.2650916898,-0.0005684044,1.4204237497 O,0,-1.8229398463,-1.1482938788,-0.2494179469 O,0,-1.8233298352,1.1476912077,-0.2491375708 C,0,0.7293053286,0.7790214,1.4407845116 H,0,1.4186150843,1.1417910023,2.2159115413 H,0,-0.2536904117,1.1832670508,1.7063471009 C,0,0.7295218573,-0.7791372271,1.4405080623 H,0,-0.2532452748,-1.183733445,1.7063381158 H,0,1.4192907127,-1.141998853,2.2151725228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.315 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,10) 2.316 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.098 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.4245 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.4245 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0773 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.393 calculate D2E/DX2 analytically ! ! R21 R(15,20) 2.3514 calculate D2E/DX2 analytically ! ! R22 R(15,22) 2.3514 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4572 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7786 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.2844 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4497 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7797 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.2877 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.2225 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 98.981 calculate D2E/DX2 analytically ! ! A9 A(2,3,21) 120.2402 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 99.6528 calculate D2E/DX2 analytically ! ! A11 A(7,3,21) 115.5297 calculate D2E/DX2 analytically ! ! A12 A(11,3,21) 93.7408 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.2262 calculate D2E/DX2 analytically ! ! A14 A(1,4,10) 98.9608 calculate D2E/DX2 analytically ! ! A15 A(1,4,18) 120.2509 calculate D2E/DX2 analytically ! ! A16 A(8,4,10) 99.6517 calculate D2E/DX2 analytically ! ! A17 A(8,4,18) 115.5346 calculate D2E/DX2 analytically ! ! A18 A(10,4,18) 93.7187 calculate D2E/DX2 analytically ! ! A19 A(12,9,15) 110.0597 calculate D2E/DX2 analytically ! ! A20 A(12,9,16) 109.7885 calculate D2E/DX2 analytically ! ! A21 A(12,9,17) 109.7858 calculate D2E/DX2 analytically ! ! A22 A(15,9,16) 109.8892 calculate D2E/DX2 analytically ! ! A23 A(15,9,17) 109.8858 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 107.3902 calculate D2E/DX2 analytically ! ! A25 A(4,10,11) 106.806 calculate D2E/DX2 analytically ! ! A26 A(4,10,13) 88.4576 calculate D2E/DX2 analytically ! ! A27 A(4,10,17) 106.8856 calculate D2E/DX2 analytically ! ! A28 A(11,10,13) 127.1163 calculate D2E/DX2 analytically ! ! A29 A(11,10,17) 109.0009 calculate D2E/DX2 analytically ! ! A30 A(13,10,17) 114.2833 calculate D2E/DX2 analytically ! ! A31 A(3,11,10) 106.8284 calculate D2E/DX2 analytically ! ! A32 A(3,11,14) 88.4911 calculate D2E/DX2 analytically ! ! A33 A(3,11,16) 106.8914 calculate D2E/DX2 analytically ! ! A34 A(10,11,14) 127.0992 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 108.99 calculate D2E/DX2 analytically ! ! A36 A(14,11,16) 114.2725 calculate D2E/DX2 analytically ! ! A37 A(9,15,20) 104.4791 calculate D2E/DX2 analytically ! ! A38 A(9,15,22) 104.4842 calculate D2E/DX2 analytically ! ! A39 A(20,15,22) 60.4396 calculate D2E/DX2 analytically ! ! A40 A(9,16,11) 106.8839 calculate D2E/DX2 analytically ! ! A41 A(9,17,10) 106.8819 calculate D2E/DX2 analytically ! ! A42 A(4,18,19) 107.6839 calculate D2E/DX2 analytically ! ! A43 A(4,18,20) 109.4982 calculate D2E/DX2 analytically ! ! A44 A(4,18,21) 112.7303 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6665 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.2785 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 111.6637 calculate D2E/DX2 analytically ! ! A48 A(15,20,18) 123.524 calculate D2E/DX2 analytically ! ! A49 A(3,21,18) 112.7316 calculate D2E/DX2 analytically ! ! A50 A(3,21,22) 109.4984 calculate D2E/DX2 analytically ! ! A51 A(3,21,23) 107.68 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.663 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2791 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.669 calculate D2E/DX2 analytically ! ! A55 A(15,22,21) 123.5173 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0137 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 166.1671 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -166.1532 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -171.6676 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,10) -65.2457 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,18) 34.4242 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -5.5729 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,10) 100.849 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,18) -159.4811 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 171.6851 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 65.2503 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) -34.4556 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 5.6043 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,11) -100.8305 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,21) 159.4637 calculate D2E/DX2 analytically ! ! D17 D(2,3,11,10) -56.5246 calculate D2E/DX2 analytically ! ! D18 D(2,3,11,14) 71.9697 calculate D2E/DX2 analytically ! ! D19 D(2,3,11,16) -173.0845 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,10) -178.4113 calculate D2E/DX2 analytically ! ! D21 D(7,3,11,14) -49.917 calculate D2E/DX2 analytically ! ! D22 D(7,3,11,16) 65.0288 calculate D2E/DX2 analytically ! ! D23 D(21,3,11,10) 64.8949 calculate D2E/DX2 analytically ! ! D24 D(21,3,11,14) -166.6109 calculate D2E/DX2 analytically ! ! D25 D(21,3,11,16) -51.665 calculate D2E/DX2 analytically ! ! D26 D(2,3,21,18) 32.644 calculate D2E/DX2 analytically ! ! D27 D(2,3,21,22) 157.5989 calculate D2E/DX2 analytically ! ! D28 D(2,3,21,23) -87.971 calculate D2E/DX2 analytically ! ! D29 D(7,3,21,18) -172.5768 calculate D2E/DX2 analytically ! ! D30 D(7,3,21,22) -47.6219 calculate D2E/DX2 analytically ! ! D31 D(7,3,21,23) 66.8081 calculate D2E/DX2 analytically ! ! D32 D(11,3,21,18) -70.0179 calculate D2E/DX2 analytically ! ! D33 D(11,3,21,22) 54.937 calculate D2E/DX2 analytically ! ! D34 D(11,3,21,23) 169.3671 calculate D2E/DX2 analytically ! ! D35 D(1,4,10,11) 56.5205 calculate D2E/DX2 analytically ! ! D36 D(1,4,10,13) -71.9751 calculate D2E/DX2 analytically ! ! D37 D(1,4,10,17) 173.0792 calculate D2E/DX2 analytically ! ! D38 D(8,4,10,11) 178.4048 calculate D2E/DX2 analytically ! ! D39 D(8,4,10,13) 49.9092 calculate D2E/DX2 analytically ! ! D40 D(8,4,10,17) -65.0366 calculate D2E/DX2 analytically ! ! D41 D(18,4,10,11) -64.9015 calculate D2E/DX2 analytically ! ! D42 D(18,4,10,13) 166.603 calculate D2E/DX2 analytically ! ! D43 D(18,4,10,17) 51.6572 calculate D2E/DX2 analytically ! ! D44 D(1,4,18,19) 88.0156 calculate D2E/DX2 analytically ! ! D45 D(1,4,18,20) -157.5553 calculate D2E/DX2 analytically ! ! D46 D(1,4,18,21) -32.6006 calculate D2E/DX2 analytically ! ! D47 D(8,4,18,19) -66.8103 calculate D2E/DX2 analytically ! ! D48 D(8,4,18,20) 47.6188 calculate D2E/DX2 analytically ! ! D49 D(8,4,18,21) 172.5735 calculate D2E/DX2 analytically ! ! D50 D(10,4,18,19) -169.3578 calculate D2E/DX2 analytically ! ! D51 D(10,4,18,20) -54.9287 calculate D2E/DX2 analytically ! ! D52 D(10,4,18,21) 70.0261 calculate D2E/DX2 analytically ! ! D53 D(12,9,15,20) -148.6766 calculate D2E/DX2 analytically ! ! D54 D(12,9,15,22) 148.6811 calculate D2E/DX2 analytically ! ! D55 D(16,9,15,20) 90.3005 calculate D2E/DX2 analytically ! ! D56 D(16,9,15,22) 27.6582 calculate D2E/DX2 analytically ! ! D57 D(17,9,15,20) -27.6592 calculate D2E/DX2 analytically ! ! D58 D(17,9,15,22) -90.3016 calculate D2E/DX2 analytically ! ! D59 D(12,9,16,11) 128.3584 calculate D2E/DX2 analytically ! ! D60 D(15,9,16,11) -110.4558 calculate D2E/DX2 analytically ! ! D61 D(17,9,16,11) 9.0398 calculate D2E/DX2 analytically ! ! D62 D(12,9,17,10) -128.3516 calculate D2E/DX2 analytically ! ! D63 D(15,9,17,10) 110.4665 calculate D2E/DX2 analytically ! ! D64 D(16,9,17,10) -9.0313 calculate D2E/DX2 analytically ! ! D65 D(4,10,11,3) 0.0009 calculate D2E/DX2 analytically ! ! D66 D(4,10,11,14) -101.2 calculate D2E/DX2 analytically ! ! D67 D(4,10,11,16) 115.1589 calculate D2E/DX2 analytically ! ! D68 D(13,10,11,3) 101.1463 calculate D2E/DX2 analytically ! ! D69 D(13,10,11,14) -0.0546 calculate D2E/DX2 analytically ! ! D70 D(13,10,11,16) -143.6957 calculate D2E/DX2 analytically ! ! D71 D(17,10,11,3) -115.144 calculate D2E/DX2 analytically ! ! D72 D(17,10,11,14) 143.6551 calculate D2E/DX2 analytically ! ! D73 D(17,10,11,16) 0.0139 calculate D2E/DX2 analytically ! ! D74 D(4,10,17,9) -109.4611 calculate D2E/DX2 analytically ! ! D75 D(11,10,17,9) 5.6324 calculate D2E/DX2 analytically ! ! D76 D(13,10,17,9) 154.4489 calculate D2E/DX2 analytically ! ! D77 D(3,11,16,9) 109.4625 calculate D2E/DX2 analytically ! ! D78 D(10,11,16,9) -5.6547 calculate D2E/DX2 analytically ! ! D79 D(14,11,16,9) -154.4098 calculate D2E/DX2 analytically ! ! D80 D(9,15,20,18) -72.5962 calculate D2E/DX2 analytically ! ! D81 D(22,15,20,18) 26.0605 calculate D2E/DX2 analytically ! ! D82 D(9,15,22,21) 72.5715 calculate D2E/DX2 analytically ! ! D83 D(20,15,22,21) -26.0766 calculate D2E/DX2 analytically ! ! D84 D(4,18,20,15) 101.4725 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,15) -142.8068 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,15) -24.0978 calculate D2E/DX2 analytically ! ! D87 D(4,18,21,3) -0.0234 calculate D2E/DX2 analytically ! ! D88 D(4,18,21,22) -123.7893 calculate D2E/DX2 analytically ! ! D89 D(4,18,21,23) 119.6718 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,3) -119.7222 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.5118 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -0.027 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,3) 123.742 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) -0.024 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.5629 calculate D2E/DX2 analytically ! ! D96 D(3,21,22,15) -101.4375 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,15) 24.1341 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,15) 142.845 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118379 0.704231 -0.656775 2 6 0 2.118450 -0.703525 -0.657059 3 6 0 1.175958 -1.364312 0.116160 4 6 0 1.176111 1.364741 0.116850 5 1 0 2.683972 1.244917 -1.413189 6 1 0 2.684092 -1.243864 -1.413678 7 1 0 1.073791 -2.444485 0.022019 8 1 0 1.073672 2.444903 0.022919 9 6 0 -2.431893 -0.000497 0.334501 10 6 0 -0.739947 0.694578 -0.998170 11 6 0 -0.739511 -0.694639 -0.998243 12 1 0 -3.508506 -0.000628 0.118841 13 1 0 -0.459806 1.344764 -1.810123 14 1 0 -0.459667 -1.344323 -1.810730 15 1 0 -2.265092 -0.000568 1.420424 16 8 0 -1.822940 -1.148294 -0.249418 17 8 0 -1.823330 1.147691 -0.249138 18 6 0 0.729305 0.779021 1.440785 19 1 0 1.418615 1.141791 2.215912 20 1 0 -0.253690 1.183267 1.706347 21 6 0 0.729522 -0.779137 1.440508 22 1 0 -0.253245 -1.183733 1.706338 23 1 0 1.419291 -1.141999 2.215173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400928 1.386650 0.000000 4 C 1.386592 2.400971 2.729053 0.000000 5 H 1.088302 2.165174 3.379510 2.151517 0.000000 6 H 2.165181 1.088296 2.151599 3.379548 2.488782 7 H 3.386198 2.140887 1.089071 3.811779 4.273663 8 H 2.140873 3.386227 3.811729 1.089067 2.468895 9 C 4.710015 4.709890 3.863192 3.863798 5.547752 10 C 2.878658 3.200232 3.025136 2.315959 3.492612 11 C 3.200152 2.878268 2.315033 3.025572 3.956551 12 H 5.723657 5.723524 4.878919 4.879536 6.499638 13 H 2.896124 3.488905 3.704778 2.527814 3.170311 14 H 3.489199 2.896251 2.527563 3.705450 4.092025 15 H 4.901664 4.901584 3.924503 3.924952 5.837280 16 O 4.373989 3.987298 3.028812 3.929860 5.233936 17 O 3.987467 4.373904 3.929291 3.029472 4.656205 18 C 2.516918 2.920379 2.558907 1.515093 3.490408 19 H 2.988889 3.485530 3.278474 2.124753 3.844755 20 H 3.382386 3.843530 3.326071 2.145639 4.285460 21 C 2.920257 2.516868 1.515135 2.558853 4.007526 22 H 3.843607 3.382482 2.145670 3.326297 4.925144 23 H 3.485021 2.988444 2.124732 3.278085 4.523472 6 7 8 9 10 6 H 0.000000 7 H 2.468964 0.000000 8 H 4.273672 4.889388 0.000000 9 C 5.547557 4.284921 4.285563 0.000000 10 C 3.956545 3.766184 2.719463 2.263144 0.000000 11 C 3.492175 2.718631 3.766581 2.263227 1.389217 12 H 6.499425 5.194157 5.194823 1.098001 3.065281 13 H 4.091731 4.479629 2.630951 3.209090 1.077260 14 H 3.170325 2.630744 4.480138 3.208981 2.212674 15 H 5.837151 4.367654 4.368146 1.098659 2.942599 16 O 4.655961 3.185096 4.623375 1.424508 2.264879 17 O 5.233788 4.622831 3.185812 1.424541 1.392867 18 C 4.007644 3.538723 2.214519 3.438704 2.848567 19 H 4.524014 4.218227 2.574161 4.435193 3.897398 20 H 4.925047 4.214232 2.487478 2.833342 2.790999 21 C 3.490371 2.214501 3.538705 3.438616 3.205983 22 H 4.285564 2.487459 4.214453 2.833460 3.328558 23 H 3.844301 2.574056 4.217973 4.435264 4.284961 11 12 13 14 15 11 C 0.000000 12 H 3.065431 0.000000 13 H 2.212815 3.850396 0.000000 14 H 1.077283 3.850219 2.689088 0.000000 15 H 2.942631 1.800055 3.937690 3.937714 0.000000 16 O 1.392968 2.072170 3.241801 2.081979 2.073920 17 O 2.264951 2.072164 2.081996 3.241648 2.073907 18 C 3.205924 4.507154 3.507485 4.061354 3.094283 19 H 4.284947 5.475340 4.447316 5.091419 3.937954 20 H 3.328267 3.809936 3.526205 4.336009 2.351373 21 C 2.848281 4.507079 4.061042 3.507728 3.094234 22 H 2.791133 3.810067 4.336066 3.526779 2.351415 23 H 3.896998 5.475447 5.090972 4.447393 3.938167 16 17 18 19 20 16 O 0.000000 17 O 2.295985 0.000000 18 C 3.617359 3.083456 0.000000 19 H 4.672260 4.072678 1.098896 0.000000 20 H 3.423994 2.507779 1.095545 1.748709 0.000000 21 C 3.083373 3.617267 1.558159 2.183132 2.210974 22 H 2.508023 3.424119 2.210957 2.909097 2.367001 23 H 4.072629 4.672268 2.183134 2.283790 2.909404 21 22 23 21 C 0.000000 22 H 1.095534 0.000000 23 H 1.098888 1.748723 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109691 0.703436 -0.727015 2 6 0 2.109447 -0.704321 -0.726601 3 6 0 1.193608 -1.364507 0.078502 4 6 0 1.194377 1.364545 0.077829 5 1 0 2.649392 1.243619 -1.502466 6 1 0 2.648954 -1.245162 -1.501720 7 1 0 1.088069 -2.444703 -0.011578 8 1 0 1.089043 2.444685 -0.013106 9 6 0 -2.404453 0.000259 0.418540 10 6 0 -0.758581 0.694284 -0.971156 11 6 0 -0.758449 -0.694933 -0.970553 12 1 0 -3.487768 0.000274 0.239560 13 1 0 -0.506030 1.344008 -1.792476 14 1 0 -0.506495 -1.345080 -1.791750 15 1 0 -2.200876 0.000679 1.498173 16 8 0 -1.815926 -1.147967 -0.185148 17 8 0 -1.815808 1.148018 -0.185996 18 6 0 0.792655 0.779578 1.416463 19 1 0 1.507965 1.142566 2.167557 20 1 0 -0.180669 1.184184 1.715048 21 6 0 0.792524 -0.778580 1.416954 22 1 0 -0.180739 -1.182816 1.716201 23 1 0 1.508119 -1.141224 2.167932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126936 0.9486281 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986737477303 1.329300951318 -1.373858369771 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986737477303 1.329300951318 -1.373858369771 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986737477303 1.329300951318 -1.373858369771 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986737477303 1.329300951318 -1.373858369771 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986276287637 -1.330973031589 -1.373076185245 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 3.986276287637 -1.330973031589 -1.373076185245 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 3.986276287637 -1.330973031589 -1.373076185245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986276287637 -1.330973031589 -1.373076185245 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.255592951688 -2.578545460816 0.148347691397 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.255592951688 -2.578545460816 0.148347691397 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.255592951688 -2.578545460816 0.148347691397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.255592951688 -2.578545460816 0.148347691397 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.257045650571 2.578616270843 0.147075702764 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 2.257045650571 2.578616270843 0.147075702764 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 2.257045650571 2.578616270843 0.147075702764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.257045650571 2.578616270843 0.147075702764 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006625447368 2.350099581261 -2.839248828350 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.006625447368 2.350099581261 -2.839248828350 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.005798011894 -2.353015972182 -2.837839404260 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 5.005798011894 -2.353015972182 -2.837839404260 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.056152446509 -4.619818455930 -0.021880083235 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 2.056152446509 -4.619818455930 -0.021880083235 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.057992945806 4.619785510180 -0.024767149735 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 2.057992945806 4.619785510180 -0.024767149735 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -4.543756960211 0.000488495419 0.790925107416 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 -4.543756960211 0.000488495419 0.790925107416 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 -4.543756960211 0.000488495419 0.790925107416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -4.543756960211 0.000488495419 0.790925107416 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.433510611282 1.312006748497 -1.835219807098 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 C10 Shell 30 SP 3 bf 85 - 88 -1.433510611282 1.312006748497 -1.835219807098 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 C10 Shell 31 SP 1 bf 89 - 92 -1.433510611282 1.312006748497 -1.835219807098 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.433510611282 1.312006748497 -1.835219807098 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.433261362481 -1.313232852157 -1.834079054477 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.433261362481 -1.313232852157 -1.834079054477 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.433261362481 -1.313232852157 -1.834079054477 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.433261362481 -1.313232852157 -1.834079054477 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -6.590926037757 0.000516863363 0.452702750042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -6.590926037757 0.000516863363 0.452702750042 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.956257670061 2.539806315639 -3.387288512308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.956257670061 2.539806315639 -3.387288512308 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.957136931724 -2.541832914246 -3.385917535523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.957136931724 -2.541832914246 -3.385917535523 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -4.159052963620 0.001283948845 2.831136583017 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -4.159052963620 0.001283948845 2.831136583017 0.1612777588D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.431603627468 -2.169343348988 -0.349878398945 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 O16 Shell 46 SP 3 bf 123 - 126 -3.431603627468 -2.169343348988 -0.349878398945 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 O16 Shell 47 SP 1 bf 127 - 130 -3.431603627468 -2.169343348988 -0.349878398945 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.431603627468 -2.169343348988 -0.349878398945 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.431379609083 2.169439462650 -0.351481800534 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 O17 Shell 50 SP 3 bf 138 - 141 -3.431379609083 2.169439462650 -0.351481800534 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 O17 Shell 51 SP 1 bf 142 - 145 -3.431379609083 2.169439462650 -0.351481800534 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.431379609083 2.169439462650 -0.351481800534 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.497900896193 1.473189653314 2.676726333164 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 C18 Shell 54 SP 3 bf 153 - 156 1.497900896193 1.473189653314 2.676726333164 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 C18 Shell 55 SP 1 bf 157 - 160 1.497900896193 1.473189653314 2.676726333164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.497900896193 1.473189653314 2.676726333164 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 2.849640545943 2.159137234178 4.096089735056 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 2.849640545943 2.159137234178 4.096089735056 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -0.341415208792 2.237783551474 3.240970177557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -0.341415208792 2.237783551474 3.240970177557 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.497652428095 -1.471303341379 2.677654811744 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.497652428095 -1.471303341379 2.677654811744 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.497652428095 -1.471303341379 2.677654811744 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.497652428095 -1.471303341379 2.677654811744 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.341546813325 -2.235198688266 3.243149345806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.341546813325 -2.235198688266 3.243149345806 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.849931575083 -2.156600484300 4.096797138406 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.849931575083 -2.156600484300 4.096797138406 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5226892546 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: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\real exo\please work b3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668959 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 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.96D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.93D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98100 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00112 0.00033 0.00019 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4YY 0.00000 0.00369 0.00000 0.00189 0.00000 182 4ZZ 0.00000 -0.00123 0.00000 -0.00167 0.00000 183 4XY 0.00000 0.00000 0.00074 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00104 0.00000 0.00000 0.00000 0.00072 186 22 H 1S 0.00000 -0.00122 -0.00112 -0.00277 -0.00020 187 2S -0.00003 -0.00090 -0.00407 -0.00869 -0.00031 188 23 H 1S -0.00008 -0.00222 -0.00056 -0.00202 -0.00076 189 2S -0.00081 -0.00793 -0.00243 -0.00760 -0.00160 161 162 163 164 165 161 4XX 0.00113 162 4YY -0.00011 0.00121 163 4ZZ -0.00006 -0.00011 0.00105 164 4XY 0.00000 0.00000 0.00000 0.00096 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00130 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00062 -0.00087 0.00098 0.00087 0.00338 168 2S 0.00050 -0.00155 0.00172 0.00021 0.00078 169 20 H 1S 0.00438 -0.00079 -0.00093 0.00195 0.00104 170 2S 0.00431 -0.00101 -0.00230 0.00042 0.00029 171 21 C 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 172 2S -0.00023 0.00250 -0.00022 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00114 0.00000 174 2PY -0.00056 0.00251 -0.00064 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00079 0.00369 -0.00124 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00074 0.00000 178 3PY -0.00111 0.00189 -0.00167 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00002 -0.00001 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00016 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00002 0.00000 0.00005 0.00000 187 2S -0.00005 -0.00016 0.00020 0.00028 -0.00001 188 23 H 1S 0.00000 0.00003 0.00000 0.00003 0.00000 189 2S 0.00013 -0.00003 0.00003 0.00017 -0.00003 166 167 168 169 170 166 4YZ 0.00091 167 19 H 1S 0.00098 0.21529 168 2S 0.00021 0.11394 0.15894 169 20 H 1S 0.00021 -0.00052 -0.00818 0.21593 170 2S 0.00003 -0.00841 -0.02546 0.11187 0.16629 171 21 C 1S 0.00000 0.00000 0.00013 0.00000 0.00009 172 2S 0.00000 -0.00013 -0.00208 -0.00011 -0.00166 173 2PX 0.00000 -0.00008 -0.00121 -0.00012 -0.00196 174 2PY 0.00000 -0.00033 -0.00487 -0.00032 -0.00464 175 2PZ 0.00104 -0.00008 -0.00081 0.00000 -0.00003 176 3S 0.00000 -0.00222 -0.00793 -0.00122 -0.00090 177 3PX 0.00000 -0.00056 -0.00243 -0.00112 -0.00407 178 3PY 0.00000 -0.00203 -0.00760 -0.00278 -0.00869 179 3PZ 0.00072 -0.00076 -0.00160 -0.00020 -0.00031 180 4XX 0.00000 0.00000 0.00013 0.00000 -0.00005 181 4YY 0.00000 0.00003 -0.00003 0.00002 -0.00015 182 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00020 183 4XY 0.00000 0.00003 0.00017 0.00005 0.00028 184 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 185 4YZ -0.00012 0.00003 0.00015 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00039 -0.00003 -0.00165 187 2S 0.00002 0.00041 0.00361 -0.00165 -0.00907 188 23 H 1S 0.00003 -0.00005 -0.00202 0.00000 0.00041 189 2S 0.00015 -0.00202 -0.00836 0.00039 0.00361 171 172 173 174 175 171 21 C 1S 2.05092 172 2S -0.01170 0.30682 173 2PX 0.00000 0.00000 0.41188 174 2PY 0.00000 0.00000 0.00000 0.38124 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.38896 176 3S -0.03425 0.22724 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10594 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09887 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10249 180 4XX -0.00141 0.00014 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00365 0.00000 0.00000 0.00000 182 4ZZ -0.00129 -0.00249 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00170 0.02785 0.07932 0.01253 0.00676 187 2S -0.00043 0.00951 0.05032 0.00743 0.00405 188 23 H 1S -0.00166 0.02734 0.04270 0.00965 0.04453 189 2S -0.00064 0.00994 0.02853 0.00580 0.02891 176 177 178 179 180 176 3S 0.30209 177 3PX 0.00000 0.08584 178 3PY 0.00000 0.00000 0.08588 179 3PZ 0.00000 0.00000 0.00000 0.09074 180 4XX -0.00022 0.00000 0.00000 0.00000 0.00113 181 4YY -0.00324 0.00000 0.00000 0.00000 -0.00011 182 4ZZ -0.00010 0.00000 0.00000 0.00000 -0.00006 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03034 0.05113 0.00786 0.00551 0.00438 187 2S -0.00477 0.04889 0.00645 0.00409 0.00431 188 23 H 1S 0.03402 0.02649 0.00709 0.02915 0.00062 189 2S 0.01332 0.02785 0.00655 0.02842 0.00050 181 182 183 184 185 181 4YY 0.00121 182 4ZZ -0.00011 0.00105 183 4XY 0.00000 0.00000 0.00096 184 4XZ 0.00000 0.00000 0.00000 0.00130 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00091 186 22 H 1S -0.00079 -0.00093 0.00195 0.00105 0.00021 187 2S -0.00102 -0.00230 0.00042 0.00029 0.00003 188 23 H 1S -0.00087 0.00098 0.00087 0.00338 0.00098 189 2S -0.00155 0.00172 0.00021 0.00078 0.00021 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16627 188 23 H 1S -0.00052 -0.00841 0.21529 189 2S -0.00817 -0.02546 0.11394 0.15894 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70502 3 2PX 0.64892 4 2PY 0.74797 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32201 8 3PY 0.20201 9 3PZ 0.30108 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70500 18 2PX 0.64895 19 2PY 0.74793 20 2PZ 0.68317 21 3S 0.50004 22 3PX 0.32195 23 3PY 0.20206 24 3PZ 0.30109 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 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72533 35 2PZ 0.68245 36 3S 0.59626 37 3PX 0.32765 38 3PY 0.24313 39 3PZ 0.25792 40 4XX -0.01514 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99262 47 2S 0.70384 48 2PX 0.61233 49 2PY 0.72536 50 2PZ 0.68248 51 3S 0.59616 52 3PX 0.32774 53 3PY 0.24309 54 3PZ 0.25793 55 4XX -0.01516 56 4YY 0.01157 57 4ZZ -0.00535 58 4XY 0.00395 59 4XZ 0.00661 60 4YZ 0.00631 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35111 65 7 H 1S 0.53359 66 2S 0.34360 67 8 H 1S 0.53359 68 2S 0.34361 69 9 C 1S 1.99193 70 2S 0.70993 71 2PX 0.72993 72 2PY 0.53054 73 2PZ 0.72498 74 3S 0.45538 75 3PX 0.24758 76 3PY 0.09851 77 3PZ 0.23709 78 4XX 0.01406 79 4YY 0.00334 80 4ZZ 0.01373 81 4XY 0.01769 82 4XZ 0.00681 83 4YZ 0.01935 84 10 C 1S 1.99219 85 2S 0.70395 86 2PX 0.59318 87 2PY 0.75707 88 2PZ 0.65432 89 3S 0.49493 90 3PX 0.25387 91 3PY 0.17397 92 3PZ 0.26762 93 4XX -0.00743 94 4YY 0.00526 95 4ZZ -0.00002 96 4XY 0.01112 97 4XZ 0.01090 98 4YZ 0.01425 99 11 C 1S 1.99219 100 2S 0.70393 101 2PX 0.59315 102 2PY 0.75710 103 2PZ 0.65427 104 3S 0.49504 105 3PX 0.25387 106 3PY 0.17401 107 3PZ 0.26758 108 4XX -0.00742 109 4YY 0.00527 110 4ZZ -0.00003 111 4XY 0.01112 112 4XZ 0.01091 113 4YZ 0.01425 114 12 H 1S 0.54013 115 2S 0.30934 116 13 H 1S 0.52970 117 2S 0.30212 118 14 H 1S 0.52971 119 2S 0.30214 120 15 H 1S 0.54160 121 2S 0.31780 122 16 O 1S 1.99234 123 2S 0.89932 124 2PX 0.93691 125 2PY 0.96347 126 2PZ 1.01246 127 3S 1.00629 128 3PX 0.52120 129 3PY 0.55958 130 3PZ 0.56891 131 4XX 0.00128 132 4YY -0.00121 133 4ZZ -0.00485 134 4XY 0.00765 135 4XZ 0.00371 136 4YZ 0.00695 137 17 O 1S 1.99234 138 2S 0.89932 139 2PX 0.93694 140 2PY 0.96357 141 2PZ 1.01234 142 3S 1.00628 143 3PX 0.52120 144 3PY 0.55965 145 3PZ 0.56878 146 4XX 0.00128 147 4YY -0.00122 148 4ZZ -0.00484 149 4XY 0.00766 150 4XZ 0.00371 151 4YZ 0.00696 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72498 155 2PY 0.68461 156 2PZ 0.69615 157 3S 0.58933 158 3PX 0.33283 159 3PY 0.27012 160 3PZ 0.28726 161 4XX 0.00504 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00717 165 4XZ 0.00969 166 4YZ 0.00762 167 19 H 1S 0.52953 168 2S 0.32410 169 20 H 1S 0.53199 170 2S 0.32148 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72500 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58932 177 3PX 0.33283 178 3PY 0.27008 179 3PZ 0.28727 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00969 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32149 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906130 0.509958 -0.043939 0.553448 0.367128 -0.051744 2 C 0.509958 4.906416 0.553298 -0.043961 -0.051755 0.367135 3 C -0.043939 0.553298 4.999350 -0.022705 0.006077 -0.052128 4 C 0.553448 -0.043961 -0.022705 4.999229 -0.052126 0.006076 5 H 0.367128 -0.051755 0.006077 -0.052126 0.624222 -0.007408 6 H -0.051744 0.367135 -0.052128 0.006076 -0.007408 0.624211 7 H 0.007380 -0.042416 0.361913 0.000137 -0.000145 -0.007993 8 H -0.042415 0.007378 0.000137 0.361917 -0.007994 -0.000145 9 C -0.000126 -0.000126 0.000261 0.000261 0.000000 0.000000 10 C -0.016856 -0.022850 -0.006328 0.109644 0.000632 -0.000075 11 C -0.022826 -0.016946 0.109751 -0.006321 -0.000074 0.000631 12 H 0.000006 0.000006 -0.000074 -0.000074 0.000000 0.000000 13 H -0.004214 0.002109 0.001041 -0.018618 0.000297 0.000020 14 H 0.002106 -0.004216 -0.018662 0.001042 0.000020 0.000298 15 H -0.000061 -0.000062 0.000714 0.000712 0.000000 0.000000 16 O 0.000474 0.000581 -0.010804 -0.000388 0.000001 -0.000014 17 O 0.000579 0.000474 -0.000389 -0.010796 -0.000014 0.000001 18 C -0.023530 -0.031228 -0.033024 0.374498 0.005698 -0.000155 19 H -0.005863 0.001687 0.002387 -0.039442 -0.000050 -0.000001 20 H 0.003492 0.001074 0.001386 -0.033807 -0.000199 0.000017 21 C -0.031231 -0.023518 0.374467 -0.033029 -0.000156 0.005697 22 H 0.001073 0.003496 -0.033809 0.001390 0.000017 -0.000199 23 H 0.001690 -0.005870 -0.039438 0.002381 -0.000001 -0.000050 7 8 9 10 11 12 1 C 0.007380 -0.042415 -0.000126 -0.016856 -0.022826 0.000006 2 C -0.042416 0.007378 -0.000126 -0.022850 -0.016946 0.000006 3 C 0.361913 0.000137 0.000261 -0.006328 0.109751 -0.000074 4 C 0.000137 0.361917 0.000261 0.109644 -0.006321 -0.000074 5 H -0.000145 -0.007994 0.000000 0.000632 -0.000074 0.000000 6 H -0.007993 -0.000145 0.000000 -0.000075 0.000631 0.000000 7 H 0.613631 -0.000004 -0.000038 0.001101 -0.008914 0.000000 8 H -0.000004 0.613629 -0.000038 -0.008899 0.001098 0.000000 9 C -0.000038 -0.000038 4.669087 -0.058167 -0.058174 0.366201 10 C 0.001101 -0.008899 -0.058167 4.923657 0.490188 0.003979 11 C -0.008914 0.001098 -0.058174 0.490188 4.923764 0.003982 12 H 0.000000 0.000000 0.366201 0.003979 0.003982 0.618339 13 H -0.000034 -0.000378 0.005649 0.381022 -0.042183 0.000081 14 H -0.000382 -0.000034 0.005647 -0.042179 0.381024 0.000082 15 H 0.000009 0.000009 0.360629 0.004887 0.004882 -0.072749 16 O 0.000524 -0.000011 0.255657 -0.039161 0.230603 -0.035480 17 O -0.000011 0.000523 0.255612 0.230656 -0.039163 -0.035476 18 C 0.005215 -0.051200 -0.000445 -0.004105 -0.014410 0.000065 19 H -0.000112 -0.000656 -0.000014 0.002063 0.000341 -0.000002 20 H -0.000156 -0.000666 -0.000290 -0.010510 0.000554 0.000259 21 C -0.051195 0.005215 -0.000444 -0.014429 -0.004142 0.000065 22 H -0.000666 -0.000156 -0.000289 0.000554 -0.010492 0.000258 23 H -0.000656 -0.000112 -0.000014 0.000341 0.002066 -0.000002 13 14 15 16 17 18 1 C -0.004214 0.002106 -0.000061 0.000474 0.000579 -0.023530 2 C 0.002109 -0.004216 -0.000062 0.000581 0.000474 -0.031228 3 C 0.001041 -0.018662 0.000714 -0.010804 -0.000389 -0.033024 4 C -0.018618 0.001042 0.000712 -0.000388 -0.010796 0.374498 5 H 0.000297 0.000020 0.000000 0.000001 -0.000014 0.005698 6 H 0.000020 0.000298 0.000000 -0.000014 0.000001 -0.000155 7 H -0.000034 -0.000382 0.000009 0.000524 -0.000011 0.005215 8 H -0.000378 -0.000034 0.000009 -0.000011 0.000523 -0.051200 9 C 0.005649 0.005647 0.360629 0.255657 0.255612 -0.000445 10 C 0.381022 -0.042179 0.004887 -0.039161 0.230656 -0.004105 11 C -0.042183 0.381024 0.004882 0.230603 -0.039163 -0.014410 12 H 0.000081 0.000082 -0.072749 -0.035480 -0.035476 0.000065 13 H 0.540687 -0.000192 -0.000393 0.002501 -0.036731 0.000460 14 H -0.000192 0.540756 -0.000394 -0.036736 0.002500 0.000286 15 H -0.000393 -0.000394 0.665400 -0.050905 -0.050904 0.000523 16 O 0.002501 -0.036736 -0.050905 8.190640 -0.042474 0.000319 17 O -0.036731 0.002500 -0.050904 -0.042474 8.190552 -0.004494 18 C 0.000460 0.000286 0.000523 0.000319 -0.004494 5.060537 19 H -0.000059 0.000003 0.000088 -0.000028 0.000029 0.375831 20 H 0.000522 -0.000050 -0.001800 0.000123 0.013077 0.352745 21 C 0.000286 0.000464 0.000521 -0.004490 0.000322 0.333676 22 H -0.000050 0.000522 -0.001797 0.013065 0.000123 -0.027676 23 H 0.000003 -0.000059 0.000088 0.000029 -0.000028 -0.034059 19 20 21 22 23 1 C -0.005863 0.003492 -0.031231 0.001073 0.001690 2 C 0.001687 0.001074 -0.023518 0.003496 -0.005870 3 C 0.002387 0.001386 0.374467 -0.033809 -0.039438 4 C -0.039442 -0.033807 -0.033029 0.001390 0.002381 5 H -0.000050 -0.000199 -0.000156 0.000017 -0.000001 6 H -0.000001 0.000017 0.005697 -0.000199 -0.000050 7 H -0.000112 -0.000156 -0.051195 -0.000666 -0.000656 8 H -0.000656 -0.000666 0.005215 -0.000156 -0.000112 9 C -0.000014 -0.000290 -0.000444 -0.000289 -0.000014 10 C 0.002063 -0.010510 -0.014429 0.000554 0.000341 11 C 0.000341 0.000554 -0.004142 -0.010492 0.002066 12 H -0.000002 0.000259 0.000065 0.000258 -0.000002 13 H -0.000059 0.000522 0.000286 -0.000050 0.000003 14 H 0.000003 -0.000050 0.000464 0.000522 -0.000059 15 H 0.000088 -0.001800 0.000521 -0.001797 0.000088 16 O -0.000028 0.000123 -0.004490 0.013065 0.000029 17 O 0.000029 0.013077 0.000322 0.000123 -0.000028 18 C 0.375831 0.352745 0.333676 -0.027676 -0.034059 19 H 0.602113 -0.042578 -0.034067 0.004405 -0.012450 20 H -0.042578 0.605953 -0.027672 -0.012410 0.004406 21 C -0.034067 -0.027672 5.060561 0.352756 0.375823 22 H 0.004405 -0.012410 0.352756 0.605934 -0.042568 23 H -0.012450 0.004406 0.375823 -0.042568 0.602100 Mulliken charges: 1 1 C -0.110658 2 C -0.110665 3 C -0.149483 4 C -0.149471 5 H 0.115828 6 H 0.115824 7 H 0.122812 8 H 0.122801 9 C 0.199161 10 C 0.074832 11 C 0.074761 12 H 0.150533 13 H 0.168173 14 H 0.168152 15 H 0.140603 16 O -0.474026 17 O -0.473969 18 C -0.285527 19 H 0.146375 20 H 0.146528 21 C -0.285482 22 H 0.146519 23 H 0.146379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005170 2 C 0.005160 3 C -0.026671 4 C -0.026670 9 C 0.490297 10 C 0.243004 11 C 0.242913 16 O -0.474026 17 O -0.473969 18 C 0.007376 21 C 0.007416 APT charges: 1 1 C -0.098962 2 C -0.099421 3 C 0.123671 4 C 0.123370 5 H 0.001902 6 H 0.001922 7 H -0.027093 8 H -0.027099 9 C 0.788441 10 C 0.345920 11 C 0.345636 12 H -0.078391 13 H 0.008152 14 H 0.008098 15 H -0.070682 16 O -0.678345 17 O -0.678616 18 C 0.068949 19 H -0.041906 20 H -0.021298 21 C 0.068953 22 H -0.021304 23 H -0.041897 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097060 2 C -0.097499 3 C 0.096578 4 C 0.096271 9 C 0.639368 10 C 0.354072 11 C 0.353734 16 O -0.678345 17 O -0.678616 18 C 0.005745 21 C 0.005752 Electronic spatial extent (au): = 1462.9374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2918 Y= 0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0977 XY= -0.0012 XZ= -2.5914 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0012 XZ= -2.5914 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3439 YYY= -0.0037 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0059 XXZ= 2.3255 XZZ= -4.2952 YZZ= 0.0021 YYZ= -4.6289 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4007 YYYY= -454.0306 ZZZZ= -400.8076 XXXY= -0.0139 XXXZ= -25.2348 YYYX= 0.0009 YYYZ= 0.0012 ZZZX= 1.4108 ZZZY= -0.0085 XXYY= -270.3239 XXZZ= -230.4656 YYZZ= -137.0199 XXYZ= 0.0085 YYXZ= -2.4750 ZZXY= 0.0023 N-N= 6.505226892546D+02 E-N=-2.466013941938D+03 KE= 4.958562985370D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176851 29.026249 2 O -19.176816 29.026260 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186437 15.889448 7 O -10.186410 15.885069 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885788 12 O -1.107126 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400511 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895180 19 O -0.614510 1.756407 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178772 24 O -0.494175 0.996072 25 O -0.470196 1.352483 26 O -0.446704 1.573937 27 O -0.443555 1.142250 28 O -0.441061 1.574462 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719082 32 O -0.384144 1.292312 33 O -0.373263 1.574639 34 O -0.355250 2.367337 35 O -0.348812 1.413689 36 O -0.328576 1.796848 37 O -0.319424 1.469878 38 O -0.317079 1.391340 39 O -0.286252 1.368565 40 O -0.198000 1.279611 41 O -0.185601 1.798683 42 V -0.006977 1.479620 43 V 0.010181 1.673666 44 V 0.083769 0.939877 45 V 0.112319 0.984339 46 V 0.119120 1.771693 47 V 0.122465 1.841635 48 V 0.123158 1.000157 49 V 0.135169 1.073536 50 V 0.144246 1.535748 51 V 0.145263 1.041252 52 V 0.163925 1.653018 53 V 0.171447 1.388939 54 V 0.177644 1.367554 55 V 0.192704 1.270969 56 V 0.197721 2.353050 57 V 0.203004 1.219676 58 V 0.228816 1.314927 59 V 0.236115 1.143409 60 V 0.242696 1.411935 61 V 0.249130 1.439855 62 V 0.304401 1.683435 63 V 0.313614 1.479599 64 V 0.326622 1.752513 65 V 0.370111 2.525416 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842598 69 V 0.491399 1.615904 70 V 0.508273 2.036066 71 V 0.523157 2.095901 72 V 0.546507 2.522669 73 V 0.547872 1.755727 74 V 0.548669 2.108020 75 V 0.568897 2.371417 76 V 0.579354 2.171808 77 V 0.607445 2.323651 78 V 0.613359 1.951016 79 V 0.618221 1.942370 80 V 0.636316 2.359058 81 V 0.663101 2.521636 82 V 0.678638 2.532030 83 V 0.712839 2.399722 84 V 0.722948 2.418590 85 V 0.740949 2.512550 86 V 0.751915 2.579599 87 V 0.775339 2.174008 88 V 0.795756 2.393438 89 V 0.798762 2.614818 90 V 0.810664 2.533612 91 V 0.828479 2.500891 92 V 0.841996 2.285400 93 V 0.854436 2.766165 94 V 0.864518 2.706303 95 V 0.880619 2.597227 96 V 0.884470 2.489031 97 V 0.885197 2.711084 98 V 0.887090 2.868008 99 V 0.898057 2.577369 100 V 0.913803 2.700586 101 V 0.937174 2.656081 102 V 0.940278 2.589283 103 V 0.951221 2.714833 104 V 1.007967 2.256239 105 V 1.014398 2.335484 106 V 1.022972 2.836237 107 V 1.027193 2.465795 108 V 1.092047 3.076242 109 V 1.099176 2.655316 110 V 1.114142 2.822354 111 V 1.149189 2.615966 112 V 1.151811 2.999919 113 V 1.189380 2.470830 114 V 1.204061 2.547924 115 V 1.251296 2.394829 116 V 1.264441 2.522733 117 V 1.367270 2.620183 118 V 1.370433 2.851943 119 V 1.398344 2.557561 120 V 1.427152 2.655770 121 V 1.432168 2.569782 122 V 1.438605 2.643352 123 V 1.475733 2.604472 124 V 1.492053 2.727508 125 V 1.526436 2.731790 126 V 1.585304 2.729156 127 V 1.639972 2.848220 128 V 1.661075 2.867755 129 V 1.720401 2.847896 130 V 1.723417 2.955718 131 V 1.758448 2.889987 132 V 1.770895 3.084119 133 V 1.794201 3.089679 134 V 1.859996 3.080302 135 V 1.877740 3.223164 136 V 1.885292 3.368957 137 V 1.908433 3.243751 138 V 1.935589 3.247650 139 V 1.958242 3.420367 140 V 1.976491 3.549546 141 V 1.978282 3.712844 142 V 1.981005 3.537052 143 V 2.000547 3.502639 144 V 2.019345 3.666142 145 V 2.041531 3.521297 146 V 2.088856 3.490862 147 V 2.120256 3.689690 148 V 2.140782 3.517677 149 V 2.160261 3.640888 150 V 2.230032 3.505804 151 V 2.254890 3.549562 152 V 2.262092 3.557703 153 V 2.279792 3.600082 154 V 2.291936 3.680199 155 V 2.309525 3.817460 156 V 2.318516 3.601871 157 V 2.371178 3.779067 158 V 2.401492 3.844877 159 V 2.434362 3.875177 160 V 2.448046 3.771089 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522271 3.909361 164 V 2.545400 4.007244 165 V 2.598869 4.362494 166 V 2.627361 4.427678 167 V 2.645162 4.262091 168 V 2.675715 4.223318 169 V 2.692961 4.304427 170 V 2.694419 4.369122 171 V 2.736160 4.291608 172 V 2.765835 4.302922 173 V 2.803848 4.577474 174 V 2.866823 4.485872 175 V 2.879870 4.651800 176 V 2.944552 4.768071 177 V 3.105786 4.916533 178 V 3.131141 4.838646 179 V 4.006179 10.862383 180 V 4.105674 10.794416 181 V 4.127678 10.147679 182 V 4.252013 10.394783 183 V 4.268109 10.249961 184 V 4.362041 10.479330 185 V 4.370213 10.258815 186 V 4.448551 10.340457 187 V 4.489377 10.367798 188 V 4.649641 10.705343 189 V 4.874501 11.552495 Total kinetic energy from orbitals= 4.958562985370D+02 Exact polarizability: 121.195 -0.005 96.577 -6.401 0.002 86.091 Approx polarizability: 204.024 -0.024 180.116 -8.212 -0.005 127.239 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 --- -528.9481 -6.1640 -0.0007 -0.0007 0.0003 2.3454 Low frequencies --- 12.7491 98.5147 123.2499 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5921973 5.1139935 9.0107526 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 -- -528.9481 98.5091 123.2457 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 2 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 4 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 5 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 7 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 8 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 9 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 10 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 11 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 12 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 13 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 14 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 15 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 16 8 -0.03 -0.02 0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 17 8 -0.03 0.02 0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 18 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 19 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 20 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 21 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 22 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 23 1 -0.11 0.02 0.11 0.07 -0.10 0.02 0.05 0.01 0.02 4 5 6 A A A Frequencies -- 135.1231 172.9588 199.8794 Red. masses -- 4.5114 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 0.05 0.00 0.06 0.02 -0.03 0.02 2 6 -0.08 0.02 -0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 3 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 4 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 5 1 0.16 0.05 0.15 0.15 0.00 0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 7 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 8 1 0.28 0.08 0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 9 6 0.00 0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 10 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 11 6 0.06 -0.07 0.09 -0.02 0.00 -0.09 -0.01 0.02 0.00 12 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 13 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 14 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 15 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 16 8 0.08 -0.02 0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 17 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 0.04 0.01 0.05 18 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 19 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 20 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 22 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 23 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.3099 278.3890 369.6462 Red. masses -- 6.9595 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 -0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 -0.10 0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.06 -0.10 -0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 5 1 -0.02 -0.14 -0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 0.02 -0.14 0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 1 0.00 -0.09 0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 8 1 0.00 -0.09 -0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 9 6 0.00 -0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 10 6 -0.12 0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 11 6 0.12 0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 12 1 0.00 -0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 13 1 -0.22 0.31 0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 14 1 0.22 0.31 -0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 15 1 0.00 0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 16 8 0.31 0.06 0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 17 8 -0.31 0.06 -0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 18 6 -0.04 -0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 19 1 -0.05 -0.01 -0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 20 1 -0.05 -0.10 -0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 21 6 0.04 -0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 22 1 0.05 -0.10 0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 23 1 0.05 -0.01 0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 507.8308 539.4898 592.9255 Red. masses -- 4.7182 4.0273 3.8956 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.07 -0.16 2 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.03 0.06 0.17 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 4 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 8 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 11 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 12 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 14 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.23 0.04 -0.23 15 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 17 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 18 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.05 19 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 20 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 21 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.07 0.04 22 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 23 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.12 13 14 15 A A A Frequencies -- 595.6485 707.4168 745.6976 Red. masses -- 5.4317 1.2354 5.6449 Frc consts -- 1.1354 0.3642 1.8494 IR Inten -- 0.8930 31.6175 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 2 6 0.14 0.03 -0.16 -0.04 0.02 -0.04 0.03 -0.01 0.04 3 6 0.01 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 5 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 6 1 0.03 -0.21 -0.07 0.31 -0.03 0.24 -0.27 0.07 -0.22 7 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 8 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 9 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 10 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 11 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.03 0.09 0.02 -0.09 12 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 13 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 14 1 -0.21 0.00 -0.15 -0.26 0.06 -0.19 -0.14 -0.22 0.04 15 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 17 8 -0.01 -0.01 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 18 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 19 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 20 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 21 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 22 1 -0.09 -0.04 -0.03 0.00 0.02 0.02 -0.03 0.04 -0.07 23 1 -0.14 -0.11 0.19 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.9330 811.9931 834.9560 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7153 0.0035 19.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.10 -0.04 0.03 -0.06 0.01 0.00 3 6 0.02 -0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 4 6 0.02 0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 5 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 6 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 0.14 -0.05 0.18 7 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 8 1 -0.06 0.03 -0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 9 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 10 6 0.01 0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 11 6 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 12 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 13 1 -0.37 -0.21 -0.32 -0.17 -0.05 -0.21 -0.36 -0.21 -0.42 14 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 15 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 16 8 -0.01 -0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 17 8 -0.01 0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 18 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 19 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 20 1 -0.07 -0.09 -0.16 0.00 -0.04 0.11 -0.03 -0.01 -0.05 21 6 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 22 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.02 0.05 23 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 0.07 -0.01 -0.15 19 20 21 A A A Frequencies -- 840.1825 855.6423 875.7953 Red. masses -- 2.2425 1.4325 3.2584 Frc consts -- 0.9327 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 2 6 -0.05 0.01 0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 3 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 4 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 5 1 -0.03 0.02 0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 0.26 0.01 0.15 0.13 0.01 0.10 7 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 8 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 9 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.17 -0.08 11 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 12 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 13 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 14 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 18 6 0.11 -0.14 -0.10 0.04 0.06 0.08 0.02 0.01 -0.01 19 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 20 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 21 6 0.11 0.14 -0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 22 1 -0.08 0.41 -0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 23 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8131 948.4815 961.8775 Red. masses -- 2.2220 3.1703 1.2947 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6377 48.5502 1.5877 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.02 0.04 2 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.05 3 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 -0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 5 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.24 -0.09 -0.19 6 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 7 1 0.05 0.11 0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 8 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 9 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 10 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 11 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 12 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 13 1 0.01 0.10 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 14 1 -0.01 0.11 -0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 15 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 16 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 17 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 18 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 19 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 20 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 21 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 22 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.02 -0.01 23 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.01 -0.15 -0.02 25 26 27 A A A Frequencies -- 962.4827 1006.9295 1012.1105 Red. masses -- 1.7848 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8693 19.5962 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.00 -0.03 0.08 0.06 -0.05 2 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 5 1 0.52 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 6 1 -0.51 0.13 -0.32 0.09 -0.01 0.03 0.15 -0.03 0.27 7 1 0.12 -0.11 -0.01 -0.23 0.01 -0.02 -0.49 0.00 -0.33 8 1 -0.14 -0.12 0.00 -0.24 -0.01 -0.03 0.48 0.00 0.33 9 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 10 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 11 6 0.01 0.02 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 12 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 13 1 -0.08 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 14 1 0.07 0.05 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 15 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 17 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 18 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 19 1 -0.06 0.07 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 20 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 21 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 22 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 23 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2485 1053.6153 1071.0839 Red. masses -- 2.7677 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1600 5.9490 97.2651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 2 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 3 6 0.05 0.13 0.02 0.07 0.04 0.05 0.03 0.00 0.04 4 6 0.05 -0.14 0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 5 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 6 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 7 1 0.15 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 8 1 0.15 -0.17 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 9 6 -0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 10 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 11 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 12 1 -0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 -0.11 13 1 -0.01 -0.13 -0.08 -0.06 0.00 0.03 -0.29 0.50 0.16 14 1 -0.01 0.13 -0.09 0.06 0.00 -0.03 -0.29 -0.50 0.16 15 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 16 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 17 8 0.01 0.00 -0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 18 6 0.03 0.15 -0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 19 1 0.03 0.17 -0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 20 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 21 6 0.03 -0.15 -0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 22 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 23 1 0.03 -0.17 -0.06 0.25 0.05 -0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.2422 1111.4621 1158.0988 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 8 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 9 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 10 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 11 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 12 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 13 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 14 1 0.59 -0.11 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 15 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 16 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 17 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 18 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 19 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 20 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 21 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 22 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 23 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5121 1184.7529 1206.1419 Red. masses -- 1.1414 1.1722 1.8395 Frc consts -- 0.9436 0.9694 1.5767 IR Inten -- 46.8465 0.3245 208.1141 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.04 -0.02 0.00 -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 -0.03 0.00 0.01 0.04 0.04 -0.05 0.01 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 0.16 -0.35 -0.14 0.18 -0.39 -0.16 0.10 -0.23 -0.09 6 1 0.19 0.40 -0.17 -0.15 -0.33 0.13 0.10 0.23 -0.09 7 1 -0.21 -0.02 0.40 0.28 0.05 -0.42 -0.10 0.00 0.18 8 1 -0.16 0.01 0.33 -0.31 0.05 0.49 -0.10 0.00 0.18 9 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 10 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 11 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 12 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 13 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 -0.31 -0.18 14 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 0.31 -0.18 15 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 16 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 17 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 18 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 19 1 -0.02 -0.03 0.05 0.00 0.10 -0.04 0.07 0.27 -0.20 20 1 0.06 0.28 -0.19 0.02 0.08 -0.05 -0.02 -0.01 0.02 21 6 0.01 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 22 1 0.06 -0.29 -0.19 -0.01 0.04 0.02 -0.02 0.01 0.02 23 1 -0.02 0.02 0.04 -0.01 0.10 0.05 0.07 -0.27 -0.20 37 38 39 A A A Frequencies -- 1207.9868 1236.3022 1298.8933 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1281 3.1932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 8 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 9 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 11 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 12 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 13 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 14 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 15 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 16 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 17 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 19 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 20 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 21 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 22 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 23 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1307.2535 1318.6905 1371.3464 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0281 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.04 0.02 2 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 4 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 5 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.11 -0.24 -0.09 6 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.11 -0.24 0.09 7 1 0.00 0.00 0.00 0.02 0.02 0.02 -0.17 0.01 0.28 8 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.17 0.01 -0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 11 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 12 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 13 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 14 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 15 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 16 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.06 19 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 0.08 0.24 -0.19 20 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 21 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.06 22 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 -0.06 0.36 0.27 23 1 -0.01 0.05 0.03 -0.07 0.23 0.17 -0.08 0.24 0.18 43 44 45 A A A Frequencies -- 1403.4338 1453.8157 1464.4755 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7757 81.0216 4.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 3 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 5 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 6 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 7 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 8 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 9 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 10 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 11 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 12 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 13 1 0.01 0.00 0.01 0.38 -0.15 -0.17 -0.10 0.14 0.05 14 1 -0.01 0.00 -0.01 0.39 0.15 -0.17 0.10 0.13 -0.05 15 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 16 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 17 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 18 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 19 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 20 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 22 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.7939 1521.1313 1540.2700 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0680 1.3317 6.2177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 2 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 3 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 4 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 5 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 7 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 8 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 10 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 11 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 12 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 13 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 14 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 15 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 19 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 20 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 21 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 22 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 23 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5603 1583.0277 1601.6605 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0915 7.1356 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.15 0.12 -0.16 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.44 0.04 7 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 8 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 9 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 10 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 13 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 14 1 0.09 0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 15 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 19 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 20 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 21 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 22 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 23 1 -0.28 -0.09 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 52 53 54 A A A Frequencies -- 3017.3653 3020.9985 3036.2983 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5682 106.8179 72.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 19 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 20 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 21 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 22 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 23 1 -0.46 0.22 -0.47 -0.02 0.01 -0.02 0.45 -0.21 0.46 55 56 57 A A A Frequencies -- 3061.2338 3069.1590 3087.4335 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3347 7.6703 35.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.83 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 19 1 0.00 0.00 0.00 0.07 0.04 0.08 -0.12 -0.07 -0.14 20 1 0.06 -0.02 -0.02 0.63 -0.25 -0.18 -0.60 0.24 0.18 21 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 22 1 0.06 0.02 -0.02 -0.62 -0.24 0.18 -0.60 -0.24 0.18 23 1 0.00 0.00 0.00 -0.06 0.04 -0.08 -0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4975 3159.2624 3171.8905 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9098 5.8046 49.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 7 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 -0.01 0.00 -0.01 0.01 0.00 0.01 20 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8104 3290.8771 3307.6201 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0868 1.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.30 0.02 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 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.05 11 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 -0.18 -0.43 0.52 -0.18 -0.44 0.53 14 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.17 0.43 0.52 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864531782.119751902.47504 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00009 Z 0.01598 -0.00009 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69732 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.20 853.09 857.00 1017.81 1072.89 1126.46 1168.28 1201.31 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.75 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.43 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431389D-73 -73.365131 -168.929458 Total V=0 0.691059D+16 15.839515 36.471832 Vib (Bot) 0.913335D-87 -87.039370 -200.415556 Vib (Bot) 1 0.208393D+01 0.318884 0.734257 Vib (Bot) 2 0.165687D+01 0.219288 0.504930 Vib (Bot) 3 0.150676D+01 0.178045 0.409965 Vib (Bot) 4 0.116403D+01 0.065966 0.151892 Vib (Bot) 5 0.997624D+00 -0.001033 -0.002379 Vib (Bot) 6 0.801003D+00 -0.096366 -0.221891 Vib (Bot) 7 0.691209D+00 -0.160391 -0.369314 Vib (Bot) 8 0.492641D+00 -0.307469 -0.707974 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224797 Vib (Bot) 11 0.253666D+00 -0.595737 -1.371736 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379098 Vib (V=0) 0.146311D+03 2.165277 4.985734 Vib (V=0) 1 0.264308D+01 0.422110 0.971944 Vib (V=0) 2 0.223067D+01 0.348435 0.802302 Vib (V=0) 3 0.208756D+01 0.319638 0.735995 Vib (V=0) 4 0.176688D+01 0.247206 0.569213 Vib (V=0) 5 0.161591D+01 0.208417 0.479898 Vib (V=0) 6 0.144425D+01 0.159642 0.367589 Vib (V=0) 7 0.135309D+01 0.131328 0.302394 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806659 13.370327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013660 -0.000013044 -0.000006439 2 6 -0.000010503 0.000009338 -0.000000936 3 6 0.000002780 0.000012791 0.000002157 4 6 -0.000026521 -0.000005062 -0.000005778 5 1 0.000000393 -0.000001281 -0.000000400 6 1 -0.000000642 0.000000426 -0.000001543 7 1 -0.000001595 0.000000391 -0.000006406 8 1 0.000006514 0.000001050 -0.000001439 9 6 0.000044334 -0.000001211 -0.000039228 10 6 0.000023735 0.000031334 0.000021725 11 6 -0.000018942 -0.000027831 0.000007091 12 1 0.000001093 -0.000001628 -0.000003348 13 1 -0.000007778 0.000001959 -0.000006093 14 1 0.000002715 -0.000002146 0.000003087 15 1 0.000010066 0.000000064 -0.000003735 16 8 -0.000009268 0.000050489 0.000018349 17 8 -0.000018439 -0.000052218 0.000015292 18 6 0.000007016 0.000004762 0.000016431 19 1 -0.000003703 -0.000001635 0.000000711 20 1 -0.000006923 0.000004886 -0.000010478 21 6 0.000006366 -0.000006904 0.000006991 22 1 -0.000011240 -0.000005585 -0.000007644 23 1 -0.000003118 0.000001057 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052218 RMS 0.000015117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044497 RMS 0.000006181 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R7 R10 D72 D70 D79 1 0.56562 0.56515 0.16959 -0.16957 -0.14499 D76 D66 D68 R16 D13 1 0.14492 0.11839 -0.11837 -0.11437 0.11055 Angle between quadratic step and forces= 80.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028637 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62028 0.00001 0.00000 0.00001 0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62039 0.00000 0.00000 -0.00009 -0.00009 2.62030 R5 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 4.37478 -0.00001 0.00000 0.00110 0.00110 4.37587 R8 2.86319 0.00000 0.00000 -0.00002 -0.00002 2.86316 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R10 4.37653 -0.00001 0.00000 -0.00061 -0.00061 4.37592 R11 2.86311 0.00000 0.00000 0.00005 0.00005 2.86316 R12 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R13 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R14 2.69193 -0.00004 0.00000 -0.00014 -0.00014 2.69179 R15 2.69199 -0.00004 0.00000 -0.00020 -0.00020 2.69179 R16 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R17 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R18 2.63214 -0.00001 0.00000 0.00006 0.00006 2.63220 R19 2.03577 0.00000 0.00000 -0.00002 -0.00002 2.03574 R20 2.63233 -0.00002 0.00000 -0.00012 -0.00012 2.63220 R21 4.44345 0.00000 0.00000 -0.00229 -0.00229 4.44116 R22 4.44353 -0.00001 0.00000 -0.00238 -0.00238 4.44115 R23 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R24 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R25 2.94449 0.00000 0.00000 0.00004 0.00004 2.94454 R26 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R27 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 2.06747 0.00000 0.00000 -0.00006 -0.00006 2.06741 A2 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A4 2.06734 0.00000 0.00000 0.00007 0.00007 2.06741 A5 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A6 2.09942 0.00000 0.00000 -0.00003 -0.00003 2.09938 A7 2.08083 0.00000 0.00000 -0.00001 -0.00001 2.08081 A8 1.72755 0.00000 0.00000 -0.00021 -0.00021 1.72734 A9 2.09859 0.00000 0.00000 0.00019 0.00019 2.09877 A10 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A11 2.01637 0.00000 0.00000 0.00006 0.00006 2.01644 A12 1.63609 0.00000 0.00000 -0.00030 -0.00030 1.63579 A13 2.08089 0.00000 0.00000 -0.00008 -0.00008 2.08081 A14 1.72719 0.00000 0.00000 0.00014 0.00014 1.72733 A15 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A16 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A17 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A18 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A19 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A20 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A21 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A22 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A23 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A24 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A25 1.86412 0.00000 0.00000 0.00017 0.00017 1.86429 A26 1.54388 0.00000 0.00000 0.00026 0.00026 1.54413 A27 1.86551 0.00001 0.00000 0.00007 0.00007 1.86557 A28 2.21860 0.00000 0.00000 -0.00006 -0.00006 2.21853 A29 1.90242 -0.00001 0.00000 -0.00014 -0.00014 1.90228 A30 1.99462 0.00000 0.00000 -0.00010 -0.00010 1.99452 A31 1.86451 0.00000 0.00000 -0.00021 -0.00021 1.86430 A32 1.54446 0.00000 0.00000 -0.00032 -0.00032 1.54414 A33 1.86561 0.00001 0.00000 -0.00004 -0.00004 1.86557 A34 2.21830 0.00000 0.00000 0.00023 0.00023 2.21853 A35 1.90223 -0.00001 0.00000 0.00004 0.00004 1.90228 A36 1.99443 0.00000 0.00000 0.00009 0.00009 1.99452 A37 1.82350 0.00000 0.00000 0.00048 0.00048 1.82398 A38 1.82359 0.00000 0.00000 0.00039 0.00039 1.82399 A39 1.05487 0.00001 0.00000 0.00066 0.00066 1.05553 A40 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86544 A41 1.86544 0.00001 0.00000 0.00000 0.00000 1.86544 A42 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A43 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A44 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A45 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A46 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A47 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A48 2.15590 -0.00001 0.00000 -0.00022 -0.00022 2.15568 A49 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A50 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A51 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A52 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A53 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15578 -0.00001 0.00000 -0.00010 -0.00010 2.15568 D1 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D2 2.90016 0.00000 0.00000 -0.00014 -0.00014 2.90003 D3 -2.89992 0.00000 0.00000 -0.00010 -0.00010 -2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99616 0.00000 0.00000 -0.00013 -0.00013 -2.99629 D6 -1.13875 0.00000 0.00000 -0.00008 -0.00008 -1.13883 D7 0.60082 0.00000 0.00000 0.00010 0.00010 0.60092 D8 -0.09727 0.00000 0.00000 -0.00027 -0.00027 -0.09753 D9 1.76015 0.00000 0.00000 -0.00021 -0.00021 1.75993 D10 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D11 2.99647 0.00000 0.00000 -0.00017 -0.00017 2.99630 D12 1.13883 0.00000 0.00000 0.00000 0.00000 1.13884 D13 -0.60136 0.00000 0.00000 0.00043 0.00043 -0.60093 D14 0.09781 0.00000 0.00000 -0.00027 -0.00027 0.09754 D15 -1.75982 0.00000 0.00000 -0.00010 -0.00010 -1.75992 D16 2.78317 0.00000 0.00000 0.00033 0.00033 2.78350 D17 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D18 1.25611 0.00000 0.00000 0.00010 0.00010 1.25621 D19 -3.02089 0.00000 0.00000 0.00009 0.00009 -3.02081 D20 -3.11386 0.00000 0.00000 0.00010 0.00010 -3.11376 D21 -0.87122 0.00000 0.00000 0.00019 0.00019 -0.87103 D22 1.13497 0.00001 0.00000 0.00017 0.00017 1.13514 D23 1.13263 0.00000 0.00000 0.00011 0.00011 1.13274 D24 -2.90791 0.00001 0.00000 0.00019 0.00019 -2.90771 D25 -0.90172 0.00001 0.00000 0.00018 0.00018 -0.90155 D26 0.56975 0.00000 0.00000 -0.00053 -0.00053 0.56922 D27 2.75062 0.00000 0.00000 -0.00058 -0.00058 2.75004 D28 -1.53538 0.00000 0.00000 -0.00058 -0.00058 -1.53596 D29 -3.01203 0.00000 0.00000 0.00003 0.00003 -3.01200 D30 -0.83116 0.00000 0.00000 -0.00001 -0.00001 -0.83117 D31 1.16602 0.00000 0.00000 -0.00002 -0.00002 1.16600 D32 -1.22204 0.00000 0.00000 -0.00014 -0.00014 -1.22219 D33 0.95883 0.00000 0.00000 -0.00019 -0.00019 0.95864 D34 2.95601 0.00000 0.00000 -0.00019 -0.00019 2.95582 D35 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D36 -1.25620 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D37 3.02080 -0.00001 0.00000 0.00000 0.00000 3.02080 D38 3.11375 0.00000 0.00000 0.00000 0.00000 3.11375 D39 0.87108 0.00000 0.00000 -0.00006 -0.00006 0.87102 D40 -1.13510 -0.00001 0.00000 -0.00004 -0.00004 -1.13515 D41 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D42 2.90777 0.00000 0.00000 -0.00006 -0.00006 2.90771 D43 0.90159 -0.00001 0.00000 -0.00005 -0.00005 0.90154 D44 1.53616 0.00000 0.00000 -0.00018 -0.00018 1.53599 D45 -2.74986 0.00000 0.00000 -0.00017 -0.00016 -2.75002 D46 -0.56899 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D47 -1.16606 0.00000 0.00000 0.00006 0.00006 -1.16600 D48 0.83110 0.00000 0.00000 0.00007 0.00007 0.83118 D49 3.01198 0.00000 0.00000 0.00003 0.00003 3.01200 D50 -2.95585 0.00000 0.00000 0.00004 0.00004 -2.95581 D51 -0.95869 0.00000 0.00000 0.00005 0.00005 -0.95864 D52 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D53 -2.59490 0.00000 0.00000 0.00037 0.00037 -2.59452 D54 2.59497 0.00000 0.00000 -0.00045 -0.00045 2.59452 D55 1.57604 0.00001 0.00000 0.00042 0.00042 1.57646 D56 0.48273 0.00000 0.00000 -0.00041 -0.00041 0.48232 D57 -0.48274 0.00000 0.00000 0.00043 0.00043 -0.48232 D58 -1.57606 -0.00001 0.00000 -0.00040 -0.00040 -1.57646 D59 2.24028 0.00000 0.00000 0.00064 0.00064 2.24092 D60 -1.92782 0.00000 0.00000 0.00062 0.00062 -1.92720 D61 0.15777 0.00000 0.00000 0.00062 0.00062 0.15839 D62 -2.24016 0.00000 0.00000 -0.00076 -0.00076 -2.24092 D63 1.92800 0.00000 0.00000 -0.00080 -0.00080 1.92720 D64 -0.15763 0.00000 0.00000 -0.00076 -0.00076 -0.15839 D65 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D66 -1.76627 0.00000 0.00000 0.00048 0.00048 -1.76579 D67 2.00990 0.00000 0.00000 -0.00014 -0.00014 2.00976 D68 1.76534 0.00000 0.00000 0.00044 0.00044 1.76578 D69 -0.00095 0.00001 0.00000 0.00094 0.00094 -0.00001 D70 -2.50796 0.00001 0.00000 0.00031 0.00031 -2.50765 D71 -2.00964 -0.00001 0.00000 -0.00011 -0.00011 -2.00975 D72 2.50725 0.00000 0.00000 0.00039 0.00039 2.50764 D73 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D74 -1.91046 0.00000 0.00000 0.00045 0.00045 -1.91000 D75 0.09830 0.00000 0.00000 0.00062 0.00062 0.09892 D76 2.69564 -0.00001 0.00000 0.00016 0.00016 2.69580 D77 1.91048 0.00000 0.00000 -0.00047 -0.00047 1.91001 D78 -0.09869 0.00000 0.00000 -0.00023 -0.00023 -0.09893 D79 -2.69496 0.00000 0.00000 -0.00083 -0.00083 -2.69579 D80 -1.26704 0.00000 0.00000 -0.00074 -0.00074 -1.26778 D81 0.45484 0.00000 0.00000 -0.00042 -0.00042 0.45442 D82 1.26661 0.00000 0.00000 0.00115 0.00115 1.26776 D83 -0.45512 0.00000 0.00000 0.00069 0.00069 -0.45443 D84 1.77103 0.00000 0.00000 0.00022 0.00022 1.77125 D85 -2.49245 0.00000 0.00000 0.00023 0.00023 -2.49222 D86 -0.42059 0.00000 0.00000 0.00028 0.00028 -0.42031 D87 -0.00041 0.00000 0.00000 0.00040 0.00040 -0.00001 D88 -2.16053 0.00001 0.00000 0.00053 0.00053 -2.16000 D89 2.08867 0.00000 0.00000 0.00050 0.00050 2.08917 D90 -2.08955 0.00000 0.00000 0.00035 0.00035 -2.08919 D91 2.03351 0.00000 0.00000 0.00048 0.00048 2.03400 D92 -0.00047 0.00000 0.00000 0.00046 0.00046 -0.00001 D93 2.15970 -0.00001 0.00000 0.00027 0.00027 2.15998 D94 -0.00042 0.00000 0.00000 0.00041 0.00041 -0.00001 D95 -2.03441 0.00000 0.00000 0.00038 0.00038 -2.03402 D96 -1.77042 0.00000 0.00000 -0.00081 -0.00081 -1.77123 D97 0.42122 0.00000 0.00000 -0.00089 -0.00089 0.42033 D98 2.49312 0.00000 0.00000 -0.00087 -0.00087 2.49224 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:49:36 2018.