Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6808. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 2\Reactants Exo B3LYP MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity gfprint int egral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-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=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99071 0.66563 0. C -0.99058 2.07339 -0.00011 H -0.4511 0.12501 -0.77521 H -0.45084 2.61379 -0.77538 C -1.90614 2.7342 0.80473 H -2.01143 3.81437 0.71406 C -1.90638 0.00514 0.80497 H -2.01187 -1.07503 0.71454 C -2.30803 2.14893 2.1432 H -1.59299 2.51188 2.89455 H -3.28151 2.55338 2.44152 C -2.30796 0.59075 2.1434 H -3.28129 0.18629 2.44218 H -1.59259 0.22806 2.89458 C -3.85879 2.06419 -0.24447 H -3.60649 2.71411 -1.06572 C -3.8588 0.67497 -0.24431 H -3.60654 0.02489 -1.06545 O -4.91617 2.51758 0.54074 O -4.91617 0.22174 0.541 C -5.50433 1.36972 1.14531 H -6.58776 1.3697 0.96702 H -5.30006 1.36985 2.22482 Add virtual bond connecting atoms C15 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.38D+00. Add virtual bond connecting atoms H23 and H11 Dist= 4.44D+00. Add virtual bond connecting atoms H23 and H13 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(11,23) 2.3499 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(13,23) 2.3502 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.779 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.4535 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.2863 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.7792 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 118.4544 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.2855 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 119.2215 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 120.253 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 98.9686 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.533 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 99.6558 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 93.7164 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 119.2228 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 120.2486 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 98.9721 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.5325 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 99.6491 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 93.7276 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 107.6879 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 109.49 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 112.7299 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6688 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2795 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.6654 calculate D2E/DX2 analytically ! ! A25 A(9,11,23) 123.5195 calculate D2E/DX2 analytically ! ! A26 A(7,12,9) 112.7311 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 109.4941 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 107.6832 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 111.6644 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.2788 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.6695 calculate D2E/DX2 analytically ! ! A32 A(12,13,23) 123.505 calculate D2E/DX2 analytically ! ! A33 A(5,15,16) 88.4733 calculate D2E/DX2 analytically ! ! A34 A(5,15,17) 106.8151 calculate D2E/DX2 analytically ! ! A35 A(5,15,19) 106.889 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.1134 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 114.2779 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.9919 calculate D2E/DX2 analytically ! ! A39 A(7,17,15) 106.8175 calculate D2E/DX2 analytically ! ! A40 A(7,17,18) 88.4756 calculate D2E/DX2 analytically ! ! A41 A(7,17,20) 106.8861 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 127.1113 calculate D2E/DX2 analytically ! ! A43 A(15,17,20) 108.9929 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 114.2774 calculate D2E/DX2 analytically ! ! A45 A(15,19,21) 106.8825 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 106.8821 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7872 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.887 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8868 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(11,23,13) 60.4793 calculate D2E/DX2 analytically ! ! A54 A(11,23,21) 104.4996 calculate D2E/DX2 analytically ! ! A55 A(13,23,21) 104.5089 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0022 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 166.1601 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -166.1632 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) -0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 171.6781 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) -34.4337 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,17) 65.2532 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 5.5895 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) 159.4777 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,17) -100.8354 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -171.6755 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) 34.4273 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,15) -65.2452 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -5.5856 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,9) -159.4828 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,15) 100.8447 calculate D2E/DX2 analytically ! ! D17 D(2,5,9,10) 88.0191 calculate D2E/DX2 analytically ! ! D18 D(2,5,9,11) -157.5512 calculate D2E/DX2 analytically ! ! D19 D(2,5,9,12) -32.6007 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) -66.7953 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) 47.6343 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 172.5848 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -169.346 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -54.9163 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 70.0341 calculate D2E/DX2 analytically ! ! D26 D(2,5,15,16) -71.9795 calculate D2E/DX2 analytically ! ! D27 D(2,5,15,17) 56.5206 calculate D2E/DX2 analytically ! ! D28 D(2,5,15,19) 173.075 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 49.9034 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 178.4035 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,19) -65.0421 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 166.5956 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -64.9044 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,19) 51.6501 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 32.6257 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) 157.5789 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) -87.9909 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -172.568 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -47.6147 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 66.8154 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -70.0193 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 54.9339 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 169.3641 calculate D2E/DX2 analytically ! ! D44 D(1,7,17,15) -56.5246 calculate D2E/DX2 analytically ! ! D45 D(1,7,17,18) 71.9746 calculate D2E/DX2 analytically ! ! D46 D(1,7,17,20) -173.08 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -178.4079 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -49.9087 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 65.0367 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 64.899 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -166.6019 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,20) -51.6564 calculate D2E/DX2 analytically ! ! D53 D(5,9,11,23) 101.5005 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,23) -142.777 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,23) -24.0645 calculate D2E/DX2 analytically ! ! D56 D(5,9,12,7) -0.0159 calculate D2E/DX2 analytically ! ! D57 D(5,9,12,13) -123.777 calculate D2E/DX2 analytically ! ! D58 D(5,9,12,14) 119.6828 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,7) -119.7202 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5187 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0215 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,7) 123.7396 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0216 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5617 calculate D2E/DX2 analytically ! ! D65 D(9,11,23,13) 26.0269 calculate D2E/DX2 analytically ! ! D66 D(9,11,23,21) -72.6545 calculate D2E/DX2 analytically ! ! D67 D(7,12,13,23) -101.4768 calculate D2E/DX2 analytically ! ! D68 D(9,12,13,23) 24.0921 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,23) 142.8037 calculate D2E/DX2 analytically ! ! D70 D(12,13,23,11) -26.0385 calculate D2E/DX2 analytically ! ! D71 D(12,13,23,21) 72.6272 calculate D2E/DX2 analytically ! ! D72 D(5,15,17,7) 0.0012 calculate D2E/DX2 analytically ! ! D73 D(5,15,17,18) -101.1755 calculate D2E/DX2 analytically ! ! D74 D(5,15,17,20) 115.1487 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,7) 101.1738 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0029 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,20) -143.6787 calculate D2E/DX2 analytically ! ! D78 D(19,15,17,7) -115.148 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,18) 143.6753 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,20) -0.0005 calculate D2E/DX2 analytically ! ! D81 D(5,15,19,21) -109.4345 calculate D2E/DX2 analytically ! ! D82 D(16,15,19,21) 154.4577 calculate D2E/DX2 analytically ! ! D83 D(17,15,19,21) 5.667 calculate D2E/DX2 analytically ! ! D84 D(7,17,20,21) 109.437 calculate D2E/DX2 analytically ! ! D85 D(15,17,20,21) -5.6663 calculate D2E/DX2 analytically ! ! D86 D(18,17,20,21) -154.454 calculate D2E/DX2 analytically ! ! D87 D(15,19,21,20) -9.073 calculate D2E/DX2 analytically ! ! D88 D(15,19,21,22) -128.3929 calculate D2E/DX2 analytically ! ! D89 D(15,19,21,23) 110.4227 calculate D2E/DX2 analytically ! ! D90 D(17,20,21,19) 9.0726 calculate D2E/DX2 analytically ! ! D91 D(17,20,21,22) 128.3924 calculate D2E/DX2 analytically ! ! D92 D(17,20,21,23) -110.4232 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,11) -27.6341 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,13) -90.3251 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,11) 90.3253 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,13) 27.6343 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,11) -148.6543 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,13) 148.6547 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990712 0.665635 0.000000 2 6 0 -0.990582 2.073390 -0.000113 3 1 0 -0.451102 0.125012 -0.775205 4 1 0 -0.450844 2.613791 -0.775383 5 6 0 -1.906136 2.734201 0.804726 6 1 0 -2.011425 3.814372 0.714064 7 6 0 -1.906378 0.005145 0.804965 8 1 0 -2.011868 -1.075025 0.714537 9 6 0 -2.308032 2.148926 2.143202 10 1 0 -1.592989 2.511881 2.894553 11 1 0 -3.281505 2.553377 2.441516 12 6 0 -2.307957 0.590748 2.143397 13 1 0 -3.281287 0.186295 2.442181 14 1 0 -1.592593 0.228061 2.894575 15 6 0 -3.858789 2.064189 -0.244470 16 1 0 -3.606486 2.714114 -1.065721 17 6 0 -3.858796 0.674968 -0.244312 18 1 0 -3.606535 0.024887 -1.065450 19 8 0 -4.916170 2.517580 0.540735 20 8 0 -4.916169 0.221742 0.541000 21 6 0 -5.504334 1.369725 1.145308 22 1 0 -6.587759 1.369705 0.967019 23 1 0 -5.300055 1.369846 2.224819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 H 1.088299 2.165175 0.000000 4 H 2.165176 1.088299 2.488779 0.000000 5 C 2.400948 1.386606 3.379523 2.151538 0.000000 6 H 3.386191 2.140838 4.273629 2.468858 1.089071 7 C 1.386600 2.400931 2.151542 3.379514 2.729056 8 H 2.140846 3.386188 2.468889 4.273643 3.811760 9 C 2.920411 2.516978 4.007682 3.490471 1.515119 10 H 3.485656 2.989023 4.524177 3.844907 2.124821 11 H 3.843475 3.382347 4.924980 4.285409 2.145558 12 C 2.516921 2.920332 3.490424 4.007599 2.558885 13 H 3.382418 3.843599 4.285473 4.925126 3.326278 14 H 2.988695 3.485237 3.844594 4.523703 3.278188 15 C 3.200248 2.878612 3.956566 3.492566 2.315725 16 H 3.489169 2.896377 4.091980 3.170558 2.527878 17 C 2.878486 3.200292 3.492374 3.956666 3.025525 18 H 2.896251 3.489200 3.170335 4.092059 3.705307 19 O 4.373936 3.987488 5.233824 4.656239 3.029343 20 O 3.987347 4.373973 4.656026 5.233917 3.929669 21 C 4.709592 4.709681 5.547327 5.547478 3.863265 22 H 5.723441 5.723540 6.499474 6.499649 4.879117 23 H 4.900630 4.900699 5.836275 5.836391 3.923878 6 7 8 9 10 6 H 0.000000 7 C 3.811759 0.000000 8 H 4.889397 1.089070 0.000000 9 C 2.214525 2.558906 3.538737 0.000000 10 H 2.574122 3.278462 4.218273 1.098886 0.000000 11 H 2.487429 3.326073 4.214230 1.095546 1.748728 12 C 3.538739 1.515123 2.214522 1.558178 2.183155 13 H 4.214485 2.145616 2.487390 2.211003 2.909182 14 H 4.218018 2.124764 2.574178 2.183148 2.283820 15 C 2.719316 3.025373 3.766361 2.848334 3.897146 16 H 2.631050 3.705178 4.479922 3.507507 4.447341 17 C 3.766580 2.315509 2.719009 3.205877 4.284928 18 H 4.480094 2.527721 2.630803 4.061170 5.091280 19 O 3.185790 3.929503 4.622985 3.083211 4.072349 20 O 4.623254 3.029098 3.185386 3.617108 4.671988 21 C 4.285170 3.863056 4.284820 3.437920 4.434298 22 H 5.194537 4.878895 5.194153 4.506291 5.474274 23 H 4.367285 3.923702 4.366981 3.092867 3.936385 11 12 13 14 15 11 H 0.000000 12 C 2.211014 0.000000 13 H 2.367082 1.095548 0.000000 14 H 2.909430 1.098888 1.748740 0.000000 15 C 2.790534 3.205935 3.328376 4.284929 0.000000 16 H 3.525927 4.061194 4.336012 5.091185 1.077271 17 C 3.327966 2.848394 2.790979 3.897180 1.389221 18 H 4.335633 3.507592 3.526374 4.447363 2.212779 19 O 2.507265 3.617179 3.423920 4.672111 1.392898 20 O 3.423538 3.083279 2.507705 4.072531 2.264868 21 C 2.832341 3.437995 2.832724 4.434529 2.263091 22 H 3.808745 4.506367 3.809110 5.474533 3.065500 23 H 2.349946 3.092939 2.350205 3.936689 2.942235 16 17 18 19 20 16 H 0.000000 17 C 2.212801 0.000000 18 H 2.689227 1.077269 0.000000 19 O 2.081970 2.264853 3.241681 0.000000 20 O 3.241719 1.392899 2.081964 2.295838 0.000000 21 C 3.209028 2.263079 3.209000 1.424436 1.424427 22 H 3.850644 3.065489 3.850605 2.072087 2.072082 23 H 3.937370 2.942225 3.937359 2.073837 2.073827 21 22 23 21 C 0.000000 22 H 1.097997 0.000000 23 H 1.098669 1.800067 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 -2.109574 0.704029 -0.726605 2 6 0 -2.109704 -0.703726 -0.726718 3 1 0 -2.649184 1.244652 -1.501810 4 1 0 -2.649442 -1.244127 -1.501988 5 6 0 -1.194150 -1.364537 0.078121 6 1 0 -1.088861 -2.444708 -0.012541 7 6 0 -1.193908 1.364519 0.078360 8 1 0 -1.088418 2.444689 -0.012068 9 6 0 -0.792254 -0.779262 1.416597 10 1 0 -1.507297 -1.142217 2.167948 11 1 0 0.181219 -1.183713 1.714911 12 6 0 -0.792329 0.778916 1.416792 13 1 0 0.181001 1.183369 1.715576 14 1 0 -1.507693 1.141603 2.167970 15 6 0 0.758503 -0.694525 -0.971075 16 1 0 0.506200 -1.344450 -1.792326 17 6 0 0.758510 0.694696 -0.970917 18 1 0 0.506249 1.344777 -1.792055 19 8 0 1.815884 -1.147916 -0.185870 20 8 0 1.815883 1.147922 -0.185605 21 6 0 2.404048 -0.000061 0.418703 22 1 0 3.487473 -0.000041 0.240414 23 1 0 2.199769 -0.000182 1.498214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127515 0.9486925 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986517223418 1.330422095393 -1.373084295467 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 -3.986517223418 1.330422095393 -1.373084295467 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 -3.986517223418 1.330422095393 -1.373084295467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986517223418 1.330422095393 -1.373084295467 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986762859461 -1.329849316810 -1.373297834520 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 -3.986762859461 -1.329849316810 -1.373297834520 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 -3.986762859461 -1.329849316810 -1.373297834520 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986762859461 -1.329849316810 -1.373297834520 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -5.006232352873 2.352051495663 -2.838009442311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -5.006232352873 2.352051495663 -2.838009442311 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.006719852088 -2.351059219619 -2.838345813563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.006719852088 -2.351059219619 -2.838345813563 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.256616526284 -2.578601113968 0.147627456545 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 C5 Shell 14 SP 3 bf 36 - 39 -2.256616526284 -2.578601113968 0.147627456545 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 C5 Shell 15 SP 1 bf 40 - 43 -2.256616526284 -2.578601113968 0.147627456545 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.256616526284 -2.578601113968 0.147627456545 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.057649129722 -4.619828478533 -0.023698894114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.057649129722 -4.619828478533 -0.023698894114 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -2.256159267526 2.578567327345 0.148079101091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -2.256159267526 2.578567327345 0.148079101091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -2.256159267526 2.578567327345 0.148079101091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -2.256159267526 2.578567327345 0.148079101091 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.056812079524 4.619792806429 -0.022805053654 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 -2.056812079524 4.619792806429 -0.022805053654 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.497143164170 -1.472591643449 2.676980531985 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.497143164170 -1.472591643449 2.676980531985 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.497143164170 -1.472591643449 2.676980531985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.497143164170 -1.472591643449 2.676980531985 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.848378600096 -2.158477206412 4.096828151655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.848378600096 -2.158477206412 4.096828151655 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.342454211735 -2.236893248014 3.240712293591 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.342454211735 -2.236893248014 3.240712293591 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497284925013 1.471938042837 2.677349028581 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.497284925013 1.471938042837 2.677349028581 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.497284925013 1.471938042837 2.677349028581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497284925013 1.471938042837 2.677349028581 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.342042203762 2.236243466065 3.241968961470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.342042203762 2.236243466065 3.241968961470 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.849126977644 2.157317130387 4.096869725630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.849126977644 2.157317130387 4.096869725630 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.433362862779 -1.312461888893 -1.835065643174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.433362862779 -1.312461888893 -1.835065643174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.433362862779 -1.312461888893 -1.835065643174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.433362862779 -1.312461888893 -1.835065643174 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.956579303364 -2.540642150890 -3.387005119532 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.956579303364 -2.540642150890 -3.387005119532 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.433376062881 1.312785339161 -1.834767066445 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.433376062881 1.312785339161 -1.834767066445 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.433376062881 1.312785339161 -1.834767066445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.433376062881 1.312785339161 -1.834767066445 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.956671845780 2.541260388273 -3.386493003750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.956671845780 2.541260388273 -3.386493003750 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431523380028 -2.169246688711 -0.351243235001 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431523380028 -2.169246688711 -0.351243235001 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431523380028 -2.169246688711 -0.351243235001 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431523380028 -2.169246688711 -0.351243235001 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431521444060 2.169258376761 -0.350742457576 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431521444060 2.169258376761 -0.350742457576 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431521444060 2.169258376761 -0.350742457576 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431521444060 2.169258376761 -0.350742457576 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542992238131 -0.000115086601 0.791234162336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542992238131 -0.000115086601 0.791234162336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542992238131 -0.000115086601 0.791234162336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542992238131 -0.000115086601 0.791234162336 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590368773652 -0.000077270257 0.454316779830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.590368773652 -0.000077270257 0.454316779830 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.156960873434 -0.000343747577 2.831214309773 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.156960873434 -0.000343747577 2.831214309773 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 650.5348053909 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.41D-07 5.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.89D-10 1.94D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.48D-13 6.84D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00054 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00081 -0.00085 0.00019 0.00040 0.00110 7 3PX 0.00033 -0.00032 0.00024 -0.00002 0.00054 8 3PY -0.00027 -0.00001 -0.00025 0.00018 -0.00035 9 3PZ 0.00024 -0.00016 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00011 0.00002 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 21 3S -0.00117 -0.00008 0.00019 0.00041 -0.00110 22 3PX -0.00046 -0.00001 0.00024 -0.00002 -0.00054 23 3PY -0.00019 0.00019 0.00025 -0.00017 -0.00035 24 3PZ -0.00028 0.00004 0.00019 -0.00007 -0.00057 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 31 3 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 32 2S 0.00010 -0.00003 0.00012 -0.00020 0.00028 33 4 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 34 2S -0.00009 0.00005 0.00012 -0.00020 -0.00028 35 5 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 36 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 37 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 38 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 39 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 40 3S 0.00115 0.00006 -0.00079 0.00147 0.00369 41 3PX -0.00004 -0.00012 -0.00019 0.00090 0.00076 42 3PY 0.00049 -0.00003 -0.00067 0.00036 0.00137 43 3PZ -0.00007 -0.00022 -0.00037 0.00000 -0.00002 44 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 45 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 46 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 47 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 48 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 49 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 50 6 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 51 2S 0.00010 -0.00001 -0.00025 -0.00007 0.00001 52 7 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 53 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 54 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 55 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 56 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 57 3S -0.00080 0.00082 -0.00079 0.00149 -0.00368 58 3PX -0.00006 -0.00011 -0.00019 0.00090 -0.00076 59 3PY 0.00038 -0.00031 0.00067 -0.00037 0.00137 60 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 61 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 62 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 63 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 64 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 65 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 66 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 67 8 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 68 2S -0.00008 0.00006 -0.00025 -0.00007 -0.00001 69 9 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 70 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 71 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 72 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 73 2PZ -0.00003 -0.00001 0.00000 0.00020 0.00028 74 3S -0.00022 0.00044 0.00051 -0.00023 0.00029 75 3PX 0.00008 0.00009 0.00001 0.00054 0.00141 76 3PY -0.00020 -0.00001 -0.00001 0.00019 0.00084 77 3PZ 0.00045 -0.00009 -0.00041 -0.00027 -0.00057 78 4XX 0.00002 -0.00001 -0.00003 -0.00006 -0.00011 79 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 80 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 81 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 82 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 83 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 84 10 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 85 2S -0.00012 0.00001 0.00012 0.00049 0.00083 86 11 H 1S 0.00010 0.00001 -0.00007 -0.00004 -0.00018 87 2S -0.00040 -0.00019 0.00010 -0.00027 -0.00023 88 12 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 89 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 90 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 91 2PY 0.00001 0.00000 0.00004 0.00004 0.00001 92 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 93 3S 0.00046 0.00018 0.00051 -0.00023 -0.00029 94 3PX 0.00000 0.00012 0.00002 0.00054 -0.00141 95 3PY -0.00014 0.00014 0.00001 -0.00019 0.00084 96 3PZ -0.00039 0.00024 -0.00041 -0.00027 0.00056 97 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 98 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 99 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 100 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 101 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 102 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 103 13 H 1S -0.00007 0.00007 -0.00007 -0.00004 0.00018 104 2S 0.00017 -0.00041 0.00010 -0.00027 0.00023 105 14 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 106 2S 0.00010 -0.00007 0.00012 0.00049 -0.00082 107 15 C 1S 0.00001 0.00000 -0.00012 0.70009 0.70430 108 2S 0.00026 0.00018 -0.00038 0.03450 0.03570 109 2PX 0.00026 0.00007 0.00006 0.00041 0.00036 110 2PY -0.00013 -0.00008 -0.00014 -0.00024 0.00010 111 2PZ 0.00020 0.00005 0.00002 0.00060 0.00067 112 3S -0.00216 -0.00065 0.00089 -0.00711 -0.01901 113 3PX -0.00110 -0.00005 0.00066 0.00005 -0.00024 114 3PY 0.00057 0.00031 0.00057 0.00049 -0.00480 115 3PZ -0.00097 0.00004 0.00080 -0.00079 -0.00265 116 4XX 0.00012 0.00001 0.00007 -0.00637 -0.00613 117 4YY 0.00014 -0.00006 -0.00003 -0.00643 -0.00591 118 4ZZ 0.00006 -0.00001 -0.00003 -0.00633 -0.00606 119 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00002 120 4XZ 0.00007 0.00001 0.00018 0.00019 0.00019 121 4YZ -0.00005 -0.00005 0.00000 0.00007 0.00001 122 16 H 1S 0.00008 0.00009 0.00006 -0.00026 -0.00012 123 2S -0.00001 0.00012 0.00039 0.00139 0.00070 124 17 C 1S -0.00001 0.00001 -0.00012 0.70396 -0.70044 125 2S -0.00007 0.00030 -0.00038 0.03470 -0.03551 126 2PX -0.00014 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0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00968 83 4YZ 0.00762 84 10 H 1S 0.52953 85 2S 0.32410 86 11 H 1S 0.53199 87 2S 0.32146 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72499 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58935 94 3PX 0.33283 95 3PY 0.27009 96 3PZ 0.28728 97 4XX 0.00505 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00716 101 4XZ 0.00969 102 4YZ 0.00762 103 13 H 1S 0.53199 104 2S 0.32148 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75708 111 2PZ 0.65431 112 3S 0.49498 113 3PX 0.25386 114 3PY 0.17399 115 3PZ 0.26763 116 4XX -0.00743 117 4YY 0.00526 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 H 1S 0.52970 123 2S 0.30213 124 17 C 1S 1.99219 125 2S 0.70394 126 2PX 0.59316 127 2PY 0.75710 128 2PZ 0.65429 129 3S 0.49498 130 3PX 0.25385 131 3PY 0.17400 132 3PZ 0.26763 133 4XX -0.00742 134 4YY 0.00527 135 4ZZ -0.00003 136 4XY 0.01112 137 4XZ 0.01091 138 4YZ 0.01425 139 18 H 1S 0.52971 140 2S 0.30213 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96358 145 2PZ 1.01234 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55961 149 3PZ 0.56877 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93698 159 2PY 0.96356 160 2PZ 1.01236 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55959 164 3PZ 0.56879 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54013 187 2S 0.30933 188 23 H 1S 0.54161 189 2S 0.31784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906266 0.509927 0.367132 -0.051752 -0.043943 0.007379 2 C 0.509927 4.906196 -0.051750 0.367130 0.553436 -0.042415 3 H 0.367132 -0.051750 0.624218 -0.007408 0.006077 -0.000145 4 H -0.051752 0.367130 -0.007408 0.624219 -0.052126 -0.007995 5 C -0.043943 0.553436 0.006077 -0.052126 4.999246 0.361913 6 H 0.007379 -0.042415 -0.000145 -0.007995 0.361913 0.613633 7 C 0.553401 -0.043944 -0.052128 0.006077 -0.022711 0.000137 8 H -0.042416 0.007379 -0.007994 -0.000145 0.000137 -0.000004 9 C -0.031232 -0.023519 -0.000156 0.005698 0.374478 -0.051200 10 H 0.001687 -0.005860 -0.000001 -0.000050 -0.039429 -0.000657 11 H 0.001074 0.003492 0.000017 -0.000199 -0.033822 -0.000665 12 C -0.023518 -0.031229 0.005698 -0.000156 -0.033027 0.005215 13 H 0.003494 0.001073 -0.000199 0.000017 0.001390 -0.000156 14 H -0.005866 0.001689 -0.000050 -0.000001 0.002383 -0.000112 15 C -0.022839 -0.016884 -0.000074 0.000631 0.109649 -0.008899 16 H 0.002107 -0.004214 0.000020 0.000298 -0.018621 -0.000379 17 C -0.016904 -0.022830 0.000631 -0.000074 -0.006325 0.001099 18 H -0.004215 0.002106 0.000298 0.000020 0.001041 -0.000034 19 O 0.000474 0.000580 0.000001 -0.000014 -0.010793 0.000523 20 O 0.000580 0.000474 -0.000014 0.000001 -0.000388 -0.000011 21 C -0.000126 -0.000126 0.000000 0.000000 0.000260 -0.000038 22 H 0.000006 0.000006 0.000000 0.000000 -0.000074 0.000000 23 H -0.000062 -0.000062 0.000000 0.000000 0.000715 0.000009 7 8 9 10 11 12 1 C 0.553401 -0.042416 -0.031232 0.001687 0.001074 -0.023518 2 C -0.043944 0.007379 -0.023519 -0.005860 0.003492 -0.031229 3 H -0.052128 -0.007994 -0.000156 -0.000001 0.000017 0.005698 4 H 0.006077 -0.000145 0.005698 -0.000050 -0.000199 -0.000156 5 C -0.022711 0.000137 0.374478 -0.039429 -0.033822 -0.033027 6 H 0.000137 -0.000004 -0.051200 -0.000657 -0.000665 0.005215 7 C 4.999289 0.361915 -0.033020 0.002385 0.001387 0.374473 8 H 0.361915 0.613631 0.005215 -0.000112 -0.000156 -0.051199 9 C -0.033020 0.005215 5.060601 0.375818 0.352741 0.333679 10 H 0.002385 -0.000112 0.375818 0.602096 -0.042571 -0.034061 11 H 0.001387 -0.000156 0.352741 -0.042571 0.605954 -0.027675 12 C 0.374473 -0.051199 0.333679 -0.034061 -0.027675 5.060580 13 H -0.033811 -0.000667 -0.027677 0.004404 -0.012412 0.352752 14 H -0.039439 -0.000655 -0.034060 -0.012447 0.004406 0.375820 15 C -0.006324 0.001100 -0.004115 0.002064 -0.010515 -0.014423 16 H 0.001041 -0.000034 0.000460 -0.000059 0.000523 0.000286 17 C 0.109667 -0.008905 -0.014419 0.000341 0.000553 -0.004126 18 H -0.018631 -0.000381 0.000286 0.000003 -0.000050 0.000462 19 O -0.000389 -0.000011 -0.004502 0.000029 0.013086 0.000321 20 O -0.010799 0.000524 0.000320 -0.000028 0.000124 -0.004492 21 C 0.000260 -0.000038 -0.000449 -0.000014 -0.000292 -0.000449 22 H -0.000074 0.000000 0.000065 -0.000002 0.000259 0.000066 23 H 0.000715 0.000009 0.000523 0.000088 -0.001806 0.000521 13 14 15 16 17 18 1 C 0.003494 -0.005866 -0.022839 0.002107 -0.016904 -0.004215 2 C 0.001073 0.001689 -0.016884 -0.004214 -0.022830 0.002106 3 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 4 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 5 C 0.001390 0.002383 0.109649 -0.018621 -0.006325 0.001041 6 H -0.000156 -0.000112 -0.008899 -0.000379 0.001099 -0.000034 7 C -0.033811 -0.039439 -0.006324 0.001041 0.109667 -0.018631 8 H -0.000667 -0.000655 0.001100 -0.000034 -0.008905 -0.000381 9 C -0.027677 -0.034060 -0.004115 0.000460 -0.014419 0.000286 10 H 0.004404 -0.012447 0.002064 -0.000059 0.000341 0.000003 11 H -0.012412 0.004406 -0.010515 0.000523 0.000553 -0.000050 12 C 0.352752 0.375820 -0.014423 0.000286 -0.004126 0.000462 13 H 0.605941 -0.042566 0.000554 -0.000050 -0.010500 0.000522 14 H -0.042566 0.602093 0.000341 0.000003 0.002065 -0.000059 15 C 0.000554 0.000341 4.923718 0.381031 0.490222 -0.042178 16 H -0.000050 0.000003 0.381031 0.540690 -0.042177 -0.000192 17 C -0.010500 0.002065 0.490222 -0.042177 4.923713 0.381034 18 H 0.000522 -0.000059 -0.042178 -0.000192 0.381034 0.540699 19 O 0.000123 -0.000028 0.230651 -0.036732 -0.039178 0.002500 20 O 0.013071 0.000029 -0.039177 0.002500 0.230648 -0.036732 21 C -0.000291 -0.000014 -0.058174 0.005649 -0.058176 0.005649 22 H 0.000259 -0.000002 0.003983 0.000081 0.003982 0.000081 23 H -0.001802 0.000088 0.004888 -0.000394 0.004888 -0.000394 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000062 2 C 0.000580 0.000474 -0.000126 0.000006 -0.000062 3 H 0.000001 -0.000014 0.000000 0.000000 0.000000 4 H -0.000014 0.000001 0.000000 0.000000 0.000000 5 C -0.010793 -0.000388 0.000260 -0.000074 0.000715 6 H 0.000523 -0.000011 -0.000038 0.000000 0.000009 7 C -0.000389 -0.010799 0.000260 -0.000074 0.000715 8 H -0.000011 0.000524 -0.000038 0.000000 0.000009 9 C -0.004502 0.000320 -0.000449 0.000065 0.000523 10 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 11 H 0.013086 0.000124 -0.000292 0.000259 -0.001806 12 C 0.000321 -0.004492 -0.000449 0.000066 0.000521 13 H 0.000123 0.013071 -0.000291 0.000259 -0.001802 14 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 15 C 0.230651 -0.039177 -0.058174 0.003983 0.004888 16 H -0.036732 0.002500 0.005649 0.000081 -0.000394 17 C -0.039178 0.230648 -0.058176 0.003982 0.004888 18 H 0.002500 -0.036732 0.005649 0.000081 -0.000394 19 O 8.190558 -0.042487 0.255653 -0.035468 -0.050948 20 O -0.042487 8.190573 0.255656 -0.035469 -0.050950 21 C 0.255653 0.255656 4.669070 0.366229 0.360618 22 H -0.035468 -0.035469 0.366229 0.618287 -0.072752 23 H -0.050948 -0.050950 0.360618 -0.072752 0.665554 Mulliken charges: 1 1 C -0.110652 2 C -0.110655 3 H 0.115826 4 H 0.115828 5 C -0.149465 6 H 0.122802 7 C -0.149478 8 H 0.122809 9 C -0.285535 10 H 0.146374 11 H 0.146546 12 C -0.285516 13 H 0.146531 14 H 0.146382 15 C 0.074773 16 H 0.168164 17 C 0.074773 18 H 0.168165 19 O -0.473950 20 O -0.473953 21 C 0.199143 22 H 0.150537 23 H 0.140551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005173 5 C -0.026663 7 C -0.026669 9 C 0.007385 12 C 0.007397 15 C 0.242936 17 C 0.242937 19 O -0.473950 20 O -0.473953 21 C 0.490231 APT charges: 1 1 C -0.405436 2 C -0.405426 3 H 0.579663 4 H 0.579685 5 C -0.691042 6 H 0.476068 7 C -0.691007 8 H 0.476031 9 C -0.855511 10 H 0.553110 11 H 0.329254 12 C -0.855580 13 H 0.329327 14 H 0.553096 15 C -0.405220 16 H 0.522918 17 C -0.405194 18 H 0.522915 19 O -0.299655 20 O -0.299667 21 C -0.600464 22 H 0.656910 23 H 0.335224 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174227 2 C 0.174259 5 C -0.214973 7 C -0.214976 9 C 0.026852 12 C 0.026843 15 C 0.117698 17 C 0.117720 19 O -0.299655 20 O -0.299667 21 C 0.391670 Electronic spatial extent (au): = 1462.8660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0979 XY= 0.0001 XZ= 2.5925 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= 2.5925 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3306 YYY= 0.0014 ZZZ= -4.5903 XYY= -4.5858 XXY= -0.0013 XXZ= 2.3238 XZZ= 4.2927 YZZ= -0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3312 YYYY= -454.0200 ZZZZ= -400.8120 XXXY= -0.0009 XXXZ= 25.2474 YYYX= 0.0023 YYYZ= -0.0011 ZZZX= -1.4230 ZZZY= 0.0020 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= -0.0020 YYXZ= 2.4754 ZZXY= 0.0009 N-N= 6.505348053909D+02 E-N=-2.466038113439D+03 KE= 4.958567445351D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176830 29.026283 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180371 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829085 1.400528 15 O -0.765909 1.721684 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336077 23 O -0.511542 1.178824 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573919 27 O -0.443553 1.143031 28 O -0.441043 1.573755 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719110 32 O -0.384147 1.292316 33 O -0.373292 1.575197 34 O -0.355257 2.366485 35 O -0.348819 1.413677 36 O -0.328580 1.796958 37 O -0.319425 1.470153 38 O -0.317080 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984515 46 V 0.119134 1.770347 47 V 0.122466 1.842676 48 V 0.123157 0.999985 49 V 0.135170 1.073437 50 V 0.144243 1.535422 51 V 0.145257 1.041200 52 V 0.163943 1.653372 53 V 0.171442 1.388373 54 V 0.177647 1.367808 55 V 0.192701 1.270979 56 V 0.197772 2.353389 57 V 0.203001 1.219661 58 V 0.228888 1.314355 59 V 0.236117 1.143585 60 V 0.242722 1.412683 61 V 0.249114 1.439825 62 V 0.304389 1.683472 63 V 0.313625 1.479592 64 V 0.326617 1.752308 65 V 0.370134 2.525635 66 V 0.432158 1.929584 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036386 71 V 0.523167 2.095521 72 V 0.546532 2.522551 73 V 0.547871 1.755757 74 V 0.548668 2.108104 75 V 0.568906 2.371581 76 V 0.579344 2.171920 77 V 0.607434 2.323821 78 V 0.613354 1.950981 79 V 0.618226 1.942446 80 V 0.636305 2.358907 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399498 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579569 87 V 0.775363 2.174652 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532987 91 V 0.828473 2.500810 92 V 0.842111 2.285814 93 V 0.854432 2.766061 94 V 0.864505 2.706407 95 V 0.880606 2.597071 96 V 0.884448 2.489273 97 V 0.885198 2.710951 98 V 0.887090 2.868308 99 V 0.898056 2.577240 100 V 0.913855 2.700554 101 V 0.937165 2.656042 102 V 0.940304 2.589414 103 V 0.951236 2.714934 104 V 1.007936 2.256276 105 V 1.014390 2.336377 106 V 1.022948 2.836204 107 V 1.027251 2.464857 108 V 1.092088 3.076119 109 V 1.099205 2.654199 110 V 1.114140 2.823574 111 V 1.149206 2.616013 112 V 1.151875 2.999892 113 V 1.189465 2.470871 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557557 120 V 1.427038 2.655114 121 V 1.432163 2.569740 122 V 1.438600 2.643862 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526425 2.731802 126 V 1.585296 2.729112 127 V 1.639988 2.848131 128 V 1.661094 2.867851 129 V 1.720443 2.847295 130 V 1.723417 2.956497 131 V 1.758449 2.890033 132 V 1.770891 3.084049 133 V 1.794190 3.089685 134 V 1.860007 3.080341 135 V 1.877783 3.223052 136 V 1.885343 3.369064 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419418 140 V 1.976522 3.549611 141 V 1.978382 3.699128 142 V 1.981014 3.551954 143 V 2.000535 3.502409 144 V 2.019366 3.666495 145 V 2.041610 3.521292 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517957 149 V 2.160189 3.640537 150 V 2.230130 3.506001 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680240 155 V 2.309614 3.817476 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844966 159 V 2.434357 3.875078 160 V 2.448088 3.771404 161 V 2.451442 3.854185 162 V 2.484078 3.927508 163 V 2.522245 3.909229 164 V 2.545379 4.007365 165 V 2.598900 4.362535 166 V 2.627405 4.427869 167 V 2.645181 4.262202 168 V 2.675686 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369061 171 V 2.736158 4.291616 172 V 2.765918 4.303029 173 V 2.803899 4.577678 174 V 2.866865 4.485887 175 V 2.879953 4.651925 176 V 2.944565 4.768118 177 V 3.105760 4.916553 178 V 3.131190 4.838727 179 V 4.006223 10.862465 180 V 4.105776 10.794559 181 V 4.127667 10.147716 182 V 4.252022 10.394602 183 V 4.268090 10.250246 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340601 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874520 11.552619 Total kinetic energy from orbitals= 4.958567445351D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.011 -0.004 180.117 8.211 0.002 127.240 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 0.000004168 0.000001037 -0.000002190 2 6 -0.000003627 0.000001618 0.000005438 3 1 -0.000000489 0.000000205 -0.000000238 4 1 -0.000000785 -0.000000055 -0.000000715 5 6 0.000003117 -0.000003810 -0.000001977 6 1 -0.000001534 -0.000000271 -0.000001508 7 6 -0.000004953 -0.000000683 0.000001403 8 1 0.000001420 -0.000000344 -0.000001320 9 6 -0.000000773 0.000001023 -0.000000844 10 1 0.000001364 0.000000479 -0.000000487 11 1 0.000000174 0.000000808 0.000002565 12 6 0.000001468 0.000000066 0.000004126 13 1 0.000000509 -0.000001047 -0.000002314 14 1 -0.000001826 -0.000000085 0.000001057 15 6 -0.000002937 0.000001367 -0.000002156 16 1 0.000001555 -0.000000664 0.000000856 17 6 0.000008721 -0.000002165 0.000000939 18 1 0.000000673 -0.000001104 -0.000001156 19 8 -0.000000284 0.000004570 0.000001424 20 8 -0.000002266 -0.000003189 -0.000002350 21 6 -0.000003569 0.000001130 0.000001032 22 1 0.000000416 0.000000569 -0.000000174 23 1 -0.000000544 0.000000545 -0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008721 RMS 0.000002224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004690 RMS 0.000000911 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32447 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D79 D77 D86 1 -0.56541 -0.56534 -0.16959 0.16958 0.14496 D82 D73 D75 R20 D6 1 -0.14494 -0.11839 0.11836 0.11436 -0.11055 RFO step: Lambda0=7.095677865D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009383 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R3 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R8 4.37609 0.00000 0.00000 -0.00018 -0.00018 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R12 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 4.44075 0.00000 0.00000 0.00040 0.00040 4.44116 R16 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R17 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R18 4.44124 0.00000 0.00000 -0.00009 -0.00009 4.44116 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R21 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R22 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R26 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 R27 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 A1 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A2 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A5 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.08081 0.00000 0.00000 0.00001 0.00001 2.08081 A8 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A9 1.72733 0.00000 0.00000 0.00001 0.00001 1.72733 A10 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A12 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A13 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A14 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A15 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A18 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A19 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A20 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A21 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A22 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A23 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A24 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A25 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A26 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A27 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A28 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A29 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A31 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A32 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A33 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A34 1.86428 0.00000 0.00000 0.00002 0.00002 1.86429 A35 1.86556 0.00000 0.00000 0.00001 0.00001 1.86557 A36 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A37 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A38 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A39 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A40 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A41 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A43 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A44 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A45 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05556 0.00000 0.00000 -0.00003 -0.00003 1.05553 A54 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 A55 1.82402 0.00000 0.00000 -0.00004 -0.00004 1.82398 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D3 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90002 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D6 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D7 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D8 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09754 D9 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D10 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D11 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D12 0.60087 0.00000 0.00000 0.00005 0.00005 0.60092 D13 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D14 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D15 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D16 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D17 1.53622 0.00000 0.00000 -0.00025 -0.00025 1.53598 D18 -2.74979 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D19 -0.56899 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D20 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D21 0.83138 0.00000 0.00000 -0.00020 -0.00020 0.83118 D22 3.01217 0.00000 0.00000 -0.00017 -0.00017 3.01200 D23 -2.95565 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D24 -0.95847 0.00000 0.00000 -0.00017 -0.00017 -0.95864 D25 1.22233 0.00000 0.00000 -0.00014 -0.00014 1.22219 D26 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D27 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D28 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D29 0.87098 0.00000 0.00000 0.00005 0.00005 0.87102 D30 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D31 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D32 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D33 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D34 0.90146 0.00000 0.00000 0.00008 0.00008 0.90154 D35 0.56943 0.00000 0.00000 -0.00021 -0.00021 0.56921 D36 2.75027 0.00000 0.00000 -0.00023 -0.00023 2.75004 D37 -1.53573 0.00000 0.00000 -0.00024 -0.00024 -1.53597 D38 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D39 -0.83103 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D40 1.16615 0.00000 0.00000 -0.00015 -0.00015 1.16600 D41 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D42 0.95878 0.00000 0.00000 -0.00014 -0.00014 0.95864 D43 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D44 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D45 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D46 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D47 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D48 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87103 D49 1.13511 0.00000 0.00000 0.00004 0.00004 1.13514 D50 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D51 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D52 -0.90157 0.00000 0.00000 0.00003 0.00003 -0.90154 D53 1.77152 0.00000 0.00000 -0.00027 -0.00027 1.77124 D54 -2.49193 0.00000 0.00000 -0.00030 -0.00030 -2.49223 D55 -0.42000 0.00000 0.00000 -0.00031 -0.00031 -0.42031 D56 -0.00028 0.00000 0.00000 0.00027 0.00027 0.00000 D57 -2.16032 0.00000 0.00000 0.00032 0.00032 -2.16000 D58 2.08886 0.00000 0.00000 0.00032 0.00032 2.08918 D59 -2.08951 0.00000 0.00000 0.00032 0.00032 -2.08919 D60 2.03363 0.00000 0.00000 0.00037 0.00037 2.03401 D61 -0.00038 0.00000 0.00000 0.00037 0.00037 0.00000 D62 2.15966 0.00000 0.00000 0.00032 0.00032 2.15999 D63 -0.00038 0.00000 0.00000 0.00037 0.00037 0.00000 D64 -2.03439 0.00000 0.00000 0.00037 0.00037 -2.03402 D65 0.45426 0.00000 0.00000 0.00017 0.00017 0.45443 D66 -1.26806 0.00000 0.00000 0.00029 0.00029 -1.26777 D67 -1.77110 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D68 0.42049 0.00000 0.00000 -0.00017 -0.00017 0.42032 D69 2.49240 0.00000 0.00000 -0.00016 -0.00016 2.49224 D70 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D71 1.26758 0.00000 0.00000 0.00018 0.00018 1.26777 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D74 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D75 1.76582 0.00000 0.00000 -0.00003 -0.00003 1.76578 D76 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D77 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D78 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D79 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D80 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D81 -1.90999 0.00000 0.00000 -0.00001 -0.00001 -1.91001 D82 2.69579 0.00000 0.00000 0.00000 0.00000 2.69580 D83 0.09891 0.00000 0.00000 0.00002 0.00002 0.09892 D84 1.91004 0.00000 0.00000 -0.00003 -0.00003 1.91001 D85 -0.09889 0.00000 0.00000 -0.00003 -0.00003 -0.09893 D86 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D87 -0.15835 0.00000 0.00000 -0.00004 -0.00004 -0.15839 D88 -2.24088 0.00000 0.00000 -0.00004 -0.00004 -2.24092 D89 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92720 D90 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 D91 2.24087 0.00000 0.00000 0.00005 0.00005 2.24092 D92 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D93 -0.48231 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D94 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D95 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D96 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D97 -2.59451 0.00000 0.00000 -0.00001 -0.00001 -2.59452 D98 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.571996D-09 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(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3866 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,15) 2.3157 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,17) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,23) 2.3499 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0955 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0989 -DE/DX = 0.0 ! ! R18 R(13,23) 2.3502 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0773 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3892 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0773 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.779 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.4535 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.2863 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.7792 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.4544 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.2855 -DE/DX = 0.0 ! ! A7 A(2,5,6) 119.2215 -DE/DX = 0.0 ! ! A8 A(2,5,9) 120.253 -DE/DX = 0.0 ! ! A9 A(2,5,15) 98.9686 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.533 -DE/DX = 0.0 ! ! A11 A(6,5,15) 99.6558 -DE/DX = 0.0 ! ! A12 A(9,5,15) 93.7164 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.2228 -DE/DX = 0.0 ! ! A14 A(1,7,12) 120.2486 -DE/DX = 0.0 ! ! A15 A(1,7,17) 98.9721 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.5325 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.6491 -DE/DX = 0.0 ! ! A18 A(12,7,17) 93.7276 -DE/DX = 0.0 ! ! A19 A(5,9,10) 107.6879 -DE/DX = 0.0 ! ! A20 A(5,9,11) 109.49 -DE/DX = 0.0 ! ! A21 A(5,9,12) 112.7299 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6688 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.2795 -DE/DX = 0.0 ! ! A24 A(11,9,12) 111.6654 -DE/DX = 0.0 ! ! A25 A(9,11,23) 123.5195 -DE/DX = 0.0 ! ! A26 A(7,12,9) 112.7311 -DE/DX = 0.0 ! ! A27 A(7,12,13) 109.4941 -DE/DX = 0.0 ! ! A28 A(7,12,14) 107.6832 -DE/DX = 0.0 ! ! A29 A(9,12,13) 111.6644 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.2788 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.6695 -DE/DX = 0.0 ! ! A32 A(12,13,23) 123.505 -DE/DX = 0.0 ! ! A33 A(5,15,16) 88.4733 -DE/DX = 0.0 ! ! A34 A(5,15,17) 106.8151 -DE/DX = 0.0 ! ! A35 A(5,15,19) 106.889 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.1134 -DE/DX = 0.0 ! ! A37 A(16,15,19) 114.2779 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9919 -DE/DX = 0.0 ! ! A39 A(7,17,15) 106.8175 -DE/DX = 0.0 ! ! A40 A(7,17,18) 88.4756 -DE/DX = 0.0 ! ! A41 A(7,17,20) 106.8861 -DE/DX = 0.0 ! ! A42 A(15,17,18) 127.1113 -DE/DX = 0.0 ! ! A43 A(15,17,20) 108.9929 -DE/DX = 0.0 ! ! A44 A(18,17,20) 114.2774 -DE/DX = 0.0 ! ! A45 A(15,19,21) 106.8825 -DE/DX = 0.0 ! ! A46 A(17,20,21) 106.8821 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7872 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.887 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7874 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8868 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(11,23,13) 60.4793 -DE/DX = 0.0 ! ! A54 A(11,23,21) 104.4996 -DE/DX = 0.0 ! ! A55 A(13,23,21) 104.5089 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0022 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 166.1601 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -166.1632 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -0.001 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 171.6781 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) -34.4337 -DE/DX = 0.0 ! ! D7 D(2,1,7,17) 65.2532 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 5.5895 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) 159.4777 -DE/DX = 0.0 ! ! D10 D(3,1,7,17) -100.8354 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -171.6755 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) 34.4273 -DE/DX = 0.0 ! ! D13 D(1,2,5,15) -65.2452 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -5.5856 -DE/DX = 0.0 ! ! D15 D(4,2,5,9) -159.4828 -DE/DX = 0.0 ! ! D16 D(4,2,5,15) 100.8447 -DE/DX = 0.0 ! ! D17 D(2,5,9,10) 88.0191 -DE/DX = 0.0 ! ! D18 D(2,5,9,11) -157.5512 -DE/DX = 0.0 ! ! D19 D(2,5,9,12) -32.6007 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) -66.7953 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) 47.6343 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 172.5848 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -169.346 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -54.9163 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 70.0341 -DE/DX = 0.0 ! ! D26 D(2,5,15,16) -71.9795 -DE/DX = 0.0 ! ! D27 D(2,5,15,17) 56.5206 -DE/DX = 0.0 ! ! D28 D(2,5,15,19) 173.075 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 49.9034 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) 178.4035 -DE/DX = 0.0 ! ! D31 D(6,5,15,19) -65.0421 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 166.5956 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -64.9044 -DE/DX = 0.0 ! ! D34 D(9,5,15,19) 51.6501 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 32.6257 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) 157.5789 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) -87.9909 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -172.568 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -47.6147 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 66.8154 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -70.0193 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 54.9339 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 169.3641 -DE/DX = 0.0 ! ! D44 D(1,7,17,15) -56.5246 -DE/DX = 0.0 ! ! D45 D(1,7,17,18) 71.9746 -DE/DX = 0.0 ! ! D46 D(1,7,17,20) -173.08 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) -178.4079 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -49.9087 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 65.0367 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 64.899 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -166.6019 -DE/DX = 0.0 ! ! D52 D(12,7,17,20) -51.6564 -DE/DX = 0.0 ! ! D53 D(5,9,11,23) 101.5005 -DE/DX = 0.0 ! ! D54 D(10,9,11,23) -142.777 -DE/DX = 0.0 ! ! D55 D(12,9,11,23) -24.0645 -DE/DX = 0.0 ! ! D56 D(5,9,12,7) -0.0159 -DE/DX = 0.0 ! ! D57 D(5,9,12,13) -123.777 -DE/DX = 0.0 ! ! D58 D(5,9,12,14) 119.6828 -DE/DX = 0.0 ! ! D59 D(10,9,12,7) -119.7202 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5187 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0215 -DE/DX = 0.0 ! ! D62 D(11,9,12,7) 123.7396 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0216 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5617 -DE/DX = 0.0 ! ! D65 D(9,11,23,13) 26.0269 -DE/DX = 0.0 ! ! D66 D(9,11,23,21) -72.6545 -DE/DX = 0.0 ! ! D67 D(7,12,13,23) -101.4768 -DE/DX = 0.0 ! ! D68 D(9,12,13,23) 24.0921 -DE/DX = 0.0 ! ! D69 D(14,12,13,23) 142.8037 -DE/DX = 0.0 ! ! D70 D(12,13,23,11) -26.0385 -DE/DX = 0.0 ! ! D71 D(12,13,23,21) 72.6272 -DE/DX = 0.0 ! ! D72 D(5,15,17,7) 0.0012 -DE/DX = 0.0 ! ! D73 D(5,15,17,18) -101.1755 -DE/DX = 0.0 ! ! D74 D(5,15,17,20) 115.1487 -DE/DX = 0.0 ! ! D75 D(16,15,17,7) 101.1738 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0029 -DE/DX = 0.0 ! ! D77 D(16,15,17,20) -143.6787 -DE/DX = 0.0 ! ! D78 D(19,15,17,7) -115.148 -DE/DX = 0.0 ! ! D79 D(19,15,17,18) 143.6753 -DE/DX = 0.0 ! ! D80 D(19,15,17,20) -0.0005 -DE/DX = 0.0 ! ! D81 D(5,15,19,21) -109.4345 -DE/DX = 0.0 ! ! D82 D(16,15,19,21) 154.4577 -DE/DX = 0.0 ! ! D83 D(17,15,19,21) 5.667 -DE/DX = 0.0 ! ! D84 D(7,17,20,21) 109.437 -DE/DX = 0.0 ! ! D85 D(15,17,20,21) -5.6663 -DE/DX = 0.0 ! ! D86 D(18,17,20,21) -154.454 -DE/DX = 0.0 ! ! D87 D(15,19,21,20) -9.073 -DE/DX = 0.0 ! ! D88 D(15,19,21,22) -128.3929 -DE/DX = 0.0 ! ! D89 D(15,19,21,23) 110.4227 -DE/DX = 0.0 ! ! D90 D(17,20,21,19) 9.0726 -DE/DX = 0.0 ! ! D91 D(17,20,21,22) 128.3924 -DE/DX = 0.0 ! ! D92 D(17,20,21,23) -110.4232 -DE/DX = 0.0 ! ! D93 D(19,21,23,11) -27.6341 -DE/DX = 0.0 ! ! D94 D(19,21,23,13) -90.3251 -DE/DX = 0.0 ! ! D95 D(20,21,23,11) 90.3253 -DE/DX = 0.0 ! ! D96 D(20,21,23,13) 27.6343 -DE/DX = 0.0 ! ! D97 D(22,21,23,11) -148.6543 -DE/DX = 0.0 ! ! D98 D(22,21,23,13) 148.6547 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990712 0.665635 0.000000 2 6 0 -0.990582 2.073390 -0.000113 3 1 0 -0.451102 0.125012 -0.775205 4 1 0 -0.450844 2.613791 -0.775383 5 6 0 -1.906136 2.734201 0.804726 6 1 0 -2.011425 3.814372 0.714064 7 6 0 -1.906378 0.005145 0.804965 8 1 0 -2.011868 -1.075025 0.714537 9 6 0 -2.308032 2.148926 2.143202 10 1 0 -1.592989 2.511881 2.894553 11 1 0 -3.281505 2.553377 2.441516 12 6 0 -2.307957 0.590748 2.143397 13 1 0 -3.281287 0.186295 2.442181 14 1 0 -1.592593 0.228061 2.894575 15 6 0 -3.858789 2.064189 -0.244470 16 1 0 -3.606486 2.714114 -1.065721 17 6 0 -3.858796 0.674968 -0.244312 18 1 0 -3.606535 0.024887 -1.065450 19 8 0 -4.916170 2.517580 0.540735 20 8 0 -4.916169 0.221742 0.541000 21 6 0 -5.504334 1.369725 1.145308 22 1 0 -6.587759 1.369705 0.967019 23 1 0 -5.300055 1.369846 2.224819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 H 1.088299 2.165175 0.000000 4 H 2.165176 1.088299 2.488779 0.000000 5 C 2.400948 1.386606 3.379523 2.151538 0.000000 6 H 3.386191 2.140838 4.273629 2.468858 1.089071 7 C 1.386600 2.400931 2.151542 3.379514 2.729056 8 H 2.140846 3.386188 2.468889 4.273643 3.811760 9 C 2.920411 2.516978 4.007682 3.490471 1.515119 10 H 3.485656 2.989023 4.524177 3.844907 2.124821 11 H 3.843475 3.382347 4.924980 4.285409 2.145558 12 C 2.516921 2.920332 3.490424 4.007599 2.558885 13 H 3.382418 3.843599 4.285473 4.925126 3.326278 14 H 2.988695 3.485237 3.844594 4.523703 3.278188 15 C 3.200248 2.878612 3.956566 3.492566 2.315725 16 H 3.489169 2.896377 4.091980 3.170558 2.527878 17 C 2.878486 3.200292 3.492374 3.956666 3.025525 18 H 2.896251 3.489200 3.170335 4.092059 3.705307 19 O 4.373936 3.987488 5.233824 4.656239 3.029343 20 O 3.987347 4.373973 4.656026 5.233917 3.929669 21 C 4.709592 4.709681 5.547327 5.547478 3.863265 22 H 5.723441 5.723540 6.499474 6.499649 4.879117 23 H 4.900630 4.900699 5.836275 5.836391 3.923878 6 7 8 9 10 6 H 0.000000 7 C 3.811759 0.000000 8 H 4.889397 1.089070 0.000000 9 C 2.214525 2.558906 3.538737 0.000000 10 H 2.574122 3.278462 4.218273 1.098886 0.000000 11 H 2.487429 3.326073 4.214230 1.095546 1.748728 12 C 3.538739 1.515123 2.214522 1.558178 2.183155 13 H 4.214485 2.145616 2.487390 2.211003 2.909182 14 H 4.218018 2.124764 2.574178 2.183148 2.283820 15 C 2.719316 3.025373 3.766361 2.848334 3.897146 16 H 2.631050 3.705178 4.479922 3.507507 4.447341 17 C 3.766580 2.315509 2.719009 3.205877 4.284928 18 H 4.480094 2.527721 2.630803 4.061170 5.091280 19 O 3.185790 3.929503 4.622985 3.083211 4.072349 20 O 4.623254 3.029098 3.185386 3.617108 4.671988 21 C 4.285170 3.863056 4.284820 3.437920 4.434298 22 H 5.194537 4.878895 5.194153 4.506291 5.474274 23 H 4.367285 3.923702 4.366981 3.092867 3.936385 11 12 13 14 15 11 H 0.000000 12 C 2.211014 0.000000 13 H 2.367082 1.095548 0.000000 14 H 2.909430 1.098888 1.748740 0.000000 15 C 2.790534 3.205935 3.328376 4.284929 0.000000 16 H 3.525927 4.061194 4.336012 5.091185 1.077271 17 C 3.327966 2.848394 2.790979 3.897180 1.389221 18 H 4.335633 3.507592 3.526374 4.447363 2.212779 19 O 2.507265 3.617179 3.423920 4.672111 1.392898 20 O 3.423538 3.083279 2.507705 4.072531 2.264868 21 C 2.832341 3.437995 2.832724 4.434529 2.263091 22 H 3.808745 4.506367 3.809110 5.474533 3.065500 23 H 2.349946 3.092939 2.350205 3.936689 2.942235 16 17 18 19 20 16 H 0.000000 17 C 2.212801 0.000000 18 H 2.689227 1.077269 0.000000 19 O 2.081970 2.264853 3.241681 0.000000 20 O 3.241719 1.392899 2.081964 2.295838 0.000000 21 C 3.209028 2.263079 3.209000 1.424436 1.424427 22 H 3.850644 3.065489 3.850605 2.072087 2.072082 23 H 3.937370 2.942225 3.937359 2.073837 2.073827 21 22 23 21 C 0.000000 22 H 1.097997 0.000000 23 H 1.098669 1.800067 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 -2.109574 0.704029 -0.726605 2 6 0 -2.109704 -0.703726 -0.726718 3 1 0 -2.649184 1.244652 -1.501810 4 1 0 -2.649442 -1.244127 -1.501988 5 6 0 -1.194150 -1.364537 0.078121 6 1 0 -1.088861 -2.444708 -0.012541 7 6 0 -1.193908 1.364519 0.078360 8 1 0 -1.088418 2.444689 -0.012068 9 6 0 -0.792254 -0.779262 1.416597 10 1 0 -1.507297 -1.142217 2.167948 11 1 0 0.181219 -1.183713 1.714911 12 6 0 -0.792329 0.778916 1.416792 13 1 0 0.181001 1.183369 1.715576 14 1 0 -1.507693 1.141603 2.167970 15 6 0 0.758503 -0.694525 -0.971075 16 1 0 0.506200 -1.344450 -1.792326 17 6 0 0.758510 0.694696 -0.970917 18 1 0 0.506249 1.344777 -1.792055 19 8 0 1.815884 -1.147916 -0.185870 20 8 0 1.815883 1.147922 -0.185605 21 6 0 2.404048 -0.000061 0.418703 22 1 0 3.487473 -0.000041 0.240414 23 1 0 2.199769 -0.000182 1.498214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100584 1.0127515 0.9486925 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d)|C9H12O2|ST3515|25-J an-2018|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,- 0.99071207,0.66563467,0.|C,-0.99058207,2.07338967,-0.000113|H,-0.45110 207,0.12501167,-0.775205|H,-0.45084407,2.61379067,-0.775383|C,-1.90613 607,2.73420067,0.804726|H,-2.01142507,3.81437167,0.714064|C,-1.9063780 7,0.00514467,0.804965|H,-2.01186807,-1.07502533,0.714537|C,-2.30803207 ,2.14892567,2.143202|H,-1.59298907,2.51188067,2.894553|H,-3.28150507,2 .55337667,2.441516|C,-2.30795707,0.59074767,2.143397|H,-3.28128707,0.1 8629467,2.442181|H,-1.59259307,0.22806067,2.894575|C,-3.85878907,2.064 18867,-0.24447|H,-3.60648607,2.71411367,-1.065721|C,-3.85879607,0.6749 6767,-0.244312|H,-3.60653507,0.02488667,-1.06545|O,-4.91617007,2.51757 967,0.540735|O,-4.91616907,0.22174167,0.541|C,-5.50433407,1.36972467,1 .145308|H,-6.58775907,1.36970467,0.967019|H,-5.30005507,1.36984567,2.2 24819||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.922e-0 09|RMSF=2.224e-006|Dipole=-0.1144799,-0.0000251,-0.0984858|Polar=0.,0. ,0.,0.,0.,0.|Quadrupole=-1.1818709,-1.327003,2.508874,0.0000437,-1.927 4734,0.0004796|PG=C01 [X(C9H12O2)]||@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 46 minutes 1.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 12:17:00 2018.