Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7680. 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 22-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Endo\EndoMOs.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 0.79441 0.0989 0.0234 O -0.30618 -0.41022 0.74028 C -0.98723 0.72945 1.33566 C 0.7905 1.47971 0.07772 H 1.19514 -0.62015 -0.66099 H -2.02692 0.72761 0.98522 H -0.83926 0.69514 2.42285 H 1.14406 2.24074 -0.59106 O -0.33552 1.91797 0.81266 C 2.48306 -0.61139 1.29496 C 2.38572 2.11432 1.36222 C 2.03607 -0.00493 2.43959 H 1.54782 -0.57194 3.22741 C 1.99262 1.42048 2.48086 H 1.47795 1.91259 3.30062 C 3.52424 0.03996 0.4198 H 3.4436 -0.31257 -0.62541 H 4.51949 -0.31025 0.77056 C 3.48271 1.58042 0.4716 H 3.40853 1.99809 -0.54945 H 4.44788 1.95831 0.87358 H 2.3511 -1.682 1.14434 H 2.20623 3.1874 1.28668 Add virtual bond connecting atoms C10 and C1 Dist= 4.21D+00. Add virtual bond connecting atoms C11 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H17 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H8 Dist= 4.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4087 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0705 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.23 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.455 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0972 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0977 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4529 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0731 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4143 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1442 calculate D2E/DX2 analytically ! ! R12 R(5,17) 2.2697 calculate D2E/DX2 analytically ! ! R13 R(8,20) 2.2778 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3703 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.5081 calculate D2E/DX2 analytically ! ! R16 R(10,22) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3738 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.5105 calculate D2E/DX2 analytically ! ! R19 R(11,23) 1.0906 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0865 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.4267 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.106 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1118 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.5419 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.1057 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.1117 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8103 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.0276 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 100.7387 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 134.2151 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 107.3374 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 82.365 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.9086 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 108.1513 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 108.5224 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 106.4687 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 116.3603 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 108.1469 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 108.7614 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 133.097 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 109.4103 calculate D2E/DX2 analytically ! ! A16 A(1,4,11) 108.4925 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 111.4964 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 85.315 calculate D2E/DX2 analytically ! ! A19 A(9,4,11) 100.9134 calculate D2E/DX2 analytically ! ! A20 A(1,5,17) 105.6515 calculate D2E/DX2 analytically ! ! A21 A(4,8,20) 103.9237 calculate D2E/DX2 analytically ! ! A22 A(3,9,4) 106.9003 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 95.0672 calculate D2E/DX2 analytically ! ! A24 A(1,10,16) 93.1146 calculate D2E/DX2 analytically ! ! A25 A(1,10,22) 98.1918 calculate D2E/DX2 analytically ! ! A26 A(12,10,16) 121.2522 calculate D2E/DX2 analytically ! ! A27 A(12,10,22) 120.7318 calculate D2E/DX2 analytically ! ! A28 A(16,10,22) 115.337 calculate D2E/DX2 analytically ! ! A29 A(4,11,14) 97.2062 calculate D2E/DX2 analytically ! ! A30 A(4,11,19) 94.7313 calculate D2E/DX2 analytically ! ! A31 A(4,11,23) 97.3126 calculate D2E/DX2 analytically ! ! A32 A(14,11,19) 120.6236 calculate D2E/DX2 analytically ! ! A33 A(14,11,23) 120.4142 calculate D2E/DX2 analytically ! ! A34 A(19,11,23) 115.243 calculate D2E/DX2 analytically ! ! A35 A(10,12,13) 121.4186 calculate D2E/DX2 analytically ! ! A36 A(10,12,14) 118.4424 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 119.126 calculate D2E/DX2 analytically ! ! A38 A(11,14,12) 118.1864 calculate D2E/DX2 analytically ! ! A39 A(11,14,15) 121.431 calculate D2E/DX2 analytically ! ! A40 A(12,14,15) 119.2796 calculate D2E/DX2 analytically ! ! A41 A(10,16,17) 111.1259 calculate D2E/DX2 analytically ! ! A42 A(10,16,18) 107.3912 calculate D2E/DX2 analytically ! ! A43 A(10,16,19) 113.1671 calculate D2E/DX2 analytically ! ! A44 A(17,16,18) 105.249 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 110.3791 calculate D2E/DX2 analytically ! ! A46 A(18,16,19) 109.1592 calculate D2E/DX2 analytically ! ! A47 A(5,17,16) 97.4838 calculate D2E/DX2 analytically ! ! A48 A(11,19,16) 113.1103 calculate D2E/DX2 analytically ! ! A49 A(11,19,20) 111.2383 calculate D2E/DX2 analytically ! ! A50 A(11,19,21) 107.2875 calculate D2E/DX2 analytically ! ! A51 A(16,19,20) 110.3762 calculate D2E/DX2 analytically ! ! A52 A(16,19,21) 109.1696 calculate D2E/DX2 analytically ! ! A53 A(20,19,21) 105.2923 calculate D2E/DX2 analytically ! ! A54 A(8,20,19) 97.1116 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -3.3294 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -164.296 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 109.669 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -150.7452 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -1.2286 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) 108.0104 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 4.3067 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 153.8233 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,11) -96.9377 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) 100.5959 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) -109.8874 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,11) -0.6484 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,17) -143.0973 calculate D2E/DX2 analytically ! ! D14 D(4,1,5,17) 62.2487 calculate D2E/DX2 analytically ! ! D15 D(10,1,5,17) -44.5535 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,12) -56.76 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,16) -178.525 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,22) 65.3184 calculate D2E/DX2 analytically ! ! D19 D(4,1,10,12) 58.1107 calculate D2E/DX2 analytically ! ! D20 D(4,1,10,16) -63.6543 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,22) -179.8109 calculate D2E/DX2 analytically ! ! D22 D(5,1,10,12) -167.8436 calculate D2E/DX2 analytically ! ! D23 D(5,1,10,16) 70.3914 calculate D2E/DX2 analytically ! ! D24 D(5,1,10,22) -45.7652 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,6) 122.4492 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -110.4922 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,9) 6.4281 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,4) -7.1443 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,4) -123.1684 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,4) 109.6166 calculate D2E/DX2 analytically ! ! D31 D(1,4,8,20) -67.3488 calculate D2E/DX2 analytically ! ! D32 D(9,4,8,20) 143.5968 calculate D2E/DX2 analytically ! ! D33 D(11,4,8,20) 43.6993 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,3) 5.2784 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,3) 161.8181 calculate D2E/DX2 analytically ! ! D36 D(11,4,9,3) -108.9534 calculate D2E/DX2 analytically ! ! D37 D(1,4,11,14) -57.0585 calculate D2E/DX2 analytically ! ! D38 D(1,4,11,19) 64.655 calculate D2E/DX2 analytically ! ! D39 D(1,4,11,23) -179.1104 calculate D2E/DX2 analytically ! ! D40 D(8,4,11,14) 168.8791 calculate D2E/DX2 analytically ! ! D41 D(8,4,11,19) -69.4074 calculate D2E/DX2 analytically ! ! D42 D(8,4,11,23) 46.8272 calculate D2E/DX2 analytically ! ! D43 D(9,4,11,14) 57.8623 calculate D2E/DX2 analytically ! ! D44 D(9,4,11,19) 179.5758 calculate D2E/DX2 analytically ! ! D45 D(9,4,11,23) -64.1897 calculate D2E/DX2 analytically ! ! D46 D(1,5,17,16) 30.0849 calculate D2E/DX2 analytically ! ! D47 D(4,8,20,19) -27.9061 calculate D2E/DX2 analytically ! ! D48 D(1,10,12,13) 103.1474 calculate D2E/DX2 analytically ! ! D49 D(1,10,12,14) -65.2371 calculate D2E/DX2 analytically ! ! D50 D(16,10,12,13) -160.098 calculate D2E/DX2 analytically ! ! D51 D(16,10,12,14) 31.5175 calculate D2E/DX2 analytically ! ! D52 D(22,10,12,13) 0.4893 calculate D2E/DX2 analytically ! ! D53 D(22,10,12,14) -167.8952 calculate D2E/DX2 analytically ! ! D54 D(1,10,16,17) -56.6428 calculate D2E/DX2 analytically ! ! D55 D(1,10,16,18) -171.2562 calculate D2E/DX2 analytically ! ! D56 D(1,10,16,19) 68.2057 calculate D2E/DX2 analytically ! ! D57 D(12,10,16,17) -154.4877 calculate D2E/DX2 analytically ! ! D58 D(12,10,16,18) 90.8989 calculate D2E/DX2 analytically ! ! D59 D(12,10,16,19) -29.6392 calculate D2E/DX2 analytically ! ! D60 D(22,10,16,17) 43.9396 calculate D2E/DX2 analytically ! ! D61 D(22,10,16,18) -70.6737 calculate D2E/DX2 analytically ! ! D62 D(22,10,16,19) 168.7881 calculate D2E/DX2 analytically ! ! D63 D(4,11,14,12) 66.4324 calculate D2E/DX2 analytically ! ! D64 D(4,11,14,15) -101.471 calculate D2E/DX2 analytically ! ! D65 D(19,11,14,12) -33.4404 calculate D2E/DX2 analytically ! ! D66 D(19,11,14,15) 158.6562 calculate D2E/DX2 analytically ! ! D67 D(23,11,14,12) 169.3172 calculate D2E/DX2 analytically ! ! D68 D(23,11,14,15) 1.4138 calculate D2E/DX2 analytically ! ! D69 D(4,11,19,16) -69.0218 calculate D2E/DX2 analytically ! ! D70 D(4,11,19,20) 55.8679 calculate D2E/DX2 analytically ! ! D71 D(4,11,19,21) 170.5325 calculate D2E/DX2 analytically ! ! D72 D(14,11,19,16) 32.2383 calculate D2E/DX2 analytically ! ! D73 D(14,11,19,20) 157.128 calculate D2E/DX2 analytically ! ! D74 D(14,11,19,21) -88.2074 calculate D2E/DX2 analytically ! ! D75 D(23,11,19,16) -169.4046 calculate D2E/DX2 analytically ! ! D76 D(23,11,19,20) -44.5148 calculate D2E/DX2 analytically ! ! D77 D(23,11,19,21) 70.1497 calculate D2E/DX2 analytically ! ! D78 D(10,12,14,11) 0.8266 calculate D2E/DX2 analytically ! ! D79 D(10,12,14,15) 168.9971 calculate D2E/DX2 analytically ! ! D80 D(13,12,14,11) -167.8296 calculate D2E/DX2 analytically ! ! D81 D(13,12,14,15) 0.3408 calculate D2E/DX2 analytically ! ! D82 D(10,16,17,5) 32.4616 calculate D2E/DX2 analytically ! ! D83 D(18,16,17,5) 148.4033 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,5) -93.9411 calculate D2E/DX2 analytically ! ! D85 D(10,16,19,11) -1.4042 calculate D2E/DX2 analytically ! ! D86 D(10,16,19,20) -126.7597 calculate D2E/DX2 analytically ! ! D87 D(10,16,19,21) 117.9638 calculate D2E/DX2 analytically ! ! D88 D(17,16,19,11) 123.8477 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,20) -1.5078 calculate D2E/DX2 analytically ! ! D90 D(17,16,19,21) -116.7843 calculate D2E/DX2 analytically ! ! D91 D(18,16,19,11) -120.9323 calculate D2E/DX2 analytically ! ! D92 D(18,16,19,20) 113.7122 calculate D2E/DX2 analytically ! ! D93 D(18,16,19,21) -1.5643 calculate D2E/DX2 analytically ! ! D94 D(11,19,20,8) -30.8898 calculate D2E/DX2 analytically ! ! D95 D(16,19,20,8) 95.5204 calculate D2E/DX2 analytically ! ! D96 D(21,19,20,8) -146.7889 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.794413 0.098895 0.023398 2 8 0 -0.306182 -0.410219 0.740281 3 6 0 -0.987225 0.729451 1.335663 4 6 0 0.790496 1.479713 0.077721 5 1 0 1.195142 -0.620151 -0.660992 6 1 0 -2.026917 0.727611 0.985217 7 1 0 -0.839259 0.695136 2.422846 8 1 0 1.144060 2.240743 -0.591058 9 8 0 -0.335524 1.917971 0.812658 10 6 0 2.483057 -0.611392 1.294960 11 6 0 2.385717 2.114318 1.362218 12 6 0 2.036070 -0.004934 2.439585 13 1 0 1.547825 -0.571943 3.227410 14 6 0 1.992623 1.420479 2.480855 15 1 0 1.477949 1.912585 3.300620 16 6 0 3.524244 0.039956 0.419795 17 1 0 3.443596 -0.312566 -0.625412 18 1 0 4.519492 -0.310247 0.770555 19 6 0 3.482712 1.580418 0.471604 20 1 0 3.408535 1.998093 -0.549455 21 1 0 4.447879 1.958311 0.873577 22 1 0 2.351099 -1.682001 1.144336 23 1 0 2.206234 3.187397 1.286681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408697 0.000000 3 C 2.300842 1.455042 0.000000 4 C 1.381892 2.283316 2.303389 0.000000 5 H 1.070514 2.064367 3.251274 2.262491 0.000000 6 H 3.046356 2.077397 1.097167 3.054017 3.861105 7 H 2.963400 2.082548 1.097742 2.961634 3.921584 8 H 2.255509 3.302009 3.246326 1.073051 2.862205 9 O 2.282263 2.329500 1.452869 1.414257 3.310082 10 C 2.229999 2.850964 3.720534 2.952821 2.341912 11 C 2.895966 3.742514 3.646272 2.144152 3.603910 12 C 2.718539 2.921992 3.301254 3.055165 3.270968 13 H 3.359069 3.106333 3.420353 3.834499 3.904661 14 C 3.036674 3.415488 3.266264 2.687689 3.830320 15 H 3.807476 3.890228 3.367186 3.323710 4.710531 16 C 2.759091 3.870082 4.654844 3.108584 2.651143 17 H 2.758337 3.991928 4.956187 3.278048 2.269674 18 H 3.821237 4.826804 5.632429 4.193970 3.632722 19 C 3.102056 4.288419 4.631531 2.722740 3.370201 20 H 3.281577 4.611129 4.948316 2.741568 3.430270 21 H 4.186651 5.313078 5.591420 3.773446 4.425344 22 H 2.617511 2.973522 4.122634 3.683692 2.392273 23 H 3.623254 4.421948 4.030146 2.526278 4.394674 6 7 8 9 10 6 H 0.000000 7 H 1.865037 0.000000 8 H 3.850884 3.925057 0.000000 9 O 2.075462 2.083694 2.064890 0.000000 10 C 4.714736 3.743919 3.672145 3.817681 0.000000 11 C 4.640735 3.679603 2.317969 2.783114 2.728277 12 C 4.377176 2.959374 3.876022 3.459612 1.370312 13 H 4.415320 2.819749 4.759719 3.946860 2.147226 14 C 4.344387 2.923875 3.290827 2.907000 2.403200 15 H 4.364555 2.760819 3.919736 3.078745 3.376888 16 C 5.622096 4.845785 3.395668 4.310347 1.508058 17 H 5.796776 5.352587 3.436340 4.617910 2.167893 18 H 6.631644 5.697111 4.444669 5.342088 2.124325 19 C 5.598847 4.823951 2.652277 3.848271 2.545831 20 H 5.789083 5.345655 2.277818 3.984940 3.326829 21 H 6.591667 5.652404 3.624934 4.783961 3.262125 22 H 4.999857 4.178965 4.456058 4.504193 1.089176 23 H 4.905201 4.096006 2.355901 2.880395 3.808871 11 12 13 14 15 11 C 0.000000 12 C 2.402957 0.000000 13 H 3.375945 1.086531 0.000000 14 C 1.373785 1.426672 2.173692 0.000000 15 H 2.149917 2.174801 2.486588 1.085851 0.000000 16 C 2.547034 2.509229 3.487600 2.915420 3.999152 17 H 3.310521 3.386735 4.301797 3.841570 4.922275 18 H 3.283531 3.007700 3.864638 3.507935 4.537973 19 C 1.510510 2.911883 3.996362 2.506598 3.483208 20 H 2.171211 3.850992 4.932751 3.394293 4.307848 21 H 2.124999 3.481887 4.511433 2.983436 3.835768 22 H 3.802724 2.142304 2.493326 3.397083 4.281705 23 H 1.090605 3.398400 4.281655 2.143287 2.492287 16 17 18 19 20 16 C 0.000000 17 H 1.105999 0.000000 18 H 1.111842 1.762465 0.000000 19 C 1.541892 2.188233 2.176901 0.000000 20 H 2.187952 2.312173 2.881855 1.105675 0.000000 21 H 2.176949 2.900420 2.272025 1.111725 1.762623 22 H 2.205984 2.490163 2.592942 3.518024 4.186907 23 H 3.520657 4.175752 4.225052 2.208196 2.496271 21 22 23 21 H 0.000000 22 H 4.209711 0.000000 23 H 2.589649 4.873632 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 -0.629424 -0.661671 -0.994195 2 8 0 -1.730019 -1.170785 -0.277312 3 6 0 -2.411062 -0.031114 0.318070 4 6 0 -0.633341 0.719147 -0.939872 5 1 0 -0.228695 -1.380717 -1.678585 6 1 0 -3.450754 -0.032954 -0.032376 7 1 0 -2.263096 -0.065429 1.405253 8 1 0 -0.279777 1.480177 -1.608651 9 8 0 -1.759361 1.157405 -0.204935 10 6 0 1.059220 -1.371958 0.277367 11 6 0 0.961880 1.353752 0.344625 12 6 0 0.612233 -0.765500 1.421992 13 1 0 0.123988 -1.332509 2.209817 14 6 0 0.568786 0.659913 1.463262 15 1 0 0.054112 1.152019 2.283027 16 6 0 2.100407 -0.720610 -0.597798 17 1 0 2.019759 -1.073132 -1.643005 18 1 0 3.095655 -1.070814 -0.247038 19 6 0 2.058875 0.819852 -0.545989 20 1 0 1.984698 1.237527 -1.567048 21 1 0 3.024042 1.197744 -0.144016 22 1 0 0.927262 -2.442567 0.126743 23 1 0 0.782398 2.426831 0.269088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522501 1.0805038 0.9913252 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.189439139315 -1.250376628122 -1.878756387911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 -3.269262482654 -2.212462204316 -0.524043848590 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -4.556246767022 -0.058797741378 0.601065075860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.196840626703 1.358991232853 -1.776100795195 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.432171372566 -2.609176810453 -3.172066055997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -6.520979910333 -0.062274408373 -0.061181888506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -4.276631564205 -0.123643754695 2.655543202189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.528701182172 2.797129365844 -3.039909948620 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.324709865982 2.187179293117 -0.387271140270 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.001635263484 -2.592625230789 0.524147553073 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.817690446632 2.558220227052 0.651246753319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 1.156952498814 -1.446585515216 2.687175327927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.234302929054 -2.518077038594 4.175948818568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 38 - 41 1.074850155798 1.247054698970 2.765164325431 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 42 - 42 0.102257451178 2.177000479730 4.314295668756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 3.969193815421 -1.361756323292 -1.129674618014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 3.816791036768 -2.027926325825 -3.104829600189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 5.849939825192 -2.023544494954 -0.466834279643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 3.890710345432 1.549294991966 -1.031769796795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 3.750536302451 2.338586385132 -2.961291672313 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 5.714611803890 2.263408871168 -0.272150913981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 1.752270340591 -4.615782981731 0.239509444033 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 1.478517173992 4.586045730077 0.508502510419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1275083572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.761993428398E-02 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.83D-04 Max=1.06D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.61D-04 Max=2.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.16D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.49D-06 Max=8.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.94D-06 Max=3.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.76D-07 Max=7.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.06D-07 Max=9.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.41D-08 Max=1.05D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.58D-09 Max=1.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16734 -1.08734 -1.05793 -0.96529 -0.95410 Alpha occ. eigenvalues -- -0.94831 -0.87000 -0.80256 -0.79056 -0.76412 Alpha occ. eigenvalues -- -0.65914 -0.63383 -0.62267 -0.60075 -0.58312 Alpha occ. eigenvalues -- -0.56821 -0.55474 -0.53019 -0.50582 -0.49874 Alpha occ. eigenvalues -- -0.49269 -0.48496 -0.46402 -0.46224 -0.44420 Alpha occ. eigenvalues -- -0.43049 -0.42327 -0.38975 -0.31199 -0.29888 Alpha virt. eigenvalues -- 0.01537 0.02476 0.06101 0.08303 0.08790 Alpha virt. eigenvalues -- 0.11222 0.14371 0.14856 0.16296 0.17078 Alpha virt. eigenvalues -- 0.17273 0.18371 0.18448 0.18889 0.19182 Alpha virt. eigenvalues -- 0.20368 0.20803 0.20890 0.21232 0.21760 Alpha virt. eigenvalues -- 0.22027 0.22672 0.23042 0.23526 0.24057 Alpha virt. eigenvalues -- 0.24170 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16734 -1.08734 -1.05793 -0.96529 -0.95410 1 1 C 1S 0.30295 0.07604 -0.15804 0.36161 -0.21535 2 1PX -0.13740 0.09833 0.11610 0.00568 0.00210 3 1PY 0.06847 0.02190 0.12078 0.08920 -0.06081 4 1PZ 0.10253 -0.00752 -0.07475 -0.05301 -0.00118 5 2 O 1S 0.47256 -0.15843 -0.61853 -0.05721 0.06099 6 1PX 0.06265 0.03228 -0.06060 0.16844 -0.13135 7 1PY 0.21307 -0.05372 -0.08643 -0.04033 0.03671 8 1PZ -0.02225 -0.00970 0.02848 -0.14469 0.08594 9 3 C 1S 0.32521 -0.12400 0.00792 -0.34685 0.26232 10 1PX 0.15287 -0.02545 -0.00094 0.02624 -0.02745 11 1PY 0.00421 0.00250 0.24757 -0.00305 0.00789 12 1PZ -0.11637 0.03747 0.00615 -0.03149 -0.00310 13 4 C 1S 0.30077 0.08761 0.16028 0.37272 -0.23340 14 1PX -0.13415 0.09635 -0.12228 0.01168 -0.00855 15 1PY -0.07878 -0.01256 0.10983 -0.07667 0.04767 16 1PZ 0.09343 -0.00350 0.08056 -0.06184 0.00261 17 5 H 1S 0.07453 0.05726 -0.06806 0.15837 -0.07047 18 6 H 1S 0.09803 -0.04819 0.00280 -0.15961 0.12839 19 7 H 1S 0.10507 -0.03406 0.00269 -0.17149 0.10498 20 8 H 1S 0.07496 0.06118 0.06751 0.17070 -0.08796 21 9 O 1S 0.46273 -0.13567 0.62744 -0.06930 0.08450 22 1PX 0.06676 0.03529 0.06081 0.17431 -0.14278 23 1PY -0.20829 0.05216 -0.09016 0.05700 -0.05109 24 1PZ -0.03264 -0.00850 -0.03006 -0.14409 0.08783 25 10 C 1S 0.07512 0.34200 -0.05354 -0.11654 0.02098 26 1PX -0.01841 0.02606 0.01294 0.03386 0.13292 27 1PY 0.02702 0.10790 -0.00046 -0.03254 -0.01035 28 1PZ 0.00033 0.01662 0.00313 -0.13783 -0.13047 29 11 C 1S 0.08060 0.34771 0.04351 -0.04398 -0.08717 30 1PX -0.01957 0.03389 -0.01729 0.02900 0.12920 31 1PY -0.02829 -0.10581 0.00428 0.04375 0.02225 32 1PZ -0.00195 0.01051 -0.00420 -0.13530 -0.12983 33 12 C 1S 0.07659 0.31513 -0.02963 -0.33617 -0.26514 34 1PX -0.00653 0.04338 0.00077 0.00006 0.03863 35 1PY 0.01575 0.05585 0.01518 -0.05710 -0.07898 36 1PZ -0.03160 -0.10521 0.01544 0.00391 -0.01339 37 13 H 1S 0.02508 0.08984 -0.01304 -0.14052 -0.11384 38 14 C 1S 0.07886 0.31607 0.01832 -0.30013 -0.31692 39 1PX -0.00643 0.04586 -0.00437 0.00142 0.02726 40 1PY -0.01260 -0.04612 0.01871 0.08241 0.04451 41 1PZ -0.03402 -0.10982 -0.01132 -0.00762 0.01379 42 15 H 1S 0.02626 0.09015 0.01017 -0.12522 -0.13588 43 16 C 1S 0.05197 0.35714 -0.02542 0.10747 0.40483 44 1PX -0.01936 -0.06174 0.00878 0.01182 0.04511 45 1PY 0.00758 0.05267 0.00980 0.03381 0.05632 46 1PZ 0.00962 0.05538 -0.00408 -0.05668 -0.02866 47 17 H 1S 0.02145 0.13617 -0.01286 0.07562 0.18487 48 18 H 1S 0.01676 0.13755 -0.00993 0.03946 0.18929 49 19 C 1S 0.05304 0.35997 0.00950 0.14287 0.34607 50 1PX -0.01989 -0.06054 -0.00801 0.00237 0.06477 51 1PY -0.00857 -0.05786 0.01212 -0.00876 -0.08574 52 1PZ 0.00926 0.05163 0.00263 -0.05036 -0.04569 53 20 H 1S 0.02179 0.13717 0.00688 0.09248 0.15770 54 21 H 1S 0.01722 0.13925 0.00347 0.05470 0.16145 55 22 H 1S 0.02617 0.10937 -0.02767 -0.02889 0.01477 56 23 H 1S 0.02881 0.11231 0.02602 0.00540 -0.03678 6 7 8 9 10 O O O O O Eigenvalues -- -0.94831 -0.87000 -0.80256 -0.79056 -0.76412 1 1 C 1S -0.13135 0.23866 0.33595 0.10728 -0.02168 2 1PX -0.04584 0.12725 -0.01266 -0.01542 0.05483 3 1PY 0.04313 0.22024 -0.22829 -0.07222 -0.08889 4 1PZ 0.00610 -0.09103 -0.04570 0.00606 0.02024 5 2 O 1S 0.10164 -0.36594 -0.11885 -0.04863 0.02944 6 1PX -0.08237 -0.10812 0.29044 0.11872 -0.00052 7 1PY 0.02810 0.16630 -0.04904 -0.01847 -0.03831 8 1PZ 0.04764 0.08960 -0.22686 -0.07577 0.01769 9 3 C 1S 0.06192 0.45361 0.00126 0.00084 0.04429 10 1PX -0.00584 -0.09946 -0.00378 -0.00284 -0.02741 11 1PY -0.06627 -0.00719 0.26991 0.10498 0.01413 12 1PZ 0.00266 0.08091 0.00930 0.00080 0.01611 13 4 C 1S 0.02375 0.23947 -0.32886 -0.10352 -0.05092 14 1PX 0.05226 0.12924 0.01928 0.01671 0.06198 15 1PY 0.07025 -0.21056 -0.23608 -0.07352 0.06718 16 1PZ 0.01051 -0.10692 0.03199 -0.01759 0.03147 17 5 H 1S -0.09713 0.09289 0.25650 0.06094 0.03628 18 6 H 1S 0.02967 0.24104 0.00067 0.00160 0.03348 19 7 H 1S 0.02906 0.23885 0.00126 -0.00154 0.01995 20 8 H 1S 0.05306 0.09350 -0.25553 -0.05786 0.01192 21 9 O 1S -0.08513 -0.37305 0.10893 0.04920 0.03694 22 1PX 0.02107 -0.10283 -0.28721 -0.12239 -0.03200 23 1PY 0.01296 -0.17222 -0.07299 -0.02730 0.02935 24 1PZ 0.00221 0.07583 0.21975 0.06969 0.04695 25 10 C 1S -0.44623 -0.01805 -0.10844 0.02902 0.35984 26 1PX -0.00404 -0.02567 0.00429 -0.18611 -0.01488 27 1PY 0.01438 0.00213 0.00284 -0.00371 -0.13872 28 1PZ -0.02668 -0.02400 -0.12786 0.22173 -0.03749 29 11 C 1S 0.44799 -0.02703 0.07817 -0.04637 0.36300 30 1PX 0.03067 -0.02829 0.00316 0.18929 -0.01347 31 1PY 0.01562 -0.00499 -0.02098 0.01266 0.13960 32 1PZ 0.01761 -0.02862 0.13497 -0.21638 -0.02806 33 12 C 1S -0.24430 -0.03176 -0.15367 0.25655 -0.20526 34 1PX -0.03666 -0.01889 -0.02032 -0.02056 0.08746 35 1PY 0.15505 -0.00305 0.11650 -0.16180 -0.21605 36 1PZ 0.10102 -0.00333 0.02250 -0.01425 -0.21926 37 13 H 1S -0.10729 -0.00911 -0.09060 0.16362 -0.14446 38 14 C 1S 0.21802 -0.03806 0.17312 -0.24980 -0.20574 39 1PX 0.03198 -0.02060 0.00907 0.03094 0.07443 40 1PY 0.16763 -0.00262 0.09852 -0.16881 0.23261 41 1PZ -0.09102 -0.00153 -0.00294 0.01330 -0.20620 42 15 H 1S 0.09637 -0.01188 0.10133 -0.15944 -0.14459 43 16 C 1S -0.21034 -0.05022 0.04662 -0.34902 -0.14772 44 1PX 0.06324 -0.02842 0.00245 -0.02970 -0.15929 45 1PY 0.15288 -0.00983 -0.01317 0.19368 -0.15935 46 1PZ -0.04911 -0.01758 -0.04080 0.03333 0.10928 47 17 H 1S -0.10161 -0.00667 0.05174 -0.20775 -0.09079 48 18 H 1S -0.09765 -0.03755 0.01692 -0.19851 -0.10072 49 19 C 1S 0.27429 -0.05638 -0.03445 0.35744 -0.13823 50 1PX -0.06095 -0.02876 0.00934 0.02730 -0.16740 51 1PY 0.13410 0.00576 -0.02826 0.18914 0.14799 52 1PZ 0.05601 -0.01885 0.03356 -0.02516 0.11876 53 20 H 1S 0.12723 -0.00974 -0.04593 0.21288 -0.08821 54 21 H 1S 0.12945 -0.04135 -0.00907 0.20335 -0.09318 55 22 H 1S -0.21239 -0.00687 -0.03661 0.01136 0.25129 56 23 H 1S 0.21183 -0.01268 0.01278 -0.02429 0.25096 11 12 13 14 15 O O O O O Eigenvalues -- -0.65914 -0.63383 -0.62267 -0.60075 -0.58312 1 1 C 1S -0.06463 -0.01944 0.02431 -0.04577 0.04627 2 1PX -0.11939 0.00821 0.16809 -0.12215 -0.17455 3 1PY 0.25448 0.00909 -0.09166 0.03180 -0.15681 4 1PZ 0.20446 0.19552 0.05682 0.06963 0.03804 5 2 O 1S -0.15141 -0.07546 0.09990 0.01826 -0.07585 6 1PX 0.06190 0.24437 0.10833 0.13475 0.25497 7 1PY 0.27078 0.06571 -0.18198 -0.02107 -0.07937 8 1PZ 0.04023 0.20430 0.19864 -0.12835 -0.15327 9 3 C 1S -0.09744 -0.00170 0.03031 -0.00208 0.12670 10 1PX 0.24476 0.30934 0.08580 -0.00448 -0.20017 11 1PY 0.00501 -0.00299 -0.00928 0.16481 -0.01109 12 1PZ -0.12170 0.32708 0.34695 -0.01975 0.28554 13 4 C 1S -0.06367 -0.02006 0.02832 0.03665 0.04602 14 1PX -0.11469 0.01071 0.16438 0.11744 -0.17753 15 1PY -0.26858 -0.02369 0.08855 0.03012 0.15278 16 1PZ 0.18832 0.19714 0.06560 -0.05446 0.04510 17 5 H 1S -0.26048 -0.07921 0.06939 -0.10915 0.02014 18 6 H 1S -0.17893 -0.25947 -0.10590 0.00548 0.14141 19 7 H 1S -0.11930 0.23961 0.24524 -0.01889 0.24541 20 8 H 1S -0.26027 -0.08425 0.06413 0.09264 0.02579 21 9 O 1S -0.15043 -0.07669 0.09898 -0.03072 -0.07409 22 1PX 0.07032 0.24052 0.10270 -0.14729 0.25416 23 1PY -0.26851 -0.07405 0.16827 -0.05718 0.09650 24 1PZ 0.02061 0.20812 0.20677 0.11265 -0.14178 25 10 C 1S 0.03167 0.00768 -0.06123 -0.21482 -0.01892 26 1PX 0.05375 -0.07606 -0.03870 0.03632 0.05864 27 1PY 0.13516 -0.18883 0.25813 0.16614 0.01299 28 1PZ 0.05728 -0.04097 -0.05248 0.14362 0.12088 29 11 C 1S 0.02508 0.00859 -0.04596 0.21808 -0.01427 30 1PX 0.06346 -0.08949 -0.03018 -0.04695 0.04960 31 1PY -0.14322 0.18533 -0.24327 0.17876 0.00412 32 1PZ 0.05514 -0.03655 -0.08333 -0.13482 0.11440 33 12 C 1S -0.05750 -0.00364 -0.03176 0.21924 -0.01009 34 1PX 0.10549 -0.14996 0.02390 -0.04817 0.07811 35 1PY 0.03608 -0.12990 0.16885 -0.12451 -0.05006 36 1PZ -0.16253 0.12213 -0.16845 0.14093 -0.03044 37 13 H 1S -0.14504 0.14612 -0.15565 0.23508 -0.02361 38 14 C 1S -0.05189 -0.01159 -0.05249 -0.21749 -0.02155 39 1PX 0.10533 -0.15756 0.03470 0.05187 0.07303 40 1PY -0.01776 0.10825 -0.16851 -0.11095 0.05127 41 1PZ -0.16370 0.12674 -0.18683 -0.14121 -0.03074 42 15 H 1S -0.14071 0.13973 -0.17359 -0.22986 -0.03148 43 16 C 1S 0.00169 0.01634 -0.00001 0.17472 0.00760 44 1PX -0.00284 0.06921 -0.17299 0.17832 0.25536 45 1PY 0.05788 -0.06656 0.13020 -0.05997 0.01534 46 1PZ 0.16300 -0.14406 0.01359 -0.08318 0.25194 47 17 H 1S -0.12191 0.10614 -0.02675 0.13775 -0.17893 48 18 H 1S 0.01867 0.03424 -0.12859 0.18379 0.21139 49 19 C 1S 0.01032 0.01727 -0.01239 -0.17380 0.00003 50 1PX 0.00429 0.06491 -0.17660 -0.17762 0.25043 51 1PY -0.06505 0.08014 -0.14520 -0.07240 -0.02051 52 1PZ 0.15763 -0.14026 0.00764 0.06503 0.25181 53 20 H 1S -0.11648 0.10836 -0.03833 -0.13189 -0.17935 54 21 H 1S 0.02764 0.03167 -0.13984 -0.18535 0.20652 55 22 H 1S -0.08503 0.13347 -0.18587 -0.23790 -0.03326 56 23 H 1S -0.09425 0.13347 -0.16910 0.24248 -0.01334 16 17 18 19 20 O O O O O Eigenvalues -- -0.56821 -0.55474 -0.53019 -0.50582 -0.49874 1 1 C 1S -0.17846 0.06371 0.01608 0.05503 -0.05678 2 1PX -0.20740 0.18267 0.06169 0.00324 -0.03407 3 1PY 0.10267 0.16242 0.06738 -0.05861 -0.32618 4 1PZ 0.21902 -0.19435 0.01021 -0.04281 -0.18328 5 2 O 1S 0.07514 0.14453 0.04690 -0.05650 -0.09976 6 1PX 0.27374 -0.21115 -0.05078 -0.03078 -0.01339 7 1PY -0.11074 -0.09905 -0.07757 0.15357 0.23731 8 1PZ -0.17978 0.23939 0.04120 -0.01333 -0.01138 9 3 C 1S 0.00166 -0.09105 -0.02072 0.00668 0.06199 10 1PX -0.00821 0.25402 -0.06152 0.04872 0.33826 11 1PY 0.32642 0.00913 0.00849 -0.07514 0.01964 12 1PZ 0.01881 0.06147 -0.03747 -0.01836 -0.07196 13 4 C 1S 0.17726 0.06769 0.02480 -0.06889 -0.03996 14 1PX 0.19640 0.18866 0.06755 -0.00927 -0.04331 15 1PY 0.12532 -0.14244 -0.06387 0.02430 0.34255 16 1PZ -0.20905 -0.21669 0.00499 -0.00241 -0.16794 17 5 H 1S -0.30169 0.07926 -0.01683 0.06402 0.21373 18 6 H 1S 0.00185 -0.23909 0.04266 -0.02812 -0.20308 19 7 H 1S 0.00656 0.01606 -0.04789 -0.00375 0.00698 20 8 H 1S 0.29929 0.09175 -0.00988 -0.00914 0.22698 21 9 O 1S -0.07833 0.13837 0.03879 0.02609 -0.11638 22 1PX -0.26054 -0.23107 -0.05543 0.02037 -0.00918 23 1PY -0.12134 0.07017 0.05891 0.07740 -0.28166 24 1PZ 0.16615 0.24305 0.05549 0.01994 -0.02966 25 10 C 1S 0.12205 -0.01392 -0.01768 0.07354 -0.02425 26 1PX 0.06451 0.09231 -0.26747 0.08990 -0.05151 27 1PY -0.05403 -0.03493 0.01101 0.41393 -0.04518 28 1PZ -0.01071 0.05475 0.30576 0.12230 0.08243 29 11 C 1S -0.12276 -0.01176 -0.02089 -0.07485 -0.00902 30 1PX -0.05776 0.08496 -0.27107 -0.11670 -0.02221 31 1PY -0.06490 0.04235 -0.04971 0.40998 -0.04989 32 1PZ -0.01054 0.05288 0.29964 -0.07707 0.10802 33 12 C 1S -0.09806 -0.00296 -0.00423 0.02956 0.03358 34 1PX 0.06865 0.04876 0.01624 0.16997 0.08557 35 1PY 0.06660 -0.05244 -0.28768 0.03966 0.13137 36 1PZ -0.09395 0.07297 -0.25675 -0.25584 -0.11327 37 13 H 1S -0.14302 0.04051 -0.03696 -0.19295 -0.12434 38 14 C 1S 0.09940 -0.00532 0.00106 -0.02305 0.04080 39 1PX -0.07349 0.04517 -0.00977 -0.14340 0.12876 40 1PY 0.03793 0.05007 0.30446 0.00825 -0.12066 41 1PZ 0.10109 0.07423 -0.23580 0.24029 -0.17379 42 15 H 1S 0.14025 0.03855 -0.02829 0.17406 -0.16296 43 16 C 1S -0.03369 -0.01502 -0.00944 0.03188 -0.05062 44 1PX -0.03657 0.20330 0.20418 -0.06855 0.12718 45 1PY 0.00068 -0.05201 0.26304 0.00421 -0.11951 46 1PZ 0.11376 0.24248 -0.20244 0.20176 -0.13931 47 17 H 1S -0.10236 -0.16348 0.06409 -0.12109 0.10477 48 18 H 1S -0.01529 0.18850 0.02222 0.01612 0.05279 49 19 C 1S 0.03391 -0.02073 -0.00915 -0.03794 -0.04387 50 1PX 0.02186 0.19029 0.21756 0.07804 0.10900 51 1PY 0.01102 0.04395 -0.23778 0.02490 0.13023 52 1PZ -0.11232 0.24648 -0.22248 -0.22258 -0.07619 53 20 H 1S 0.10301 -0.16346 0.07067 0.13742 0.07226 54 21 H 1S 0.00477 0.18176 0.01637 -0.02212 0.05894 55 22 H 1S 0.09127 0.00317 -0.02749 -0.28729 0.02203 56 23 H 1S -0.09577 0.01018 -0.03218 0.28333 -0.03955 21 22 23 24 25 O O O O O Eigenvalues -- -0.49269 -0.48496 -0.46402 -0.46224 -0.44420 1 1 C 1S 0.03451 0.06917 0.03389 0.00177 -0.03736 2 1PX 0.02748 -0.11889 0.01675 0.26194 -0.11377 3 1PY 0.19324 0.02309 -0.08947 -0.15381 0.05578 4 1PZ 0.10026 0.16232 -0.01703 0.26223 -0.03098 5 2 O 1S 0.05945 -0.18883 -0.05368 -0.01493 -0.01299 6 1PX 0.00705 0.22415 -0.16782 0.21077 -0.20979 7 1PY -0.13754 0.55458 0.18850 -0.00889 0.14040 8 1PZ 0.04023 0.10815 -0.22443 0.33860 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0.05079 0.19711 -0.22432 0.16979 55 22 H 1S -0.04200 0.05977 0.06253 0.10704 0.35619 56 23 H 1S -0.05476 0.04469 0.08567 -0.09541 0.40085 51 52 53 54 55 V V V V V Eigenvalues -- 0.22027 0.22672 0.23042 0.23526 0.24057 1 1 C 1S 0.02068 -0.02431 -0.02593 0.00303 -0.02213 2 1PX 0.02999 0.00048 -0.01563 0.01396 -0.00268 3 1PY -0.03811 0.02591 0.04750 -0.02611 0.02327 4 1PZ -0.02217 0.01296 0.03433 -0.00616 0.00827 5 2 O 1S 0.00325 0.00103 -0.00198 0.00055 0.00118 6 1PX -0.00278 0.00553 0.00348 -0.00525 0.00512 7 1PY 0.00781 0.00003 -0.00463 0.00563 -0.00151 8 1PZ 0.00003 -0.00607 -0.00622 -0.00097 -0.00706 9 3 C 1S -0.00040 0.00001 -0.00001 0.00073 0.01417 10 1PX 0.00002 -0.00022 0.00012 -0.00010 0.00221 11 1PY 0.00581 -0.00057 -0.00805 0.00768 -0.00040 12 1PZ 0.00297 -0.00374 -0.00118 0.00029 0.01405 13 4 C 1S -0.00761 -0.02443 0.02096 -0.00601 -0.02293 14 1PX -0.02652 0.00636 0.01269 -0.01320 -0.00202 15 1PY -0.02596 -0.01958 0.04469 -0.03000 -0.01909 16 1PZ 0.01279 0.01007 -0.02853 0.00501 0.00270 17 5 H 1S -0.06097 0.04871 0.08356 -0.03199 0.04325 18 6 H 1S 0.00092 -0.00041 -0.00019 -0.00034 -0.00191 19 7 H 1S -0.00283 0.00598 0.00105 -0.00057 -0.02844 20 8 H 1S 0.03749 0.04263 -0.07447 0.03735 0.03877 21 9 O 1S -0.00325 0.00146 0.00182 -0.00025 0.00138 22 1PX -0.00096 0.00522 -0.00249 0.00630 0.00568 23 1PY 0.00544 -0.00132 -0.00409 0.00609 0.00143 24 1PZ 0.00223 -0.00656 0.00542 0.00050 -0.00648 25 10 C 1S -0.31101 -0.16047 0.08038 -0.20788 0.10896 26 1PX 0.04771 -0.03629 -0.09360 0.02744 -0.13077 27 1PY 0.03567 0.22326 0.10065 0.30596 -0.14240 28 1PZ -0.16270 0.08358 0.17244 0.03834 0.16396 29 11 C 1S 0.26842 -0.16766 -0.08701 0.20784 0.13889 30 1PX -0.03324 -0.03020 0.08387 -0.05370 -0.10859 31 1PY -0.02244 -0.25389 0.09717 0.29644 -0.01861 32 1PZ 0.17297 0.07348 -0.15893 0.00473 0.20281 33 12 C 1S 0.28991 0.04185 -0.25824 -0.26100 -0.29891 34 1PX 0.03604 -0.03525 0.00355 0.08290 0.12464 35 1PY -0.06799 -0.04194 -0.01331 -0.17409 0.30911 36 1PZ -0.13460 0.07716 0.08057 -0.14883 -0.15678 37 13 H 1S -0.15928 -0.11982 0.13323 0.23038 0.47816 38 14 C 1S -0.30875 0.01529 0.26003 0.23143 -0.31740 39 1PX -0.01918 -0.03109 -0.01024 -0.06411 0.04001 40 1PY -0.08439 0.05236 -0.00638 -0.20819 -0.18492 41 1PZ 0.10833 0.07887 -0.06990 0.13189 -0.00040 42 15 H 1S 0.19876 -0.10463 -0.14755 -0.19538 0.30066 43 16 C 1S 0.18118 0.27365 0.33839 -0.12202 0.18333 44 1PX 0.16393 0.10446 0.15962 -0.07064 0.01154 45 1PY -0.01997 -0.17310 -0.07880 -0.08801 -0.07946 46 1PZ 0.14355 -0.08508 -0.14156 0.01165 -0.01612 47 17 H 1S 0.00776 -0.26077 -0.32136 0.05285 -0.12630 48 18 H 1S -0.30291 -0.25370 -0.30718 0.09935 -0.12180 49 19 C 1S -0.20188 0.29366 -0.31955 0.14867 0.12845 50 1PX -0.17818 0.11198 -0.14926 0.07880 0.01965 51 1PY -0.02601 0.19362 -0.08370 -0.06586 0.10339 52 1PZ -0.14711 -0.07367 0.12790 -0.02307 -0.04937 53 20 H 1S 0.00741 -0.27716 0.30440 -0.07759 -0.12675 54 21 H 1S 0.33059 -0.27944 0.28824 -0.11842 -0.09218 55 22 H 1S 0.25229 0.31358 0.04194 0.38652 -0.17867 56 23 H 1S -0.17793 0.33737 -0.02142 -0.37702 -0.07977 56 V Eigenvalues -- 0.24170 1 1 C 1S -0.00869 2 1PX -0.00703 3 1PY 0.00463 4 1PZ -0.00297 5 2 O 1S 0.00008 6 1PX 0.00287 7 1PY -0.00087 8 1PZ -0.00009 9 3 C 1S 0.00419 10 1PX 0.00061 11 1PY -0.00169 12 1PZ 0.00431 13 4 C 1S -0.00263 14 1PX 0.00648 15 1PY -0.00662 16 1PZ 0.00611 17 5 H 1S 0.01176 18 6 H 1S -0.00058 19 7 H 1S -0.00871 20 8 H 1S 0.00880 21 9 O 1S 0.00065 22 1PX -0.00018 23 1PY -0.00007 24 1PZ -0.00376 25 10 C 1S 0.12645 26 1PX -0.00171 27 1PY 0.21530 28 1PZ 0.12297 29 11 C 1S -0.06459 30 1PX -0.07212 31 1PY 0.23947 32 1PZ -0.01591 33 12 C 1S -0.06874 34 1PX -0.18937 35 1PY -0.14048 36 1PZ 0.34191 37 13 H 1S -0.29517 38 14 C 1S -0.09059 39 1PX 0.23946 40 1PY -0.23101 41 1PZ -0.39326 42 15 H 1S 0.49453 43 16 C 1S -0.04033 44 1PX 0.04327 45 1PY -0.04949 46 1PZ -0.08599 47 17 H 1S -0.04287 48 18 H 1S 0.00675 49 19 C 1S 0.11498 50 1PX -0.03447 51 1PY -0.01238 52 1PZ 0.06586 53 20 H 1S -0.01844 54 21 H 1S -0.05861 55 22 H 1S 0.10020 56 23 H 1S -0.15655 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12515 2 1PX 0.10990 0.90286 3 1PY -0.01873 -0.09841 0.97303 4 1PZ -0.08070 0.10825 0.04901 1.00132 5 2 O 1S 0.08892 -0.23580 -0.10765 0.15667 1.85764 6 1PX 0.33757 -0.35939 -0.26258 0.43687 -0.08613 7 1PY 0.17608 -0.30118 0.00413 0.19067 -0.25500 8 1PZ -0.18821 0.40700 0.14057 -0.03461 0.02872 9 3 C 1S 0.02017 -0.02537 -0.05052 0.02981 0.06098 10 1PX 0.00076 0.01203 -0.02163 -0.00277 0.12121 11 1PY -0.04221 -0.05609 -0.02000 0.04399 -0.23372 12 1PZ -0.00466 -0.01588 0.02277 -0.00780 -0.10529 13 4 C 1S 0.33278 0.06887 0.49390 0.07728 0.01862 14 1PX 0.05989 0.43350 -0.01955 0.31238 0.03441 15 1PY -0.50139 0.01039 -0.59780 0.04144 -0.03197 16 1PZ 0.02465 0.30942 -0.11326 0.49486 -0.02012 17 5 H 1S 0.61936 0.29577 -0.50203 -0.46193 -0.00829 18 6 H 1S 0.03120 -0.04654 -0.01189 0.02569 -0.00136 19 7 H 1S 0.02319 -0.02789 -0.00985 0.02595 0.00345 20 8 H 1S -0.04369 -0.00445 -0.02856 -0.04347 0.02268 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0.001330 5 H 0.180631 6 H 0.127443 7 H 0.126376 8 H 0.179376 9 O -0.425863 10 C -0.110835 11 C -0.094887 12 C -0.164885 13 H 0.142718 14 C -0.180199 15 H 0.143752 16 C -0.261001 17 H 0.128908 18 H 0.142382 19 C -0.265178 20 H 0.129131 21 H 0.142809 22 H 0.133195 23 H 0.132857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178280 2 O -0.418591 3 C 0.466701 4 C 0.180706 9 O -0.425863 10 C 0.022359 11 C 0.037970 12 C -0.022166 14 C -0.036447 16 C 0.010288 19 C 0.006762 APT charges: 1 1 C -0.002352 2 O -0.418591 3 C 0.212882 4 C 0.001330 5 H 0.180631 6 H 0.127443 7 H 0.126376 8 H 0.179376 9 O -0.425863 10 C -0.110835 11 C -0.094887 12 C -0.164885 13 H 0.142718 14 C -0.180199 15 H 0.143752 16 C -0.261001 17 H 0.128908 18 H 0.142382 19 C -0.265178 20 H 0.129131 21 H 0.142809 22 H 0.133195 23 H 0.132857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.178280 2 O -0.418591 3 C 0.466701 4 C 0.180706 9 O -0.425863 10 C 0.022359 11 C 0.037970 12 C -0.022166 14 C -0.036447 16 C 0.010288 19 C 0.006762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1306 Y= 0.0354 Z= -0.8354 Tot= 1.4062 N-N= 3.821275083572D+02 E-N=-6.879974441702D+02 KE=-3.753826324519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167345 -1.025667 2 O -1.087345 -1.118522 3 O -1.057925 -0.868650 4 O -0.965288 -0.963827 5 O -0.954100 -0.976056 6 O -0.948311 -0.985279 7 O -0.869997 -0.802831 8 O -0.802560 -0.745090 9 O -0.790561 -0.811497 10 O -0.764118 -0.793997 11 O -0.659135 -0.634800 12 O -0.633833 -0.604674 13 O -0.622673 -0.606380 14 O -0.600755 -0.640122 15 O -0.583117 -0.550323 16 O -0.568209 -0.542748 17 O -0.554741 -0.510003 18 O -0.530192 -0.500240 19 O -0.505819 -0.529569 20 O -0.498741 -0.479507 21 O -0.492692 -0.497749 22 O -0.484964 -0.338526 23 O -0.464022 -0.433376 24 O -0.462243 -0.455970 25 O -0.444196 -0.400319 26 O -0.430494 -0.450680 27 O -0.423269 -0.446039 28 O -0.389750 -0.388474 29 O -0.311995 -0.367433 30 O -0.298883 -0.300785 31 V 0.015371 -0.299417 32 V 0.024762 -0.284164 33 V 0.061005 -0.190013 34 V 0.083030 -0.150707 35 V 0.087896 -0.258563 36 V 0.112219 -0.134209 37 V 0.143712 -0.214621 38 V 0.148560 -0.228286 39 V 0.162965 -0.125479 40 V 0.170780 -0.191960 41 V 0.172735 -0.221634 42 V 0.183707 -0.199911 43 V 0.184477 -0.270650 44 V 0.188886 -0.271383 45 V 0.191822 -0.245518 46 V 0.203678 -0.223452 47 V 0.208033 -0.243381 48 V 0.208897 -0.250096 49 V 0.212323 -0.252565 50 V 0.217601 -0.270422 51 V 0.220265 -0.264961 52 V 0.226717 -0.262549 53 V 0.230424 -0.257999 54 V 0.235260 -0.242481 55 V 0.240567 -0.242371 56 V 0.241695 -0.217374 Total kinetic energy from orbitals=-3.753826324519D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.108 -0.264 82.195 -6.053 1.165 65.992 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 -0.010795818 0.004485616 -0.008079202 2 8 0.000015901 0.000010611 -0.000027106 3 6 -0.000007388 0.000007872 0.000002958 4 6 -0.012606305 -0.004974364 -0.010128764 5 1 0.000009455 0.000004863 0.000000388 6 1 -0.000001973 -0.000000520 -0.000001903 7 1 0.000002020 -0.000001738 0.000007399 8 1 0.000013026 -0.000007574 0.000002279 9 8 0.000021121 -0.000005132 -0.000013039 10 6 0.010753633 -0.004502657 0.008093445 11 6 0.012556192 0.004992616 0.010123420 12 6 0.000003947 -0.000037974 0.000017052 13 1 0.000002047 0.000006296 -0.000001173 14 6 0.000009053 0.000035900 0.000028742 15 1 0.000003292 -0.000007523 -0.000003269 16 6 0.000002726 -0.000003920 -0.000010330 17 1 0.000003281 0.000001600 0.000004230 18 1 0.000006527 -0.000002662 -0.000004702 19 6 0.000003749 -0.000000268 -0.000011732 20 1 0.000008924 0.000000303 0.000005773 21 1 0.000006270 0.000001409 0.000001996 22 1 0.000000237 -0.000016001 -0.000001837 23 1 -0.000009919 0.000013247 -0.000004627 ------------------------------------------------------------------- Cartesian Forces: Max 0.012606305 RMS 0.003758455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013860985 RMS 0.001520891 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 --- -0.04046 0.00083 0.00239 0.00405 0.00481 Eigenvalues --- 0.00600 0.00977 0.01045 0.01196 0.01483 Eigenvalues --- 0.01640 0.01714 0.01965 0.02070 0.02215 Eigenvalues --- 0.02497 0.02516 0.02877 0.03025 0.03083 Eigenvalues --- 0.03199 0.03466 0.04043 0.04311 0.05146 Eigenvalues --- 0.05287 0.05425 0.05664 0.05706 0.06004 Eigenvalues --- 0.07031 0.07616 0.08511 0.08888 0.09178 Eigenvalues --- 0.10240 0.10365 0.10486 0.12098 0.18701 Eigenvalues --- 0.22401 0.22631 0.22815 0.23485 0.23898 Eigenvalues --- 0.25118 0.25227 0.25565 0.26404 0.26592 Eigenvalues --- 0.26761 0.27595 0.28128 0.29841 0.30141 Eigenvalues --- 0.30545 0.32329 0.33256 0.36127 0.42051 Eigenvalues --- 0.52556 0.53120 0.59866 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 D65 1 0.56209 0.52333 -0.16223 0.15744 0.12725 D10 D35 D72 D51 D66 1 -0.12614 0.12548 -0.12005 -0.11945 0.11838 RFO step: Lambda0=6.156215327D-03 Lambda=-2.41766317D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02099909 RMS(Int)= 0.00129922 Iteration 2 RMS(Cart)= 0.00095828 RMS(Int)= 0.00079956 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00079956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66205 0.00009 0.00000 -0.00064 -0.00048 2.66157 R2 2.61140 -0.00100 0.00000 0.03339 0.03282 2.64422 R3 2.02298 0.00034 0.00000 0.00306 0.00338 2.02636 R4 4.21409 0.01231 0.00000 -0.13453 -0.13530 4.07878 R5 2.74963 -0.00026 0.00000 -0.00142 -0.00183 2.74780 R6 2.07334 0.00000 0.00000 0.00013 0.00013 2.07347 R7 2.07443 0.00001 0.00000 0.00022 0.00022 2.07465 R8 2.74552 -0.00026 0.00000 -0.00271 -0.00311 2.74241 R9 2.02777 0.00039 0.00000 0.00348 0.00368 2.03146 R10 2.67256 0.00009 0.00000 0.00157 0.00174 2.67430 R11 4.05186 0.01386 0.00000 -0.10814 -0.10886 3.94300 R12 4.28906 0.00162 0.00000 0.07543 0.07641 4.36547 R13 4.30445 0.00198 0.00000 0.08551 0.08654 4.39099 R14 2.58951 0.00063 0.00000 0.02992 0.03018 2.61969 R15 2.84982 -0.00039 0.00000 0.00270 0.00194 2.85175 R16 2.05824 0.00002 0.00000 -0.00086 -0.00086 2.05739 R17 2.59608 0.00049 0.00000 0.03114 0.03133 2.62740 R18 2.85445 -0.00064 0.00000 0.00284 0.00197 2.85642 R19 2.06094 0.00001 0.00000 -0.00039 -0.00039 2.06055 R20 2.05325 -0.00001 0.00000 -0.00031 -0.00031 2.05294 R21 2.69602 0.00118 0.00000 -0.03679 -0.03632 2.65970 R22 2.05196 -0.00001 0.00000 -0.00054 -0.00054 2.05142 R23 2.09003 0.00079 0.00000 0.00011 -0.00005 2.08998 R24 2.10108 0.00001 0.00000 -0.00141 -0.00141 2.09967 R25 2.91375 0.00019 0.00000 0.00126 0.00187 2.91562 R26 2.08942 0.00088 0.00000 0.00007 -0.00001 2.08941 R27 2.10086 0.00001 0.00000 -0.00159 -0.00159 2.09927 A1 1.91655 0.00000 0.00000 -0.00632 -0.00653 1.91002 A2 1.95525 -0.00001 0.00000 -0.00279 -0.00588 1.94937 A3 1.75822 0.00066 0.00000 0.02281 0.02247 1.78069 A4 2.34249 0.00020 0.00000 -0.03206 -0.03523 2.30727 A5 1.87339 -0.00053 0.00000 -0.00058 -0.00069 1.87270 A6 1.43754 -0.00042 0.00000 0.07814 0.07991 1.51745 A7 1.86591 0.00015 0.00000 0.00443 0.00461 1.87051 A8 1.88760 0.00017 0.00000 -0.00175 -0.00171 1.88588 A9 1.89407 -0.00005 0.00000 0.00087 0.00108 1.89515 A10 1.85823 -0.00028 0.00000 0.00077 0.00022 1.85845 A11 2.03087 0.00000 0.00000 -0.00021 -0.00022 2.03065 A12 1.88752 0.00016 0.00000 -0.00119 -0.00115 1.88637 A13 1.89824 -0.00003 0.00000 0.00159 0.00180 1.90005 A14 2.32298 0.00036 0.00000 -0.03549 -0.03834 2.28464 A15 1.90957 0.00002 0.00000 -0.00789 -0.00810 1.90147 A16 1.89355 -0.00073 0.00000 0.00138 0.00127 1.89482 A17 1.94598 -0.00004 0.00000 -0.00546 -0.00840 1.93758 A18 1.48903 -0.00042 0.00000 0.07374 0.07543 1.56446 A19 1.76127 0.00066 0.00000 0.02329 0.02295 1.78422 A20 1.84397 0.00016 0.00000 -0.05368 -0.05505 1.78892 A21 1.81381 0.00010 0.00000 -0.05142 -0.05291 1.76091 A22 1.86576 0.00014 0.00000 0.00459 0.00477 1.87054 A23 1.65924 0.00156 0.00000 0.03801 0.03885 1.69809 A24 1.62516 -0.00135 0.00000 0.02519 0.02508 1.65023 A25 1.71377 -0.00056 0.00000 0.00171 0.00151 1.71528 A26 2.11625 -0.00030 0.00000 -0.01703 -0.01849 2.09776 A27 2.10717 0.00025 0.00000 -0.00840 -0.00892 2.09825 A28 2.01301 0.00013 0.00000 0.00394 0.00339 2.01640 A29 1.69657 0.00137 0.00000 0.03113 0.03184 1.72841 A30 1.65337 -0.00164 0.00000 0.02068 0.02056 1.67393 A31 1.69842 -0.00027 0.00000 0.01546 0.01536 1.71378 A32 2.10528 -0.00014 0.00000 -0.01754 -0.01876 2.08652 A33 2.10162 0.00021 0.00000 -0.01037 -0.01106 2.09056 A34 2.01137 0.00011 0.00000 0.00211 0.00135 2.01272 A35 2.11915 -0.00008 0.00000 -0.00949 -0.00930 2.10985 A36 2.06721 0.00014 0.00000 -0.00688 -0.00730 2.05991 A37 2.07914 -0.00002 0.00000 0.01738 0.01759 2.09673 A38 2.06274 0.00000 0.00000 -0.00673 -0.00722 2.05552 A39 2.11937 0.00001 0.00000 -0.00951 -0.00928 2.11009 A40 2.08182 0.00001 0.00000 0.01764 0.01787 2.09969 A41 1.93951 -0.00010 0.00000 -0.00165 -0.00216 1.93735 A42 1.87433 -0.00026 0.00000 0.00568 0.00563 1.87996 A43 1.97514 0.00036 0.00000 -0.00781 -0.00810 1.96704 A44 1.83694 0.00026 0.00000 0.00283 0.00301 1.83995 A45 1.92648 -0.00002 0.00000 0.00011 0.00058 1.92706 A46 1.90519 -0.00026 0.00000 0.00190 0.00207 1.90726 A47 1.70141 0.00227 0.00000 0.00043 0.00030 1.70171 A48 1.97415 0.00051 0.00000 -0.00832 -0.00869 1.96546 A49 1.94147 -0.00001 0.00000 -0.00237 -0.00294 1.93853 A50 1.87252 -0.00050 0.00000 0.00617 0.00617 1.87869 A51 1.92643 -0.00025 0.00000 0.00012 0.00073 1.92716 A52 1.90537 -0.00017 0.00000 0.00218 0.00234 1.90771 A53 1.83770 0.00040 0.00000 0.00337 0.00352 1.84122 A54 1.69492 0.00239 0.00000 -0.00101 -0.00118 1.69374 D1 -0.05811 0.00010 0.00000 -0.02006 -0.02013 -0.07824 D2 -2.86751 -0.00039 0.00000 0.08152 0.08258 -2.78492 D3 1.91409 -0.00019 0.00000 -0.01222 -0.01268 1.90140 D4 -2.63100 -0.00070 0.00000 0.11575 0.11403 -2.51697 D5 -0.02144 0.00005 0.00000 0.00086 0.00088 -0.02056 D6 1.88514 0.00048 0.00000 0.02484 0.02430 1.90944 D7 0.07517 -0.00014 0.00000 -0.00725 -0.00732 0.06785 D8 2.68472 0.00062 0.00000 -0.12214 -0.12047 2.56426 D9 -1.69188 0.00104 0.00000 -0.09816 -0.09705 -1.78893 D10 1.75573 -0.00121 0.00000 0.09255 0.09139 1.84712 D11 -1.91790 -0.00045 0.00000 -0.02235 -0.02176 -1.93966 D12 -0.01132 -0.00003 0.00000 0.00164 0.00166 -0.00966 D13 -2.49752 0.00033 0.00000 -0.02003 -0.02122 -2.51874 D14 1.08644 -0.00025 0.00000 0.10575 0.10247 1.18892 D15 -0.77761 0.00088 0.00000 0.03524 0.03440 -0.74320 D16 -0.99065 -0.00065 0.00000 -0.01263 -0.01242 -1.00307 D17 -3.11585 -0.00034 0.00000 -0.00342 -0.00347 -3.11932 D18 1.14002 -0.00015 0.00000 -0.01237 -0.01204 1.12798 D19 1.01422 -0.00055 0.00000 -0.00998 -0.01009 1.00413 D20 -1.11098 -0.00024 0.00000 -0.00076 -0.00114 -1.11212 D21 -3.13829 -0.00005 0.00000 -0.00971 -0.00971 3.13518 D22 -2.92942 -0.00052 0.00000 -0.02002 -0.02028 -2.94971 D23 1.22856 -0.00022 0.00000 -0.01080 -0.01133 1.21723 D24 -0.79875 -0.00002 0.00000 -0.01976 -0.01990 -0.81865 D25 2.13714 -0.00009 0.00000 0.02944 0.02942 2.16656 D26 -1.92845 -0.00001 0.00000 0.02859 0.02872 -1.89973 D27 0.11219 -0.00022 0.00000 0.03129 0.03148 0.14367 D28 -0.12469 0.00025 0.00000 -0.03100 -0.03118 -0.15587 D29 -2.14969 0.00012 0.00000 -0.02878 -0.02874 -2.17844 D30 1.91317 0.00003 0.00000 -0.02877 -0.02890 1.88428 D31 -1.17546 0.00034 0.00000 -0.09869 -0.09539 -1.27085 D32 2.50624 -0.00045 0.00000 0.01872 0.01968 2.52592 D33 0.76270 -0.00100 0.00000 -0.03482 -0.03398 0.72872 D34 0.09212 -0.00017 0.00000 0.01888 0.01894 0.11106 D35 2.82426 0.00054 0.00000 -0.07931 -0.08016 2.74410 D36 -1.90159 0.00033 0.00000 0.00924 0.00970 -1.89190 D37 -0.99586 0.00052 0.00000 0.00661 0.00695 -0.98891 D38 1.12844 0.00029 0.00000 -0.00175 -0.00149 1.12695 D39 -3.12607 0.00005 0.00000 0.00661 0.00661 -3.11946 D40 2.94750 0.00045 0.00000 0.01600 0.01646 2.96396 D41 -1.21139 0.00022 0.00000 0.00765 0.00802 -1.20336 D42 0.81729 -0.00002 0.00000 0.01600 0.01612 0.83341 D43 1.00989 0.00058 0.00000 0.00897 0.00902 1.01891 D44 3.13419 0.00035 0.00000 0.00062 0.00058 3.13477 D45 -1.12032 0.00011 0.00000 0.00897 0.00868 -1.11164 D46 0.52508 0.00070 0.00000 -0.07039 -0.07056 0.45452 D47 -0.48705 -0.00067 0.00000 0.07044 0.07051 -0.41654 D48 1.80026 0.00025 0.00000 0.02441 0.02463 1.82489 D49 -1.13860 0.00001 0.00000 0.01666 0.01697 -1.12163 D50 -2.79424 -0.00042 0.00000 0.07504 0.07455 -2.71969 D51 0.55008 -0.00066 0.00000 0.06729 0.06689 0.61697 D52 0.00854 -0.00013 0.00000 0.00036 0.00058 0.00912 D53 -2.93032 -0.00036 0.00000 -0.00739 -0.00708 -2.93741 D54 -0.98860 0.00126 0.00000 0.00154 0.00182 -0.98679 D55 -2.98898 0.00115 0.00000 -0.00420 -0.00385 -2.99284 D56 1.19041 0.00144 0.00000 -0.00563 -0.00526 1.18516 D57 -2.69632 0.00031 0.00000 -0.05649 -0.05615 -2.75247 D58 1.58649 0.00019 0.00000 -0.06223 -0.06182 1.52467 D59 -0.51730 0.00048 0.00000 -0.06365 -0.06323 -0.58053 D60 0.76689 0.00000 0.00000 0.01640 0.01652 0.78341 D61 -1.23349 -0.00011 0.00000 0.01066 0.01085 -1.22263 D62 2.94591 0.00017 0.00000 0.00923 0.00945 2.95536 D63 1.15946 -0.00040 0.00000 -0.02353 -0.02380 1.13567 D64 -1.77100 -0.00056 0.00000 -0.03326 -0.03345 -1.80445 D65 -0.58364 0.00072 0.00000 -0.06337 -0.06299 -0.64663 D66 2.76907 0.00056 0.00000 -0.07310 -0.07264 2.69643 D67 2.95514 0.00020 0.00000 0.01176 0.01144 2.96658 D68 0.02467 0.00004 0.00000 0.00203 0.00178 0.02646 D69 -1.20466 -0.00121 0.00000 0.01363 0.01329 -1.19136 D70 0.97508 -0.00116 0.00000 0.00550 0.00535 0.98043 D71 2.97635 -0.00097 0.00000 0.01181 0.01154 2.98790 D72 0.56266 -0.00063 0.00000 0.05962 0.05920 0.62187 D73 2.74240 -0.00058 0.00000 0.05149 0.05126 2.79367 D74 -1.53951 -0.00040 0.00000 0.05780 0.05745 -1.48206 D75 -2.95667 -0.00011 0.00000 -0.01426 -0.01447 -2.97114 D76 -0.77693 -0.00006 0.00000 -0.02238 -0.02241 -0.79934 D77 1.22434 0.00012 0.00000 -0.01607 -0.01622 1.20812 D78 0.01443 -0.00002 0.00000 -0.00170 -0.00174 0.01269 D79 2.94956 0.00013 0.00000 0.00452 0.00450 2.95406 D80 -2.92918 -0.00024 0.00000 -0.00616 -0.00618 -2.93536 D81 0.00595 -0.00009 0.00000 0.00006 0.00006 0.00601 D82 0.56656 0.00113 0.00000 -0.00703 -0.00579 0.56078 D83 2.59013 0.00092 0.00000 0.00045 0.00149 2.59162 D84 -1.63958 0.00075 0.00000 0.00433 0.00593 -1.63366 D85 -0.02451 0.00013 0.00000 0.00149 0.00152 -0.02299 D86 -2.21237 -0.00004 0.00000 0.01084 0.01135 -2.20103 D87 2.05886 -0.00029 0.00000 0.00546 0.00533 2.06419 D88 2.16155 0.00026 0.00000 -0.00653 -0.00696 2.15459 D89 -0.02632 0.00008 0.00000 0.00282 0.00287 -0.02344 D90 -2.03827 -0.00016 0.00000 -0.00256 -0.00314 -2.04141 D91 -2.11067 0.00041 0.00000 -0.00197 -0.00181 -2.11247 D92 1.98465 0.00024 0.00000 0.00738 0.00802 1.99267 D93 -0.02730 0.00000 0.00000 0.00199 0.00201 -0.02529 D94 -0.53913 -0.00148 0.00000 -0.00361 -0.00465 -0.54378 D95 1.66715 -0.00101 0.00000 -0.01616 -0.01761 1.64954 D96 -2.56195 -0.00111 0.00000 -0.01163 -0.01248 -2.57443 Item Value Threshold Converged? Maximum Force 0.013861 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.099187 0.001800 NO RMS Displacement 0.021342 0.001200 NO Predicted change in Energy= 2.166593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816969 0.087226 0.038338 2 8 0 -0.304178 -0.412889 0.728721 3 6 0 -0.982287 0.725320 1.327865 4 6 0 0.811884 1.485407 0.093031 5 1 0 1.165523 -0.603255 -0.704348 6 1 0 -2.023235 0.722160 0.980959 7 1 0 -0.830767 0.690489 2.414658 8 1 0 1.112756 2.219277 -0.632596 9 8 0 -0.335827 1.913341 0.801805 10 6 0 2.448513 -0.597465 1.274440 11 6 0 2.361439 2.106927 1.344536 12 6 0 2.042092 0.007892 2.453484 13 1 0 1.593032 -0.574253 3.253263 14 6 0 2.003456 1.414181 2.495647 15 1 0 1.530436 1.924409 3.328935 16 6 0 3.519249 0.040500 0.423645 17 1 0 3.455624 -0.310973 -0.623059 18 1 0 4.503682 -0.315908 0.795673 19 6 0 3.482324 1.582023 0.476844 20 1 0 3.424501 2.001957 -0.544340 21 1 0 4.438826 1.957934 0.898577 22 1 0 2.313259 -1.668508 1.133412 23 1 0 2.188755 3.181837 1.283583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408443 0.000000 3 C 2.303772 1.454072 0.000000 4 C 1.399259 2.291990 2.306858 0.000000 5 H 1.072304 2.061539 3.241618 2.263488 0.000000 6 H 3.059155 2.075360 1.097236 3.067386 3.842546 7 H 2.953956 2.082576 1.097857 2.952989 3.922645 8 H 2.254613 3.284689 3.234891 1.075000 2.823936 9 O 2.290527 2.327592 1.451221 1.415178 3.294814 10 C 2.158399 2.812327 3.677363 2.900454 2.358325 11 C 2.858449 3.719437 3.617958 2.086546 3.601836 12 C 2.709271 2.942252 3.305841 3.044371 3.333733 13 H 3.372769 3.162081 3.468186 3.852201 3.980740 14 C 3.034292 3.432985 3.279162 2.682812 3.874551 15 H 3.835662 3.948403 3.428684 3.343668 4.773847 16 C 2.730012 3.862282 4.642243 3.086565 2.688273 17 H 2.749275 3.996724 4.957324 3.275535 2.310108 18 H 3.785225 4.809303 5.609210 4.167471 3.670958 19 C 3.087203 4.287273 4.625033 2.699611 3.396796 20 H 3.287085 4.621169 4.955273 2.738399 3.451914 21 H 4.166222 5.305255 5.576028 3.745250 4.454612 22 H 2.553561 2.931096 4.077848 3.644680 2.414420 23 H 3.606806 4.409607 4.011476 2.488184 4.396111 6 7 8 9 10 6 H 0.000000 7 H 1.865066 0.000000 8 H 3.831365 3.924313 0.000000 9 O 2.073247 2.083657 2.061431 0.000000 10 C 4.671623 3.703053 3.654458 3.778898 0.000000 11 C 4.612497 3.652621 2.341128 2.758129 2.706701 12 C 4.382395 2.953095 3.908680 3.466017 1.386282 13 H 4.463343 2.859656 4.809820 3.989770 2.155952 14 C 4.357454 2.926279 3.350736 2.930956 2.395024 15 H 4.425717 2.816690 3.994388 3.141567 3.379891 16 C 5.611986 4.827967 3.413783 4.302574 1.509082 17 H 5.801563 5.348252 3.448374 4.620921 2.167222 18 H 6.611547 5.664830 4.468276 5.328267 2.128899 19 C 5.595058 4.811727 2.692917 3.846251 2.540687 20 H 5.800193 5.346300 2.323613 3.994999 3.319263 21 H 6.579677 5.627925 3.670903 4.775842 3.260779 22 H 4.954161 4.134169 4.435635 4.467354 1.088722 23 H 4.886967 4.074759 2.399174 2.866130 3.788229 11 12 13 14 15 11 C 0.000000 12 C 2.395349 0.000000 13 H 3.379706 1.086368 0.000000 14 C 1.390362 1.407451 2.167094 0.000000 15 H 2.159102 2.168236 2.500591 1.085564 0.000000 16 C 2.541394 2.510638 3.477783 2.911670 3.993144 17 H 3.303772 3.400715 4.308647 3.848542 4.931687 18 H 3.280333 2.985399 3.818164 3.483425 4.502958 19 C 1.511554 2.908481 3.990921 2.508145 3.472970 20 H 2.170017 3.856721 4.940944 3.406813 4.312280 21 H 2.129933 3.459008 4.478288 2.962656 3.790317 22 H 3.781640 2.150915 2.491965 3.384469 4.282777 23 H 1.090397 3.385869 4.282842 2.151289 2.489573 16 17 18 19 20 16 C 0.000000 17 H 1.105970 0.000000 18 H 1.111099 1.763873 0.000000 19 C 1.542882 2.189506 2.178753 0.000000 20 H 2.189357 2.314478 2.886653 1.105670 0.000000 21 H 2.178929 2.903446 2.277093 1.110884 1.764314 22 H 2.208821 2.496615 2.596449 3.516212 4.185931 23 H 3.518196 4.176118 4.222696 2.209876 2.502097 21 22 23 21 H 0.000000 22 H 4.210019 0.000000 23 H 2.590172 4.854266 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 -0.614370 -0.678936 -0.970033 2 8 0 -1.734404 -1.168354 -0.270244 3 6 0 -2.405037 -0.022169 0.322072 4 6 0 -0.613409 0.719675 -0.927461 5 1 0 -0.272089 -1.377278 -1.708273 6 1 0 -3.447568 -0.023979 -0.020056 7 1 0 -2.248684 -0.048216 1.408426 8 1 0 -0.312826 1.445965 -1.660794 9 8 0 -1.756075 1.158533 -0.217218 10 6 0 1.019970 -1.359713 0.264536 11 6 0 0.944429 1.345526 0.311541 12 6 0 0.621469 -0.742468 1.440114 13 1 0 0.173670 -1.315777 2.246952 14 6 0 0.588857 0.664283 1.470240 15 1 0 0.121780 1.183687 2.301208 16 6 0 2.089431 -0.733630 -0.596627 17 1 0 2.019553 -1.093890 -1.639939 18 1 0 3.074072 -1.090918 -0.225998 19 6 0 2.059140 0.808437 -0.556648 20 1 0 1.998378 1.219745 -1.581167 21 1 0 3.019115 1.183982 -0.142549 22 1 0 0.879632 -2.431362 0.133430 23 1 0 0.775924 2.420580 0.242042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561344 1.0854774 0.9981801 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4704417077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Endo\EndoMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004483 -0.001503 0.001810 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.625230212933E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9998 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 0.003635778 -0.006711718 0.002668036 2 8 -0.000764785 -0.000130328 -0.000025686 3 6 -0.000055565 -0.000046624 0.000192814 4 6 0.002763448 0.006501085 0.002678791 5 1 -0.000555414 0.000095210 -0.000962115 6 1 -0.000002381 -0.000001237 0.000024380 7 1 0.000022479 0.000006918 -0.000003379 8 1 -0.000387151 0.000003400 -0.000812392 9 8 -0.000581773 0.000118801 0.000000826 10 6 -0.002086120 -0.000993922 -0.006089470 11 6 -0.001793408 0.001540235 -0.005658794 12 6 -0.001977595 0.005233571 0.003929592 13 1 0.000383701 0.000009889 0.000250080 14 6 -0.001701714 -0.005581053 0.003407843 15 1 0.000371489 0.000000813 0.000244160 16 6 0.000884763 0.000218455 0.000026268 17 1 0.000208823 0.000011443 0.000065099 18 1 0.000125962 0.000090372 -0.000116458 19 6 0.000834518 -0.000229579 -0.000003239 20 1 0.000219296 -0.000007076 0.000073982 21 1 0.000151091 -0.000089370 -0.000144587 22 1 0.000208610 -0.000239765 0.000163885 23 1 0.000095948 0.000200482 0.000090366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006711718 RMS 0.002086219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004724494 RMS 0.000763895 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 --- -0.06226 0.00083 0.00239 0.00405 0.00483 Eigenvalues --- 0.00719 0.00977 0.01045 0.01194 0.01600 Eigenvalues --- 0.01695 0.01713 0.01964 0.02067 0.02214 Eigenvalues --- 0.02496 0.02516 0.02873 0.03022 0.03082 Eigenvalues --- 0.03231 0.03460 0.04036 0.04320 0.05154 Eigenvalues --- 0.05287 0.05618 0.05657 0.05758 0.06087 Eigenvalues --- 0.07040 0.07613 0.08510 0.08888 0.09166 Eigenvalues --- 0.10236 0.10353 0.10484 0.12090 0.18675 Eigenvalues --- 0.22384 0.22622 0.22806 0.23475 0.23896 Eigenvalues --- 0.25118 0.25213 0.25557 0.26403 0.26585 Eigenvalues --- 0.26756 0.27593 0.28124 0.29832 0.30134 Eigenvalues --- 0.30538 0.32319 0.33244 0.35924 0.42020 Eigenvalues --- 0.52539 0.53107 0.59632 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 R21 1 0.55566 0.53130 -0.15454 0.15396 0.12763 D35 D10 R2 D2 D65 1 0.12526 -0.12050 -0.12037 -0.11804 0.11767 RFO step: Lambda0=5.875625958D-04 Lambda=-2.64353782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00714202 RMS(Int)= 0.00008129 Iteration 2 RMS(Cart)= 0.00006743 RMS(Int)= 0.00005518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66157 0.00041 0.00000 0.00156 0.00156 2.66314 R2 2.64422 0.00440 0.00000 -0.00078 -0.00078 2.64344 R3 2.02636 0.00032 0.00000 0.00000 0.00001 2.02637 R4 4.07878 -0.00297 0.00000 0.02141 0.02143 4.10021 R5 2.74780 0.00073 0.00000 0.00002 -0.00002 2.74777 R6 2.07347 -0.00001 0.00000 -0.00012 -0.00012 2.07335 R7 2.07465 0.00000 0.00000 -0.00001 -0.00001 2.07464 R8 2.74241 0.00077 0.00000 0.00197 0.00194 2.74435 R9 2.03146 0.00037 0.00000 -0.00172 -0.00169 2.02976 R10 2.67430 0.00030 0.00000 -0.00322 -0.00319 2.67111 R11 3.94300 -0.00283 0.00000 0.06850 0.06839 4.01139 R12 4.36547 0.00008 0.00000 0.01701 0.01703 4.38250 R13 4.39099 0.00011 0.00000 0.00714 0.00721 4.39820 R14 2.61969 0.00472 0.00000 0.00064 0.00063 2.62033 R15 2.85175 0.00094 0.00000 0.00020 0.00019 2.85195 R16 2.05739 0.00019 0.00000 -0.00002 -0.00002 2.05737 R17 2.62740 0.00463 0.00000 -0.00205 -0.00200 2.62540 R18 2.85642 0.00094 0.00000 -0.00082 -0.00090 2.85552 R19 2.06055 0.00018 0.00000 -0.00117 -0.00117 2.05938 R20 2.05294 0.00002 0.00000 -0.00012 -0.00012 2.05281 R21 2.65970 -0.00332 0.00000 0.00117 0.00122 2.66092 R22 2.05142 0.00003 0.00000 0.00044 0.00044 2.05186 R23 2.08998 -0.00012 0.00000 -0.00014 -0.00015 2.08983 R24 2.09967 0.00004 0.00000 0.00042 0.00042 2.10010 R25 2.91562 0.00048 0.00000 -0.00061 -0.00061 2.91502 R26 2.08941 -0.00012 0.00000 0.00004 0.00004 2.08945 R27 2.09927 0.00004 0.00000 0.00058 0.00058 2.09984 A1 1.91002 -0.00040 0.00000 -0.00115 -0.00112 1.90890 A2 1.94937 0.00045 0.00000 0.00207 0.00204 1.95142 A3 1.78069 0.00026 0.00000 -0.00231 -0.00228 1.77841 A4 2.30727 -0.00029 0.00000 0.00071 0.00072 2.30799 A5 1.87270 -0.00012 0.00000 0.00312 0.00306 1.87576 A6 1.51745 0.00040 0.00000 -0.00409 -0.00408 1.51337 A7 1.87051 -0.00009 0.00000 -0.00085 -0.00084 1.86967 A8 1.88588 -0.00025 0.00000 0.00000 0.00000 1.88588 A9 1.89515 -0.00015 0.00000 0.00067 0.00068 1.89583 A10 1.85845 0.00090 0.00000 0.00051 0.00048 1.85892 A11 2.03065 0.00001 0.00000 0.00020 0.00020 2.03085 A12 1.88637 -0.00026 0.00000 -0.00018 -0.00017 1.88619 A13 1.90005 -0.00016 0.00000 -0.00115 -0.00114 1.89891 A14 2.28464 -0.00026 0.00000 0.01027 0.00992 2.29456 A15 1.90147 -0.00038 0.00000 0.00272 0.00263 1.90410 A16 1.89482 -0.00016 0.00000 -0.00572 -0.00568 1.88914 A17 1.93758 0.00042 0.00000 0.00786 0.00758 1.94517 A18 1.56446 0.00038 0.00000 -0.02337 -0.02321 1.54125 A19 1.78422 0.00024 0.00000 -0.00423 -0.00424 1.77998 A20 1.78892 -0.00028 0.00000 0.00254 0.00254 1.79146 A21 1.76091 -0.00028 0.00000 0.01484 0.01478 1.77569 A22 1.87054 -0.00006 0.00000 -0.00121 -0.00114 1.86939 A23 1.69809 -0.00014 0.00000 -0.00818 -0.00816 1.68993 A24 1.65023 0.00040 0.00000 0.00228 0.00228 1.65252 A25 1.71528 0.00002 0.00000 -0.00014 -0.00016 1.71512 A26 2.09776 -0.00022 0.00000 0.00150 0.00145 2.09921 A27 2.09825 0.00000 0.00000 0.00081 0.00084 2.09909 A28 2.01640 0.00011 0.00000 0.00022 0.00021 2.01661 A29 1.72841 -0.00018 0.00000 -0.01904 -0.01896 1.70944 A30 1.67393 0.00036 0.00000 -0.00525 -0.00527 1.66867 A31 1.71378 0.00003 0.00000 -0.00153 -0.00152 1.71226 A32 2.08652 -0.00021 0.00000 0.00551 0.00533 2.09185 A33 2.09056 0.00001 0.00000 0.00436 0.00422 2.09478 A34 2.01272 0.00012 0.00000 0.00208 0.00200 2.01472 A35 2.10985 0.00007 0.00000 -0.00002 0.00000 2.10985 A36 2.05991 0.00007 0.00000 0.00253 0.00246 2.06237 A37 2.09673 -0.00008 0.00000 -0.00129 -0.00127 2.09546 A38 2.05552 0.00014 0.00000 0.00434 0.00432 2.05984 A39 2.11009 0.00004 0.00000 -0.00025 -0.00026 2.10983 A40 2.09969 -0.00012 0.00000 -0.00231 -0.00232 2.09737 A41 1.93735 -0.00024 0.00000 0.00049 0.00048 1.93784 A42 1.87996 0.00024 0.00000 -0.00070 -0.00069 1.87927 A43 1.96704 0.00006 0.00000 0.00312 0.00309 1.97013 A44 1.83995 -0.00005 0.00000 -0.00158 -0.00158 1.83837 A45 1.92706 0.00021 0.00000 -0.00063 -0.00061 1.92645 A46 1.90726 -0.00023 0.00000 -0.00106 -0.00106 1.90620 A47 1.70171 -0.00022 0.00000 0.00024 0.00024 1.70195 A48 1.96546 0.00007 0.00000 0.00350 0.00348 1.96894 A49 1.93853 -0.00022 0.00000 0.00043 0.00040 1.93894 A50 1.87869 0.00023 0.00000 -0.00009 -0.00009 1.87860 A51 1.92716 0.00018 0.00000 -0.00065 -0.00064 1.92652 A52 1.90771 -0.00022 0.00000 -0.00134 -0.00133 1.90637 A53 1.84122 -0.00005 0.00000 -0.00227 -0.00224 1.83897 A54 1.69374 -0.00021 0.00000 0.00166 0.00163 1.69536 D1 -0.07824 -0.00006 0.00000 -0.00708 -0.00707 -0.08531 D2 -2.78492 0.00042 0.00000 -0.01006 -0.01009 -2.79501 D3 1.90140 -0.00023 0.00000 -0.00510 -0.00514 1.89627 D4 -2.51697 0.00029 0.00000 -0.03170 -0.03181 -2.54878 D5 -0.02056 0.00004 0.00000 0.00822 0.00822 -0.01234 D6 1.90944 0.00006 0.00000 0.00180 0.00177 1.91121 D7 0.06785 -0.00009 0.00000 -0.02760 -0.02767 0.04017 D8 2.56426 -0.00033 0.00000 0.01233 0.01236 2.57662 D9 -1.78893 -0.00032 0.00000 0.00591 0.00591 -1.78302 D10 1.84712 0.00023 0.00000 -0.03003 -0.03016 1.81696 D11 -1.93966 -0.00002 0.00000 0.00989 0.00988 -1.92978 D12 -0.00966 0.00000 0.00000 0.00348 0.00342 -0.00624 D13 -2.51874 -0.00057 0.00000 0.00617 0.00615 -2.51259 D14 1.18892 0.00001 0.00000 0.00276 0.00268 1.19160 D15 -0.74320 -0.00012 0.00000 0.00213 0.00213 -0.74107 D16 -1.00307 0.00039 0.00000 0.00169 0.00161 -1.00145 D17 -3.11932 0.00056 0.00000 0.00110 0.00107 -3.11825 D18 1.12798 0.00036 0.00000 0.00043 0.00041 1.12840 D19 1.00413 0.00002 0.00000 0.00057 0.00052 1.00465 D20 -1.11212 0.00018 0.00000 -0.00002 -0.00003 -1.11215 D21 3.13518 -0.00002 0.00000 -0.00068 -0.00068 3.13450 D22 -2.94971 -0.00017 0.00000 0.00048 0.00042 -2.94929 D23 1.21723 0.00000 0.00000 -0.00011 -0.00012 1.21710 D24 -0.81865 -0.00020 0.00000 -0.00077 -0.00078 -0.81944 D25 2.16656 0.00019 0.00000 0.00326 0.00325 2.16982 D26 -1.89973 -0.00006 0.00000 0.00395 0.00395 -1.89578 D27 0.14367 0.00015 0.00000 0.00322 0.00321 0.14689 D28 -0.15587 -0.00015 0.00000 0.00171 0.00170 -0.15417 D29 -2.17844 -0.00019 0.00000 0.00155 0.00155 -2.17689 D30 1.88428 0.00008 0.00000 0.00219 0.00218 1.88645 D31 -1.27085 0.00009 0.00000 0.02958 0.02977 -1.24108 D32 2.52592 0.00056 0.00000 -0.00957 -0.00964 2.51628 D33 0.72872 0.00012 0.00000 0.00350 0.00355 0.73227 D34 0.11106 -0.00001 0.00000 -0.00607 -0.00607 0.10499 D35 2.74410 -0.00041 0.00000 0.02677 0.02674 2.77084 D36 -1.89190 0.00020 0.00000 0.00133 0.00133 -1.89057 D37 -0.98891 -0.00002 0.00000 -0.00575 -0.00571 -0.99462 D38 1.12695 -0.00019 0.00000 -0.00549 -0.00540 1.12155 D39 -3.11946 0.00001 0.00000 -0.00476 -0.00474 -3.12420 D40 2.96396 0.00015 0.00000 -0.00459 -0.00465 2.95931 D41 -1.20336 -0.00002 0.00000 -0.00433 -0.00434 -1.20771 D42 0.83341 0.00018 0.00000 -0.00360 -0.00368 0.82973 D43 1.01891 -0.00039 0.00000 -0.00694 -0.00696 1.01195 D44 3.13477 -0.00056 0.00000 -0.00668 -0.00665 3.12812 D45 -1.11164 -0.00036 0.00000 -0.00595 -0.00599 -1.11763 D46 0.45452 -0.00045 0.00000 0.00289 0.00287 0.45739 D47 -0.41654 0.00044 0.00000 -0.01738 -0.01735 -0.43389 D48 1.82489 0.00003 0.00000 -0.00371 -0.00372 1.82117 D49 -1.12163 -0.00025 0.00000 -0.01059 -0.01060 -1.13224 D50 -2.71969 0.00036 0.00000 -0.00569 -0.00569 -2.72538 D51 0.61697 0.00009 0.00000 -0.01256 -0.01258 0.60439 D52 0.00912 0.00008 0.00000 0.00140 0.00139 0.01051 D53 -2.93741 -0.00019 0.00000 -0.00548 -0.00550 -2.94290 D54 -0.98679 -0.00016 0.00000 0.00083 0.00084 -0.98595 D55 -2.99284 -0.00011 0.00000 0.00285 0.00286 -2.98997 D56 1.18516 -0.00002 0.00000 0.00272 0.00274 1.18789 D57 -2.75247 -0.00020 0.00000 0.00874 0.00874 -2.74373 D58 1.52467 -0.00015 0.00000 0.01077 0.01077 1.53543 D59 -0.58053 -0.00006 0.00000 0.01063 0.01064 -0.56989 D60 0.78341 0.00009 0.00000 0.00186 0.00185 0.78527 D61 -1.22263 0.00014 0.00000 0.00388 0.00388 -1.21876 D62 2.95536 0.00022 0.00000 0.00375 0.00375 2.95911 D63 1.13567 0.00022 0.00000 0.00754 0.00751 1.14318 D64 -1.80445 -0.00007 0.00000 -0.00212 -0.00215 -1.80661 D65 -0.64663 -0.00004 0.00000 0.02387 0.02393 -0.62271 D66 2.69643 -0.00032 0.00000 0.01421 0.01427 2.71070 D67 2.96658 0.00013 0.00000 -0.00499 -0.00503 2.96155 D68 0.02646 -0.00015 0.00000 -0.01465 -0.01469 0.01176 D69 -1.19136 0.00006 0.00000 0.00009 0.00005 -1.19131 D70 0.98043 0.00018 0.00000 0.00219 0.00215 0.98258 D71 2.98790 0.00014 0.00000 -0.00034 -0.00037 2.98752 D72 0.62187 0.00001 0.00000 -0.02414 -0.02419 0.59768 D73 2.79367 0.00013 0.00000 -0.02203 -0.02209 2.77158 D74 -1.48206 0.00009 0.00000 -0.02456 -0.02461 -1.50667 D75 -2.97114 -0.00017 0.00000 0.00403 0.00403 -2.96711 D76 -0.79934 -0.00005 0.00000 0.00614 0.00612 -0.79322 D77 1.20812 -0.00010 0.00000 0.00361 0.00360 1.21173 D78 0.01269 -0.00003 0.00000 -0.00537 -0.00537 0.00732 D79 2.95406 0.00027 0.00000 0.00447 0.00446 2.95852 D80 -2.93536 -0.00032 0.00000 -0.01233 -0.01234 -2.94770 D81 0.00601 -0.00002 0.00000 -0.00249 -0.00251 0.00351 D82 0.56078 -0.00038 0.00000 -0.00003 -0.00004 0.56074 D83 2.59162 -0.00024 0.00000 -0.00150 -0.00150 2.59012 D84 -1.63366 -0.00043 0.00000 -0.00397 -0.00395 -1.63761 D85 -0.02299 0.00001 0.00000 0.00716 0.00715 -0.01584 D86 -2.20103 0.00011 0.00000 0.00449 0.00452 -2.19651 D87 2.06419 0.00020 0.00000 0.00838 0.00836 2.07255 D88 2.15459 -0.00010 0.00000 0.00964 0.00962 2.16421 D89 -0.02344 0.00000 0.00000 0.00697 0.00699 -0.01646 D90 -2.04141 0.00009 0.00000 0.01086 0.01083 -2.03058 D91 -2.11247 -0.00018 0.00000 0.00676 0.00676 -2.10572 D92 1.99267 -0.00008 0.00000 0.00410 0.00413 1.99680 D93 -0.02529 0.00001 0.00000 0.00798 0.00797 -0.01732 D94 -0.54378 0.00033 0.00000 -0.00526 -0.00533 -0.54911 D95 1.64954 0.00039 0.00000 -0.00088 -0.00098 1.64856 D96 -2.57443 0.00019 0.00000 -0.00409 -0.00416 -2.57859 Item Value Threshold Converged? Maximum Force 0.004724 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.032755 0.001800 NO RMS Displacement 0.007155 0.001200 NO Predicted change in Energy= 1.632980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808759 0.085618 0.032569 2 8 0 -0.309645 -0.417307 0.727034 3 6 0 -0.984891 0.719635 1.331761 4 6 0 0.796765 1.483469 0.083973 5 1 0 1.162084 -0.605480 -0.707291 6 1 0 -2.028212 0.715405 0.992283 7 1 0 -0.825401 0.685279 2.417423 8 1 0 1.113248 2.224105 -0.626660 9 8 0 -0.343609 1.910055 0.801975 10 6 0 2.451087 -0.597912 1.274868 11 6 0 2.377739 2.115293 1.351774 12 6 0 2.034060 0.010737 2.448897 13 1 0 1.579513 -0.569517 3.246861 14 6 0 1.999739 1.417749 2.492263 15 1 0 1.522221 1.926580 3.324144 16 6 0 3.522372 0.041170 0.425421 17 1 0 3.460674 -0.309762 -0.621498 18 1 0 4.506415 -0.316686 0.797760 19 6 0 3.489552 1.582482 0.478079 20 1 0 3.428504 2.001466 -0.543329 21 1 0 4.451048 1.955037 0.892168 22 1 0 2.317919 -1.669343 1.134882 23 1 0 2.206088 3.189560 1.287714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409270 0.000000 3 C 2.303705 1.454060 0.000000 4 C 1.398847 2.291423 2.305367 0.000000 5 H 1.072310 2.063658 3.243943 2.263463 0.000000 6 H 3.060407 2.075300 1.097170 3.065199 3.848543 7 H 2.952558 2.083054 1.097852 2.951867 3.921734 8 H 2.258411 3.291530 3.240529 1.074105 2.831155 9 O 2.290962 2.328816 1.452245 1.413491 3.297410 10 C 2.169738 2.820351 3.680368 2.913273 2.364433 11 C 2.884715 3.745183 3.640816 2.122735 3.622178 12 C 2.710279 2.939555 3.296148 3.048394 3.331905 13 H 3.369709 3.153032 3.450462 3.851144 3.976287 14 C 3.040247 3.437545 3.277521 2.692829 3.877147 15 H 3.838312 3.948990 3.422268 3.349828 4.774254 16 C 2.742263 3.871114 4.647277 3.102539 2.696693 17 H 2.759852 4.005672 4.963660 3.287822 2.319121 18 H 3.797371 4.817630 5.613694 4.184681 3.678740 19 C 3.102536 4.300585 4.636153 2.723275 3.407255 20 H 3.296240 4.630124 4.963578 2.754611 3.458282 21 H 4.183289 5.321606 5.591860 3.772180 4.464505 22 H 2.563698 2.939052 4.080996 3.654934 2.421025 23 H 3.627998 4.433144 4.035445 2.519114 4.412745 6 7 8 9 10 6 H 0.000000 7 H 1.865123 0.000000 8 H 3.842645 3.923363 0.000000 9 O 2.073956 2.083715 2.064475 0.000000 10 C 4.676406 3.699646 3.656420 3.784687 0.000000 11 C 4.636952 3.666149 2.350527 2.783907 2.715286 12 C 4.372681 2.938114 3.899480 3.460213 1.386618 13 H 4.444078 2.836564 4.798530 3.977958 2.156201 14 C 4.355183 2.919509 3.341221 2.930993 2.397635 15 H 4.417024 2.806118 3.983043 3.137345 3.381624 16 C 5.620046 4.825565 3.417010 4.310491 1.509185 17 H 5.812325 5.347484 3.454116 4.628869 2.167603 18 H 6.618490 5.661758 4.471932 5.336772 2.128637 19 C 5.609095 4.815064 2.697952 3.860743 2.543109 20 H 5.812728 5.347346 2.327429 4.005875 3.319331 21 H 6.597540 5.637340 3.676975 4.795717 3.265557 22 H 4.959457 4.131539 4.439955 4.472880 1.088712 23 H 4.913046 4.091160 2.406497 2.893792 3.795410 11 12 13 14 15 11 C 0.000000 12 C 2.398114 0.000000 13 H 3.381823 1.086303 0.000000 14 C 1.389304 1.408098 2.166849 0.000000 15 H 2.158186 2.167600 2.497950 1.085799 0.000000 16 C 2.543678 2.512062 3.479679 2.912939 3.994743 17 H 3.308692 3.400775 4.309343 3.848913 4.932232 18 H 3.279133 2.990987 3.824758 3.487553 4.507802 19 C 1.511078 2.910836 3.993183 2.510701 3.476907 20 H 2.169903 3.854983 4.939055 3.405424 4.312409 21 H 2.129679 3.470669 4.490398 2.976223 3.807013 22 H 3.791318 2.151716 2.493054 3.387308 4.284468 23 H 1.089779 3.388636 4.285034 2.152402 2.491955 16 17 18 19 20 16 C 0.000000 17 H 1.105893 0.000000 18 H 1.111323 1.762928 0.000000 19 C 1.542561 2.188719 2.177854 0.000000 20 H 2.188618 2.312774 2.886909 1.105688 0.000000 21 H 2.177884 2.898507 2.274359 1.111190 1.763066 22 H 2.209049 2.497843 2.594773 3.518307 4.186243 23 H 3.519732 4.179034 4.222004 2.210314 2.501716 21 22 23 21 H 0.000000 22 H 4.212516 0.000000 23 H 2.592363 4.862592 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 -0.623874 -0.685563 -0.969558 2 8 0 -1.743066 -1.167511 -0.261617 3 6 0 -2.406043 -0.015058 0.327113 4 6 0 -0.624113 0.713002 -0.941496 5 1 0 -0.279775 -1.391830 -1.699374 6 1 0 -3.450967 -0.016281 -0.007425 7 1 0 -2.241680 -0.032609 1.412449 8 1 0 -0.304925 1.439016 -1.665875 9 8 0 -1.757507 1.160980 -0.225474 10 6 0 1.018659 -1.361889 0.276408 11 6 0 0.968023 1.352738 0.308242 12 6 0 0.612247 -0.730280 1.442001 13 1 0 0.156737 -1.293334 2.251653 14 6 0 0.589720 0.677496 1.461976 15 1 0 0.120370 1.204096 2.287423 16 6 0 2.091118 -0.746004 -0.588552 17 1 0 2.021554 -1.113839 -1.629156 18 1 0 3.073941 -1.105763 -0.214825 19 6 0 2.071242 0.796192 -0.561541 20 1 0 2.008790 1.198560 -1.589523 21 1 0 3.037733 1.167602 -0.158188 22 1 0 0.876008 -2.434363 0.154985 23 1 0 0.804921 2.427176 0.227009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529196 1.0803110 0.9931626 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0706212537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Endo\EndoMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004110 -0.000036 0.001773 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.614956032030E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9998 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 -0.000623197 0.001078013 -0.000491580 2 8 0.000018930 0.000004517 0.000061323 3 6 -0.000000450 -0.000058757 -0.000003766 4 6 -0.001038078 -0.001054117 -0.000929823 5 1 -0.000018893 0.000003087 0.000035139 6 1 -0.000004789 -0.000003396 0.000012819 7 1 0.000013920 0.000005145 -0.000006182 8 1 -0.000078936 -0.000038586 0.000122513 9 8 0.000267064 -0.000050101 -0.000094719 10 6 0.000414799 0.000114935 0.001062838 11 6 0.000993252 -0.000136798 0.001551231 12 6 0.000294279 -0.001187742 -0.000521406 13 1 -0.000069440 -0.000004597 -0.000037186 14 6 0.000357323 0.001376328 -0.000665976 15 1 -0.000077086 0.000002796 -0.000032583 16 6 -0.000073976 0.000035713 -0.000092030 17 1 0.000066477 -0.000017811 0.000001101 18 1 -0.000013485 0.000005092 0.000026907 19 6 -0.000285146 -0.000002867 0.000010892 20 1 0.000036644 0.000023453 0.000028503 21 1 -0.000033879 0.000001244 0.000037136 22 1 -0.000048294 0.000008780 -0.000012038 23 1 -0.000097039 -0.000104332 -0.000063115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551231 RMS 0.000451559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049621 RMS 0.000163398 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07728 0.00100 0.00240 0.00442 0.00500 Eigenvalues --- 0.00677 0.00971 0.01044 0.01207 0.01605 Eigenvalues --- 0.01658 0.01713 0.01984 0.02088 0.02215 Eigenvalues --- 0.02497 0.02525 0.02871 0.03023 0.03095 Eigenvalues --- 0.03220 0.03460 0.04039 0.04333 0.05163 Eigenvalues --- 0.05287 0.05645 0.05659 0.05789 0.06181 Eigenvalues --- 0.07045 0.07630 0.08511 0.08888 0.09169 Eigenvalues --- 0.10239 0.10357 0.10483 0.12092 0.18679 Eigenvalues --- 0.22388 0.22624 0.22808 0.23482 0.23896 Eigenvalues --- 0.25118 0.25217 0.25559 0.26403 0.26589 Eigenvalues --- 0.26758 0.27594 0.28124 0.29835 0.30134 Eigenvalues --- 0.30540 0.32315 0.33247 0.35993 0.42022 Eigenvalues --- 0.52543 0.53110 0.59656 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 R21 1 0.58498 0.50969 -0.15672 0.13935 0.13780 D35 R2 D10 D65 R17 1 0.12881 -0.12580 -0.12541 0.11885 -0.11799 RFO step: Lambda0=3.268735228D-05 Lambda=-2.14944450D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288921 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 0.00003 0.00000 0.00108 0.00108 2.66421 R2 2.64344 -0.00067 0.00000 0.00093 0.00092 2.64435 R3 2.02637 -0.00001 0.00000 0.00055 0.00055 2.02693 R4 4.10021 0.00072 0.00000 -0.02046 -0.02048 4.07973 R5 2.74777 -0.00015 0.00000 -0.00058 -0.00059 2.74719 R6 2.07335 0.00000 0.00000 -0.00002 -0.00002 2.07333 R7 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R8 2.74435 -0.00006 0.00000 0.00027 0.00027 2.74462 R9 2.02976 -0.00010 0.00000 -0.00040 -0.00040 2.02936 R10 2.67111 -0.00021 0.00000 -0.00088 -0.00088 2.67023 R11 4.01139 0.00105 0.00000 0.00318 0.00319 4.01457 R12 4.38250 0.00009 0.00000 0.00997 0.00999 4.39249 R13 4.39820 0.00010 0.00000 0.01065 0.01065 4.40886 R14 2.62033 -0.00067 0.00000 0.00144 0.00145 2.62177 R15 2.85195 -0.00006 0.00000 0.00049 0.00048 2.85242 R16 2.05737 0.00000 0.00000 0.00024 0.00024 2.05761 R17 2.62540 -0.00091 0.00000 0.00011 0.00011 2.62552 R18 2.85552 -0.00025 0.00000 -0.00071 -0.00071 2.85481 R19 2.05938 -0.00008 0.00000 -0.00031 -0.00031 2.05908 R20 2.05281 0.00000 0.00000 -0.00020 -0.00020 2.05262 R21 2.66092 0.00088 0.00000 -0.00016 -0.00015 2.66077 R22 2.05186 0.00001 0.00000 0.00004 0.00004 2.05190 R23 2.08983 0.00004 0.00000 -0.00024 -0.00025 2.08959 R24 2.10010 0.00000 0.00000 -0.00001 -0.00001 2.10009 R25 2.91502 -0.00009 0.00000 0.00008 0.00008 2.91510 R26 2.08945 0.00004 0.00000 -0.00021 -0.00021 2.08924 R27 2.09984 -0.00002 0.00000 0.00011 0.00011 2.09996 A1 1.90890 0.00006 0.00000 -0.00077 -0.00078 1.90813 A2 1.95142 -0.00005 0.00000 -0.00146 -0.00149 1.94993 A3 1.77841 -0.00005 0.00000 -0.00029 -0.00029 1.77812 A4 2.30799 0.00001 0.00000 -0.00359 -0.00364 2.30435 A5 1.87576 0.00003 0.00000 0.00149 0.00149 1.87725 A6 1.51337 -0.00005 0.00000 0.00934 0.00936 1.52274 A7 1.86967 -0.00003 0.00000 0.00016 0.00016 1.86983 A8 1.88588 0.00005 0.00000 0.00012 0.00012 1.88600 A9 1.89583 0.00002 0.00000 0.00040 0.00041 1.89623 A10 1.85892 -0.00015 0.00000 -0.00017 -0.00017 1.85875 A11 2.03085 0.00000 0.00000 -0.00006 -0.00006 2.03079 A12 1.88619 0.00005 0.00000 0.00002 0.00002 1.88622 A13 1.89891 0.00001 0.00000 -0.00033 -0.00033 1.89858 A14 2.29456 0.00006 0.00000 -0.00055 -0.00055 2.29400 A15 1.90410 0.00007 0.00000 0.00019 0.00019 1.90429 A16 1.88914 -0.00002 0.00000 -0.00129 -0.00130 1.88784 A17 1.94517 -0.00007 0.00000 -0.00036 -0.00036 1.94481 A18 1.54125 -0.00003 0.00000 0.00325 0.00326 1.54450 A19 1.77998 -0.00005 0.00000 -0.00094 -0.00094 1.77905 A20 1.79146 0.00003 0.00000 -0.00683 -0.00685 1.78461 A21 1.77569 0.00001 0.00000 -0.00300 -0.00301 1.77268 A22 1.86939 0.00005 0.00000 0.00033 0.00033 1.86972 A23 1.68993 0.00010 0.00000 0.00567 0.00568 1.69561 A24 1.65252 -0.00009 0.00000 0.00358 0.00358 1.65610 A25 1.71512 -0.00004 0.00000 -0.00233 -0.00233 1.71279 A26 2.09921 0.00001 0.00000 -0.00195 -0.00197 2.09724 A27 2.09909 -0.00001 0.00000 -0.00095 -0.00095 2.09814 A28 2.01661 0.00001 0.00000 0.00013 0.00013 2.01674 A29 1.70944 0.00008 0.00000 0.00053 0.00054 1.70998 A30 1.66867 -0.00015 0.00000 -0.00044 -0.00044 1.66823 A31 1.71226 -0.00002 0.00000 -0.00099 -0.00099 1.71127 A32 2.09185 0.00008 0.00000 -0.00035 -0.00036 2.09149 A33 2.09478 -0.00004 0.00000 0.00009 0.00010 2.09488 A34 2.01472 0.00000 0.00000 0.00063 0.00063 2.01535 A35 2.10985 0.00001 0.00000 0.00004 0.00004 2.10989 A36 2.06237 -0.00007 0.00000 -0.00120 -0.00120 2.06117 A37 2.09546 0.00005 0.00000 0.00076 0.00076 2.09622 A38 2.05984 -0.00003 0.00000 -0.00070 -0.00070 2.05914 A39 2.10983 0.00000 0.00000 0.00016 0.00017 2.10999 A40 2.09737 0.00002 0.00000 0.00028 0.00029 2.09766 A41 1.93784 0.00004 0.00000 0.00054 0.00053 1.93837 A42 1.87927 -0.00002 0.00000 -0.00015 -0.00015 1.87913 A43 1.97013 -0.00003 0.00000 -0.00092 -0.00092 1.96921 A44 1.83837 0.00000 0.00000 0.00006 0.00006 1.83843 A45 1.92645 -0.00001 0.00000 0.00070 0.00070 1.92715 A46 1.90620 0.00002 0.00000 -0.00020 -0.00020 1.90600 A47 1.70195 0.00009 0.00000 -0.00147 -0.00148 1.70048 A48 1.96894 0.00007 0.00000 -0.00051 -0.00051 1.96843 A49 1.93894 0.00005 0.00000 0.00031 0.00031 1.93925 A50 1.87860 -0.00010 0.00000 -0.00025 -0.00025 1.87836 A51 1.92652 -0.00009 0.00000 0.00081 0.00082 1.92734 A52 1.90637 0.00003 0.00000 -0.00030 -0.00030 1.90607 A53 1.83897 0.00004 0.00000 -0.00008 -0.00008 1.83890 A54 1.69536 0.00012 0.00000 -0.00090 -0.00090 1.69447 D1 -0.08531 -0.00001 0.00000 -0.00320 -0.00320 -0.08851 D2 -2.79501 -0.00006 0.00000 0.00788 0.00789 -2.78711 D3 1.89627 0.00003 0.00000 -0.00195 -0.00195 1.89431 D4 -2.54878 -0.00007 0.00000 0.00421 0.00421 -2.54458 D5 -0.01234 0.00001 0.00000 0.00272 0.00272 -0.00962 D6 1.91121 -0.00003 0.00000 0.00109 0.00109 1.91230 D7 0.04017 -0.00002 0.00000 -0.00896 -0.00895 0.03122 D8 2.57662 0.00006 0.00000 -0.01045 -0.01044 2.56618 D9 -1.78302 0.00002 0.00000 -0.01208 -0.01207 -1.79509 D10 1.81696 -0.00005 0.00000 0.00417 0.00417 1.82113 D11 -1.92978 0.00003 0.00000 0.00268 0.00269 -1.92710 D12 -0.00624 -0.00001 0.00000 0.00105 0.00106 -0.00518 D13 -2.51259 0.00011 0.00000 -0.00041 -0.00042 -2.51301 D14 1.19160 0.00003 0.00000 0.01286 0.01283 1.20443 D15 -0.74107 0.00003 0.00000 0.00296 0.00294 -0.73813 D16 -1.00145 -0.00006 0.00000 -0.00087 -0.00086 -1.00232 D17 -3.11825 -0.00007 0.00000 -0.00051 -0.00052 -3.11877 D18 1.12840 -0.00006 0.00000 -0.00099 -0.00099 1.12740 D19 1.00465 0.00000 0.00000 -0.00129 -0.00129 1.00336 D20 -1.11215 -0.00001 0.00000 -0.00094 -0.00095 -1.11310 D21 3.13450 0.00000 0.00000 -0.00142 -0.00142 3.13308 D22 -2.94929 -0.00001 0.00000 -0.00127 -0.00126 -2.95054 D23 1.21710 -0.00001 0.00000 -0.00092 -0.00092 1.21619 D24 -0.81944 0.00000 0.00000 -0.00140 -0.00139 -0.82082 D25 2.16982 -0.00001 0.00000 0.00243 0.00243 2.17224 D26 -1.89578 0.00003 0.00000 0.00270 0.00270 -1.89308 D27 0.14689 -0.00002 0.00000 0.00243 0.00243 0.14932 D28 -0.15417 0.00002 0.00000 -0.00084 -0.00084 -0.15501 D29 -2.17689 0.00001 0.00000 -0.00090 -0.00090 -2.17779 D30 1.88645 -0.00003 0.00000 -0.00062 -0.00062 1.88583 D31 -1.24108 -0.00003 0.00000 -0.00343 -0.00342 -1.24449 D32 2.51628 -0.00015 0.00000 -0.00205 -0.00204 2.51423 D33 0.73227 -0.00008 0.00000 -0.00231 -0.00231 0.72996 D34 0.10499 -0.00001 0.00000 -0.00113 -0.00113 0.10385 D35 2.77084 0.00009 0.00000 -0.00242 -0.00242 2.76842 D36 -1.89057 0.00002 0.00000 0.00069 0.00070 -1.88987 D37 -0.99462 -0.00002 0.00000 -0.00041 -0.00041 -0.99502 D38 1.12155 0.00004 0.00000 -0.00076 -0.00077 1.12078 D39 -3.12420 0.00000 0.00000 -0.00039 -0.00040 -3.12459 D40 2.95931 -0.00007 0.00000 -0.00085 -0.00084 2.95847 D41 -1.20771 0.00000 0.00000 -0.00120 -0.00120 -1.20891 D42 0.82973 -0.00004 0.00000 -0.00083 -0.00083 0.82890 D43 1.01195 0.00002 0.00000 -0.00113 -0.00113 1.01083 D44 3.12812 0.00008 0.00000 -0.00149 -0.00149 3.12663 D45 -1.11763 0.00004 0.00000 -0.00112 -0.00112 -1.11874 D46 0.45739 0.00008 0.00000 -0.00700 -0.00701 0.45038 D47 -0.43389 -0.00007 0.00000 0.00434 0.00433 -0.42956 D48 1.82117 -0.00002 0.00000 -0.00223 -0.00223 1.81894 D49 -1.13224 0.00001 0.00000 0.00010 0.00010 -1.13214 D50 -2.72538 -0.00007 0.00000 0.00504 0.00503 -2.72035 D51 0.60439 -0.00004 0.00000 0.00737 0.00736 0.61175 D52 0.01051 -0.00004 0.00000 -0.00278 -0.00278 0.00773 D53 -2.94290 0.00000 0.00000 -0.00045 -0.00045 -2.94335 D54 -0.98595 0.00007 0.00000 0.00021 0.00021 -0.98574 D55 -2.98997 0.00006 0.00000 -0.00006 -0.00006 -2.99003 D56 1.18789 0.00006 0.00000 0.00086 0.00086 1.18875 D57 -2.74373 0.00000 0.00000 -0.00826 -0.00825 -2.75198 D58 1.53543 -0.00001 0.00000 -0.00853 -0.00853 1.52691 D59 -0.56989 0.00000 0.00000 -0.00761 -0.00761 -0.57749 D60 0.78527 -0.00003 0.00000 -0.00058 -0.00058 0.78469 D61 -1.21876 -0.00003 0.00000 -0.00085 -0.00085 -1.21961 D62 2.95911 -0.00003 0.00000 0.00007 0.00007 2.95918 D63 1.14318 -0.00008 0.00000 -0.00342 -0.00342 1.13976 D64 -1.80661 -0.00002 0.00000 -0.00200 -0.00200 -1.80861 D65 -0.62271 0.00003 0.00000 -0.00314 -0.00314 -0.62584 D66 2.71070 0.00009 0.00000 -0.00172 -0.00172 2.70898 D67 2.96155 -0.00007 0.00000 -0.00423 -0.00423 2.95732 D68 0.01176 -0.00001 0.00000 -0.00281 -0.00281 0.00896 D69 -1.19131 -0.00003 0.00000 0.00223 0.00223 -1.18908 D70 0.98258 -0.00006 0.00000 0.00316 0.00316 0.98574 D71 2.98752 -0.00005 0.00000 0.00309 0.00309 2.99061 D72 0.59768 -0.00001 0.00000 0.00251 0.00251 0.60019 D73 2.77158 -0.00004 0.00000 0.00344 0.00344 2.77502 D74 -1.50667 -0.00003 0.00000 0.00337 0.00337 -1.50329 D75 -2.96711 0.00007 0.00000 0.00344 0.00344 -2.96367 D76 -0.79322 0.00004 0.00000 0.00437 0.00437 -0.78885 D77 1.21173 0.00005 0.00000 0.00430 0.00430 1.21603 D78 0.00732 0.00000 0.00000 -0.00202 -0.00202 0.00530 D79 2.95852 -0.00006 0.00000 -0.00344 -0.00344 2.95508 D80 -2.94770 0.00004 0.00000 0.00037 0.00037 -2.94732 D81 0.00351 -0.00002 0.00000 -0.00105 -0.00105 0.00246 D82 0.56074 0.00006 0.00000 -0.00192 -0.00190 0.55884 D83 2.59012 0.00006 0.00000 -0.00179 -0.00177 2.58834 D84 -1.63761 0.00008 0.00000 -0.00163 -0.00162 -1.63923 D85 -0.01584 0.00004 0.00000 0.00277 0.00277 -0.01306 D86 -2.19651 -0.00001 0.00000 0.00212 0.00212 -2.19439 D87 2.07255 -0.00003 0.00000 0.00193 0.00193 2.07448 D88 2.16421 0.00006 0.00000 0.00333 0.00333 2.16754 D89 -0.01646 0.00001 0.00000 0.00268 0.00268 -0.01378 D90 -2.03058 -0.00001 0.00000 0.00249 0.00248 -2.02810 D91 -2.10572 0.00006 0.00000 0.00368 0.00369 -2.10203 D92 1.99680 0.00001 0.00000 0.00303 0.00303 1.99983 D93 -0.01732 0.00000 0.00000 0.00284 0.00284 -0.01448 D94 -0.54911 -0.00016 0.00000 -0.00367 -0.00367 -0.55278 D95 1.64856 -0.00009 0.00000 -0.00350 -0.00350 1.64505 D96 -2.57859 -0.00008 0.00000 -0.00349 -0.00349 -2.58207 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.015973 0.001800 NO RMS Displacement 0.002890 0.001200 NO Predicted change in Energy= 5.583469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811799 0.083963 0.033160 2 8 0 -0.307420 -0.419334 0.727201 3 6 0 -0.982268 0.716937 1.332888 4 6 0 0.797260 1.482332 0.082973 5 1 0 1.159108 -0.604484 -0.712424 6 1 0 -2.026171 0.712087 0.995253 7 1 0 -0.820920 0.683269 2.418301 8 1 0 1.110389 2.222157 -0.629664 9 8 0 -0.342479 1.907742 0.801770 10 6 0 2.444764 -0.594913 1.271470 11 6 0 2.378719 2.116346 1.351899 12 6 0 2.032890 0.012621 2.448796 13 1 0 1.578660 -0.567939 3.246576 14 6 0 2.001294 1.419586 2.493128 15 1 0 1.525142 1.929052 3.325429 16 6 0 3.520800 0.041627 0.425679 17 1 0 3.462903 -0.309387 -0.621293 18 1 0 4.502599 -0.317880 0.802312 19 6 0 3.490366 1.583010 0.478963 20 1 0 3.431512 2.003329 -0.541902 21 1 0 4.451923 1.953541 0.894884 22 1 0 2.309466 -1.666174 1.131231 23 1 0 2.205689 3.190143 1.286443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409842 0.000000 3 C 2.304046 1.453749 0.000000 4 C 1.399332 2.291655 2.305394 0.000000 5 H 1.072603 2.063372 3.242676 2.262387 0.000000 6 H 3.061738 2.075107 1.097158 3.065501 3.846495 7 H 2.951921 2.083082 1.097856 2.951400 3.921767 8 H 2.258399 3.290706 3.239833 1.073891 2.828272 9 O 2.291132 2.328534 1.452389 1.413027 3.295273 10 C 2.158903 2.810974 3.670051 2.905469 2.364072 11 C 2.885289 3.746367 3.640734 2.124420 3.626541 12 C 2.707665 2.937265 3.291275 3.046958 3.337307 13 H 3.367357 3.150656 3.445498 3.850011 3.981336 14 C 3.041419 3.439519 3.277426 2.694900 3.883516 15 H 3.840865 3.952719 3.424405 3.353043 4.780904 16 C 2.737617 3.867644 4.642919 3.100121 2.700060 17 H 2.758874 4.005729 4.963035 3.288146 2.324405 18 H 3.791448 4.811676 5.606793 4.181836 3.681779 19 C 3.101710 4.300487 4.635055 2.723925 3.411642 20 H 3.298114 4.632444 4.964988 2.757026 3.463176 21 H 4.181912 5.320714 5.590302 3.773301 4.468731 22 H 2.551812 2.926764 4.068832 3.646739 2.418588 23 H 3.627947 4.433598 4.035093 2.519649 4.414747 6 7 8 9 10 6 H 0.000000 7 H 1.865081 0.000000 8 H 3.841703 3.922782 0.000000 9 O 2.074089 2.083605 2.063659 0.000000 10 C 4.666242 3.689669 3.651131 3.775265 0.000000 11 C 4.637047 3.664507 2.355090 2.784075 2.713256 12 C 4.367840 2.931711 3.899997 3.456379 1.387383 13 H 4.438663 2.830114 4.798870 3.974524 2.156828 14 C 4.354844 2.917645 3.345096 2.931256 2.397357 15 H 4.418433 2.806931 3.987568 3.139636 3.381546 16 C 5.616300 4.820039 3.417388 4.306826 1.509437 17 H 5.812622 5.345618 3.455880 4.628358 2.168106 18 H 6.612330 5.652749 4.473190 5.331807 2.128742 19 C 5.608676 4.812250 2.702195 3.860098 2.542578 20 H 5.815192 5.346825 2.333067 4.007193 3.318562 21 H 6.596741 5.633583 3.682696 4.795524 3.265750 22 H 4.946956 4.120163 4.433695 4.462536 1.088840 23 H 4.912656 4.089728 2.410009 2.893547 3.792629 11 12 13 14 15 11 C 0.000000 12 C 2.397591 0.000000 13 H 3.381610 1.086199 0.000000 14 C 1.389363 1.408018 2.167154 0.000000 15 H 2.158355 2.167718 2.498809 1.085818 0.000000 16 C 2.542969 2.511517 3.478640 2.912390 3.994193 17 H 3.309550 3.402068 4.310177 3.850359 4.933776 18 H 3.276945 2.986570 3.819211 3.483414 4.503340 19 C 1.510703 2.910429 3.992603 2.510160 3.476237 20 H 2.169707 3.855300 4.939337 3.405538 4.312310 21 H 2.129211 3.468938 4.488202 2.974067 3.804497 22 H 3.789584 2.151934 2.492966 3.386982 4.284311 23 H 1.089616 3.387857 4.284678 2.152380 2.492180 16 17 18 19 20 16 C 0.000000 17 H 1.105763 0.000000 18 H 1.111318 1.762864 0.000000 19 C 1.542604 2.189174 2.177740 0.000000 20 H 2.189169 2.314291 2.888278 1.105576 0.000000 21 H 2.177742 2.897895 2.273871 1.111249 1.762972 22 H 2.209461 2.498525 2.595364 3.518121 4.186121 23 H 3.519032 4.179325 4.220948 2.210271 2.500803 21 22 23 21 H 0.000000 22 H 4.212875 0.000000 23 H 2.593853 4.859905 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 -0.622627 -0.690096 -0.965804 2 8 0 -1.743871 -1.166493 -0.256218 3 6 0 -2.403831 -0.010419 0.328019 4 6 0 -0.622135 0.709093 -0.945834 5 1 0 -0.286095 -1.397961 -1.698028 6 1 0 -3.449286 -0.011320 -0.004814 7 1 0 -2.237802 -0.022648 1.413179 8 1 0 -0.304511 1.430162 -1.675502 9 8 0 -1.753952 1.161886 -0.231260 10 6 0 1.008803 -1.359806 0.279501 11 6 0 0.971830 1.353102 0.302240 12 6 0 0.608862 -0.722934 1.445379 13 1 0 0.152228 -1.281461 2.257390 14 6 0 0.592364 0.684914 1.459763 15 1 0 0.125506 1.217073 2.283080 16 6 0 2.087570 -0.752980 -0.584458 17 1 0 2.021093 -1.125608 -1.623419 18 1 0 3.067251 -1.114837 -0.204572 19 6 0 2.073699 0.789426 -0.564003 20 1 0 2.014549 1.188479 -1.593351 21 1 0 3.041047 1.158453 -0.160357 22 1 0 0.861525 -2.432308 0.162795 23 1 0 0.809871 2.427045 0.214609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532996 1.0816098 0.9944817 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1536546684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Endo\EndoMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002407 0.000082 0.001023 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.614692393339E-02 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 0.9998 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 0.000293427 -0.000200517 0.000208022 2 8 -0.000114114 -0.000017027 0.000027256 3 6 -0.000004489 -0.000030838 0.000006683 4 6 -0.000118141 0.000187343 -0.000051481 5 1 -0.000026601 -0.000012323 -0.000054330 6 1 -0.000000631 -0.000001381 0.000002124 7 1 0.000001263 0.000003541 -0.000001358 8 1 0.000010817 0.000016459 0.000027928 9 8 0.000033410 -0.000008126 -0.000037010 10 6 -0.000235508 0.000005611 -0.000285889 11 6 0.000099076 0.000050495 0.000048263 12 6 -0.000097318 0.000217260 0.000137255 13 1 0.000022532 -0.000000078 0.000008176 14 6 -0.000034674 -0.000163965 -0.000026561 15 1 0.000016851 0.000000592 0.000007781 16 6 0.000088743 0.000031192 -0.000019273 17 1 0.000029423 0.000006860 -0.000014767 18 1 0.000006767 0.000004988 -0.000005343 19 6 -0.000011473 -0.000020996 0.000019338 20 1 0.000001456 -0.000010935 -0.000013484 21 1 0.000004657 0.000000045 -0.000010930 22 1 0.000046208 -0.000042953 0.000038341 23 1 -0.000011678 -0.000015249 -0.000010741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293427 RMS 0.000086714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165560 RMS 0.000028626 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07727 0.00088 0.00172 0.00243 0.00491 Eigenvalues --- 0.00707 0.00947 0.01043 0.01207 0.01609 Eigenvalues --- 0.01641 0.01709 0.01992 0.02097 0.02212 Eigenvalues --- 0.02495 0.02538 0.02862 0.03022 0.03098 Eigenvalues --- 0.03202 0.03454 0.04038 0.04338 0.05164 Eigenvalues --- 0.05286 0.05640 0.05655 0.05773 0.06169 Eigenvalues --- 0.07042 0.07635 0.08511 0.08887 0.09167 Eigenvalues --- 0.10241 0.10356 0.10482 0.12088 0.18675 Eigenvalues --- 0.22386 0.22620 0.22807 0.23483 0.23896 Eigenvalues --- 0.25118 0.25214 0.25557 0.26403 0.26588 Eigenvalues --- 0.26757 0.27593 0.28124 0.29835 0.30126 Eigenvalues --- 0.30539 0.32302 0.33245 0.36022 0.42029 Eigenvalues --- 0.52528 0.53107 0.59667 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 R21 1 0.56687 0.52924 -0.15401 0.14437 0.13732 D35 R2 D10 D65 R17 1 0.12601 -0.12596 -0.12265 0.11768 -0.11581 RFO step: Lambda0=3.041598804D-07 Lambda=-1.50186401D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584837 RMS(Int)= 0.00003768 Iteration 2 RMS(Cart)= 0.00002966 RMS(Int)= 0.00002490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66421 0.00009 0.00000 0.00334 0.00335 2.66756 R2 2.64435 0.00014 0.00000 0.00003 0.00001 2.64437 R3 2.02693 0.00004 0.00000 0.00124 0.00125 2.02817 R4 4.07973 -0.00017 0.00000 -0.03531 -0.03535 4.04439 R5 2.74719 0.00000 0.00000 -0.00144 -0.00145 2.74574 R6 2.07333 0.00000 0.00000 -0.00002 -0.00002 2.07331 R7 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R8 2.74462 0.00004 0.00000 0.00124 0.00122 2.74584 R9 2.02936 0.00000 0.00000 -0.00130 -0.00130 2.02806 R10 2.67023 -0.00004 0.00000 -0.00303 -0.00302 2.66721 R11 4.01457 0.00001 0.00000 0.03452 0.03450 4.04907 R12 4.39249 0.00001 0.00000 0.01482 0.01484 4.40733 R13 4.40886 0.00002 0.00000 -0.00127 -0.00125 4.40761 R14 2.62177 0.00016 0.00000 0.00188 0.00189 2.62366 R15 2.85242 0.00008 0.00000 0.00133 0.00131 2.85373 R16 2.05761 0.00003 0.00000 0.00073 0.00073 2.05834 R17 2.62552 0.00002 0.00000 -0.00205 -0.00204 2.62348 R18 2.85481 0.00001 0.00000 -0.00114 -0.00115 2.85367 R19 2.05908 -0.00001 0.00000 -0.00086 -0.00086 2.05822 R20 2.05262 0.00000 0.00000 -0.00036 -0.00036 2.05226 R21 2.66077 -0.00014 0.00000 -0.00004 -0.00001 2.66076 R22 2.05190 0.00000 0.00000 0.00039 0.00039 2.05229 R23 2.08959 0.00000 0.00000 -0.00019 -0.00019 2.08940 R24 2.10009 0.00000 0.00000 0.00001 0.00001 2.10009 R25 2.91510 -0.00001 0.00000 -0.00011 -0.00010 2.91500 R26 2.08924 0.00001 0.00000 0.00015 0.00016 2.08940 R27 2.09996 0.00000 0.00000 0.00016 0.00016 2.10011 A1 1.90813 -0.00002 0.00000 -0.00212 -0.00215 1.90598 A2 1.94993 0.00002 0.00000 -0.00333 -0.00341 1.94651 A3 1.77812 0.00002 0.00000 0.00094 0.00096 1.77908 A4 2.30435 -0.00001 0.00000 -0.00521 -0.00535 2.29901 A5 1.87725 0.00001 0.00000 0.00569 0.00568 1.88292 A6 1.52274 0.00001 0.00000 0.01244 0.01249 1.53523 A7 1.86983 -0.00002 0.00000 0.00005 0.00006 1.86989 A8 1.88600 -0.00001 0.00000 0.00018 0.00019 1.88619 A9 1.89623 0.00000 0.00000 0.00121 0.00122 1.89745 A10 1.85875 0.00002 0.00000 -0.00007 -0.00009 1.85866 A11 2.03079 0.00000 0.00000 -0.00004 -0.00004 2.03075 A12 1.88622 -0.00001 0.00000 -0.00003 -0.00003 1.88619 A13 1.89858 -0.00001 0.00000 -0.00125 -0.00125 1.89733 A14 2.29400 0.00001 0.00000 0.00566 0.00556 2.29956 A15 1.90429 -0.00001 0.00000 0.00201 0.00199 1.90628 A16 1.88784 -0.00003 0.00000 -0.00565 -0.00567 1.88218 A17 1.94481 0.00001 0.00000 0.00215 0.00208 1.94689 A18 1.54450 0.00001 0.00000 -0.01034 -0.01029 1.53421 A19 1.77905 0.00002 0.00000 -0.00041 -0.00040 1.77865 A20 1.78461 0.00000 0.00000 -0.00777 -0.00782 1.77679 A21 1.77268 0.00000 0.00000 0.00532 0.00528 1.77795 A22 1.86972 0.00002 0.00000 0.00013 0.00013 1.86986 A23 1.69561 -0.00001 0.00000 0.00759 0.00762 1.70323 A24 1.65610 0.00003 0.00000 0.00722 0.00721 1.66331 A25 1.71279 0.00001 0.00000 -0.00137 -0.00137 1.71142 A26 2.09724 -0.00002 0.00000 -0.00320 -0.00327 2.09397 A27 2.09814 0.00001 0.00000 -0.00158 -0.00160 2.09653 A28 2.01674 0.00000 0.00000 -0.00063 -0.00065 2.01609 A29 1.70998 -0.00002 0.00000 -0.00760 -0.00757 1.70241 A30 1.66823 0.00000 0.00000 -0.00565 -0.00565 1.66257 A31 1.71127 0.00000 0.00000 -0.00004 -0.00004 1.71123 A32 2.09149 0.00001 0.00000 0.00274 0.00268 2.09417 A33 2.09488 0.00000 0.00000 0.00197 0.00195 2.09683 A34 2.01535 0.00000 0.00000 0.00100 0.00098 2.01633 A35 2.10989 0.00000 0.00000 0.00006 0.00005 2.10995 A36 2.06117 0.00000 0.00000 -0.00114 -0.00113 2.06004 A37 2.09622 0.00001 0.00000 0.00076 0.00076 2.09698 A38 2.05914 0.00003 0.00000 0.00097 0.00098 2.06012 A39 2.10999 -0.00001 0.00000 0.00000 -0.00001 2.10998 A40 2.09766 -0.00002 0.00000 -0.00073 -0.00073 2.09692 A41 1.93837 -0.00001 0.00000 0.00095 0.00095 1.93932 A42 1.87913 0.00003 0.00000 -0.00069 -0.00070 1.87843 A43 1.96921 -0.00003 0.00000 -0.00045 -0.00045 1.96876 A44 1.83843 -0.00001 0.00000 0.00014 0.00015 1.83858 A45 1.92715 0.00003 0.00000 0.00032 0.00032 1.92747 A46 1.90600 -0.00002 0.00000 -0.00028 -0.00028 1.90572 A47 1.70048 -0.00002 0.00000 -0.00417 -0.00417 1.69631 A48 1.96843 0.00002 0.00000 0.00034 0.00034 1.96876 A49 1.93925 0.00000 0.00000 0.00010 0.00009 1.93934 A50 1.87836 -0.00001 0.00000 0.00015 0.00014 1.87850 A51 1.92734 -0.00001 0.00000 0.00018 0.00018 1.92752 A52 1.90607 -0.00001 0.00000 -0.00043 -0.00043 1.90564 A53 1.83890 0.00001 0.00000 -0.00039 -0.00039 1.83851 A54 1.69447 0.00000 0.00000 0.00178 0.00178 1.69625 D1 -0.08851 -0.00001 0.00000 -0.00846 -0.00845 -0.09697 D2 -2.78711 0.00002 0.00000 0.01091 0.01092 -2.77619 D3 1.89431 0.00000 0.00000 -0.00241 -0.00243 1.89188 D4 -2.54458 0.00000 0.00000 -0.00954 -0.00960 -2.55418 D5 -0.00962 0.00001 0.00000 0.01015 0.01015 0.00053 D6 1.91230 0.00002 0.00000 0.00787 0.00786 1.92016 D7 0.03122 -0.00003 0.00000 -0.03332 -0.03332 -0.00210 D8 2.56618 -0.00002 0.00000 -0.01363 -0.01357 2.55261 D9 -1.79509 -0.00002 0.00000 -0.01591 -0.01586 -1.81095 D10 1.82113 -0.00002 0.00000 -0.01242 -0.01247 1.80866 D11 -1.92710 -0.00001 0.00000 0.00728 0.00728 -1.91982 D12 -0.00518 0.00000 0.00000 0.00499 0.00499 -0.00019 D13 -2.51301 -0.00004 0.00000 -0.00130 -0.00130 -2.51431 D14 1.20443 0.00000 0.00000 0.02263 0.02255 1.22698 D15 -0.73813 -0.00002 0.00000 0.00454 0.00454 -0.73358 D16 -1.00232 0.00000 0.00000 -0.00410 -0.00410 -1.00642 D17 -3.11877 0.00002 0.00000 -0.00360 -0.00362 -3.12239 D18 1.12740 0.00001 0.00000 -0.00419 -0.00420 1.12321 D19 1.00336 -0.00001 0.00000 -0.00389 -0.00391 0.99945 D20 -1.11310 0.00001 0.00000 -0.00339 -0.00343 -1.11653 D21 3.13308 0.00000 0.00000 -0.00398 -0.00401 3.12907 D22 -2.95054 -0.00002 0.00000 -0.00330 -0.00327 -2.95381 D23 1.21619 -0.00001 0.00000 -0.00280 -0.00280 1.21339 D24 -0.82082 -0.00001 0.00000 -0.00340 -0.00337 -0.82419 D25 2.17224 0.00001 0.00000 0.00356 0.00356 2.17581 D26 -1.89308 0.00000 0.00000 0.00444 0.00444 -1.88864 D27 0.14932 0.00001 0.00000 0.00355 0.00355 0.15287 D28 -0.15501 0.00000 0.00000 0.00246 0.00246 -0.15255 D29 -2.17779 0.00000 0.00000 0.00230 0.00230 -2.17549 D30 1.88583 0.00000 0.00000 0.00321 0.00321 1.88904 D31 -1.24449 0.00003 0.00000 0.01884 0.01891 -1.22558 D32 2.51423 0.00002 0.00000 -0.00120 -0.00119 2.51304 D33 0.72996 0.00000 0.00000 0.00322 0.00320 0.73317 D34 0.10385 -0.00001 0.00000 -0.00773 -0.00774 0.09611 D35 2.76842 0.00000 0.00000 0.00908 0.00906 2.77748 D36 -1.88987 0.00002 0.00000 -0.00195 -0.00193 -1.89180 D37 -0.99502 0.00000 0.00000 -0.00406 -0.00405 -0.99907 D38 1.12078 0.00001 0.00000 -0.00402 -0.00398 1.11680 D39 -3.12459 0.00000 0.00000 -0.00417 -0.00416 -3.12875 D40 2.95847 -0.00001 0.00000 -0.00425 -0.00427 2.95420 D41 -1.20891 0.00000 0.00000 -0.00420 -0.00421 -1.21312 D42 0.82890 0.00000 0.00000 -0.00436 -0.00438 0.82452 D43 1.01083 -0.00002 0.00000 -0.00418 -0.00417 1.00665 D44 3.12663 -0.00001 0.00000 -0.00413 -0.00411 3.12252 D45 -1.11874 -0.00001 0.00000 -0.00429 -0.00428 -1.12302 D46 0.45038 -0.00001 0.00000 -0.01108 -0.01109 0.43929 D47 -0.42956 0.00001 0.00000 -0.00919 -0.00918 -0.43874 D48 1.81894 -0.00001 0.00000 -0.00594 -0.00593 1.81302 D49 -1.13214 -0.00003 0.00000 -0.00415 -0.00414 -1.13628 D50 -2.72035 0.00002 0.00000 0.00648 0.00647 -2.71388 D51 0.61175 0.00000 0.00000 0.00827 0.00825 0.62001 D52 0.00773 -0.00001 0.00000 -0.00867 -0.00866 -0.00093 D53 -2.94335 -0.00004 0.00000 -0.00688 -0.00688 -2.95023 D54 -0.98574 0.00000 0.00000 -0.00054 -0.00052 -0.98626 D55 -2.99003 0.00000 0.00000 -0.00081 -0.00080 -2.99083 D56 1.18875 0.00001 0.00000 0.00029 0.00029 1.18905 D57 -2.75198 -0.00001 0.00000 -0.01320 -0.01318 -2.76516 D58 1.52691 -0.00001 0.00000 -0.01347 -0.01346 1.51345 D59 -0.57749 0.00000 0.00000 -0.01238 -0.01236 -0.58986 D60 0.78469 0.00002 0.00000 0.00146 0.00146 0.78615 D61 -1.21961 0.00002 0.00000 0.00118 0.00118 -1.21842 D62 2.95918 0.00003 0.00000 0.00228 0.00228 2.96146 D63 1.13976 0.00000 0.00000 -0.00411 -0.00411 1.13564 D64 -1.80861 -0.00001 0.00000 -0.00539 -0.00540 -1.81400 D65 -0.62584 0.00001 0.00000 0.00651 0.00653 -0.61932 D66 2.70898 0.00000 0.00000 0.00523 0.00524 2.71422 D67 2.95732 -0.00001 0.00000 -0.00838 -0.00839 2.94893 D68 0.00896 -0.00002 0.00000 -0.00967 -0.00967 -0.00071 D69 -1.18908 0.00000 0.00000 0.00102 0.00101 -1.18807 D70 0.98574 0.00000 0.00000 0.00159 0.00158 0.98732 D71 2.99061 0.00000 0.00000 0.00125 0.00124 2.99186 D72 0.60019 -0.00002 0.00000 -0.01073 -0.01074 0.58946 D73 2.77502 -0.00001 0.00000 -0.01016 -0.01017 2.76485 D74 -1.50329 -0.00001 0.00000 -0.01049 -0.01050 -1.51380 D75 -2.96367 0.00000 0.00000 0.00373 0.00373 -2.95994 D76 -0.78885 0.00000 0.00000 0.00430 0.00430 -0.78455 D77 1.21603 0.00000 0.00000 0.00397 0.00396 1.21999 D78 0.00530 0.00000 0.00000 -0.00573 -0.00573 -0.00043 D79 2.95508 0.00001 0.00000 -0.00437 -0.00438 2.95071 D80 -2.94732 -0.00003 0.00000 -0.00388 -0.00388 -2.95121 D81 0.00246 -0.00001 0.00000 -0.00253 -0.00253 -0.00007 D82 0.55884 -0.00004 0.00000 -0.00353 -0.00349 0.55534 D83 2.58834 -0.00001 0.00000 -0.00379 -0.00377 2.58458 D84 -1.63923 -0.00002 0.00000 -0.00389 -0.00385 -1.64308 D85 -0.01306 0.00002 0.00000 0.01321 0.01321 0.00015 D86 -2.19439 0.00002 0.00000 0.01269 0.01270 -2.18169 D87 2.07448 0.00002 0.00000 0.01332 0.01332 2.08780 D88 2.16754 0.00001 0.00000 0.01438 0.01437 2.18192 D89 -0.01378 0.00001 0.00000 0.01386 0.01386 0.00008 D90 -2.02810 0.00001 0.00000 0.01449 0.01448 -2.01362 D91 -2.10203 0.00001 0.00000 0.01457 0.01457 -2.08746 D92 1.99983 0.00000 0.00000 0.01405 0.01406 2.01389 D93 -0.01448 0.00001 0.00000 0.01467 0.01467 0.00019 D94 -0.55278 -0.00001 0.00000 -0.00417 -0.00420 -0.55698 D95 1.64505 0.00001 0.00000 -0.00352 -0.00355 1.64150 D96 -2.58207 0.00000 0.00000 -0.00417 -0.00419 -2.58626 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.023594 0.001800 NO RMS Displacement 0.005849 0.001200 NO Predicted change in Energy=-7.432345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816206 0.081427 0.035043 2 8 0 -0.305763 -0.425034 0.725936 3 6 0 -0.982239 0.708516 1.333059 4 6 0 0.792398 1.479809 0.080995 5 1 0 1.156494 -0.602798 -0.718571 6 1 0 -2.026323 0.702158 0.996041 7 1 0 -0.820256 0.675429 2.418396 8 1 0 1.109727 2.223587 -0.624598 9 8 0 -0.344732 1.901728 0.802832 10 6 0 2.433600 -0.589155 1.265816 11 6 0 2.389451 2.121974 1.356966 12 6 0 2.028754 0.017533 2.447187 13 1 0 1.572567 -0.562484 3.243987 14 6 0 2.005604 1.424564 2.494337 15 1 0 1.531405 1.934606 3.327666 16 6 0 3.518663 0.042394 0.426601 17 1 0 3.468163 -0.309612 -0.620315 18 1 0 4.495992 -0.320113 0.811895 19 6 0 3.493471 1.583872 0.478346 20 1 0 3.430278 2.003484 -0.542643 21 1 0 4.458982 1.951365 0.887978 22 1 0 2.296981 -1.660816 1.126929 23 1 0 2.216603 3.195196 1.289187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411612 0.000000 3 C 2.304884 1.452981 0.000000 4 C 1.399339 2.291360 2.304755 0.000000 5 H 1.073263 2.063103 3.240819 2.260337 0.000000 6 H 3.064114 2.074571 1.097147 3.063860 3.843583 7 H 2.951477 2.083301 1.097857 2.951461 3.921985 8 H 2.260560 3.292832 3.241016 1.073203 2.828334 9 O 2.291457 2.328358 1.453036 1.411428 3.292567 10 C 2.140198 2.796876 3.654645 2.894470 2.359869 11 C 2.895931 3.761599 3.656054 2.142675 3.640388 12 C 2.700518 2.934031 3.284025 3.043960 3.341807 13 H 3.359170 3.144455 3.434257 3.845015 3.984546 14 C 3.044144 3.448285 3.284585 2.701691 3.892809 15 H 3.845406 3.963847 3.435136 3.360631 4.790721 16 C 2.730955 3.864495 4.639343 3.101310 2.703245 17 H 2.759581 4.008520 4.965716 3.294478 2.332258 18 H 3.782269 4.803670 5.598277 4.182169 3.684357 19 C 3.101872 4.304786 4.639911 2.732126 3.416958 20 H 3.295664 4.633033 4.966439 2.760720 3.463200 21 H 4.182582 5.326943 5.599077 3.783837 4.473386 22 H 2.533835 2.908991 4.050865 3.636106 2.413707 23 H 3.637244 4.448105 4.051925 2.535870 4.424893 6 7 8 9 10 6 H 0.000000 7 H 1.865049 0.000000 8 H 3.843959 3.921918 0.000000 9 O 2.074619 2.083262 2.063152 0.000000 10 C 4.650933 3.676301 3.638382 3.760051 0.000000 11 C 4.652440 3.677138 2.361062 2.798451 2.713020 12 C 4.360984 2.924126 3.891934 3.447830 1.388383 13 H 4.427707 2.817735 4.789818 3.963283 2.157602 14 C 4.361559 2.924458 3.341973 2.934783 2.397395 15 H 4.428637 2.818263 3.985186 3.145752 3.381500 16 C 5.613057 4.816035 3.415494 4.304009 1.510131 17 H 5.815983 5.347393 3.461119 4.631797 2.169322 18 H 6.604509 5.642202 4.472216 5.326281 2.128823 19 C 5.613693 4.816358 2.703324 3.864987 2.542731 20 H 5.816828 5.347759 2.332407 4.008910 3.314464 21 H 6.605405 5.642743 3.685038 4.804725 3.270959 22 H 4.928664 4.104034 4.423348 4.446955 1.089226 23 H 4.929867 4.104492 2.414905 2.910332 3.790639 11 12 13 14 15 11 C 0.000000 12 C 2.397365 0.000000 13 H 3.381488 1.086009 0.000000 14 C 1.388283 1.408011 2.167454 0.000000 15 H 2.157546 2.167433 2.498830 1.086023 0.000000 16 C 2.542706 2.510621 3.477187 2.911232 3.993223 17 H 3.314495 3.404188 4.311619 3.853245 4.937013 18 H 3.270842 2.979169 3.810541 3.475131 4.494623 19 C 1.510096 2.911212 3.993180 2.510647 3.477261 20 H 2.169303 3.853227 4.936988 3.404128 4.311584 21 H 2.128854 3.475176 4.494620 2.979425 3.810914 22 H 3.790906 2.152181 2.492598 3.387370 4.284438 23 H 1.089163 3.387299 4.284412 2.152219 2.492786 16 17 18 19 20 16 C 0.000000 17 H 1.105663 0.000000 18 H 1.111321 1.762886 0.000000 19 C 1.542552 2.189287 2.177490 0.000000 20 H 2.189320 2.314710 2.893030 1.105661 0.000000 21 H 2.177439 2.892868 2.273053 1.111333 1.762846 22 H 2.209952 2.500056 2.594683 3.518558 4.183172 23 H 3.518462 4.182856 4.216731 2.210027 2.499757 21 22 23 21 H 0.000000 22 H 4.216539 0.000000 23 H 2.595448 4.859387 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 -0.622541 -0.700417 -0.955082 2 8 0 -1.749574 -1.163987 -0.242659 3 6 0 -2.403920 0.000848 0.328431 4 6 0 -0.622537 0.698922 -0.956583 5 1 0 -0.297452 -1.415497 -1.686432 6 1 0 -3.449563 0.000838 -0.003779 7 1 0 -2.237327 0.001832 1.413574 8 1 0 -0.296087 1.412836 -1.688377 9 8 0 -1.748921 1.164370 -0.244723 10 6 0 0.989183 -1.356308 0.290952 11 6 0 0.991208 1.356711 0.290091 12 6 0 0.600285 -0.703106 1.452715 13 1 0 0.138198 -1.247920 2.270680 14 6 0 0.601099 0.704905 1.452113 15 1 0 0.139564 1.250909 2.269615 16 6 0 2.080716 -0.772141 -0.573803 17 1 0 2.019277 -1.158536 -1.607929 18 1 0 3.053624 -1.137957 -0.180528 19 6 0 2.081778 0.770410 -0.574373 20 1 0 2.020787 1.156173 -1.608758 21 1 0 3.055299 1.135096 -0.181535 22 1 0 0.833844 -2.429582 0.189143 23 1 0 0.836165 2.429803 0.186604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536353 1.0814229 0.9942898 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1450314095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Endo\EndoMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006413 -0.000006 0.002748 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615343184410E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 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 0.000085886 -0.000260234 0.000090194 2 8 -0.000013930 -0.000025270 0.000010038 3 6 0.000008102 -0.000007593 0.000025172 4 6 0.000116304 0.000273691 0.000128530 5 1 0.000066297 -0.000007024 -0.000014176 6 1 -0.000000378 -0.000000151 -0.000004988 7 1 -0.000004572 -0.000000670 0.000006600 8 1 0.000068222 0.000005011 0.000006389 9 8 -0.000005135 0.000022121 0.000000865 10 6 -0.000098038 -0.000053225 -0.000303053 11 6 -0.000112181 0.000036868 -0.000332968 12 6 -0.000124638 0.000296808 0.000176711 13 1 0.000025735 0.000002139 0.000012367 14 6 -0.000107141 -0.000296300 0.000133547 15 1 0.000018007 -0.000001631 0.000008106 16 6 0.000040523 -0.000016611 0.000009179 17 1 -0.000030062 0.000015128 0.000009871 18 1 0.000008893 -0.000013052 -0.000024813 19 6 0.000023823 0.000024859 0.000027102 20 1 -0.000037497 -0.000018839 0.000008121 21 1 0.000001596 0.000022410 -0.000019079 22 1 0.000028055 -0.000025281 0.000018671 23 1 0.000042130 0.000026844 0.000027613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332968 RMS 0.000100424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226235 RMS 0.000038168 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07034 0.00087 0.00186 0.00243 0.00491 Eigenvalues --- 0.00711 0.00940 0.01043 0.01208 0.01582 Eigenvalues --- 0.01636 0.01707 0.01992 0.02101 0.02210 Eigenvalues --- 0.02495 0.02538 0.02861 0.03021 0.03097 Eigenvalues --- 0.03200 0.03453 0.04037 0.04335 0.05163 Eigenvalues --- 0.05285 0.05627 0.05654 0.05758 0.06135 Eigenvalues --- 0.07039 0.07633 0.08510 0.08887 0.09165 Eigenvalues --- 0.10242 0.10354 0.10482 0.12086 0.18675 Eigenvalues --- 0.22385 0.22619 0.22806 0.23482 0.23896 Eigenvalues --- 0.25118 0.25212 0.25557 0.26403 0.26590 Eigenvalues --- 0.26756 0.27593 0.28123 0.29835 0.30124 Eigenvalues --- 0.30538 0.32301 0.33243 0.36071 0.42041 Eigenvalues --- 0.52527 0.53107 0.59686 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 R21 1 0.55686 0.54539 -0.14784 0.14709 0.13264 R2 D35 D10 D2 D65 1 -0.12286 0.12055 -0.11746 -0.11709 0.11664 RFO step: Lambda0=1.272732713D-06 Lambda=-1.68080036D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066934 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66756 0.00001 0.00000 -0.00032 -0.00032 2.66724 R2 2.64437 0.00019 0.00000 -0.00003 -0.00003 2.64433 R3 2.02817 0.00003 0.00000 -0.00006 -0.00006 2.02812 R4 4.04439 -0.00016 0.00000 0.00397 0.00397 4.04835 R5 2.74574 0.00004 0.00000 0.00017 0.00017 2.74591 R6 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 R7 2.07465 0.00001 0.00000 0.00000 0.00000 2.07465 R8 2.74584 0.00005 0.00000 0.00004 0.00004 2.74588 R9 2.02806 0.00001 0.00000 0.00008 0.00008 2.02814 R10 2.66721 0.00000 0.00000 0.00010 0.00010 2.66732 R11 4.04907 -0.00018 0.00000 -0.00138 -0.00138 4.04769 R12 4.40733 -0.00003 0.00000 -0.00509 -0.00509 4.40224 R13 4.40761 -0.00005 0.00000 -0.00417 -0.00417 4.40344 R14 2.62366 0.00023 0.00000 -0.00015 -0.00015 2.62351 R15 2.85373 0.00004 0.00000 -0.00006 -0.00006 2.85367 R16 2.05834 0.00002 0.00000 -0.00001 -0.00001 2.05833 R17 2.62348 0.00021 0.00000 0.00009 0.00009 2.62356 R18 2.85367 0.00001 0.00000 0.00003 0.00003 2.85369 R19 2.05822 0.00002 0.00000 0.00011 0.00011 2.05833 R20 2.05226 0.00000 0.00000 0.00002 0.00002 2.05228 R21 2.66076 -0.00019 0.00000 -0.00006 -0.00006 2.66070 R22 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05226 R23 2.08940 -0.00002 0.00000 0.00005 0.00005 2.08945 R24 2.10009 0.00000 0.00000 -0.00005 -0.00005 2.10004 R25 2.91500 0.00004 0.00000 0.00002 0.00002 2.91503 R26 2.08940 -0.00003 0.00000 0.00003 0.00003 2.08943 R27 2.10011 0.00000 0.00000 -0.00006 -0.00006 2.10005 A1 1.90598 -0.00001 0.00000 0.00025 0.00025 1.90623 A2 1.94651 0.00002 0.00000 0.00076 0.00076 1.94727 A3 1.77908 0.00000 0.00000 -0.00030 -0.00030 1.77878 A4 2.29901 -0.00001 0.00000 0.00056 0.00056 2.29957 A5 1.88292 -0.00001 0.00000 -0.00047 -0.00047 1.88246 A6 1.53523 0.00001 0.00000 -0.00195 -0.00195 1.53328 A7 1.86989 -0.00001 0.00000 -0.00012 -0.00012 1.86977 A8 1.88619 -0.00002 0.00000 -0.00006 -0.00006 1.88613 A9 1.89745 0.00000 0.00000 -0.00006 -0.00006 1.89739 A10 1.85866 0.00004 0.00000 0.00006 0.00006 1.85873 A11 2.03075 0.00000 0.00000 0.00003 0.00003 2.03078 A12 1.88619 -0.00001 0.00000 -0.00006 -0.00006 1.88613 A13 1.89733 0.00000 0.00000 0.00009 0.00009 1.89742 A14 2.29956 -0.00001 0.00000 -0.00019 -0.00019 2.29938 A15 1.90628 -0.00001 0.00000 -0.00010 -0.00010 1.90618 A16 1.88218 0.00000 0.00000 0.00045 0.00045 1.88262 A17 1.94689 0.00002 0.00000 0.00031 0.00031 1.94720 A18 1.53421 0.00000 0.00000 -0.00053 -0.00053 1.53368 A19 1.77865 0.00000 0.00000 0.00009 0.00009 1.77874 A20 1.77679 -0.00001 0.00000 0.00181 0.00181 1.77859 A21 1.77795 0.00000 0.00000 0.00056 0.00056 1.77852 A22 1.86986 -0.00001 0.00000 -0.00009 -0.00009 1.86977 A23 1.70323 -0.00002 0.00000 -0.00099 -0.00099 1.70224 A24 1.66331 0.00002 0.00000 -0.00106 -0.00106 1.66225 A25 1.71142 0.00001 0.00000 0.00083 0.00083 1.71225 A26 2.09397 -0.00001 0.00000 0.00053 0.00053 2.09451 A27 2.09653 0.00000 0.00000 0.00005 0.00005 2.09658 A28 2.01609 0.00000 0.00000 -0.00006 -0.00006 2.01603 A29 1.70241 -0.00003 0.00000 -0.00002 -0.00002 1.70239 A30 1.66257 0.00003 0.00000 -0.00008 -0.00008 1.66249 A31 1.71123 0.00001 0.00000 0.00087 0.00087 1.71210 A32 2.09417 0.00000 0.00000 0.00020 0.00020 2.09437 A33 2.09683 0.00000 0.00000 -0.00025 -0.00025 2.09658 A34 2.01633 0.00000 0.00000 -0.00026 -0.00026 2.01606 A35 2.10995 0.00000 0.00000 -0.00002 -0.00002 2.10992 A36 2.06004 0.00000 0.00000 0.00022 0.00022 2.06026 A37 2.09698 0.00000 0.00000 -0.00005 -0.00005 2.09692 A38 2.06012 0.00002 0.00000 0.00010 0.00010 2.06022 A39 2.10998 0.00000 0.00000 -0.00005 -0.00005 2.10994 A40 2.09692 -0.00001 0.00000 0.00003 0.00003 2.09695 A41 1.93932 -0.00001 0.00000 -0.00031 -0.00031 1.93900 A42 1.87843 0.00001 0.00000 0.00025 0.00025 1.87868 A43 1.96876 0.00000 0.00000 0.00014 0.00014 1.96890 A44 1.83858 -0.00001 0.00000 -0.00003 -0.00003 1.83855 A45 1.92747 0.00001 0.00000 -0.00028 -0.00028 1.92719 A46 1.90572 0.00000 0.00000 0.00025 0.00025 1.90597 A47 1.69631 -0.00001 0.00000 0.00096 0.00096 1.69727 A48 1.96876 0.00000 0.00000 0.00011 0.00011 1.96888 A49 1.93934 -0.00001 0.00000 -0.00030 -0.00030 1.93903 A50 1.87850 0.00001 0.00000 0.00015 0.00016 1.87866 A51 1.92752 0.00001 0.00000 -0.00029 -0.00029 1.92723 A52 1.90564 0.00000 0.00000 0.00032 0.00032 1.90596 A53 1.83851 -0.00001 0.00000 0.00003 0.00003 1.83854 A54 1.69625 -0.00002 0.00000 0.00067 0.00067 1.69692 D1 -0.09697 0.00000 0.00000 0.00060 0.00060 -0.09637 D2 -2.77619 0.00000 0.00000 -0.00207 -0.00207 -2.77826 D3 1.89188 -0.00001 0.00000 0.00002 0.00002 1.89191 D4 -2.55418 -0.00001 0.00000 -0.00087 -0.00087 -2.55504 D5 0.00053 0.00000 0.00000 -0.00071 -0.00071 -0.00018 D6 1.92016 -0.00001 0.00000 -0.00044 -0.00044 1.91972 D7 -0.00210 0.00000 0.00000 0.00257 0.00257 0.00047 D8 2.55261 0.00001 0.00000 0.00273 0.00273 2.55534 D9 -1.81095 0.00001 0.00000 0.00301 0.00301 -1.80794 D10 1.80866 0.00000 0.00000 -0.00041 -0.00041 1.80825 D11 -1.91982 0.00001 0.00000 -0.00025 -0.00025 -1.92007 D12 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 D13 -2.51431 -0.00001 0.00000 0.00043 0.00043 -2.51388 D14 1.22698 -0.00002 0.00000 -0.00295 -0.00295 1.22403 D15 -0.73358 -0.00001 0.00000 -0.00063 -0.00064 -0.73422 D16 -1.00642 0.00001 0.00000 0.00004 0.00004 -1.00638 D17 -3.12239 0.00002 0.00000 -0.00009 -0.00009 -3.12249 D18 1.12321 0.00001 0.00000 0.00004 0.00004 1.12325 D19 0.99945 0.00000 0.00000 0.00000 0.00000 0.99945 D20 -1.11653 0.00001 0.00000 -0.00013 -0.00013 -1.11666 D21 3.12907 0.00000 0.00000 0.00001 0.00001 3.12908 D22 -2.95381 -0.00001 0.00000 -0.00031 -0.00031 -2.95412 D23 1.21339 0.00000 0.00000 -0.00044 -0.00044 1.21295 D24 -0.82419 -0.00001 0.00000 -0.00031 -0.00030 -0.82450 D25 2.17581 0.00000 0.00000 -0.00033 -0.00033 2.17548 D26 -1.88864 -0.00001 0.00000 -0.00037 -0.00037 -1.88901 D27 0.15287 0.00001 0.00000 -0.00026 -0.00026 0.15261 D28 -0.15255 -0.00001 0.00000 -0.00017 -0.00017 -0.15271 D29 -2.17549 0.00000 0.00000 -0.00010 -0.00010 -2.17558 D30 1.88904 0.00001 0.00000 -0.00016 -0.00016 1.88888 D31 -1.22558 0.00001 0.00000 0.00055 0.00055 -1.22503 D32 2.51304 0.00001 0.00000 0.00050 0.00050 2.51354 D33 0.73317 0.00001 0.00000 0.00060 0.00060 0.73377 D34 0.09611 0.00000 0.00000 0.00054 0.00054 0.09665 D35 2.77748 0.00000 0.00000 0.00051 0.00051 2.77799 D36 -1.89180 0.00001 0.00000 0.00003 0.00003 -1.89177 D37 -0.99907 -0.00001 0.00000 -0.00012 -0.00012 -0.99919 D38 1.11680 -0.00001 0.00000 0.00007 0.00007 1.11687 D39 -3.12875 0.00000 0.00000 -0.00007 -0.00007 -3.12881 D40 2.95420 0.00000 0.00000 0.00019 0.00019 2.95439 D41 -1.21312 0.00000 0.00000 0.00037 0.00037 -1.21274 D42 0.82452 0.00000 0.00000 0.00024 0.00024 0.82476 D43 1.00665 -0.00002 0.00000 -0.00002 -0.00002 1.00663 D44 3.12252 -0.00002 0.00000 0.00016 0.00016 3.12269 D45 -1.12302 -0.00002 0.00000 0.00003 0.00003 -1.12299 D46 0.43929 -0.00002 0.00000 0.00134 0.00134 0.44063 D47 -0.43874 0.00001 0.00000 -0.00094 -0.00094 -0.43968 D48 1.81302 0.00001 0.00000 0.00094 0.00094 1.81395 D49 -1.13628 -0.00001 0.00000 0.00009 0.00009 -1.13619 D50 -2.71388 0.00001 0.00000 -0.00079 -0.00079 -2.71468 D51 0.62001 -0.00001 0.00000 -0.00164 -0.00164 0.61836 D52 -0.00093 0.00001 0.00000 0.00056 0.00056 -0.00037 D53 -2.95023 -0.00001 0.00000 -0.00029 -0.00029 -2.95051 D54 -0.98626 -0.00001 0.00000 0.00052 0.00052 -0.98574 D55 -2.99083 0.00000 0.00000 0.00059 0.00059 -2.99025 D56 1.18905 -0.00001 0.00000 0.00002 0.00002 1.18906 D57 -2.76516 0.00001 0.00000 0.00222 0.00222 -2.76294 D58 1.51345 0.00001 0.00000 0.00228 0.00228 1.51573 D59 -0.58986 0.00001 0.00000 0.00171 0.00172 -0.58814 D60 0.78615 0.00001 0.00000 0.00091 0.00091 0.78706 D61 -1.21842 0.00002 0.00000 0.00097 0.00097 -1.21746 D62 2.96146 0.00002 0.00000 0.00040 0.00040 2.96186 D63 1.13564 0.00002 0.00000 0.00064 0.00064 1.13629 D64 -1.81400 0.00000 0.00000 0.00015 0.00015 -1.81385 D65 -0.61932 0.00000 0.00000 0.00070 0.00070 -0.61861 D66 2.71422 -0.00002 0.00000 0.00021 0.00021 2.71443 D67 2.94893 0.00002 0.00000 0.00160 0.00160 2.95053 D68 -0.00071 0.00000 0.00000 0.00111 0.00111 0.00039 D69 -1.18807 0.00001 0.00000 -0.00051 -0.00051 -1.18858 D70 0.98732 0.00001 0.00000 -0.00105 -0.00105 0.98627 D71 2.99186 0.00000 0.00000 -0.00108 -0.00108 2.99078 D72 0.58946 -0.00001 0.00000 -0.00053 -0.00053 0.58892 D73 2.76485 0.00000 0.00000 -0.00107 -0.00107 2.76377 D74 -1.51380 -0.00001 0.00000 -0.00111 -0.00111 -1.51490 D75 -2.95994 -0.00002 0.00000 -0.00139 -0.00139 -2.96133 D76 -0.78455 -0.00002 0.00000 -0.00193 -0.00193 -0.78649 D77 1.21999 -0.00003 0.00000 -0.00197 -0.00197 1.21802 D78 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D79 2.95071 0.00002 0.00000 0.00091 0.00091 2.95161 D80 -2.95121 -0.00002 0.00000 -0.00042 -0.00042 -2.95163 D81 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D82 0.55534 -0.00002 0.00000 0.00027 0.00027 0.55562 D83 2.58458 -0.00001 0.00000 0.00039 0.00039 2.58497 D84 -1.64308 -0.00002 0.00000 0.00053 0.00053 -1.64254 D85 0.00015 0.00000 0.00000 -0.00064 -0.00064 -0.00049 D86 -2.18169 0.00001 0.00000 -0.00010 -0.00010 -2.18178 D87 2.08780 0.00001 0.00000 -0.00016 -0.00016 2.08764 D88 2.18192 -0.00001 0.00000 -0.00117 -0.00117 2.18075 D89 0.00008 0.00000 0.00000 -0.00062 -0.00062 -0.00054 D90 -2.01362 0.00000 0.00000 -0.00068 -0.00068 -2.01430 D91 -2.08746 -0.00002 0.00000 -0.00122 -0.00122 -2.08868 D92 2.01389 -0.00001 0.00000 -0.00067 -0.00067 2.01322 D93 0.00019 0.00000 0.00000 -0.00074 -0.00074 -0.00055 D94 -0.55698 0.00002 0.00000 0.00094 0.00094 -0.55604 D95 1.64150 0.00002 0.00000 0.00064 0.00064 1.64214 D96 -2.58626 0.00002 0.00000 0.00089 0.00089 -2.58537 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003069 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-2.040223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815798 0.081803 0.034614 2 8 0 -0.305902 -0.424737 0.725544 3 6 0 -0.982298 0.708888 1.332834 4 6 0 0.792615 1.480158 0.081170 5 1 0 1.157862 -0.602688 -0.717912 6 1 0 -2.026341 0.702703 0.995676 7 1 0 -0.820428 0.675507 2.418180 8 1 0 1.110714 2.223986 -0.624089 9 8 0 -0.344655 1.902159 0.802846 10 6 0 2.434582 -0.589744 1.266685 11 6 0 2.389072 2.121745 1.356952 12 6 0 2.028563 0.017281 2.447385 13 1 0 1.572519 -0.562685 3.244315 14 6 0 2.004938 1.424283 2.494250 15 1 0 1.530593 1.934352 3.327464 16 6 0 3.518669 0.042230 0.426589 17 1 0 3.466859 -0.309621 -0.620341 18 1 0 4.496552 -0.320173 0.810500 19 6 0 3.493047 1.583718 0.478205 20 1 0 3.428982 2.002918 -0.542916 21 1 0 4.458577 1.951864 0.887113 22 1 0 2.298605 -1.661529 1.128160 23 1 0 2.217105 3.195212 1.289847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411445 0.000000 3 C 2.304726 1.453073 0.000000 4 C 1.399322 2.291415 2.304742 0.000000 5 H 1.073234 2.063453 3.241308 2.260572 0.000000 6 H 3.063807 2.074610 1.097151 3.063865 3.844422 7 H 2.951459 2.083337 1.097858 2.951438 3.922052 8 H 2.260490 3.293030 3.241260 1.073246 2.828624 9 O 2.291403 2.328502 1.453055 1.411483 3.293102 10 C 2.142297 2.798269 3.655939 2.895858 2.359831 11 C 2.895709 3.761134 3.655527 2.141945 3.639158 12 C 2.701190 2.934253 3.284178 3.044100 3.340896 13 H 3.360085 3.145107 3.434784 3.845379 3.984066 14 C 3.044029 3.447778 3.283938 2.701074 3.891546 15 H 3.845222 3.963332 3.434375 3.359960 4.789631 16 C 2.731432 3.864553 4.639441 3.101342 2.701705 17 H 2.758678 4.007291 4.964600 3.293480 2.329565 18 H 3.783059 4.804343 5.599071 4.182375 3.682758 19 C 3.101642 4.304310 4.639443 2.731427 3.415283 20 H 3.294383 4.631615 4.965113 2.759202 3.460895 21 H 4.182550 5.326781 5.598819 3.783032 4.471752 22 H 2.536488 2.911222 4.052789 3.637911 2.414627 23 H 3.637663 4.448374 4.052139 2.536037 4.424606 6 7 8 9 10 6 H 0.000000 7 H 1.865070 0.000000 8 H 3.844353 3.922052 0.000000 9 O 2.074595 2.083347 2.063447 0.000000 10 C 4.652279 3.677212 3.639331 3.761500 0.000000 11 C 4.651889 3.676778 2.359910 2.797948 2.713373 12 C 4.361137 2.924186 3.891779 3.448106 1.388302 13 H 4.428247 2.818122 4.789921 3.963808 2.157523 14 C 4.360919 2.923891 3.341137 2.934246 2.397460 15 H 4.427864 2.817585 3.984339 3.145042 3.381578 16 C 5.613130 4.816143 3.415001 4.304205 1.510098 17 H 5.814771 5.346393 3.459856 4.630883 2.169085 18 H 6.605203 5.643252 4.471542 5.326922 2.128966 19 C 5.613164 4.816058 2.701945 3.864551 2.542831 20 H 5.815357 5.346737 2.330199 4.007689 3.314421 21 H 6.605025 5.642796 3.683201 4.804229 3.271147 22 H 4.930752 4.105394 4.424782 4.448879 1.089221 23 H 4.930109 4.104711 2.414649 2.910631 3.791270 11 12 13 14 15 11 C 0.000000 12 C 2.397452 0.000000 13 H 3.381576 1.086018 0.000000 14 C 1.388329 1.407980 2.167400 0.000000 15 H 2.157550 2.167412 2.498773 1.086011 0.000000 16 C 2.542823 2.510906 3.477499 2.911472 3.993451 17 H 3.314039 3.403895 4.311395 3.852832 4.936569 18 H 3.271550 2.980643 3.812117 3.476533 4.496099 19 C 1.510109 2.911376 3.993350 2.510842 3.477420 20 H 2.169109 3.853028 4.936790 3.403983 4.311430 21 H 2.128957 3.475921 4.495408 2.980197 3.811655 22 H 3.791265 2.152134 2.492543 3.387429 4.284524 23 H 1.089224 3.387431 4.284533 2.152160 2.492579 16 17 18 19 20 16 C 0.000000 17 H 1.105688 0.000000 18 H 1.111296 1.762862 0.000000 19 C 1.542565 2.189115 2.177669 0.000000 20 H 2.189129 2.314145 2.892783 1.105677 0.000000 21 H 2.177663 2.893137 2.273646 1.111299 1.762855 22 H 2.209876 2.499946 2.594440 3.518631 4.183112 23 H 3.518605 4.182650 4.217058 2.209910 2.499846 21 22 23 21 H 0.000000 22 H 4.216657 0.000000 23 H 2.594669 4.860116 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 -0.622625 -0.699622 -0.956010 2 8 0 -1.749179 -1.164265 -0.243859 3 6 0 -2.403903 -0.000041 0.328277 4 6 0 -0.622566 0.699699 -0.955871 5 1 0 -0.295489 -1.414286 -1.686810 6 1 0 -3.449514 -0.000066 -0.004048 7 1 0 -2.237396 -0.000085 1.413435 8 1 0 -0.295658 1.414338 -1.686816 9 8 0 -1.749259 1.164237 -0.243796 10 6 0 0.990784 -1.356723 0.290813 11 6 0 0.990340 1.356649 0.291076 12 6 0 0.600483 -0.704207 1.452395 13 1 0 0.138786 -1.249764 2.270097 14 6 0 0.600243 0.703773 1.452556 15 1 0 0.138362 1.249009 2.270361 16 6 0 2.081080 -0.771057 -0.574430 17 1 0 2.018461 -1.156534 -1.608853 18 1 0 3.054697 -1.136716 -0.182843 19 6 0 2.081079 0.771508 -0.573983 20 1 0 2.019021 1.157612 -1.608195 21 1 0 3.054489 1.136929 -0.181649 22 1 0 0.836522 -2.430107 0.188578 23 1 0 0.835743 2.430008 0.189051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533450 1.0814223 0.9942841 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1403986993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Endo\EndoMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000390 0.000014 -0.000178 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615374247440E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 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 -0.000012680 -0.000020050 -0.000004478 2 8 0.000000300 0.000001501 0.000001205 3 6 0.000001309 -0.000000260 0.000003429 4 6 -0.000020510 0.000015832 -0.000014878 5 1 0.000017900 -0.000001890 0.000012169 6 1 0.000000169 0.000000161 -0.000001034 7 1 -0.000000892 0.000000034 0.000000151 8 1 0.000024960 0.000004592 0.000017925 9 8 0.000001655 -0.000000639 0.000004238 10 6 0.000018875 -0.000014915 -0.000021858 11 6 0.000014091 0.000012418 -0.000019323 12 6 -0.000014616 0.000022794 0.000016337 13 1 -0.000000155 0.000000409 0.000000815 14 6 -0.000013103 -0.000020697 0.000008872 15 1 -0.000001300 -0.000000649 0.000000378 16 6 0.000000668 0.000000196 0.000001843 17 1 -0.000005689 0.000003174 0.000001850 18 1 0.000000938 -0.000003101 -0.000004056 19 6 -0.000004505 -0.000000156 0.000003716 20 1 -0.000008815 -0.000004956 -0.000001358 21 1 0.000000062 0.000004591 -0.000003869 22 1 -0.000001136 0.000000772 -0.000002206 23 1 0.000002475 0.000000839 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024960 RMS 0.000009841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023039 RMS 0.000003513 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06984 0.00090 0.00203 0.00244 0.00485 Eigenvalues --- 0.00640 0.00934 0.01043 0.01210 0.01522 Eigenvalues --- 0.01633 0.01707 0.01993 0.02101 0.02208 Eigenvalues --- 0.02495 0.02541 0.02861 0.03020 0.03095 Eigenvalues --- 0.03188 0.03453 0.04037 0.04332 0.05164 Eigenvalues --- 0.05285 0.05605 0.05654 0.05741 0.06093 Eigenvalues --- 0.07036 0.07633 0.08510 0.08887 0.09166 Eigenvalues --- 0.10243 0.10354 0.10482 0.12087 0.18675 Eigenvalues --- 0.22385 0.22619 0.22806 0.23482 0.23896 Eigenvalues --- 0.25118 0.25213 0.25557 0.26403 0.26591 Eigenvalues --- 0.26756 0.27593 0.28123 0.29835 0.30123 Eigenvalues --- 0.30538 0.32301 0.33243 0.36099 0.42046 Eigenvalues --- 0.52527 0.53107 0.59700 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 R21 1 0.55689 0.54498 -0.14886 0.14694 0.13096 D35 R2 D10 D65 D2 1 0.12188 -0.12134 -0.11915 0.11772 -0.11729 RFO step: Lambda0=4.741194243D-11 Lambda=-5.70799196D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021305 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66724 R2 2.64433 0.00001 0.00000 0.00006 0.00006 2.64439 R3 2.02812 0.00000 0.00000 -0.00001 -0.00001 2.02811 R4 4.04835 0.00000 0.00000 -0.00031 -0.00031 4.04805 R5 2.74591 0.00000 0.00000 0.00000 0.00000 2.74590 R6 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R7 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R8 2.74588 0.00000 0.00000 0.00000 0.00000 2.74588 R9 2.02814 0.00000 0.00000 0.00000 0.00000 2.02814 R10 2.66732 0.00000 0.00000 -0.00002 -0.00002 2.66729 R11 4.04769 0.00000 0.00000 -0.00016 -0.00016 4.04753 R12 4.40224 0.00000 0.00000 -0.00064 -0.00064 4.40160 R13 4.40344 -0.00001 0.00000 -0.00174 -0.00174 4.40170 R14 2.62351 0.00002 0.00000 0.00006 0.00006 2.62357 R15 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R16 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R17 2.62356 0.00002 0.00000 0.00005 0.00005 2.62361 R18 2.85369 0.00000 0.00000 0.00000 0.00000 2.85370 R19 2.05833 0.00000 0.00000 0.00001 0.00001 2.05834 R20 2.05228 0.00000 0.00000 0.00000 0.00000 2.05227 R21 2.66070 -0.00001 0.00000 -0.00006 -0.00006 2.66064 R22 2.05226 0.00000 0.00000 0.00000 0.00000 2.05227 R23 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R24 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R25 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R26 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R27 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 A1 1.90623 0.00000 0.00000 -0.00002 -0.00002 1.90621 A2 1.94727 0.00000 0.00000 0.00006 0.00006 1.94733 A3 1.77878 0.00000 0.00000 0.00008 0.00008 1.77886 A4 2.29957 0.00000 0.00000 0.00001 0.00001 2.29958 A5 1.88246 0.00000 0.00000 0.00004 0.00004 1.88250 A6 1.53328 0.00000 0.00000 -0.00020 -0.00020 1.53308 A7 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A8 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88611 A9 1.89739 0.00000 0.00000 0.00001 0.00001 1.89740 A10 1.85873 0.00000 0.00000 0.00001 0.00001 1.85873 A11 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A12 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88612 A13 1.89742 0.00000 0.00000 0.00000 0.00000 1.89742 A14 2.29938 0.00000 0.00000 0.00009 0.00009 2.29947 A15 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A16 1.88262 0.00000 0.00000 -0.00003 -0.00003 1.88259 A17 1.94720 0.00000 0.00000 0.00008 0.00008 1.94728 A18 1.53368 -0.00001 0.00000 -0.00037 -0.00037 1.53331 A19 1.77874 0.00000 0.00000 0.00014 0.00014 1.77888 A20 1.77859 0.00000 0.00000 0.00033 0.00033 1.77892 A21 1.77852 0.00000 0.00000 0.00024 0.00024 1.77876 A22 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A23 1.70224 0.00000 0.00000 0.00002 0.00002 1.70225 A24 1.66225 0.00000 0.00000 0.00002 0.00002 1.66227 A25 1.71225 0.00000 0.00000 -0.00002 -0.00002 1.71223 A26 2.09451 0.00000 0.00000 -0.00001 -0.00001 2.09450 A27 2.09658 0.00000 0.00000 -0.00001 -0.00001 2.09657 A28 2.01603 0.00000 0.00000 0.00001 0.00001 2.01604 A29 1.70239 0.00000 0.00000 -0.00003 -0.00003 1.70237 A30 1.66249 0.00000 0.00000 -0.00014 -0.00014 1.66235 A31 1.71210 0.00000 0.00000 0.00015 0.00015 1.71225 A32 2.09437 0.00000 0.00000 0.00009 0.00009 2.09446 A33 2.09658 0.00000 0.00000 -0.00004 -0.00004 2.09654 A34 2.01606 0.00000 0.00000 -0.00004 -0.00004 2.01602 A35 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A36 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06025 A37 2.09692 0.00000 0.00000 0.00003 0.00003 2.09695 A38 2.06022 0.00000 0.00000 0.00001 0.00001 2.06023 A39 2.10994 0.00000 0.00000 -0.00002 -0.00002 2.10992 A40 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A41 1.93900 0.00000 0.00000 -0.00006 -0.00006 1.93895 A42 1.87868 0.00000 0.00000 0.00005 0.00005 1.87873 A43 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A44 1.83855 0.00000 0.00000 0.00001 0.00001 1.83856 A45 1.92719 0.00000 0.00000 -0.00005 -0.00005 1.92715 A46 1.90597 0.00000 0.00000 0.00006 0.00006 1.90604 A47 1.69727 0.00000 0.00000 -0.00008 -0.00008 1.69719 A48 1.96888 0.00000 0.00000 0.00000 0.00000 1.96888 A49 1.93903 0.00000 0.00000 -0.00008 -0.00008 1.93895 A50 1.87866 0.00000 0.00000 0.00008 0.00008 1.87873 A51 1.92723 0.00000 0.00000 -0.00008 -0.00008 1.92715 A52 1.90596 0.00000 0.00000 0.00008 0.00008 1.90604 A53 1.83854 0.00000 0.00000 0.00002 0.00002 1.83856 A54 1.69692 0.00000 0.00000 0.00028 0.00028 1.69719 D1 -0.09637 0.00000 0.00000 -0.00005 -0.00005 -0.09642 D2 -2.77826 0.00000 0.00000 -0.00014 -0.00014 -2.77840 D3 1.89191 0.00000 0.00000 0.00003 0.00003 1.89194 D4 -2.55504 -0.00001 0.00000 -0.00026 -0.00026 -2.55531 D5 -0.00018 0.00000 0.00000 0.00010 0.00010 -0.00008 D6 1.91972 0.00000 0.00000 0.00025 0.00025 1.91997 D7 0.00047 0.00000 0.00000 -0.00013 -0.00013 0.00034 D8 2.55534 0.00001 0.00000 0.00023 0.00023 2.55557 D9 -1.80794 0.00001 0.00000 0.00038 0.00038 -1.80756 D10 1.80825 -0.00001 0.00000 -0.00038 -0.00038 1.80788 D11 -1.92007 0.00000 0.00000 -0.00001 -0.00001 -1.92008 D12 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00003 D13 -2.51388 0.00000 0.00000 -0.00001 -0.00001 -2.51389 D14 1.22403 -0.00001 0.00000 -0.00012 -0.00012 1.22391 D15 -0.73422 0.00000 0.00000 0.00001 0.00001 -0.73421 D16 -1.00638 0.00000 0.00000 -0.00015 -0.00015 -1.00652 D17 -3.12249 0.00000 0.00000 -0.00015 -0.00015 -3.12263 D18 1.12325 0.00000 0.00000 -0.00016 -0.00016 1.12309 D19 0.99945 0.00000 0.00000 -0.00011 -0.00011 0.99935 D20 -1.11666 0.00000 0.00000 -0.00011 -0.00011 -1.11677 D21 3.12908 0.00000 0.00000 -0.00012 -0.00012 3.12896 D22 -2.95412 0.00000 0.00000 -0.00017 -0.00017 -2.95429 D23 1.21295 0.00000 0.00000 -0.00017 -0.00017 1.21278 D24 -0.82450 0.00000 0.00000 -0.00018 -0.00018 -0.82468 D25 2.17548 0.00000 0.00000 -0.00002 -0.00002 2.17545 D26 -1.88901 0.00000 0.00000 -0.00002 -0.00002 -1.88903 D27 0.15261 0.00000 0.00000 -0.00001 -0.00001 0.15260 D28 -0.15271 0.00000 0.00000 0.00007 0.00007 -0.15264 D29 -2.17558 0.00000 0.00000 0.00009 0.00009 -2.17550 D30 1.88888 0.00000 0.00000 0.00009 0.00009 1.88897 D31 -1.22503 0.00001 0.00000 0.00075 0.00075 -1.22428 D32 2.51354 0.00000 0.00000 0.00040 0.00040 2.51394 D33 0.73377 0.00000 0.00000 0.00039 0.00039 0.73416 D34 0.09665 0.00000 0.00000 -0.00011 -0.00011 0.09654 D35 2.77799 0.00000 0.00000 0.00019 0.00019 2.77818 D36 -1.89177 0.00000 0.00000 -0.00014 -0.00014 -1.89192 D37 -0.99919 0.00000 0.00000 -0.00012 -0.00012 -0.99930 D38 1.11687 0.00000 0.00000 -0.00006 -0.00006 1.11681 D39 -3.12881 0.00000 0.00000 -0.00010 -0.00010 -3.12892 D40 2.95439 0.00000 0.00000 -0.00005 -0.00005 2.95434 D41 -1.21274 0.00000 0.00000 0.00000 0.00000 -1.21274 D42 0.82476 0.00000 0.00000 -0.00004 -0.00004 0.82472 D43 1.00663 0.00000 0.00000 -0.00006 -0.00006 1.00657 D44 3.12269 0.00000 0.00000 0.00000 0.00000 3.12268 D45 -1.12299 0.00000 0.00000 -0.00005 -0.00005 -1.12304 D46 0.44063 0.00000 0.00000 -0.00014 -0.00014 0.44049 D47 -0.43968 0.00000 0.00000 -0.00068 -0.00068 -0.44036 D48 1.81395 0.00000 0.00000 -0.00002 -0.00002 1.81394 D49 -1.13619 0.00000 0.00000 -0.00003 -0.00003 -1.13622 D50 -2.71468 0.00000 0.00000 0.00002 0.00002 -2.71466 D51 0.61836 0.00000 0.00000 0.00000 0.00000 0.61837 D52 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D53 -2.95051 0.00000 0.00000 -0.00001 -0.00001 -2.95053 D54 -0.98574 0.00000 0.00000 -0.00013 -0.00013 -0.98587 D55 -2.99025 0.00000 0.00000 -0.00015 -0.00015 -2.99040 D56 1.18906 0.00000 0.00000 -0.00025 -0.00025 1.18881 D57 -2.76294 0.00000 0.00000 -0.00016 -0.00016 -2.76311 D58 1.51573 0.00000 0.00000 -0.00018 -0.00018 1.51556 D59 -0.58814 0.00000 0.00000 -0.00028 -0.00028 -0.58842 D60 0.78706 0.00000 0.00000 -0.00014 -0.00014 0.78691 D61 -1.21746 0.00000 0.00000 -0.00016 -0.00016 -1.21761 D62 2.96186 0.00000 0.00000 -0.00026 -0.00026 2.96160 D63 1.13629 0.00000 0.00000 -0.00004 -0.00004 1.13625 D64 -1.81385 0.00000 0.00000 -0.00004 -0.00004 -1.81389 D65 -0.61861 0.00000 0.00000 0.00012 0.00012 -0.61849 D66 2.71443 0.00000 0.00000 0.00012 0.00012 2.71456 D67 2.95053 0.00000 0.00000 0.00011 0.00011 2.95065 D68 0.00039 0.00000 0.00000 0.00011 0.00011 0.00051 D69 -1.18858 0.00000 0.00000 -0.00029 -0.00029 -1.18887 D70 0.98627 0.00000 0.00000 -0.00046 -0.00046 0.98581 D71 2.99078 0.00000 0.00000 -0.00044 -0.00044 2.99034 D72 0.58892 0.00000 0.00000 -0.00039 -0.00039 0.58853 D73 2.76377 0.00000 0.00000 -0.00056 -0.00056 2.76321 D74 -1.51490 0.00000 0.00000 -0.00054 -0.00054 -1.51544 D75 -2.96133 0.00000 0.00000 -0.00038 -0.00038 -2.96172 D76 -0.78649 0.00000 0.00000 -0.00055 -0.00055 -0.78704 D77 1.21802 0.00000 0.00000 -0.00053 -0.00053 1.21749 D78 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D79 2.95161 0.00000 0.00000 0.00007 0.00007 2.95168 D80 -2.95163 0.00000 0.00000 0.00006 0.00006 -2.95157 D81 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D82 0.55562 0.00000 0.00000 0.00009 0.00009 0.55571 D83 2.58497 0.00000 0.00000 0.00012 0.00012 2.58509 D84 -1.64254 0.00000 0.00000 0.00018 0.00018 -1.64236 D85 -0.00049 0.00000 0.00000 0.00044 0.00044 -0.00005 D86 -2.18178 0.00000 0.00000 0.00061 0.00061 -2.18117 D87 2.08764 0.00000 0.00000 0.00059 0.00059 2.08823 D88 2.18075 0.00000 0.00000 0.00032 0.00032 2.18107 D89 -0.00054 0.00000 0.00000 0.00049 0.00049 -0.00005 D90 -2.01430 0.00000 0.00000 0.00047 0.00047 -2.01384 D91 -2.08868 0.00000 0.00000 0.00034 0.00034 -2.08834 D92 2.01322 0.00000 0.00000 0.00051 0.00051 2.01373 D93 -0.00055 0.00000 0.00000 0.00049 0.00049 -0.00006 D94 -0.55604 0.00000 0.00000 0.00042 0.00042 -0.55562 D95 1.64214 0.00000 0.00000 0.00030 0.00030 1.64244 D96 -2.58537 0.00000 0.00000 0.00036 0.00036 -2.58502 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.851619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3993 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0732 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1423 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4531 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4531 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0732 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4115 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1419 -DE/DX = 0.0 ! ! R12 R(5,17) 2.3296 -DE/DX = 0.0 ! ! R13 R(8,20) 2.3302 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3883 -DE/DX = 0.0 ! ! R15 R(10,16) 1.5101 -DE/DX = 0.0 ! ! R16 R(10,22) 1.0892 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3883 -DE/DX = 0.0 ! ! R18 R(11,19) 1.5101 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0892 -DE/DX = 0.0 ! ! R20 R(12,13) 1.086 -DE/DX = 0.0 ! ! R21 R(12,14) 1.408 -DE/DX = 0.0 ! ! R22 R(14,15) 1.086 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R25 R(16,19) 1.5426 -DE/DX = 0.0 ! ! R26 R(19,20) 1.1057 -DE/DX = 0.0 ! ! R27 R(19,21) 1.1113 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.219 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.5705 -DE/DX = 0.0 ! ! A3 A(2,1,10) 101.9163 -DE/DX = 0.0 ! ! A4 A(4,1,5) 131.7554 -DE/DX = 0.0 ! ! A5 A(4,1,10) 107.8567 -DE/DX = 0.0 ! ! A6 A(5,1,10) 87.8506 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.1299 -DE/DX = 0.0 ! ! A8 A(2,3,6) 108.0671 -DE/DX = 0.0 ! ! A9 A(2,3,7) 108.7124 -DE/DX = 0.0 ! ! A10 A(2,3,9) 106.4971 -DE/DX = 0.0 ! ! A11 A(6,3,7) 116.3552 -DE/DX = 0.0 ! ! A12 A(6,3,9) 108.0671 -DE/DX = 0.0 ! ! A13 A(7,3,9) 108.7144 -DE/DX = 0.0 ! ! A14 A(1,4,8) 131.7446 -DE/DX = 0.0 ! ! A15 A(1,4,9) 109.216 -DE/DX = 0.0 ! ! A16 A(1,4,11) 107.8663 -DE/DX = 0.0 ! ! A17 A(8,4,9) 111.5665 -DE/DX = 0.0 ! ! A18 A(8,4,11) 87.8734 -DE/DX = 0.0 ! ! A19 A(9,4,11) 101.9141 -DE/DX = 0.0 ! ! A20 A(1,5,17) 101.906 -DE/DX = 0.0 ! ! A21 A(4,8,20) 101.9015 -DE/DX = 0.0 ! ! A22 A(3,9,4) 107.13 -DE/DX = 0.0 ! ! A23 A(1,10,12) 97.5311 -DE/DX = 0.0 ! ! A24 A(1,10,16) 95.2399 -DE/DX = 0.0 ! ! A25 A(1,10,22) 98.1045 -DE/DX = 0.0 ! ! A26 A(12,10,16) 120.0063 -DE/DX = 0.0 ! ! A27 A(12,10,22) 120.1253 -DE/DX = 0.0 ! ! A28 A(16,10,22) 115.51 -DE/DX = 0.0 ! ! A29 A(4,11,14) 97.54 -DE/DX = 0.0 ! ! A30 A(4,11,19) 95.2535 -DE/DX = 0.0 ! ! A31 A(4,11,23) 98.0961 -DE/DX = 0.0 ! ! A32 A(14,11,19) 119.9986 -DE/DX = 0.0 ! ! A33 A(14,11,23) 120.1253 -DE/DX = 0.0 ! ! A34 A(19,11,23) 115.5119 -DE/DX = 0.0 ! ! A35 A(10,12,13) 120.8897 -DE/DX = 0.0 ! ! A36 A(10,12,14) 118.0443 -DE/DX = 0.0 ! ! A37 A(13,12,14) 120.1448 -DE/DX = 0.0 ! ! A38 A(11,14,12) 118.0419 -DE/DX = 0.0 ! ! A39 A(11,14,15) 120.8904 -DE/DX = 0.0 ! ! A40 A(12,14,15) 120.1465 -DE/DX = 0.0 ! ! A41 A(10,16,17) 111.0966 -DE/DX = 0.0 ! ! A42 A(10,16,18) 107.6406 -DE/DX = 0.0 ! ! A43 A(10,16,19) 112.8094 -DE/DX = 0.0 ! ! A44 A(17,16,18) 105.3409 -DE/DX = 0.0 ! ! A45 A(17,16,19) 110.4201 -DE/DX = 0.0 ! ! A46 A(18,16,19) 109.2043 -DE/DX = 0.0 ! ! A47 A(5,17,16) 97.2463 -DE/DX = 0.0 ! ! A48 A(11,19,16) 112.8082 -DE/DX = 0.0 ! ! A49 A(11,19,20) 111.0984 -DE/DX = 0.0 ! ! A50 A(11,19,21) 107.639 -DE/DX = 0.0 ! ! A51 A(16,19,20) 110.4219 -DE/DX = 0.0 ! ! A52 A(16,19,21) 109.2035 -DE/DX = 0.0 ! ! A53 A(20,19,21) 105.3408 -DE/DX = 0.0 ! ! A54 A(8,20,19) 97.2261 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -5.5215 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -159.1826 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 108.3982 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -146.3933 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) -0.0102 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) 109.992 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0271 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 146.4102 -DE/DX = 0.0 ! ! D9 D(5,1,4,11) -103.5876 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) 103.6053 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) -110.0116 -DE/DX = 0.0 ! ! D12 D(10,1,4,11) -0.0094 -DE/DX = 0.0 ! ! D13 D(2,1,5,17) -144.0348 -DE/DX = 0.0 ! ! D14 D(4,1,5,17) 70.1318 -DE/DX = 0.0 ! ! D15 D(10,1,5,17) -42.0676 -DE/DX = 0.0 ! ! D16 D(2,1,10,12) -57.6611 -DE/DX = 0.0 ! ! D17 D(2,1,10,16) -178.9054 -DE/DX = 0.0 ! ! D18 D(2,1,10,22) 64.3574 -DE/DX = 0.0 ! ! D19 D(4,1,10,12) 57.2645 -DE/DX = 0.0 ! ! D20 D(4,1,10,16) -63.9797 -DE/DX = 0.0 ! ! D21 D(4,1,10,22) 179.2831 -DE/DX = 0.0 ! ! D22 D(5,1,10,12) -169.2588 -DE/DX = 0.0 ! ! D23 D(5,1,10,16) 69.4969 -DE/DX = 0.0 ! ! D24 D(5,1,10,22) -47.2403 -DE/DX = 0.0 ! ! D25 D(1,2,3,6) 124.6458 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -108.2322 -DE/DX = 0.0 ! ! D27 D(1,2,3,9) 8.7439 -DE/DX = 0.0 ! ! D28 D(2,3,9,4) -8.7499 -DE/DX = 0.0 ! ! D29 D(6,3,9,4) -124.6518 -DE/DX = 0.0 ! ! D30 D(7,3,9,4) 108.2247 -DE/DX = 0.0 ! ! D31 D(1,4,8,20) -70.189 -DE/DX = 0.0 ! ! D32 D(9,4,8,20) 144.0154 -DE/DX = 0.0 ! ! D33 D(11,4,8,20) 42.0417 -DE/DX = 0.0 ! ! D34 D(1,4,9,3) 5.5377 -DE/DX = 0.0 ! ! D35 D(8,4,9,3) 159.1671 -DE/DX = 0.0 ! ! D36 D(11,4,9,3) -108.3906 -DE/DX = 0.0 ! ! D37 D(1,4,11,14) -57.2491 -DE/DX = 0.0 ! ! D38 D(1,4,11,19) 63.9918 -DE/DX = 0.0 ! ! D39 D(1,4,11,23) -179.2678 -DE/DX = 0.0 ! ! D40 D(8,4,11,14) 169.2742 -DE/DX = 0.0 ! ! D41 D(8,4,11,19) -69.4849 -DE/DX = 0.0 ! ! D42 D(8,4,11,23) 47.2555 -DE/DX = 0.0 ! ! D43 D(9,4,11,14) 57.6759 -DE/DX = 0.0 ! ! D44 D(9,4,11,19) 178.9167 -DE/DX = 0.0 ! ! D45 D(9,4,11,23) -64.3428 -DE/DX = 0.0 ! ! D46 D(1,5,17,16) 25.2462 -DE/DX = 0.0 ! ! D47 D(4,8,20,19) -25.1916 -DE/DX = 0.0 ! ! D48 D(1,10,12,13) 103.9319 -DE/DX = 0.0 ! ! D49 D(1,10,12,14) -65.0989 -DE/DX = 0.0 ! ! D50 D(16,10,12,13) -155.5395 -DE/DX = 0.0 ! ! D51 D(16,10,12,14) 35.4297 -DE/DX = 0.0 ! ! D52 D(22,10,12,13) -0.0212 -DE/DX = 0.0 ! ! D53 D(22,10,12,14) -169.052 -DE/DX = 0.0 ! ! D54 D(1,10,16,17) -56.4786 -DE/DX = 0.0 ! ! D55 D(1,10,16,18) -171.3287 -DE/DX = 0.0 ! ! D56 D(1,10,16,19) 68.1283 -DE/DX = 0.0 ! ! D57 D(12,10,16,17) -158.3049 -DE/DX = 0.0 ! ! D58 D(12,10,16,18) 86.845 -DE/DX = 0.0 ! ! D59 D(12,10,16,19) -33.6981 -DE/DX = 0.0 ! ! D60 D(22,10,16,17) 45.095 -DE/DX = 0.0 ! ! D61 D(22,10,16,18) -69.7551 -DE/DX = 0.0 ! ! D62 D(22,10,16,19) 169.7018 -DE/DX = 0.0 ! ! D63 D(4,11,14,12) 65.1044 -DE/DX = 0.0 ! ! D64 D(4,11,14,15) -103.9261 -DE/DX = 0.0 ! ! D65 D(19,11,14,12) -35.4438 -DE/DX = 0.0 ! ! D66 D(19,11,14,15) 155.5256 -DE/DX = 0.0 ! ! D67 D(23,11,14,12) 169.0532 -DE/DX = 0.0 ! ! D68 D(23,11,14,15) 0.0226 -DE/DX = 0.0 ! ! D69 D(4,11,19,16) -68.1006 -DE/DX = 0.0 ! ! D70 D(4,11,19,20) 56.5091 -DE/DX = 0.0 ! ! D71 D(4,11,19,21) 171.359 -DE/DX = 0.0 ! ! D72 D(14,11,19,16) 33.7429 -DE/DX = 0.0 ! ! D73 D(14,11,19,20) 158.3526 -DE/DX = 0.0 ! ! D74 D(14,11,19,21) -86.7975 -DE/DX = 0.0 ! ! D75 D(23,11,19,16) -169.672 -DE/DX = 0.0 ! ! D76 D(23,11,19,20) -45.0623 -DE/DX = 0.0 ! ! D77 D(23,11,19,21) 69.7877 -DE/DX = 0.0 ! ! D78 D(10,12,14,11) -0.0002 -DE/DX = 0.0 ! ! D79 D(10,12,14,15) 169.1151 -DE/DX = 0.0 ! ! D80 D(13,12,14,11) -169.1157 -DE/DX = 0.0 ! ! D81 D(13,12,14,15) -0.0005 -DE/DX = 0.0 ! ! D82 D(10,16,17,5) 31.8344 -DE/DX = 0.0 ! ! D83 D(18,16,17,5) 148.1079 -DE/DX = 0.0 ! ! D84 D(19,16,17,5) -94.1108 -DE/DX = 0.0 ! ! D85 D(10,16,19,11) -0.0282 -DE/DX = 0.0 ! ! D86 D(10,16,19,20) -125.0069 -DE/DX = 0.0 ! ! D87 D(10,16,19,21) 119.6129 -DE/DX = 0.0 ! ! D88 D(17,16,19,11) 124.9477 -DE/DX = 0.0 ! ! D89 D(17,16,19,20) -0.031 -DE/DX = 0.0 ! ! D90 D(17,16,19,21) -115.4112 -DE/DX = 0.0 ! ! D91 D(18,16,19,11) -119.6725 -DE/DX = 0.0 ! ! D92 D(18,16,19,20) 115.3488 -DE/DX = 0.0 ! ! D93 D(18,16,19,21) -0.0314 -DE/DX = 0.0 ! ! D94 D(11,19,20,8) -31.8586 -DE/DX = 0.0 ! ! D95 D(16,19,20,8) 94.0878 -DE/DX = 0.0 ! ! D96 D(21,19,20,8) -148.131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815798 0.081803 0.034614 2 8 0 -0.305902 -0.424737 0.725544 3 6 0 -0.982298 0.708888 1.332834 4 6 0 0.792615 1.480158 0.081170 5 1 0 1.157862 -0.602688 -0.717912 6 1 0 -2.026341 0.702703 0.995676 7 1 0 -0.820428 0.675507 2.418180 8 1 0 1.110714 2.223986 -0.624089 9 8 0 -0.344655 1.902159 0.802846 10 6 0 2.434582 -0.589744 1.266685 11 6 0 2.389072 2.121745 1.356952 12 6 0 2.028563 0.017281 2.447385 13 1 0 1.572519 -0.562685 3.244315 14 6 0 2.004938 1.424283 2.494250 15 1 0 1.530593 1.934352 3.327464 16 6 0 3.518669 0.042230 0.426589 17 1 0 3.466859 -0.309621 -0.620341 18 1 0 4.496552 -0.320173 0.810500 19 6 0 3.493047 1.583718 0.478205 20 1 0 3.428982 2.002918 -0.542916 21 1 0 4.458577 1.951864 0.887113 22 1 0 2.298605 -1.661529 1.128160 23 1 0 2.217105 3.195212 1.289847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411445 0.000000 3 C 2.304726 1.453073 0.000000 4 C 1.399322 2.291415 2.304742 0.000000 5 H 1.073234 2.063453 3.241308 2.260572 0.000000 6 H 3.063807 2.074610 1.097151 3.063865 3.844422 7 H 2.951459 2.083337 1.097858 2.951438 3.922052 8 H 2.260490 3.293030 3.241260 1.073246 2.828624 9 O 2.291403 2.328502 1.453055 1.411483 3.293102 10 C 2.142297 2.798269 3.655939 2.895858 2.359831 11 C 2.895709 3.761134 3.655527 2.141945 3.639158 12 C 2.701190 2.934253 3.284178 3.044100 3.340896 13 H 3.360085 3.145107 3.434784 3.845379 3.984066 14 C 3.044029 3.447778 3.283938 2.701074 3.891546 15 H 3.845222 3.963332 3.434375 3.359960 4.789631 16 C 2.731432 3.864553 4.639441 3.101342 2.701705 17 H 2.758678 4.007291 4.964600 3.293480 2.329565 18 H 3.783059 4.804343 5.599071 4.182375 3.682758 19 C 3.101642 4.304310 4.639443 2.731427 3.415283 20 H 3.294383 4.631615 4.965113 2.759202 3.460895 21 H 4.182550 5.326781 5.598819 3.783032 4.471752 22 H 2.536488 2.911222 4.052789 3.637911 2.414627 23 H 3.637663 4.448374 4.052139 2.536037 4.424606 6 7 8 9 10 6 H 0.000000 7 H 1.865070 0.000000 8 H 3.844353 3.922052 0.000000 9 O 2.074595 2.083347 2.063447 0.000000 10 C 4.652279 3.677212 3.639331 3.761500 0.000000 11 C 4.651889 3.676778 2.359910 2.797948 2.713373 12 C 4.361137 2.924186 3.891779 3.448106 1.388302 13 H 4.428247 2.818122 4.789921 3.963808 2.157523 14 C 4.360919 2.923891 3.341137 2.934246 2.397460 15 H 4.427864 2.817585 3.984339 3.145042 3.381578 16 C 5.613130 4.816143 3.415001 4.304205 1.510098 17 H 5.814771 5.346393 3.459856 4.630883 2.169085 18 H 6.605203 5.643252 4.471542 5.326922 2.128966 19 C 5.613164 4.816058 2.701945 3.864551 2.542831 20 H 5.815357 5.346737 2.330199 4.007689 3.314421 21 H 6.605025 5.642796 3.683201 4.804229 3.271147 22 H 4.930752 4.105394 4.424782 4.448879 1.089221 23 H 4.930109 4.104711 2.414649 2.910631 3.791270 11 12 13 14 15 11 C 0.000000 12 C 2.397452 0.000000 13 H 3.381576 1.086018 0.000000 14 C 1.388329 1.407980 2.167400 0.000000 15 H 2.157550 2.167412 2.498773 1.086011 0.000000 16 C 2.542823 2.510906 3.477499 2.911472 3.993451 17 H 3.314039 3.403895 4.311395 3.852832 4.936569 18 H 3.271550 2.980643 3.812117 3.476533 4.496099 19 C 1.510109 2.911376 3.993350 2.510842 3.477420 20 H 2.169109 3.853028 4.936790 3.403983 4.311430 21 H 2.128957 3.475921 4.495408 2.980197 3.811655 22 H 3.791265 2.152134 2.492543 3.387429 4.284524 23 H 1.089224 3.387431 4.284533 2.152160 2.492579 16 17 18 19 20 16 C 0.000000 17 H 1.105688 0.000000 18 H 1.111296 1.762862 0.000000 19 C 1.542565 2.189115 2.177669 0.000000 20 H 2.189129 2.314145 2.892783 1.105677 0.000000 21 H 2.177663 2.893137 2.273646 1.111299 1.762855 22 H 2.209876 2.499946 2.594440 3.518631 4.183112 23 H 3.518605 4.182650 4.217058 2.209910 2.499846 21 22 23 21 H 0.000000 22 H 4.216657 0.000000 23 H 2.594669 4.860116 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 -0.622625 -0.699622 -0.956010 2 8 0 -1.749179 -1.164265 -0.243859 3 6 0 -2.403903 -0.000041 0.328277 4 6 0 -0.622566 0.699699 -0.955871 5 1 0 -0.295489 -1.414286 -1.686810 6 1 0 -3.449514 -0.000066 -0.004048 7 1 0 -2.237396 -0.000085 1.413435 8 1 0 -0.295658 1.414338 -1.686816 9 8 0 -1.749259 1.164237 -0.243796 10 6 0 0.990784 -1.356723 0.290813 11 6 0 0.990340 1.356649 0.291076 12 6 0 0.600483 -0.704207 1.452395 13 1 0 0.138786 -1.249764 2.270097 14 6 0 0.600243 0.703773 1.452556 15 1 0 0.138362 1.249009 2.270361 16 6 0 2.081080 -0.771057 -0.574430 17 1 0 2.018461 -1.156534 -1.608853 18 1 0 3.054697 -1.136716 -0.182843 19 6 0 2.081079 0.771508 -0.573983 20 1 0 2.019021 1.157612 -1.608195 21 1 0 3.054489 1.136929 -0.181649 22 1 0 0.836522 -2.430107 0.188578 23 1 0 0.835743 2.430008 0.189051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533450 1.0814223 0.9942841 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58366 Alpha occ. eigenvalues -- -0.56780 -0.55265 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46171 -0.44393 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20837 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.29774 0.08220 -0.15944 -0.34034 -0.26014 2 1PX -0.13708 0.09792 0.12176 -0.00284 0.00098 3 1PY 0.07174 0.01743 0.11269 -0.07180 -0.05839 4 1PZ 0.09577 -0.00358 -0.07639 0.05882 0.00777 5 2 O 1S 0.46983 -0.14656 -0.62340 0.04744 0.07252 6 1PX 0.06623 0.03275 -0.06256 -0.16037 -0.15747 7 1PY 0.21023 -0.05235 -0.08798 0.04665 0.05137 8 1PZ -0.02416 -0.00929 0.02667 0.13822 0.10530 9 3 C 1S 0.32743 -0.12251 0.00006 0.32606 0.30469 10 1PX 0.15186 -0.02440 0.00001 -0.02604 -0.03258 11 1PY 0.00000 0.00001 0.24858 -0.00001 0.00000 12 1PZ -0.11811 0.03799 0.00000 0.03216 0.00047 13 4 C 1S 0.29771 0.08225 0.15946 -0.34033 -0.26015 14 1PX -0.13707 0.09791 -0.12179 -0.00282 0.00099 15 1PY -0.07176 -0.01740 0.11265 0.07180 0.05838 16 1PZ 0.09573 -0.00355 0.07639 0.05884 0.00779 17 5 H 1S 0.07466 0.05557 -0.06660 -0.15771 -0.09781 18 6 H 1S 0.09841 -0.04771 0.00002 0.15063 0.14897 19 7 H 1S 0.10656 -0.03308 0.00002 0.16322 0.12522 20 8 H 1S 0.07465 0.05557 0.06660 -0.15771 -0.09782 21 9 O 1S 0.46976 -0.14647 0.62346 0.04741 0.07252 22 1PX 0.06623 0.03276 0.06256 -0.16037 -0.15748 23 1PY -0.21021 0.05234 -0.08802 -0.04666 -0.05139 24 1PZ -0.02414 -0.00929 -0.02664 0.13821 0.10530 25 10 C 1S 0.07845 0.34277 -0.04740 0.07192 -0.02307 26 1PX -0.01941 0.03422 0.01567 -0.03912 0.12766 27 1PY 0.02805 0.10656 0.00218 0.03776 -0.01318 28 1PZ -0.00057 0.01498 0.00396 0.14880 -0.11353 29 11 C 1S 0.07847 0.34279 0.04737 0.07189 -0.02314 30 1PX -0.01942 0.03427 -0.01569 -0.03909 0.12767 31 1PY -0.02806 -0.10655 0.00220 -0.03781 0.01324 32 1PZ -0.00057 0.01497 -0.00397 0.14878 -0.11349 33 12 C 1S 0.07832 0.31894 -0.02257 0.34707 -0.26126 34 1PX -0.00693 0.04181 0.00276 -0.00624 0.03273 35 1PY 0.01519 0.05629 0.01636 0.08237 -0.06038 36 1PZ -0.03268 -0.10650 0.01277 0.00627 -0.00113 37 13 H 1S 0.02534 0.09113 -0.01100 0.14469 -0.11126 38 14 C 1S 0.07833 0.31893 0.02254 0.34704 -0.26127 39 1PX -0.00693 0.04183 -0.00277 -0.00622 0.03271 40 1PY -0.01518 -0.05626 0.01637 -0.08239 0.06038 41 1PZ -0.03269 -0.10652 -0.01276 0.00626 -0.00110 42 15 H 1S 0.02534 0.09112 0.01099 0.14468 -0.11126 43 16 C 1S 0.05195 0.35853 -0.01639 -0.16206 0.36149 44 1PX -0.01962 -0.06175 0.00806 -0.01085 0.05267 45 1PY 0.00818 0.05600 0.01025 -0.02741 0.06888 46 1PZ 0.00953 0.05338 -0.00312 0.05523 -0.03081 47 17 H 1S 0.02105 0.13600 -0.00917 -0.09973 0.16265 48 18 H 1S 0.01688 0.13861 -0.00629 -0.06354 0.16940 49 19 C 1S 0.05195 0.35854 0.01633 -0.16202 0.36146 50 1PX -0.01963 -0.06176 -0.00806 -0.01086 0.05268 51 1PY -0.00819 -0.05603 0.01025 0.02740 -0.06888 52 1PZ 0.00952 0.05334 0.00312 0.05524 -0.03085 53 20 H 1S 0.02105 0.13599 0.00915 -0.09970 0.16266 54 21 H 1S 0.01688 0.13863 0.00627 -0.06351 0.16937 55 22 H 1S 0.02762 0.10993 -0.02649 0.00900 -0.00930 56 23 H 1S 0.02764 0.10993 0.02649 0.00898 -0.00934 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S 0.08322 0.24789 0.34479 0.06163 -0.04205 2 1PX 0.05072 0.12910 -0.02468 -0.01350 0.06119 3 1PY -0.05950 0.21366 -0.23463 -0.04139 -0.08079 4 1PZ 0.00330 -0.09960 -0.04241 0.01745 0.03659 5 2 O 1S -0.09225 -0.37001 -0.11798 -0.03478 0.03684 6 1PX 0.05369 -0.09858 0.30256 0.08114 -0.01429 7 1PY -0.02196 0.16918 -0.06441 -0.01486 -0.03688 8 1PZ -0.02391 0.08002 -0.23244 -0.04216 0.03668 9 3 C 1S -0.00001 0.44580 0.00002 0.00002 0.03931 10 1PX 0.00000 -0.09703 -0.00002 -0.00002 -0.02292 11 1PY 0.06679 -0.00004 0.28201 0.06814 0.00006 12 1PZ -0.00001 0.08247 0.00001 -0.00001 0.01775 13 4 C 1S -0.08318 0.24791 -0.34476 -0.06154 -0.04216 14 1PX -0.05073 0.12910 0.02471 0.01348 0.06122 15 1PY -0.05952 -0.21363 -0.23464 -0.04146 0.08070 16 1PZ -0.00335 -0.09963 0.04239 -0.01751 0.03664 17 5 H 1S 0.07482 0.10066 0.25994 0.02601 0.01407 18 6 H 1S 0.00000 0.23735 0.00001 0.00002 0.02863 19 7 H 1S -0.00001 0.23522 0.00001 0.00000 0.01922 20 8 H 1S -0.07478 0.10068 -0.25991 -0.02599 0.01396 21 9 O 1S 0.09226 -0.37008 0.11793 0.03471 0.03686 22 1PX -0.05368 -0.09854 -0.30256 -0.08116 -0.01441 23 1PY -0.02197 -0.16917 -0.06445 -0.01492 0.03684 24 1PZ 0.02389 0.07997 0.23242 0.04211 0.03679 25 10 C 1S 0.45040 -0.01734 -0.08678 0.05578 0.36694 26 1PX 0.02343 -0.03105 -0.02985 -0.18347 -0.01680 27 1PY -0.01792 0.00424 -0.00678 0.00333 -0.13521 28 1PZ 0.01947 -0.02972 -0.10388 0.23227 -0.02724 29 11 C 1S -0.45040 -0.01732 0.08665 -0.05588 0.36695 30 1PX -0.02346 -0.03108 0.02987 0.18352 -0.01678 31 1PY -0.01794 -0.00425 -0.00686 0.00340 0.13521 32 1PZ -0.01947 -0.02971 0.10391 -0.23222 -0.02724 33 12 C 1S 0.22652 -0.04022 -0.13039 0.27368 -0.19909 34 1PX 0.03163 -0.01984 -0.01667 -0.02368 0.07303 35 1PY -0.16125 -0.00338 0.08817 -0.18280 -0.22223 36 1PZ -0.09488 -0.00557 0.01033 -0.01482 -0.21608 37 13 H 1S 0.10206 -0.01395 -0.07689 0.17635 -0.13886 38 14 C 1S -0.22648 -0.04018 0.13047 -0.27368 -0.19913 39 1PX -0.03159 -0.01985 0.01662 0.02376 0.07297 40 1PY -0.16129 0.00340 0.08809 -0.18282 0.22227 41 1PZ 0.09484 -0.00557 -0.01025 0.01482 -0.21603 42 15 H 1S -0.10204 -0.01393 0.07694 -0.17635 -0.13889 43 16 C 1S 0.24936 -0.05793 -0.00997 -0.35332 -0.14474 44 1PX -0.06395 -0.03200 -0.00618 -0.02912 -0.16662 45 1PY -0.14716 -0.00951 0.00655 0.19066 -0.15116 46 1PZ 0.05245 -0.01772 -0.03331 0.03601 0.11403 47 17 H 1S 0.11792 -0.01042 0.01812 -0.21519 -0.09227 48 18 H 1S 0.11725 -0.04282 -0.01538 -0.19979 -0.09841 49 19 C 1S -0.24940 -0.05799 0.01001 0.35337 -0.14466 50 1PX 0.06398 -0.03200 0.00620 0.02918 -0.16666 51 1PY -0.14712 0.00949 0.00651 0.19063 0.15113 52 1PZ -0.05250 -0.01771 0.03328 -0.03592 0.11406 53 20 H 1S -0.11794 -0.01047 -0.01808 0.21523 -0.09224 54 21 H 1S -0.11726 -0.04285 0.01541 0.19981 -0.09834 55 22 H 1S 0.21565 -0.00747 -0.02310 0.02648 0.25165 56 23 H 1S -0.21565 -0.00747 0.02299 -0.02656 0.25166 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58366 1 1 C 1S -0.06105 -0.01200 0.03058 -0.04218 0.04316 2 1PX -0.09783 0.01030 0.16209 -0.12386 -0.17901 3 1PY 0.25560 -0.00601 -0.10673 0.03089 -0.14726 4 1PZ 0.21790 0.18944 0.04903 0.05840 0.02777 5 2 O 1S -0.14880 -0.06996 0.10821 0.02484 -0.07300 6 1PX 0.08787 0.24896 0.10160 0.14121 0.24243 7 1PY 0.26458 0.04486 -0.20143 -0.04027 -0.08579 8 1PZ 0.05538 0.19874 0.18914 -0.12621 -0.14533 9 3 C 1S -0.09629 0.00948 0.03687 -0.00007 0.12409 10 1PX 0.26683 0.28867 0.05813 0.00000 -0.19078 11 1PY 0.00002 0.00002 0.00002 0.16693 0.00022 12 1PZ -0.09166 0.34001 0.35281 -0.00037 0.27746 13 4 C 1S -0.06104 -0.01201 0.03062 0.04206 0.04335 14 1PX -0.09781 0.01031 0.16211 0.12389 -0.17869 15 1PY -0.25562 0.00598 0.10672 0.03068 0.14739 16 1PZ 0.21786 0.18947 0.04904 -0.05832 0.02751 17 5 H 1S -0.25945 -0.07170 0.07376 -0.09678 0.02664 18 6 H 1S -0.19935 -0.24033 -0.08237 0.00003 0.13918 19 7 H 1S -0.09466 0.25502 0.25140 -0.00030 0.23564 20 8 H 1S -0.25943 -0.07174 0.07375 0.09658 0.02704 21 9 O 1S -0.14880 -0.06996 0.10819 -0.02491 -0.07308 22 1PX 0.08786 0.24892 0.10153 -0.14154 0.24206 23 1PY -0.26456 -0.04487 0.20139 -0.04062 0.08568 24 1PZ 0.05538 0.19879 0.18918 0.12610 -0.14498 25 10 C 1S 0.01960 0.00390 -0.05538 -0.21927 -0.01734 26 1PX 0.04716 -0.08960 -0.03975 0.04687 0.05529 27 1PY 0.14469 -0.18806 0.24661 0.16942 0.00428 28 1PZ 0.05181 -0.04194 -0.07101 0.13967 0.12718 29 11 C 1S 0.01953 0.00394 -0.05521 0.21934 -0.01720 30 1PX 0.04716 -0.08967 -0.03968 -0.04699 0.05507 31 1PY -0.14474 0.18808 -0.24645 0.16952 -0.00409 32 1PZ 0.05185 -0.04199 -0.07121 -0.13974 0.12705 33 12 C 1S -0.05641 -0.00345 -0.03807 0.21863 -0.01542 34 1PX 0.08934 -0.15546 0.01917 -0.04437 0.08020 35 1PY 0.03121 -0.11690 0.17264 -0.12283 -0.05501 36 1PZ -0.16898 0.13715 -0.17097 0.14095 -0.04026 37 13 H 1S -0.14209 0.14876 -0.16078 0.23339 -0.03030 38 14 C 1S -0.05634 -0.00354 -0.03829 -0.21859 -0.01560 39 1PX 0.08933 -0.15551 0.01926 0.04433 0.08016 40 1PY -0.03110 0.11676 -0.17272 -0.12278 0.05495 41 1PZ -0.16897 0.13715 -0.17110 -0.14089 -0.04036 42 15 H 1S -0.14203 0.14869 -0.16097 -0.23332 -0.03048 43 16 C 1S 0.00588 0.01754 -0.00514 0.17285 0.00371 44 1PX -0.00584 0.06965 -0.17202 0.17819 0.25769 45 1PY 0.06726 -0.07302 0.13836 -0.06649 0.01827 46 1PZ 0.14637 -0.15195 -0.00251 -0.06967 0.26325 47 17 H 1S -0.11122 0.11458 -0.02547 0.13306 -0.18416 48 18 H 1S 0.01650 0.03093 -0.13464 0.18347 0.21564 49 19 C 1S 0.00590 0.01752 -0.00526 -0.17284 0.00351 50 1PX -0.00582 0.06963 -0.17210 -0.17848 0.25744 51 1PY -0.06734 0.07310 -0.13841 -0.06655 -0.01850 52 1PZ 0.14631 -0.15194 -0.00252 0.06918 0.26326 53 20 H 1S -0.11119 0.11462 -0.02564 -0.13284 -0.18417 54 21 H 1S 0.01656 0.03084 -0.13471 -0.18369 0.21544 55 22 H 1S -0.09546 0.13326 -0.17549 -0.23891 -0.02360 56 23 H 1S -0.09553 0.13332 -0.17528 0.23901 -0.02336 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55265 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.18094 0.06142 0.02391 0.06242 -0.04912 2 1PX -0.19480 0.18870 0.07548 0.00126 -0.04478 3 1PY 0.11158 0.14502 0.07097 -0.01411 -0.28154 4 1PZ 0.22527 -0.20796 0.01167 -0.01407 -0.16324 5 2 O 1S 0.07576 0.13712 0.04708 -0.04421 -0.09154 6 1PX 0.26892 -0.22097 -0.06209 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0.01542 -0.02443 52 1PZ -0.00748 0.04906 -0.24839 0.00690 0.02768 53 20 H 1S -0.00999 -0.07477 -0.10069 -0.00044 0.01310 54 21 H 1S 0.01713 -0.04131 -0.12133 0.00686 -0.00118 55 22 H 1S 0.00526 0.12650 -0.01230 0.01491 0.00487 56 23 H 1S 0.00527 -0.12648 -0.01237 -0.01491 -0.00489 41 42 43 44 45 V V V V V Eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19230 1 1 C 1S 0.02086 -0.00668 -0.01454 -0.02866 -0.00125 2 1PX 0.03496 -0.05094 0.00064 -0.00141 0.00071 3 1PY 0.03480 0.00068 0.02678 0.02710 0.00128 4 1PZ 0.00115 0.04674 0.00872 -0.00782 -0.01513 5 2 O 1S 0.00346 -0.03167 0.00008 0.00485 -0.00083 6 1PX 0.00854 -0.06209 0.00974 0.01911 0.05400 7 1PY -0.00259 -0.00944 -0.00290 -0.00329 -0.00106 8 1PZ -0.01473 0.03790 -0.00728 -0.01103 0.05934 9 3 C 1S 0.00000 -0.50233 -0.00036 0.06037 -0.03903 10 1PX 0.00000 0.32957 0.00024 -0.02071 -0.40807 11 1PY -0.01556 0.00003 -0.01343 0.00000 0.00003 12 1PZ -0.00001 -0.20636 -0.00014 0.02597 -0.53189 13 4 C 1S -0.02087 -0.00672 0.01455 -0.02867 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20 H 1S -0.03508 0.04556 -0.08733 0.38966 0.01290 54 21 H 1S -0.08202 -0.03097 0.03126 -0.31004 -0.00604 55 22 H 1S 0.02402 0.00782 0.19554 0.03527 0.00919 56 23 H 1S -0.02402 0.00808 -0.19556 0.03505 0.00918 46 47 48 49 50 V V V V V Eigenvalues -- 0.19977 0.20750 0.20837 0.21216 0.21799 1 1 C 1S 0.06859 -0.28755 0.10648 -0.02806 0.08275 2 1PX -0.00135 -0.06288 0.11923 -0.01805 0.01272 3 1PY -0.06528 0.26401 -0.33997 0.07808 -0.08383 4 1PZ -0.05053 0.17331 -0.28500 0.09613 -0.04689 5 2 O 1S -0.00106 -0.00321 0.02487 -0.00694 -0.00072 6 1PX -0.01358 0.06045 0.00388 -0.00707 -0.02361 7 1PY 0.00962 -0.04937 0.05645 -0.01276 0.01496 8 1PZ 0.02198 -0.05387 0.02781 -0.00865 0.01384 9 3 C 1S -0.03177 0.07610 0.00003 0.00001 -0.01210 10 1PX -0.00824 0.01284 -0.00001 0.00001 -0.00096 11 1PY 0.00001 -0.00002 0.06356 -0.01199 -0.00004 12 1PZ -0.01524 -0.02999 0.00000 0.00002 0.02883 13 4 C 1S 0.06860 -0.28762 -0.10665 0.02804 0.08292 14 1PX -0.00144 -0.06271 -0.11921 0.01804 0.01292 15 1PY 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0.00735 0.04147 35 1PY 0.09680 0.02446 0.07283 0.08709 0.08147 36 1PZ 0.34757 0.05018 0.00751 -0.10973 -0.09591 37 13 H 1S -0.18092 0.01233 0.00948 -0.08136 0.23826 38 14 C 1S -0.14074 -0.05437 -0.01971 -0.25226 -0.14907 39 1PX -0.15551 -0.01384 0.01508 -0.00730 0.04168 40 1PY -0.09675 -0.02454 0.07282 0.08703 -0.08126 41 1PZ 0.34754 0.05018 -0.00761 0.10956 -0.09685 42 15 H 1S -0.18090 0.01231 -0.00932 0.08163 0.23704 43 16 C 1S -0.06472 -0.10280 0.05652 0.07709 -0.17740 44 1PX -0.03234 -0.05427 -0.05778 -0.19833 -0.10754 45 1PY 0.03042 0.04886 -0.01404 -0.02269 0.07134 46 1PZ -0.19369 -0.05597 -0.12599 -0.30433 0.01453 47 17 H 1S -0.11466 0.00135 -0.13993 -0.35362 0.13546 48 18 H 1S 0.15591 0.14834 0.05119 0.21470 0.20284 49 19 C 1S -0.06476 -0.10268 -0.05655 -0.07719 -0.17635 50 1PX -0.03211 -0.05426 0.05774 0.19813 -0.10653 51 1PY -0.03039 -0.04880 -0.01411 -0.02291 -0.07122 52 1PZ -0.19363 -0.05619 0.12609 0.30442 0.01553 53 20 H 1S -0.11452 0.00116 0.14003 0.35370 0.13570 54 21 H 1S 0.15582 0.14834 -0.05123 -0.21460 0.20089 55 22 H 1S -0.04451 0.08728 0.00985 0.14785 0.38071 56 23 H 1S -0.04465 0.08730 -0.00964 -0.14744 0.38232 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.02117 -0.01836 0.02274 -0.00304 -0.01987 2 1PX 0.02975 0.00656 0.00787 -0.01242 0.00022 3 1PY -0.04325 0.01631 -0.03874 0.02330 0.01865 4 1PZ -0.03089 0.00900 -0.02843 0.00086 0.00410 5 2 O 1S 0.00404 0.00142 0.00121 -0.00010 0.00158 6 1PX -0.00115 0.00410 -0.00379 0.00609 0.00542 7 1PY 0.00847 0.00189 0.00330 -0.00526 -0.00099 8 1PZ 0.00072 -0.00572 0.00625 0.00135 -0.00657 9 3 C 1S -0.00003 -0.00032 0.00000 0.00000 0.01391 10 1PX 0.00000 -0.00087 0.00000 0.00000 0.00217 11 1PY 0.00870 -0.00001 0.00803 -0.00699 0.00000 12 1PZ 0.00010 -0.00203 0.00000 0.00000 0.01400 13 4 C 1S -0.02062 -0.01834 -0.02269 0.00306 -0.01987 14 1PX -0.02965 0.00660 -0.00786 0.01242 0.00023 15 1PY -0.04269 -0.01624 -0.03869 0.02332 -0.01859 16 1PZ 0.03057 0.00897 0.02841 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17 H 1S 0.00000 0.87073 48 18 H 1S 0.00000 0.00000 0.85783 49 19 C 1S 0.00000 0.00000 0.00000 1.08632 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07747 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.00095 52 1PZ 0.00000 1.09984 53 20 H 1S 0.00000 0.00000 0.87073 54 21 H 1S 0.00000 0.00000 0.00000 0.85782 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86794 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86794 Gross orbital populations: 1 1 1 C 1S 1.12965 2 1PX 0.88922 3 1PY 0.97600 4 1PZ 0.99898 5 2 O 1S 1.85724 6 1PX 1.45289 7 1PY 1.40151 8 1PZ 1.71422 9 3 C 1S 1.12671 10 1PX 0.96822 11 1PY 0.68783 12 1PZ 1.00380 13 4 C 1S 1.12966 14 1PX 0.88923 15 1PY 0.97599 16 1PZ 0.99900 17 5 H 1S 0.82533 18 6 H 1S 0.87191 19 7 H 1S 0.87367 20 8 H 1S 0.82534 21 9 O 1S 1.85725 22 1PX 1.45285 23 1PY 1.40150 24 1PZ 1.71431 25 10 C 1S 1.12078 26 1PX 0.95952 27 1PY 1.04873 28 1PZ 0.96769 29 11 C 1S 1.12079 30 1PX 0.95943 31 1PY 1.04872 32 1PZ 0.96763 33 12 C 1S 1.10352 34 1PX 1.05077 35 1PY 1.00039 36 1PZ 1.01972 37 13 H 1S 0.85669 38 14 C 1S 1.10352 39 1PX 1.05087 40 1PY 1.00039 41 1PZ 1.01975 42 15 H 1S 0.85668 43 16 C 1S 1.08631 44 1PX 1.07751 45 1PY 1.00092 46 1PZ 1.09979 47 17 H 1S 0.87073 48 18 H 1S 0.85783 49 19 C 1S 1.08632 50 1PX 1.07747 51 1PY 1.00095 52 1PZ 1.09984 53 20 H 1S 0.87073 54 21 H 1S 0.85782 55 22 H 1S 0.86794 56 23 H 1S 0.86794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993859 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.425860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.786560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993874 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825339 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425905 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.096717 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.096573 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856693 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174536 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856684 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264531 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870735 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857830 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.264571 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867937 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867939 Mulliken charges: 1 1 C 0.006141 2 O -0.425860 3 C 0.213440 4 C 0.006126 5 H 0.174672 6 H 0.128095 7 H 0.126327 8 H 0.174661 9 O -0.425905 10 C -0.096717 11 C -0.096573 12 C -0.174403 13 H 0.143307 14 C -0.174536 15 H 0.143316 16 C -0.264531 17 H 0.129265 18 H 0.142170 19 C -0.264571 20 H 0.129270 21 H 0.142181 22 H 0.132063 23 H 0.132061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180814 2 O -0.425860 3 C 0.467862 4 C 0.180787 9 O -0.425905 10 C 0.035346 11 C 0.035488 12 C -0.031096 14 C -0.031220 16 C 0.006904 19 C 0.006880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4153 N-N= 3.821403986993D+02 E-N=-6.880735612450D+02 KE=-3.752888008749D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165558 -1.023684 2 O -1.086763 -1.118410 3 O -1.057410 -0.868338 4 O -0.964274 -0.969540 5 O -0.953676 -0.967549 6 O -0.944921 -0.984037 7 O -0.867810 -0.803180 8 O -0.801061 -0.735973 9 O -0.787714 -0.817672 10 O -0.765499 -0.794924 11 O -0.658259 -0.633334 12 O -0.634242 -0.606792 13 O -0.621547 -0.602741 14 O -0.602475 -0.640985 15 O -0.583665 -0.555595 16 O -0.567797 -0.543433 17 O -0.552646 -0.507339 18 O -0.528802 -0.499506 19 O -0.502941 -0.527605 20 O -0.499280 -0.493922 21 O -0.493851 -0.487881 22 O -0.486207 -0.342738 23 O -0.463790 -0.415814 24 O -0.461714 -0.470796 25 O -0.443934 -0.403937 26 O -0.429387 -0.448087 27 O -0.423912 -0.445382 28 O -0.388790 -0.382062 29 O -0.308448 -0.370859 30 O -0.298959 -0.302325 31 V 0.016332 -0.300422 32 V 0.017870 -0.285196 33 V 0.061147 -0.190745 34 V 0.083466 -0.151131 35 V 0.089341 -0.257396 36 V 0.113458 -0.133737 37 V 0.143969 -0.214545 38 V 0.148817 -0.227471 39 V 0.162435 -0.159690 40 V 0.168114 -0.154251 41 V 0.173746 -0.219015 42 V 0.184890 -0.270749 43 V 0.185579 -0.196648 44 V 0.188634 -0.267244 45 V 0.192296 -0.245693 46 V 0.199771 -0.225998 47 V 0.207498 -0.259817 48 V 0.208366 -0.240236 49 V 0.212165 -0.257043 50 V 0.217986 -0.270276 51 V 0.219143 -0.261651 52 V 0.227085 -0.263244 53 V 0.230034 -0.261825 54 V 0.236029 -0.243499 55 V 0.239534 -0.246720 56 V 0.241073 -0.215531 Total kinetic energy from orbitals=-3.752888008749D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C9H12O2|GA714|22-Nov-2016| 0||# opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.8157976994,0.0818030564,0.03461 38191|O,-0.3059017799,-0.4247372792,0.7255440074|C,-0.9822978867,0.708 8884756,1.3328343549|C,0.7926147555,1.4801577274,0.0811703897|H,1.1578 620692,-0.602687801,-0.7179119955|H,-2.0263413032,0.7027032917,0.99567 59944|H,-0.8204276597,0.675507454,2.418180462|H,1.1107136103,2.2239861 697,-0.6240886827|O,-0.3446551953,1.9021585003,0.8028463182|C,2.434581 7568,-0.589744008,1.2666845857|C,2.3890719543,2.1217447096,1.356952278 7|C,2.0285633334,0.0172810713,2.4473845835|H,1.5725185626,-0.562685161 8,3.2443145653|C,2.0049378433,1.4242826159,2.4942496701|H,1.5305928686 ,1.9343518623,3.3274643531|C,3.5186688802,0.0422297385,0.4265892092|H, 3.4668590961,-0.3096214087,-0.6203408449|H,4.4965519277,-0.3201726098, 0.8104998492|C,3.4930469695,1.5837183036,0.4782046492|H,3.4289820344,2 .0029182593,-0.5429161684|H,4.4585770552,1.9518644217,0.8871132807|H,2 .2986051772,-1.6615294719,1.1281603839|H,2.217105031,3.1952120632,1.28 98471369||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061537|RMSD=3.855e -009|RMSF=9.841e-006|Dipole=0.455043,0.0181833,-0.3204291|PG=C01 [X(C9 H12O2)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:27:15 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Endo\EndoMOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8157976994,0.0818030564,0.0346138191 O,0,-0.3059017799,-0.4247372792,0.7255440074 C,0,-0.9822978867,0.7088884756,1.3328343549 C,0,0.7926147555,1.4801577274,0.0811703897 H,0,1.1578620692,-0.602687801,-0.7179119955 H,0,-2.0263413032,0.7027032917,0.9956759944 H,0,-0.8204276597,0.675507454,2.418180462 H,0,1.1107136103,2.2239861697,-0.6240886827 O,0,-0.3446551953,1.9021585003,0.8028463182 C,0,2.4345817568,-0.589744008,1.2666845857 C,0,2.3890719543,2.1217447096,1.3569522787 C,0,2.0285633334,0.0172810713,2.4473845835 H,0,1.5725185626,-0.5626851618,3.2443145653 C,0,2.0049378433,1.4242826159,2.4942496701 H,0,1.5305928686,1.9343518623,3.3274643531 C,0,3.5186688802,0.0422297385,0.4265892092 H,0,3.4668590961,-0.3096214087,-0.6203408449 H,0,4.4965519277,-0.3201726098,0.8104998492 C,0,3.4930469695,1.5837183036,0.4782046492 H,0,3.4289820344,2.0029182593,-0.5429161684 H,0,4.4585770552,1.9518644217,0.8871132807 H,0,2.2986051772,-1.6615294719,1.1281603839 H,0,2.217105031,3.1952120632,1.2898471369 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3993 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1423 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4531 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0972 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4531 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1419 calculate D2E/DX2 analytically ! ! R12 R(5,17) 2.3296 calculate D2E/DX2 analytically ! ! R13 R(8,20) 2.3302 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.3883 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.5101 calculate D2E/DX2 analytically ! ! R16 R(10,22) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3883 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(11,23) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.086 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.408 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.086 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.5426 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.1057 calculate D2E/DX2 analytically ! ! R27 R(19,21) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.219 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.5705 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 101.9163 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.7554 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 107.8567 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 87.8506 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.1299 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 108.0671 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 108.7124 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 106.4971 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 116.3552 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 108.0671 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 108.7144 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 131.7446 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 109.216 calculate D2E/DX2 analytically ! ! A16 A(1,4,11) 107.8663 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 111.5665 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 87.8734 calculate D2E/DX2 analytically ! ! A19 A(9,4,11) 101.9141 calculate D2E/DX2 analytically ! ! A20 A(1,5,17) 101.906 calculate D2E/DX2 analytically ! ! A21 A(4,8,20) 101.9015 calculate D2E/DX2 analytically ! ! A22 A(3,9,4) 107.13 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 97.5311 calculate D2E/DX2 analytically ! ! A24 A(1,10,16) 95.2399 calculate D2E/DX2 analytically ! ! A25 A(1,10,22) 98.1045 calculate D2E/DX2 analytically ! ! A26 A(12,10,16) 120.0063 calculate D2E/DX2 analytically ! ! A27 A(12,10,22) 120.1253 calculate D2E/DX2 analytically ! ! A28 A(16,10,22) 115.51 calculate D2E/DX2 analytically ! ! A29 A(4,11,14) 97.54 calculate D2E/DX2 analytically ! ! A30 A(4,11,19) 95.2535 calculate D2E/DX2 analytically ! ! A31 A(4,11,23) 98.0961 calculate D2E/DX2 analytically ! ! A32 A(14,11,19) 119.9986 calculate D2E/DX2 analytically ! ! A33 A(14,11,23) 120.1253 calculate D2E/DX2 analytically ! ! A34 A(19,11,23) 115.5119 calculate D2E/DX2 analytically ! ! A35 A(10,12,13) 120.8897 calculate D2E/DX2 analytically ! ! A36 A(10,12,14) 118.0443 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 120.1448 calculate D2E/DX2 analytically ! ! A38 A(11,14,12) 118.0419 calculate D2E/DX2 analytically ! ! A39 A(11,14,15) 120.8904 calculate D2E/DX2 analytically ! ! A40 A(12,14,15) 120.1465 calculate D2E/DX2 analytically ! ! A41 A(10,16,17) 111.0966 calculate D2E/DX2 analytically ! ! A42 A(10,16,18) 107.6406 calculate D2E/DX2 analytically ! ! A43 A(10,16,19) 112.8094 calculate D2E/DX2 analytically ! ! A44 A(17,16,18) 105.3409 calculate D2E/DX2 analytically ! ! A45 A(17,16,19) 110.4201 calculate D2E/DX2 analytically ! ! A46 A(18,16,19) 109.2043 calculate D2E/DX2 analytically ! ! A47 A(5,17,16) 97.2463 calculate D2E/DX2 analytically ! ! A48 A(11,19,16) 112.8082 calculate D2E/DX2 analytically ! ! A49 A(11,19,20) 111.0984 calculate D2E/DX2 analytically ! ! A50 A(11,19,21) 107.639 calculate D2E/DX2 analytically ! ! A51 A(16,19,20) 110.4219 calculate D2E/DX2 analytically ! ! A52 A(16,19,21) 109.2035 calculate D2E/DX2 analytically ! ! A53 A(20,19,21) 105.3408 calculate D2E/DX2 analytically ! ! A54 A(8,20,19) 97.2261 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -5.5215 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -159.1826 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 108.3982 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -146.3933 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -0.0102 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) 109.992 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.0271 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 146.4102 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,11) -103.5876 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) 103.6053 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) -110.0116 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,11) -0.0094 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,17) -144.0348 calculate D2E/DX2 analytically ! ! D14 D(4,1,5,17) 70.1318 calculate D2E/DX2 analytically ! ! D15 D(10,1,5,17) -42.0676 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,12) -57.6611 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,16) -178.9054 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,22) 64.3574 calculate D2E/DX2 analytically ! ! D19 D(4,1,10,12) 57.2645 calculate D2E/DX2 analytically ! ! D20 D(4,1,10,16) -63.9797 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,22) 179.2831 calculate D2E/DX2 analytically ! ! D22 D(5,1,10,12) -169.2588 calculate D2E/DX2 analytically ! ! D23 D(5,1,10,16) 69.4969 calculate D2E/DX2 analytically ! ! D24 D(5,1,10,22) -47.2403 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,6) 124.6458 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -108.2322 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,9) 8.7439 calculate D2E/DX2 analytically ! ! D28 D(2,3,9,4) -8.7499 calculate D2E/DX2 analytically ! ! D29 D(6,3,9,4) -124.6518 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,4) 108.2247 calculate D2E/DX2 analytically ! ! D31 D(1,4,8,20) -70.189 calculate D2E/DX2 analytically ! ! D32 D(9,4,8,20) 144.0154 calculate D2E/DX2 analytically ! ! D33 D(11,4,8,20) 42.0417 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,3) 5.5377 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,3) 159.1671 calculate D2E/DX2 analytically ! ! D36 D(11,4,9,3) -108.3906 calculate D2E/DX2 analytically ! ! D37 D(1,4,11,14) -57.2491 calculate D2E/DX2 analytically ! ! D38 D(1,4,11,19) 63.9918 calculate D2E/DX2 analytically ! ! D39 D(1,4,11,23) -179.2678 calculate D2E/DX2 analytically ! ! D40 D(8,4,11,14) 169.2742 calculate D2E/DX2 analytically ! ! D41 D(8,4,11,19) -69.4849 calculate D2E/DX2 analytically ! ! D42 D(8,4,11,23) 47.2555 calculate D2E/DX2 analytically ! ! D43 D(9,4,11,14) 57.6759 calculate D2E/DX2 analytically ! ! D44 D(9,4,11,19) 178.9167 calculate D2E/DX2 analytically ! ! D45 D(9,4,11,23) -64.3428 calculate D2E/DX2 analytically ! ! D46 D(1,5,17,16) 25.2462 calculate D2E/DX2 analytically ! ! D47 D(4,8,20,19) -25.1916 calculate D2E/DX2 analytically ! ! D48 D(1,10,12,13) 103.9319 calculate D2E/DX2 analytically ! ! D49 D(1,10,12,14) -65.0989 calculate D2E/DX2 analytically ! ! D50 D(16,10,12,13) -155.5395 calculate D2E/DX2 analytically ! ! D51 D(16,10,12,14) 35.4297 calculate D2E/DX2 analytically ! ! D52 D(22,10,12,13) -0.0212 calculate D2E/DX2 analytically ! ! D53 D(22,10,12,14) -169.052 calculate D2E/DX2 analytically ! ! D54 D(1,10,16,17) -56.4786 calculate D2E/DX2 analytically ! ! D55 D(1,10,16,18) -171.3287 calculate D2E/DX2 analytically ! ! D56 D(1,10,16,19) 68.1283 calculate D2E/DX2 analytically ! ! D57 D(12,10,16,17) -158.3049 calculate D2E/DX2 analytically ! ! D58 D(12,10,16,18) 86.845 calculate D2E/DX2 analytically ! ! D59 D(12,10,16,19) -33.6981 calculate D2E/DX2 analytically ! ! D60 D(22,10,16,17) 45.095 calculate D2E/DX2 analytically ! ! D61 D(22,10,16,18) -69.7551 calculate D2E/DX2 analytically ! ! D62 D(22,10,16,19) 169.7018 calculate D2E/DX2 analytically ! ! D63 D(4,11,14,12) 65.1044 calculate D2E/DX2 analytically ! ! D64 D(4,11,14,15) -103.9261 calculate D2E/DX2 analytically ! ! D65 D(19,11,14,12) -35.4438 calculate D2E/DX2 analytically ! ! D66 D(19,11,14,15) 155.5256 calculate D2E/DX2 analytically ! ! D67 D(23,11,14,12) 169.0532 calculate D2E/DX2 analytically ! ! D68 D(23,11,14,15) 0.0226 calculate D2E/DX2 analytically ! ! D69 D(4,11,19,16) -68.1006 calculate D2E/DX2 analytically ! ! D70 D(4,11,19,20) 56.5091 calculate D2E/DX2 analytically ! ! D71 D(4,11,19,21) 171.359 calculate D2E/DX2 analytically ! ! D72 D(14,11,19,16) 33.7429 calculate D2E/DX2 analytically ! ! D73 D(14,11,19,20) 158.3526 calculate D2E/DX2 analytically ! ! D74 D(14,11,19,21) -86.7975 calculate D2E/DX2 analytically ! ! D75 D(23,11,19,16) -169.672 calculate D2E/DX2 analytically ! ! D76 D(23,11,19,20) -45.0623 calculate D2E/DX2 analytically ! ! D77 D(23,11,19,21) 69.7877 calculate D2E/DX2 analytically ! ! D78 D(10,12,14,11) -0.0002 calculate D2E/DX2 analytically ! ! D79 D(10,12,14,15) 169.1151 calculate D2E/DX2 analytically ! ! D80 D(13,12,14,11) -169.1157 calculate D2E/DX2 analytically ! ! D81 D(13,12,14,15) -0.0005 calculate D2E/DX2 analytically ! ! D82 D(10,16,17,5) 31.8344 calculate D2E/DX2 analytically ! ! D83 D(18,16,17,5) 148.1079 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,5) -94.1108 calculate D2E/DX2 analytically ! ! D85 D(10,16,19,11) -0.0282 calculate D2E/DX2 analytically ! ! D86 D(10,16,19,20) -125.0069 calculate D2E/DX2 analytically ! ! D87 D(10,16,19,21) 119.6129 calculate D2E/DX2 analytically ! ! D88 D(17,16,19,11) 124.9477 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,20) -0.031 calculate D2E/DX2 analytically ! ! D90 D(17,16,19,21) -115.4112 calculate D2E/DX2 analytically ! ! D91 D(18,16,19,11) -119.6725 calculate D2E/DX2 analytically ! ! D92 D(18,16,19,20) 115.3488 calculate D2E/DX2 analytically ! ! D93 D(18,16,19,21) -0.0314 calculate D2E/DX2 analytically ! ! D94 D(11,19,20,8) -31.8586 calculate D2E/DX2 analytically ! ! D95 D(16,19,20,8) 94.0878 calculate D2E/DX2 analytically ! ! D96 D(21,19,20,8) -148.131 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 0.815798 0.081803 0.034614 2 8 0 -0.305902 -0.424737 0.725544 3 6 0 -0.982298 0.708888 1.332834 4 6 0 0.792615 1.480158 0.081170 5 1 0 1.157862 -0.602688 -0.717912 6 1 0 -2.026341 0.702703 0.995676 7 1 0 -0.820428 0.675507 2.418180 8 1 0 1.110714 2.223986 -0.624089 9 8 0 -0.344655 1.902159 0.802846 10 6 0 2.434582 -0.589744 1.266685 11 6 0 2.389072 2.121745 1.356952 12 6 0 2.028563 0.017281 2.447385 13 1 0 1.572519 -0.562685 3.244315 14 6 0 2.004938 1.424283 2.494250 15 1 0 1.530593 1.934352 3.327464 16 6 0 3.518669 0.042230 0.426589 17 1 0 3.466859 -0.309621 -0.620341 18 1 0 4.496552 -0.320173 0.810500 19 6 0 3.493047 1.583718 0.478205 20 1 0 3.428982 2.002918 -0.542916 21 1 0 4.458577 1.951864 0.887113 22 1 0 2.298605 -1.661529 1.128160 23 1 0 2.217105 3.195212 1.289847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411445 0.000000 3 C 2.304726 1.453073 0.000000 4 C 1.399322 2.291415 2.304742 0.000000 5 H 1.073234 2.063453 3.241308 2.260572 0.000000 6 H 3.063807 2.074610 1.097151 3.063865 3.844422 7 H 2.951459 2.083337 1.097858 2.951438 3.922052 8 H 2.260490 3.293030 3.241260 1.073246 2.828624 9 O 2.291403 2.328502 1.453055 1.411483 3.293102 10 C 2.142297 2.798269 3.655939 2.895858 2.359831 11 C 2.895709 3.761134 3.655527 2.141945 3.639158 12 C 2.701190 2.934253 3.284178 3.044100 3.340896 13 H 3.360085 3.145107 3.434784 3.845379 3.984066 14 C 3.044029 3.447778 3.283938 2.701074 3.891546 15 H 3.845222 3.963332 3.434375 3.359960 4.789631 16 C 2.731432 3.864553 4.639441 3.101342 2.701705 17 H 2.758678 4.007291 4.964600 3.293480 2.329565 18 H 3.783059 4.804343 5.599071 4.182375 3.682758 19 C 3.101642 4.304310 4.639443 2.731427 3.415283 20 H 3.294383 4.631615 4.965113 2.759202 3.460895 21 H 4.182550 5.326781 5.598819 3.783032 4.471752 22 H 2.536488 2.911222 4.052789 3.637911 2.414627 23 H 3.637663 4.448374 4.052139 2.536037 4.424606 6 7 8 9 10 6 H 0.000000 7 H 1.865070 0.000000 8 H 3.844353 3.922052 0.000000 9 O 2.074595 2.083347 2.063447 0.000000 10 C 4.652279 3.677212 3.639331 3.761500 0.000000 11 C 4.651889 3.676778 2.359910 2.797948 2.713373 12 C 4.361137 2.924186 3.891779 3.448106 1.388302 13 H 4.428247 2.818122 4.789921 3.963808 2.157523 14 C 4.360919 2.923891 3.341137 2.934246 2.397460 15 H 4.427864 2.817585 3.984339 3.145042 3.381578 16 C 5.613130 4.816143 3.415001 4.304205 1.510098 17 H 5.814771 5.346393 3.459856 4.630883 2.169085 18 H 6.605203 5.643252 4.471542 5.326922 2.128966 19 C 5.613164 4.816058 2.701945 3.864551 2.542831 20 H 5.815357 5.346737 2.330199 4.007689 3.314421 21 H 6.605025 5.642796 3.683201 4.804229 3.271147 22 H 4.930752 4.105394 4.424782 4.448879 1.089221 23 H 4.930109 4.104711 2.414649 2.910631 3.791270 11 12 13 14 15 11 C 0.000000 12 C 2.397452 0.000000 13 H 3.381576 1.086018 0.000000 14 C 1.388329 1.407980 2.167400 0.000000 15 H 2.157550 2.167412 2.498773 1.086011 0.000000 16 C 2.542823 2.510906 3.477499 2.911472 3.993451 17 H 3.314039 3.403895 4.311395 3.852832 4.936569 18 H 3.271550 2.980643 3.812117 3.476533 4.496099 19 C 1.510109 2.911376 3.993350 2.510842 3.477420 20 H 2.169109 3.853028 4.936790 3.403983 4.311430 21 H 2.128957 3.475921 4.495408 2.980197 3.811655 22 H 3.791265 2.152134 2.492543 3.387429 4.284524 23 H 1.089224 3.387431 4.284533 2.152160 2.492579 16 17 18 19 20 16 C 0.000000 17 H 1.105688 0.000000 18 H 1.111296 1.762862 0.000000 19 C 1.542565 2.189115 2.177669 0.000000 20 H 2.189129 2.314145 2.892783 1.105677 0.000000 21 H 2.177663 2.893137 2.273646 1.111299 1.762855 22 H 2.209876 2.499946 2.594440 3.518631 4.183112 23 H 3.518605 4.182650 4.217058 2.209910 2.499846 21 22 23 21 H 0.000000 22 H 4.216657 0.000000 23 H 2.594669 4.860116 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 -0.622625 -0.699622 -0.956010 2 8 0 -1.749179 -1.164265 -0.243859 3 6 0 -2.403903 -0.000041 0.328277 4 6 0 -0.622566 0.699699 -0.955871 5 1 0 -0.295489 -1.414286 -1.686810 6 1 0 -3.449514 -0.000066 -0.004048 7 1 0 -2.237396 -0.000085 1.413435 8 1 0 -0.295658 1.414338 -1.686816 9 8 0 -1.749259 1.164237 -0.243796 10 6 0 0.990784 -1.356723 0.290813 11 6 0 0.990340 1.356649 0.291076 12 6 0 0.600483 -0.704207 1.452395 13 1 0 0.138786 -1.249764 2.270097 14 6 0 0.600243 0.703773 1.452556 15 1 0 0.138362 1.249009 2.270361 16 6 0 2.081080 -0.771057 -0.574430 17 1 0 2.018461 -1.156534 -1.608853 18 1 0 3.054697 -1.136716 -0.182843 19 6 0 2.081079 0.771508 -0.573983 20 1 0 2.019021 1.157612 -1.608195 21 1 0 3.054489 1.136929 -0.181649 22 1 0 0.836522 -2.430107 0.188578 23 1 0 0.835743 2.430008 0.189051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533450 1.0814223 0.9942841 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.176590215479 -1.322094770168 -1.806597048825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 -3.305469800584 -2.200142009448 -0.460826149722 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -4.542718866024 -0.000077094974 0.620353329459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.176480011892 1.322239681434 -1.806335243674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.558392492695 -2.672612902839 -3.187609389488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -6.518635961815 -0.000124361155 -0.007649568992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -4.228065806995 -0.000159733161 2.671004665888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.558712327855 2.672711043729 -3.187620798706 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.305621325126 2.200089017190 -0.460708156199 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.872309498369 -2.563834916085 0.549557516899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.871471137949 2.563695961712 0.550054293814 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 1.134748814892 -1.330757634395 2.744627895762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.262267391290 -2.361711510708 4.289862300526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 38 - 41 1.134294579212 1.329939021507 2.744932683636 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 42 - 42 0.261466692731 2.360284672419 4.290360267514 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 3.932670471309 -1.457086031785 -1.085514775955 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 3.814338161200 -2.185531775711 -3.040292358253 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 5.772541479558 -2.148081645715 -0.345523821099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 3.932669934477 1.457939761087 -1.084671517668 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 3.815397076072 2.187568971517 -3.039048348622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 5.772148536396 2.148485112141 -0.343266543211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 1.580798065843 -4.592237508195 0.356361052563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 1.579326135067 4.592049705739 0.357254188560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1403986993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise2\Endo\EndoMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.615374247343E-02 A.U. after 2 cycles NFock= 1 Conv=0.28D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.07D-05 Max=4.58D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.22D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.72D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.22D-09 Max=4.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58366 Alpha occ. eigenvalues -- -0.56780 -0.55265 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46171 -0.44393 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14882 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20837 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08676 -1.05741 -0.96427 -0.95368 1 1 C 1S 0.29774 0.08220 -0.15944 -0.34034 -0.26014 2 1PX -0.13708 0.09792 0.12176 -0.00284 0.00098 3 1PY 0.07174 0.01743 0.11269 -0.07180 -0.05839 4 1PZ 0.09577 -0.00358 -0.07639 0.05882 0.00777 5 2 O 1S 0.46983 -0.14656 -0.62340 0.04744 0.07252 6 1PX 0.06623 0.03275 -0.06256 -0.16037 -0.15747 7 1PY 0.21023 -0.05235 -0.08798 0.04665 0.05137 8 1PZ -0.02416 -0.00929 0.02667 0.13822 0.10530 9 3 C 1S 0.32743 -0.12251 0.00006 0.32606 0.30469 10 1PX 0.15186 -0.02440 0.00001 -0.02604 -0.03258 11 1PY 0.00000 0.00001 0.24858 -0.00001 0.00000 12 1PZ -0.11811 0.03799 0.00000 0.03216 0.00047 13 4 C 1S 0.29771 0.08225 0.15946 -0.34033 -0.26015 14 1PX -0.13707 0.09791 -0.12179 -0.00282 0.00099 15 1PY -0.07176 -0.01740 0.11265 0.07180 0.05838 16 1PZ 0.09573 -0.00355 0.07639 0.05884 0.00779 17 5 H 1S 0.07466 0.05557 -0.06660 -0.15771 -0.09781 18 6 H 1S 0.09841 -0.04771 0.00002 0.15063 0.14897 19 7 H 1S 0.10656 -0.03308 0.00002 0.16322 0.12522 20 8 H 1S 0.07465 0.05557 0.06660 -0.15771 -0.09782 21 9 O 1S 0.46976 -0.14647 0.62346 0.04741 0.07252 22 1PX 0.06623 0.03276 0.06256 -0.16037 -0.15748 23 1PY -0.21021 0.05234 -0.08802 -0.04666 -0.05139 24 1PZ -0.02414 -0.00929 -0.02664 0.13821 0.10530 25 10 C 1S 0.07845 0.34277 -0.04740 0.07192 -0.02307 26 1PX -0.01941 0.03422 0.01567 -0.03912 0.12766 27 1PY 0.02805 0.10656 0.00218 0.03776 -0.01318 28 1PZ -0.00057 0.01498 0.00396 0.14880 -0.11353 29 11 C 1S 0.07847 0.34279 0.04737 0.07189 -0.02314 30 1PX -0.01942 0.03427 -0.01569 -0.03909 0.12767 31 1PY -0.02806 -0.10655 0.00220 -0.03781 0.01324 32 1PZ -0.00057 0.01497 -0.00397 0.14878 -0.11349 33 12 C 1S 0.07832 0.31894 -0.02257 0.34707 -0.26126 34 1PX -0.00693 0.04181 0.00276 -0.00624 0.03273 35 1PY 0.01519 0.05629 0.01636 0.08237 -0.06038 36 1PZ -0.03268 -0.10650 0.01277 0.00627 -0.00113 37 13 H 1S 0.02534 0.09113 -0.01100 0.14469 -0.11126 38 14 C 1S 0.07833 0.31893 0.02254 0.34704 -0.26127 39 1PX -0.00693 0.04183 -0.00277 -0.00622 0.03271 40 1PY -0.01518 -0.05626 0.01637 -0.08239 0.06038 41 1PZ -0.03269 -0.10652 -0.01276 0.00626 -0.00110 42 15 H 1S 0.02534 0.09112 0.01099 0.14468 -0.11126 43 16 C 1S 0.05195 0.35853 -0.01639 -0.16206 0.36149 44 1PX -0.01962 -0.06175 0.00806 -0.01085 0.05267 45 1PY 0.00818 0.05600 0.01025 -0.02741 0.06888 46 1PZ 0.00953 0.05338 -0.00312 0.05523 -0.03081 47 17 H 1S 0.02105 0.13600 -0.00917 -0.09973 0.16265 48 18 H 1S 0.01688 0.13861 -0.00629 -0.06354 0.16940 49 19 C 1S 0.05195 0.35854 0.01633 -0.16202 0.36146 50 1PX -0.01963 -0.06176 -0.00806 -0.01086 0.05268 51 1PY -0.00819 -0.05603 0.01025 0.02740 -0.06888 52 1PZ 0.00952 0.05334 0.00312 0.05524 -0.03085 53 20 H 1S 0.02105 0.13599 0.00915 -0.09970 0.16266 54 21 H 1S 0.01688 0.13863 0.00627 -0.06351 0.16937 55 22 H 1S 0.02762 0.10993 -0.02649 0.00900 -0.00930 56 23 H 1S 0.02764 0.10993 0.02649 0.00898 -0.00934 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 C 1S 0.08322 0.24789 0.34479 0.06163 -0.04205 2 1PX 0.05072 0.12910 -0.02468 -0.01350 0.06119 3 1PY -0.05950 0.21366 -0.23463 -0.04139 -0.08079 4 1PZ 0.00330 -0.09960 -0.04241 0.01745 0.03659 5 2 O 1S -0.09225 -0.37001 -0.11798 -0.03478 0.03684 6 1PX 0.05369 -0.09858 0.30256 0.08114 -0.01429 7 1PY -0.02196 0.16918 -0.06441 -0.01486 -0.03688 8 1PZ -0.02391 0.08002 -0.23244 -0.04216 0.03668 9 3 C 1S -0.00001 0.44580 0.00002 0.00002 0.03931 10 1PX 0.00000 -0.09703 -0.00002 -0.00002 -0.02292 11 1PY 0.06679 -0.00004 0.28201 0.06814 0.00006 12 1PZ -0.00001 0.08247 0.00001 -0.00001 0.01775 13 4 C 1S -0.08318 0.24791 -0.34476 -0.06154 -0.04216 14 1PX -0.05073 0.12910 0.02471 0.01348 0.06122 15 1PY -0.05952 -0.21363 -0.23464 -0.04146 0.08070 16 1PZ -0.00335 -0.09963 0.04239 -0.01751 0.03664 17 5 H 1S 0.07482 0.10066 0.25994 0.02601 0.01407 18 6 H 1S 0.00000 0.23735 0.00001 0.00002 0.02863 19 7 H 1S -0.00001 0.23522 0.00001 0.00000 0.01922 20 8 H 1S -0.07478 0.10068 -0.25991 -0.02599 0.01396 21 9 O 1S 0.09226 -0.37008 0.11793 0.03471 0.03686 22 1PX -0.05368 -0.09854 -0.30256 -0.08116 -0.01441 23 1PY -0.02197 -0.16917 -0.06445 -0.01492 0.03684 24 1PZ 0.02389 0.07997 0.23242 0.04211 0.03679 25 10 C 1S 0.45040 -0.01734 -0.08678 0.05578 0.36694 26 1PX 0.02343 -0.03105 -0.02985 -0.18347 -0.01680 27 1PY -0.01792 0.00424 -0.00678 0.00333 -0.13521 28 1PZ 0.01947 -0.02972 -0.10388 0.23227 -0.02724 29 11 C 1S -0.45040 -0.01732 0.08665 -0.05588 0.36695 30 1PX -0.02346 -0.03108 0.02987 0.18352 -0.01678 31 1PY -0.01794 -0.00425 -0.00686 0.00340 0.13521 32 1PZ -0.01947 -0.02971 0.10391 -0.23222 -0.02724 33 12 C 1S 0.22652 -0.04022 -0.13039 0.27368 -0.19909 34 1PX 0.03163 -0.01984 -0.01667 -0.02368 0.07303 35 1PY -0.16125 -0.00338 0.08817 -0.18280 -0.22223 36 1PZ -0.09488 -0.00557 0.01033 -0.01482 -0.21608 37 13 H 1S 0.10206 -0.01395 -0.07689 0.17635 -0.13886 38 14 C 1S -0.22648 -0.04018 0.13047 -0.27368 -0.19913 39 1PX -0.03159 -0.01985 0.01662 0.02376 0.07297 40 1PY -0.16129 0.00340 0.08809 -0.18282 0.22227 41 1PZ 0.09484 -0.00557 -0.01025 0.01482 -0.21603 42 15 H 1S -0.10204 -0.01393 0.07694 -0.17635 -0.13889 43 16 C 1S 0.24936 -0.05793 -0.00997 -0.35332 -0.14474 44 1PX -0.06395 -0.03200 -0.00618 -0.02912 -0.16662 45 1PY -0.14716 -0.00951 0.00655 0.19066 -0.15116 46 1PZ 0.05245 -0.01772 -0.03331 0.03601 0.11403 47 17 H 1S 0.11792 -0.01042 0.01812 -0.21519 -0.09227 48 18 H 1S 0.11725 -0.04282 -0.01538 -0.19979 -0.09841 49 19 C 1S -0.24940 -0.05799 0.01001 0.35337 -0.14466 50 1PX 0.06398 -0.03200 0.00620 0.02918 -0.16666 51 1PY -0.14712 0.00949 0.00651 0.19063 0.15113 52 1PZ -0.05250 -0.01771 0.03328 -0.03592 0.11406 53 20 H 1S -0.11794 -0.01047 -0.01808 0.21523 -0.09224 54 21 H 1S -0.11726 -0.04285 0.01541 0.19981 -0.09834 55 22 H 1S 0.21565 -0.00747 -0.02310 0.02648 0.25165 56 23 H 1S -0.21565 -0.00747 0.02299 -0.02656 0.25166 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60247 -0.58366 1 1 C 1S -0.06105 -0.01200 0.03058 -0.04218 0.04316 2 1PX -0.09783 0.01030 0.16209 -0.12386 -0.17901 3 1PY 0.25560 -0.00601 -0.10673 0.03089 -0.14726 4 1PZ 0.21790 0.18944 0.04903 0.05840 0.02777 5 2 O 1S -0.14880 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0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.04872 32 1PZ 0.00000 0.96763 33 12 C 1S 0.00000 0.00000 1.10352 34 1PX 0.00000 0.00000 0.00000 1.05077 35 1PY 0.00000 0.00000 0.00000 0.00000 1.00039 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.01972 37 13 H 1S 0.00000 0.85669 38 14 C 1S 0.00000 0.00000 1.10352 39 1PX 0.00000 0.00000 0.00000 1.05087 40 1PY 0.00000 0.00000 0.00000 0.00000 1.00039 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.01975 42 15 H 1S 0.00000 0.85668 43 16 C 1S 0.00000 0.00000 1.08631 44 1PX 0.00000 0.00000 0.00000 1.07751 45 1PY 0.00000 0.00000 0.00000 0.00000 1.00092 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.09979 47 17 H 1S 0.00000 0.87073 48 18 H 1S 0.00000 0.00000 0.85783 49 19 C 1S 0.00000 0.00000 0.00000 1.08632 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07747 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.00095 52 1PZ 0.00000 1.09984 53 20 H 1S 0.00000 0.00000 0.87073 54 21 H 1S 0.00000 0.00000 0.00000 0.85782 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86794 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86794 Gross orbital populations: 1 1 1 C 1S 1.12965 2 1PX 0.88922 3 1PY 0.97600 4 1PZ 0.99898 5 2 O 1S 1.85724 6 1PX 1.45289 7 1PY 1.40151 8 1PZ 1.71422 9 3 C 1S 1.12671 10 1PX 0.96822 11 1PY 0.68783 12 1PZ 1.00380 13 4 C 1S 1.12966 14 1PX 0.88923 15 1PY 0.97599 16 1PZ 0.99900 17 5 H 1S 0.82533 18 6 H 1S 0.87191 19 7 H 1S 0.87367 20 8 H 1S 0.82534 21 9 O 1S 1.85725 22 1PX 1.45285 23 1PY 1.40150 24 1PZ 1.71431 25 10 C 1S 1.12078 26 1PX 0.95952 27 1PY 1.04873 28 1PZ 0.96769 29 11 C 1S 1.12079 30 1PX 0.95943 31 1PY 1.04872 32 1PZ 0.96763 33 12 C 1S 1.10352 34 1PX 1.05077 35 1PY 1.00039 36 1PZ 1.01972 37 13 H 1S 0.85669 38 14 C 1S 1.10352 39 1PX 1.05087 40 1PY 1.00039 41 1PZ 1.01975 42 15 H 1S 0.85668 43 16 C 1S 1.08631 44 1PX 1.07751 45 1PY 1.00092 46 1PZ 1.09979 47 17 H 1S 0.87073 48 18 H 1S 0.85783 49 19 C 1S 1.08632 50 1PX 1.07747 51 1PY 1.00095 52 1PZ 1.09984 53 20 H 1S 0.87073 54 21 H 1S 0.85782 55 22 H 1S 0.86794 56 23 H 1S 0.86794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993859 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.425860 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.786560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993874 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873673 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825339 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425905 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.096717 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.096573 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856693 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174536 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856684 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264531 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870735 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857830 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.264571 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857819 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867937 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867939 Mulliken charges: 1 1 C 0.006141 2 O -0.425860 3 C 0.213440 4 C 0.006126 5 H 0.174672 6 H 0.128095 7 H 0.126327 8 H 0.174661 9 O -0.425905 10 C -0.096717 11 C -0.096573 12 C -0.174403 13 H 0.143307 14 C -0.174536 15 H 0.143316 16 C -0.264531 17 H 0.129265 18 H 0.142170 19 C -0.264571 20 H 0.129270 21 H 0.142181 22 H 0.132063 23 H 0.132061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180814 2 O -0.425860 3 C 0.467862 4 C 0.180787 9 O -0.425905 10 C 0.035346 11 C 0.035488 12 C -0.031096 14 C -0.031220 16 C 0.006904 19 C 0.006880 APT charges: 1 1 C 0.147755 2 O -0.592470 3 C 0.387537 4 C 0.147466 5 H 0.159939 6 H 0.104251 7 H 0.060216 8 H 0.159990 9 O -0.592371 10 C -0.033974 11 C -0.033752 12 C -0.220409 13 H 0.156501 14 C -0.220719 15 H 0.156524 16 C -0.275259 17 H 0.120275 18 H 0.137782 19 C -0.275294 20 H 0.120292 21 H 0.137782 22 H 0.123984 23 H 0.124009 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.307695 2 O -0.592470 3 C 0.552005 4 C 0.307456 9 O -0.592371 10 C 0.090010 11 C 0.090257 12 C -0.063908 14 C -0.064195 16 C -0.017202 19 C -0.017221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4153 N-N= 3.821403986993D+02 E-N=-6.880735612470D+02 KE=-3.752888008685D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165558 -1.023684 2 O -1.086763 -1.118410 3 O -1.057410 -0.868338 4 O -0.964274 -0.969540 5 O -0.953676 -0.967549 6 O -0.944921 -0.984037 7 O -0.867810 -0.803180 8 O -0.801061 -0.735973 9 O -0.787714 -0.817672 10 O -0.765499 -0.794924 11 O -0.658259 -0.633334 12 O -0.634242 -0.606792 13 O -0.621547 -0.602741 14 O -0.602475 -0.640985 15 O -0.583665 -0.555595 16 O -0.567797 -0.543433 17 O -0.552646 -0.507339 18 O -0.528802 -0.499506 19 O -0.502941 -0.527605 20 O -0.499280 -0.493922 21 O -0.493851 -0.487881 22 O -0.486207 -0.342738 23 O -0.463790 -0.415814 24 O -0.461714 -0.470796 25 O -0.443934 -0.403937 26 O -0.429387 -0.448087 27 O -0.423912 -0.445382 28 O -0.388790 -0.382062 29 O -0.308448 -0.370859 30 O -0.298959 -0.302325 31 V 0.016332 -0.300422 32 V 0.017870 -0.285196 33 V 0.061147 -0.190745 34 V 0.083466 -0.151131 35 V 0.089341 -0.257396 36 V 0.113458 -0.133737 37 V 0.143969 -0.214545 38 V 0.148817 -0.227471 39 V 0.162435 -0.159690 40 V 0.168114 -0.154251 41 V 0.173746 -0.219015 42 V 0.184890 -0.270749 43 V 0.185579 -0.196648 44 V 0.188634 -0.267244 45 V 0.192296 -0.245693 46 V 0.199771 -0.225998 47 V 0.207498 -0.259817 48 V 0.208366 -0.240236 49 V 0.212165 -0.257043 50 V 0.217986 -0.270276 51 V 0.219143 -0.261651 52 V 0.227085 -0.263244 53 V 0.230034 -0.261825 54 V 0.236029 -0.243499 55 V 0.239534 -0.246720 56 V 0.241073 -0.215531 Total kinetic energy from orbitals=-3.752888008685D+01 Exact polarizability: 83.322 -0.001 86.560 2.895 0.004 76.889 Approx polarizability: 57.122 -0.002 83.073 0.858 0.006 68.598 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 --- -935.7922 -2.1509 -1.2017 -0.0345 -0.0081 0.8084 Low frequencies --- 2.6555 77.1125 127.2250 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3981178 6.6527117 9.7219226 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 -- -935.7922 77.1125 127.2250 Red. masses -- 6.6547 3.9373 4.6123 Frc consts -- 3.4335 0.0138 0.0440 IR Inten -- 0.6526 0.0851 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.22 -0.05 -0.07 0.05 -0.04 0.12 -0.08 2 8 0.00 0.01 -0.01 -0.03 0.06 0.16 0.01 0.06 -0.11 3 6 0.02 0.00 -0.01 0.00 0.17 0.00 0.00 0.02 0.00 4 6 0.24 0.13 0.22 0.05 -0.07 -0.05 0.04 0.12 0.08 5 1 -0.28 0.13 -0.30 -0.08 -0.18 0.15 0.16 0.12 0.03 6 1 0.02 0.00 -0.01 0.00 0.15 0.00 0.00 0.04 0.00 7 1 0.00 0.00 -0.01 0.00 0.30 0.00 0.00 -0.11 0.00 8 1 -0.28 -0.13 -0.30 0.08 -0.18 -0.15 -0.16 0.12 -0.03 9 8 0.00 -0.01 -0.01 0.03 0.06 -0.16 -0.01 0.06 0.11 10 6 -0.23 0.07 -0.24 0.16 -0.06 -0.01 0.20 -0.10 0.16 11 6 -0.23 -0.07 -0.24 -0.16 -0.06 0.01 -0.20 -0.10 -0.16 12 6 -0.03 0.11 0.06 0.09 -0.12 -0.01 0.05 -0.04 0.05 13 1 0.20 -0.05 0.08 0.16 -0.19 -0.01 0.05 -0.01 0.08 14 6 -0.03 -0.11 0.06 -0.09 -0.12 0.01 -0.05 -0.04 -0.05 15 1 0.20 0.05 0.08 -0.16 -0.19 0.01 -0.05 -0.01 -0.08 16 6 0.01 0.00 0.00 0.03 0.08 -0.08 0.13 -0.06 0.12 17 1 0.07 0.01 -0.01 -0.09 0.18 -0.11 0.22 -0.23 0.17 18 1 -0.03 -0.02 0.06 0.09 0.07 -0.24 0.17 0.16 0.20 19 6 0.01 0.00 0.00 -0.03 0.08 0.08 -0.13 -0.06 -0.12 20 1 0.07 -0.01 -0.01 0.09 0.18 0.11 -0.22 -0.23 -0.17 21 1 -0.03 0.02 0.06 -0.09 0.07 0.24 -0.17 0.16 -0.20 22 1 -0.03 0.02 0.00 0.26 -0.07 -0.04 0.18 -0.09 0.14 23 1 -0.03 -0.02 0.00 -0.26 -0.07 0.04 -0.18 -0.09 -0.14 4 5 6 A A A Frequencies -- 158.6580 182.4254 203.9684 Red. masses -- 2.9495 2.2857 3.5186 Frc consts -- 0.0437 0.0448 0.0862 IR Inten -- 3.2200 0.0948 7.7960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 0.04 0.02 0.03 -0.02 0.00 0.00 2 8 0.05 0.01 0.00 0.07 0.02 0.10 0.10 -0.01 0.19 3 6 0.22 0.00 0.21 0.00 0.03 0.00 -0.11 0.00 -0.08 4 6 -0.01 0.00 -0.09 -0.04 0.02 -0.03 -0.02 0.00 0.00 5 1 -0.04 0.00 -0.10 -0.02 0.04 -0.01 -0.08 0.00 -0.02 6 1 0.12 0.00 0.54 0.00 -0.06 0.00 0.01 0.00 -0.47 7 1 0.56 0.00 0.16 0.00 0.13 0.00 -0.52 0.00 -0.02 8 1 -0.04 0.00 -0.10 0.02 0.04 0.01 -0.08 0.00 -0.02 9 8 0.05 -0.01 0.00 -0.07 0.02 -0.10 0.10 0.01 0.19 10 6 -0.05 0.00 -0.03 -0.05 -0.01 -0.08 0.01 0.00 -0.07 11 6 -0.05 0.00 -0.03 0.05 -0.01 0.08 0.01 0.00 -0.07 12 6 -0.14 0.00 -0.06 -0.05 -0.07 -0.04 -0.13 0.00 -0.12 13 1 -0.20 0.00 -0.10 -0.12 -0.09 -0.09 -0.25 0.00 -0.19 14 6 -0.14 0.00 -0.06 0.05 -0.07 0.04 -0.13 0.00 -0.12 15 1 -0.20 0.00 -0.10 0.12 -0.09 0.09 -0.25 0.00 -0.19 16 6 0.01 0.00 0.05 0.09 0.01 0.10 0.08 0.00 0.02 17 1 0.09 0.00 0.05 0.39 -0.13 0.14 0.17 0.00 0.02 18 1 -0.02 0.00 0.13 0.03 0.17 0.40 0.05 0.00 0.10 19 6 0.01 0.00 0.05 -0.09 0.01 -0.10 0.08 0.00 0.02 20 1 0.09 0.00 0.05 -0.39 -0.13 -0.14 0.17 0.00 0.02 21 1 -0.02 0.00 0.13 -0.03 0.17 -0.40 0.05 0.00 0.10 22 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 0.04 -0.01 -0.09 23 1 -0.05 0.00 -0.05 0.07 0.00 0.15 0.04 0.01 -0.09 7 8 9 A A A Frequencies -- 224.7124 256.3247 359.3310 Red. masses -- 4.5012 4.4629 2.9001 Frc consts -- 0.1339 0.1728 0.2206 IR Inten -- 0.0084 6.4368 2.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.17 -0.01 0.08 0.00 -0.09 0.10 -0.01 0.15 2 8 0.24 0.02 0.12 0.19 -0.01 0.06 -0.03 0.01 -0.04 3 6 0.00 -0.06 0.00 0.09 0.00 -0.09 0.01 0.00 0.02 4 6 -0.07 0.17 0.01 0.08 0.00 -0.09 0.10 0.01 0.15 5 1 0.13 0.24 -0.05 0.06 -0.01 -0.09 0.12 0.01 0.14 6 1 0.00 -0.30 0.00 0.16 0.00 -0.29 -0.02 0.00 0.10 7 1 0.00 0.07 0.00 -0.11 0.00 -0.06 0.08 0.00 0.01 8 1 -0.13 0.24 0.05 0.06 0.01 -0.09 0.12 -0.01 0.14 9 8 -0.24 0.02 -0.12 0.20 0.01 0.06 -0.03 -0.01 -0.04 10 6 0.01 -0.04 0.04 -0.08 -0.01 0.08 0.11 -0.02 0.06 11 6 -0.01 -0.04 -0.04 -0.08 0.01 0.08 0.11 0.02 0.06 12 6 0.02 0.00 0.02 -0.04 0.00 0.09 -0.15 0.00 -0.05 13 1 0.05 0.01 0.05 0.01 0.00 0.12 -0.32 0.00 -0.15 14 6 -0.02 0.00 -0.02 -0.04 0.00 0.09 -0.15 0.00 -0.05 15 1 -0.05 0.01 -0.05 0.01 0.00 0.12 -0.32 0.00 -0.15 16 6 -0.06 -0.11 -0.08 -0.22 0.00 -0.08 -0.01 0.00 -0.10 17 1 -0.28 -0.01 -0.10 -0.39 0.00 -0.08 -0.21 0.01 -0.09 18 1 -0.03 -0.24 -0.29 -0.15 0.00 -0.26 0.06 -0.01 -0.30 19 6 0.06 -0.11 0.08 -0.22 0.00 -0.08 -0.01 0.00 -0.10 20 1 0.28 -0.01 0.10 -0.39 0.00 -0.08 -0.21 -0.01 -0.09 21 1 0.03 -0.24 0.29 -0.15 0.00 -0.26 0.06 0.01 -0.30 22 1 -0.06 -0.04 0.06 -0.08 -0.01 0.12 0.27 -0.05 0.14 23 1 0.06 -0.04 -0.06 -0.08 0.01 0.12 0.27 0.05 0.14 10 11 12 A A A Frequencies -- 456.2443 527.1646 534.9591 Red. masses -- 2.5009 5.0078 4.4486 Frc consts -- 0.3067 0.8200 0.7501 IR Inten -- 0.5430 1.2137 1.6688 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.08 0.12 -0.01 0.13 0.21 0.01 0.23 2 8 -0.02 0.02 -0.03 -0.02 0.03 -0.05 -0.01 0.05 -0.08 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.09 0.01 -0.08 -0.12 -0.01 -0.13 -0.21 0.01 -0.23 5 1 0.02 0.03 0.01 0.14 -0.05 0.16 0.28 -0.05 0.29 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 -0.01 -0.14 -0.05 -0.16 -0.28 -0.05 -0.29 9 8 0.02 0.02 0.03 0.02 0.03 0.05 0.01 0.05 0.08 10 6 -0.07 0.02 -0.05 0.11 0.03 -0.10 0.00 -0.05 0.08 11 6 0.07 0.02 0.05 -0.11 0.03 0.10 0.00 -0.05 -0.08 12 6 0.19 -0.02 0.08 0.02 0.14 -0.17 -0.13 -0.11 0.06 13 1 0.56 -0.08 0.25 -0.12 0.04 -0.30 -0.28 -0.02 0.02 14 6 -0.19 -0.02 -0.08 -0.02 0.14 0.17 0.13 -0.11 -0.06 15 1 -0.56 -0.08 -0.25 0.12 0.04 0.30 0.28 -0.02 -0.01 16 6 0.00 -0.03 0.01 0.16 -0.18 -0.12 -0.06 0.09 0.04 17 1 0.12 -0.05 0.01 0.19 -0.13 -0.14 -0.20 0.11 0.03 18 1 -0.05 -0.02 0.14 0.19 -0.14 -0.17 -0.02 0.06 -0.09 19 6 0.00 -0.03 -0.01 -0.16 -0.18 0.12 0.06 0.09 -0.04 20 1 -0.12 -0.05 -0.01 -0.19 -0.13 0.14 0.20 0.11 -0.03 21 1 0.05 -0.02 -0.14 -0.19 -0.14 0.17 0.02 0.06 0.09 22 1 -0.07 0.01 -0.02 0.06 0.01 0.08 0.17 -0.07 0.05 23 1 0.07 0.01 0.02 -0.06 0.01 -0.08 -0.17 -0.07 -0.05 13 14 15 A A A Frequencies -- 569.8961 695.6772 769.0703 Red. masses -- 5.8588 6.8217 1.2592 Frc consts -- 1.1211 1.9452 0.4388 IR Inten -- 3.3558 0.4104 16.2840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 2 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 3 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 4 6 -0.06 0.00 -0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 5 1 -0.12 -0.02 -0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 6 1 -0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 7 1 -0.02 0.00 0.01 -0.43 0.00 0.22 0.00 0.00 0.00 8 1 -0.12 0.02 -0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 9 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 10 6 0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 11 6 0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 12 6 -0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 -0.10 -0.19 0.05 0.03 0.01 0.02 0.08 0.02 0.04 14 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 15 1 -0.10 0.19 0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 16 6 0.15 0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 17 1 -0.07 -0.04 -0.08 -0.03 0.01 0.00 -0.36 0.26 -0.02 18 1 0.13 -0.12 -0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 19 6 0.15 -0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 20 1 -0.07 0.04 -0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 21 1 0.13 0.12 -0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 22 1 0.03 0.33 -0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 23 1 0.03 -0.33 -0.03 0.04 0.03 0.05 0.05 0.04 0.02 16 17 18 A A A Frequencies -- 778.1738 788.6734 824.0324 Red. masses -- 5.5382 1.1472 2.2526 Frc consts -- 1.9759 0.4204 0.9012 IR Inten -- 1.1588 50.1653 16.0729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.25 0.17 0.02 0.02 0.03 0.08 -0.07 -0.04 2 8 -0.16 -0.14 0.09 0.00 0.01 -0.01 0.01 0.03 -0.01 3 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 4 6 0.11 0.25 -0.17 0.02 -0.02 0.03 -0.08 -0.07 0.04 5 1 -0.16 0.26 0.13 0.11 -0.01 0.10 -0.26 0.10 -0.36 6 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 7 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 1 0.16 0.26 -0.13 0.11 0.01 0.10 0.26 0.10 0.36 9 8 0.16 -0.14 -0.09 0.00 -0.01 -0.01 -0.01 0.03 0.01 10 6 0.04 0.07 0.02 -0.02 0.02 -0.01 0.03 0.11 0.03 11 6 -0.04 0.07 -0.02 -0.02 -0.02 -0.01 -0.03 0.11 -0.03 12 6 0.00 -0.04 0.06 0.06 -0.01 0.01 -0.02 -0.06 0.12 13 1 -0.10 -0.04 -0.01 -0.40 0.06 -0.20 -0.19 -0.02 0.03 14 6 0.00 -0.04 -0.06 0.06 0.01 0.01 0.02 -0.06 -0.12 15 1 0.10 -0.04 0.01 -0.40 -0.06 -0.20 0.19 -0.02 -0.03 16 6 0.05 -0.03 0.00 0.00 -0.01 0.02 0.09 -0.04 -0.01 17 1 -0.05 -0.04 0.00 -0.11 0.07 -0.01 -0.11 -0.05 0.00 18 1 0.09 -0.03 -0.11 0.01 -0.08 -0.10 0.15 -0.05 -0.22 19 6 -0.05 -0.03 0.00 0.00 0.01 0.02 -0.09 -0.04 0.01 20 1 0.05 -0.04 0.00 -0.11 -0.07 -0.01 0.11 -0.05 0.00 21 1 -0.09 -0.03 0.11 0.01 0.08 -0.10 -0.15 -0.05 0.22 22 1 -0.27 0.13 -0.23 -0.40 0.09 -0.25 -0.21 0.16 -0.19 23 1 0.27 0.13 0.23 -0.40 -0.09 -0.25 0.22 0.16 0.19 19 20 21 A A A Frequencies -- 860.7431 862.0918 931.7586 Red. masses -- 1.3666 1.1624 1.6624 Frc consts -- 0.5966 0.5090 0.8503 IR Inten -- 18.4516 13.9946 1.7937 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.02 0.00 0.02 0.01 0.01 -0.02 0.01 2 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 -0.01 -0.02 -0.01 5 1 -0.40 0.26 -0.43 0.35 -0.16 0.35 0.04 -0.01 0.02 6 1 0.00 0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.39 0.25 0.42 0.36 0.16 0.36 -0.04 -0.01 -0.02 9 8 0.03 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 10 6 0.01 -0.07 0.01 -0.03 0.02 -0.02 0.01 -0.08 0.01 11 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.02 -0.01 -0.08 -0.01 12 6 0.01 0.04 -0.04 -0.05 -0.01 -0.04 0.11 0.04 -0.03 13 1 0.01 0.06 -0.02 0.35 -0.05 0.15 -0.26 0.07 -0.21 14 6 -0.01 0.04 0.04 -0.05 0.01 -0.03 -0.11 0.04 0.03 15 1 -0.02 0.05 0.02 0.35 0.05 0.15 0.26 0.07 0.21 16 6 -0.02 0.02 0.01 0.02 0.01 0.02 -0.02 0.03 0.06 17 1 -0.01 0.02 0.02 -0.08 0.12 -0.03 -0.16 0.07 0.05 18 1 -0.01 0.06 0.03 -0.01 -0.14 -0.08 0.04 0.06 -0.08 19 6 0.02 0.02 -0.01 0.02 -0.01 0.02 0.02 0.03 -0.06 20 1 0.02 0.02 -0.02 -0.08 -0.11 -0.03 0.16 0.07 -0.05 21 1 0.01 0.05 -0.03 -0.01 0.14 -0.08 -0.04 0.06 0.08 22 1 0.18 -0.11 0.14 -0.09 0.04 -0.10 -0.49 0.03 -0.27 23 1 -0.18 -0.11 -0.14 -0.10 -0.04 -0.11 0.48 0.03 0.27 22 23 24 A A A Frequencies -- 945.5440 958.4767 970.0056 Red. masses -- 1.4367 1.4857 2.0521 Frc consts -- 0.7568 0.8042 1.1376 IR Inten -- 0.0779 0.0000 56.5233 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 0.01 0.00 0.04 0.01 -0.02 2 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 0.00 3 6 -0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.22 0.00 4 6 0.01 -0.01 0.02 0.01 0.01 0.00 -0.04 0.01 0.02 5 1 -0.12 0.17 -0.20 -0.02 -0.01 0.01 0.39 0.30 -0.14 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 7 1 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 8 1 -0.12 -0.17 -0.20 0.02 -0.01 -0.01 -0.38 0.30 0.14 9 8 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 10 6 0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 11 6 0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 12 6 -0.07 -0.01 0.01 0.10 -0.02 0.06 0.00 0.00 0.01 13 1 0.24 -0.01 0.18 -0.50 0.01 -0.25 -0.01 0.00 0.00 14 6 -0.06 0.01 0.01 -0.10 -0.02 -0.06 0.00 0.00 -0.01 15 1 0.24 0.01 0.18 0.50 0.01 0.25 0.01 0.00 0.00 16 6 0.04 -0.06 -0.05 -0.05 -0.01 -0.05 0.00 0.00 -0.01 17 1 0.05 -0.16 0.00 0.18 -0.05 -0.03 0.04 0.01 -0.02 18 1 0.08 0.08 -0.03 -0.14 -0.04 0.20 -0.02 -0.01 0.02 19 6 0.04 0.06 -0.05 0.05 -0.01 0.05 0.00 0.00 0.01 20 1 0.05 0.16 0.00 -0.18 -0.05 0.03 -0.04 0.01 0.02 21 1 0.08 -0.08 -0.03 0.14 -0.04 -0.20 0.02 -0.01 -0.02 22 1 -0.46 0.05 -0.22 0.22 -0.02 0.16 0.03 -0.01 0.03 23 1 -0.46 -0.05 -0.22 -0.22 -0.02 -0.16 -0.03 -0.01 -0.03 25 26 27 A A A Frequencies -- 992.4063 997.4029 1006.3293 Red. masses -- 1.4933 2.3956 1.6743 Frc consts -- 0.8665 1.4042 0.9990 IR Inten -- 0.7611 4.0108 0.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 0.02 0.04 0.02 -0.01 0.00 2 8 0.02 0.00 0.05 0.03 0.02 -0.01 -0.01 0.01 0.00 3 6 -0.12 0.00 -0.14 -0.05 0.00 -0.01 0.00 -0.01 0.00 4 6 0.02 0.00 -0.01 0.01 -0.02 0.04 -0.02 -0.01 0.00 5 1 -0.02 -0.07 0.04 -0.08 0.20 -0.18 -0.01 0.01 -0.03 6 1 -0.31 0.00 0.64 -0.08 0.00 0.14 0.00 -0.04 0.00 7 1 0.63 0.00 -0.19 0.12 0.00 -0.03 0.00 0.05 0.00 8 1 -0.02 0.07 0.04 -0.08 -0.20 -0.18 0.01 0.01 0.03 9 8 0.02 0.00 0.05 0.03 -0.02 -0.01 0.01 0.01 0.00 10 6 -0.01 -0.01 0.00 0.10 0.07 -0.02 0.03 -0.06 0.05 11 6 -0.01 0.01 0.00 0.10 -0.07 -0.02 -0.03 -0.06 -0.05 12 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.05 0.01 0.03 13 1 -0.02 0.01 0.01 0.17 -0.13 -0.03 0.01 0.18 0.17 14 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.05 0.01 -0.03 15 1 -0.02 -0.01 0.01 0.17 0.13 -0.03 -0.02 0.18 -0.17 16 6 0.01 -0.02 -0.01 -0.11 0.15 0.08 -0.01 0.01 -0.14 17 1 0.01 -0.02 -0.01 -0.07 0.12 0.06 0.42 0.12 -0.16 18 1 0.01 -0.02 -0.01 -0.04 0.22 0.06 -0.08 0.12 0.20 19 6 0.01 0.02 -0.01 -0.11 -0.15 0.08 0.01 0.01 0.14 20 1 0.01 0.02 -0.01 -0.08 -0.12 0.06 -0.42 0.12 0.16 21 1 0.01 0.02 -0.01 -0.04 -0.22 0.06 0.08 0.12 -0.20 22 1 -0.01 -0.01 0.05 0.03 0.13 -0.44 -0.33 0.02 -0.13 23 1 -0.01 0.01 0.05 0.03 -0.13 -0.44 0.33 0.02 0.13 28 29 30 A A A Frequencies -- 1036.7797 1043.7239 1049.3994 Red. masses -- 1.1223 1.7910 2.1144 Frc consts -- 0.7108 1.1495 1.3719 IR Inten -- 4.8535 35.4871 12.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 2 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 -0.02 0.01 0.03 3 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 -0.05 0.00 4 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 0.02 0.04 5 1 0.17 0.09 -0.04 -0.41 -0.42 0.22 0.11 -0.04 0.08 6 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 0.14 0.00 7 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 -0.10 0.00 8 1 -0.17 0.09 0.04 -0.41 0.42 0.22 -0.11 -0.04 -0.08 9 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 0.02 0.01 -0.03 10 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 -0.03 11 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 0.03 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.06 13 1 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.19 0.29 0.13 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.06 15 1 0.01 0.00 0.00 0.04 0.02 0.01 0.19 0.29 -0.13 16 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.13 0.01 -0.01 17 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 0.01 0.27 -0.10 18 1 0.01 0.00 -0.02 0.04 0.11 -0.01 0.22 0.11 -0.25 19 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.13 0.01 0.01 20 1 0.01 0.01 0.00 -0.02 0.04 0.03 -0.01 0.27 0.10 21 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 -0.22 0.11 0.25 22 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 0.14 -0.12 0.19 23 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 -0.14 -0.12 -0.19 31 32 33 A A A Frequencies -- 1064.6784 1091.6378 1111.7074 Red. masses -- 3.9899 2.7104 1.7741 Frc consts -- 2.6647 1.9030 1.2918 IR Inten -- 0.2479 21.4620 15.6427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.02 0.18 -0.13 0.03 0.11 0.06 -0.01 -0.04 2 8 0.13 -0.05 -0.11 0.06 0.14 -0.02 -0.03 -0.05 0.01 3 6 0.00 0.21 0.00 0.10 0.00 -0.10 -0.02 0.00 0.02 4 6 0.18 -0.02 -0.18 -0.13 -0.03 0.11 0.06 0.01 -0.04 5 1 -0.38 0.09 -0.09 0.04 0.34 -0.11 -0.09 -0.13 0.01 6 1 0.00 -0.56 0.00 0.09 0.00 -0.10 -0.02 0.00 0.03 7 1 0.00 0.04 0.00 0.22 0.00 -0.10 -0.07 0.00 0.03 8 1 0.38 0.09 0.09 0.04 -0.33 -0.11 -0.09 0.13 0.01 9 8 -0.13 -0.05 0.11 0.06 -0.14 -0.02 -0.03 0.05 0.01 10 6 -0.04 -0.02 -0.01 -0.03 -0.01 0.01 -0.01 -0.08 0.01 11 6 0.04 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.08 0.01 12 6 0.01 0.00 0.03 0.00 -0.03 0.02 -0.02 -0.07 0.08 13 1 -0.08 0.14 0.08 -0.04 0.01 0.03 -0.07 -0.02 0.08 14 6 -0.01 0.00 -0.03 0.00 0.03 0.02 -0.02 0.07 0.08 15 1 0.08 0.14 -0.08 -0.04 -0.01 0.03 -0.07 0.02 0.08 16 6 0.05 0.00 -0.02 0.02 0.00 -0.04 0.02 0.06 -0.06 17 1 0.03 0.08 -0.04 0.15 0.21 -0.12 0.26 0.34 -0.17 18 1 0.08 0.07 -0.07 -0.18 -0.34 0.13 -0.12 -0.20 0.07 19 6 -0.05 0.00 0.02 0.02 0.00 -0.04 0.02 -0.06 -0.06 20 1 -0.03 0.08 0.04 0.15 -0.21 -0.12 0.26 -0.34 -0.17 21 1 -0.08 0.07 0.07 -0.18 0.34 0.13 -0.12 0.20 0.07 22 1 0.06 -0.03 0.02 0.13 -0.03 -0.02 0.14 -0.06 -0.37 23 1 -0.06 -0.03 -0.02 0.13 0.03 -0.02 0.15 0.06 -0.37 34 35 36 A A A Frequencies -- 1140.7041 1141.6790 1167.4090 Red. masses -- 1.3701 1.1135 2.5692 Frc consts -- 1.0504 0.8551 2.0630 IR Inten -- 4.6120 1.6787 184.4262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 2 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 0.10 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 5 1 0.15 0.06 0.03 -0.01 0.01 -0.02 -0.47 -0.38 0.22 6 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.07 7 1 0.03 0.00 -0.01 0.00 -0.01 0.00 0.07 0.00 0.04 8 1 0.15 -0.06 0.03 0.01 0.01 0.02 -0.47 0.38 0.22 9 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 10 6 -0.07 -0.05 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 11 6 -0.07 0.05 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 12 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 13 1 -0.08 0.11 0.09 0.00 0.01 0.01 -0.01 -0.06 -0.03 14 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 15 1 -0.08 -0.11 0.09 0.00 0.01 -0.01 -0.01 0.06 -0.03 16 6 0.05 0.04 0.00 0.03 0.00 0.06 0.01 -0.02 0.00 17 1 -0.13 -0.26 0.11 0.09 0.42 -0.11 -0.05 -0.06 0.02 18 1 0.23 0.33 -0.21 -0.18 -0.50 0.11 0.00 0.00 0.03 19 6 0.05 -0.04 0.00 -0.03 0.00 -0.06 0.01 0.02 0.00 20 1 -0.13 0.26 0.11 -0.09 0.41 0.11 -0.05 0.06 0.02 21 1 0.23 -0.33 -0.21 0.18 -0.50 -0.11 0.00 0.00 0.03 22 1 0.25 -0.06 -0.26 0.05 0.01 -0.08 0.06 -0.01 -0.07 23 1 0.25 0.06 -0.26 -0.05 0.01 0.08 0.06 0.01 -0.07 37 38 39 A A A Frequencies -- 1173.5307 1190.3304 1192.2915 Red. masses -- 1.2155 1.0331 1.3283 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0132 0.0072 3.4678 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 -0.04 2 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.05 -0.03 3 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 0.04 5 1 -0.07 -0.03 0.00 0.06 0.03 -0.01 -0.37 -0.39 0.20 6 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.35 0.00 7 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 8 1 -0.07 0.03 0.00 -0.06 0.03 0.01 0.37 -0.39 -0.20 9 8 0.01 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 0.03 10 6 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 -0.01 0.00 11 6 0.00 -0.03 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 12 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.07 0.61 0.30 -0.05 0.31 0.16 -0.01 0.06 0.03 14 6 0.00 -0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.07 -0.61 0.30 0.05 0.31 -0.16 0.01 0.06 -0.03 16 6 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 -0.03 -0.18 0.06 -0.01 0.00 0.00 18 1 -0.05 -0.05 0.05 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 19 6 0.01 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.03 -0.18 -0.06 0.01 0.00 0.00 21 1 -0.05 0.05 0.05 0.03 -0.06 0.01 0.01 -0.01 -0.01 22 1 -0.04 0.04 0.02 0.30 0.00 -0.49 0.03 -0.01 -0.05 23 1 -0.04 -0.04 0.02 -0.30 0.00 0.49 -0.03 -0.01 0.05 40 41 42 A A A Frequencies -- 1201.4214 1269.9898 1276.9352 Red. masses -- 1.1078 1.1119 1.5422 Frc consts -- 0.9421 1.0566 1.4816 IR Inten -- 1.8898 15.8610 4.4129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.00 0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 6 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.09 7 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 8 1 0.04 0.00 0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 9 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.02 -0.03 0.02 11 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.02 0.03 0.02 12 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.15 -0.10 14 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.15 -0.10 16 6 0.00 0.04 0.00 0.04 -0.04 -0.04 0.01 0.15 0.00 17 1 0.23 0.37 -0.14 -0.46 0.18 -0.07 0.24 -0.34 0.14 18 1 0.19 0.34 -0.17 -0.07 0.21 0.44 -0.02 -0.30 -0.28 19 6 0.00 -0.04 0.00 -0.04 -0.04 0.04 0.01 -0.15 0.00 20 1 0.23 -0.37 -0.14 0.46 0.18 0.07 0.24 0.34 0.14 21 1 0.19 -0.34 -0.17 0.07 0.21 -0.44 -0.02 0.30 -0.27 22 1 -0.19 -0.01 0.24 0.04 0.01 -0.06 -0.18 -0.02 0.20 23 1 -0.19 0.01 0.24 -0.04 0.01 0.06 -0.18 0.02 0.20 43 44 45 A A A Frequencies -- 1285.3326 1287.3972 1301.8235 Red. masses -- 1.4479 1.1222 1.5250 Frc consts -- 1.4093 1.0959 1.5227 IR Inten -- 39.2327 2.5245 9.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 -0.05 0.04 2 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.05 0.03 -0.03 3 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 -0.13 0.00 4 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.04 5 1 -0.01 0.00 -0.01 0.04 0.02 -0.02 0.11 0.13 -0.08 6 1 0.00 0.00 -0.01 0.17 0.00 -0.67 0.00 0.60 0.00 7 1 0.01 0.00 0.00 0.71 0.00 -0.07 0.00 0.58 0.00 8 1 -0.01 0.00 -0.01 0.04 -0.02 -0.02 -0.11 0.13 0.08 9 8 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.05 0.03 0.03 10 6 -0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 11 6 -0.03 0.03 0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 13 1 0.02 -0.13 -0.08 -0.01 0.02 0.01 0.03 -0.19 -0.11 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 15 1 0.02 0.13 -0.08 -0.01 -0.02 0.01 -0.03 -0.19 0.11 16 6 0.08 0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 -0.45 0.09 -0.01 -0.02 0.02 -0.01 0.06 0.06 -0.03 18 1 -0.09 0.15 0.40 0.00 0.02 0.03 0.04 0.06 -0.04 19 6 0.08 -0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 -0.45 -0.09 -0.02 -0.02 -0.02 -0.01 -0.06 0.06 0.03 21 1 -0.09 -0.15 0.40 0.00 -0.02 0.03 -0.04 0.06 0.04 22 1 -0.15 -0.02 0.17 0.02 0.00 -0.03 0.08 0.00 -0.14 23 1 -0.15 0.02 0.17 0.02 0.00 -0.03 -0.08 0.00 0.14 46 47 48 A A A Frequencies -- 1305.4141 1345.4622 1394.5533 Red. masses -- 1.3634 1.8488 4.6184 Frc consts -- 1.3689 1.9719 5.2919 IR Inten -- 2.3016 17.2373 35.6607 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 2 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 3 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 4 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 5 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 6 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 7 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 8 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 9 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 10 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 11 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 12 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 13 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 14 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 15 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 16 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 17 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 18 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 19 6 0.00 -0.03 0.01 -0.11 0.11 0.09 0.02 0.02 0.00 20 1 -0.12 0.14 0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 21 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 22 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 0.22 23 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 0.22 49 50 51 A A A Frequencies -- 1441.5728 1557.4269 1607.3553 Red. masses -- 3.4394 8.7815 7.9808 Frc consts -- 4.2112 12.5498 12.1484 IR Inten -- 1.2753 17.1320 5.9543 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.36 -0.02 0.02 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 -0.02 -0.01 0.00 5 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 -0.05 0.01 -0.04 6 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 0.05 0.01 0.04 9 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 -0.16 0.15 0.33 11 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 0.16 0.15 -0.33 12 6 0.04 0.21 -0.09 -0.06 0.34 0.18 0.12 -0.19 -0.33 13 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 0.03 0.32 0.05 14 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 -0.12 -0.19 0.33 15 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 -0.03 0.32 -0.05 16 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 0.04 -0.01 -0.04 17 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 0.16 0.10 -0.04 18 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 0.03 0.05 -0.06 19 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 -0.04 -0.01 0.04 20 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 -0.16 0.10 0.04 21 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 -0.03 0.05 0.06 22 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 0.09 0.14 -0.06 23 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 -0.09 0.14 0.06 52 53 54 A A A Frequencies -- 2653.2004 2661.2384 2675.5160 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5945 IR Inten -- 1.5041 25.0288 69.6886 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 8 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 -0.05 0.00 -0.07 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 -0.01 -0.01 6 1 0.00 0.00 0.00 0.61 0.00 0.15 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.08 0.00 0.77 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 8 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 6 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 6 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 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 17 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 18 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.16 19 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 20 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 21 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 55 56 57 A A A Frequencies -- 2699.4911 2737.0354 2738.5969 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9490 1.0324 25.6875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 5 1 0.01 -0.01 -0.02 -0.04 0.08 0.08 -0.09 0.18 0.18 6 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.04 0.08 -0.08 0.09 0.18 -0.18 9 8 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 0.01 0.03 0.00 0.00 0.04 0.01 11 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.04 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.01 0.03 0.04 -0.06 0.06 0.07 -0.11 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.00 0.00 0.01 -0.03 0.04 0.06 -0.06 0.07 0.11 16 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.02 0.01 17 1 0.00 0.00 -0.01 0.03 0.16 0.43 -0.02 -0.10 -0.28 18 1 0.00 0.00 0.00 -0.35 0.13 -0.15 0.22 -0.08 0.09 19 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.01 0.02 -0.01 20 1 0.00 0.00 -0.01 -0.03 0.15 -0.43 0.02 -0.09 0.24 21 1 0.00 0.00 0.00 0.35 0.13 0.15 -0.19 -0.07 -0.08 22 1 0.00 0.00 0.00 -0.05 -0.32 -0.04 -0.07 -0.51 -0.05 23 1 0.00 0.00 0.00 0.05 -0.32 0.03 0.08 -0.52 0.06 58 59 60 A A A Frequencies -- 2738.7443 2742.8116 2748.2361 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6279 4.7458 4.7803 IR Inten -- 39.2589 9.6933 204.9100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 -0.03 2 8 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 -0.01 0.01 -0.02 -0.04 0.03 5 1 0.00 0.00 0.00 0.06 -0.13 -0.13 -0.21 0.42 0.43 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.01 0.01 -0.01 0.06 0.13 -0.13 0.21 0.42 -0.43 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 11 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.06 -0.08 0.11 -0.02 -0.02 0.03 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.06 0.08 0.11 0.02 -0.02 -0.03 16 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.04 0.17 0.48 0.01 0.04 0.12 0.00 0.01 0.04 18 1 -0.38 0.13 -0.16 -0.08 0.03 -0.04 -0.02 0.01 -0.01 19 6 0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.04 -0.18 0.50 0.01 -0.04 0.12 0.00 0.01 -0.04 21 1 -0.40 -0.14 -0.17 -0.08 -0.03 -0.04 0.02 0.01 0.01 22 1 -0.03 -0.18 -0.02 0.09 0.63 0.07 0.04 0.28 0.03 23 1 -0.02 0.15 -0.02 0.09 -0.63 0.07 -0.04 0.28 -0.03 61 62 63 A A A Frequencies -- 2754.8531 2758.5184 2769.1154 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1953 65.8398 57.0976 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 2 8 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 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 -0.21 0.44 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 6 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.21 -0.44 0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 13 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 14 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 15 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 18 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 21 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 22 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 23 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 923.923411668.858861815.11624 X 0.99938 0.00000 -0.03514 Y 0.00000 1.00000 0.00000 Z 0.03514 0.00000 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95335 1.08142 0.99428 1 imaginary frequencies ignored. Zero-point vibrational energy 469021.8 (Joules/Mol) 112.09890 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.95 183.05 228.27 262.47 293.46 (Kelvin) 323.31 368.79 517.00 656.43 758.47 769.69 819.95 1000.92 1106.52 1119.62 1134.72 1185.60 1238.42 1240.36 1340.59 1360.43 1379.03 1395.62 1427.85 1435.04 1447.88 1491.69 1501.68 1509.85 1531.83 1570.62 1599.50 1641.22 1642.62 1679.64 1688.45 1712.62 1715.44 1728.58 1827.23 1837.22 1849.30 1852.28 1873.03 1878.20 1935.82 2006.45 2074.10 2240.79 2312.62 3817.36 3828.92 3849.47 3883.96 3937.98 3940.23 3940.44 3946.29 3954.09 3963.61 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182949 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.696 24.343 Vibration 1 0.599 1.964 3.963 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.687 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525950D-66 -66.279056 -152.613166 Total V=0 0.776083D+16 15.889908 36.587866 Vib (Bot) 0.119135D-79 -79.923962 -184.031723 Vib (Bot) 1 0.267186D+01 0.426814 0.982777 Vib (Bot) 2 0.160350D+01 0.205070 0.472191 Vib (Bot) 3 0.127475D+01 0.105424 0.242747 Vib (Bot) 4 0.110008D+01 0.041423 0.095379 Vib (Bot) 5 0.976084D+00 -0.010513 -0.024207 Vib (Bot) 6 0.878498D+00 -0.056259 -0.129541 Vib (Bot) 7 0.759118D+00 -0.119691 -0.275598 Vib (Bot) 8 0.510316D+00 -0.292161 -0.672726 Vib (Bot) 9 0.373956D+00 -0.427179 -0.983617 Vib (Bot) 10 0.304176D+00 -0.516875 -1.190148 Vib (Bot) 11 0.297573D+00 -0.526407 -1.212097 Vib (Bot) 12 0.270086D+00 -0.568497 -1.309013 Vib (V=0) 0.175793D+03 2.245002 5.169309 Vib (V=0) 1 0.321825D+01 0.507619 1.168836 Vib (V=0) 2 0.217965D+01 0.338387 0.779164 Vib (V=0) 3 0.186930D+01 0.271679 0.625563 Vib (V=0) 4 0.170837D+01 0.232583 0.535542 Vib (V=0) 5 0.159669D+01 0.203222 0.467936 Vib (V=0) 6 0.151082D+01 0.179213 0.412653 Vib (V=0) 7 0.140899D+01 0.148908 0.342872 Vib (V=0) 8 0.121444D+01 0.084375 0.194282 Vib (V=0) 9 0.112437D+01 0.050911 0.117227 Vib (V=0) 10 0.108525D+01 0.035532 0.081815 Vib (V=0) 11 0.108185D+01 0.034167 0.078673 Vib (V=0) 12 0.106828D+01 0.028687 0.066054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598862D+06 5.777326 13.302786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012681 -0.000020050 -0.000004478 2 8 0.000000301 0.000001500 0.000001205 3 6 0.000001309 -0.000000260 0.000003429 4 6 -0.000020509 0.000015832 -0.000014877 5 1 0.000017901 -0.000001890 0.000012170 6 1 0.000000169 0.000000161 -0.000001034 7 1 -0.000000892 0.000000034 0.000000151 8 1 0.000024960 0.000004592 0.000017924 9 8 0.000001655 -0.000000639 0.000004238 10 6 0.000018874 -0.000014915 -0.000021858 11 6 0.000014091 0.000012418 -0.000019323 12 6 -0.000014616 0.000022794 0.000016337 13 1 -0.000000155 0.000000409 0.000000815 14 6 -0.000013102 -0.000020697 0.000008873 15 1 -0.000001300 -0.000000648 0.000000378 16 6 0.000000668 0.000000196 0.000001843 17 1 -0.000005689 0.000003174 0.000001850 18 1 0.000000938 -0.000003101 -0.000004056 19 6 -0.000004505 -0.000000157 0.000003716 20 1 -0.000008815 -0.000004956 -0.000001358 21 1 0.000000061 0.000004591 -0.000003869 22 1 -0.000001136 0.000000772 -0.000002206 23 1 0.000002475 0.000000839 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024960 RMS 0.000009841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023039 RMS 0.000003513 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 --- -0.08963 0.00084 0.00188 0.00251 0.00476 Eigenvalues --- 0.00603 0.00924 0.01086 0.01230 0.01542 Eigenvalues --- 0.01675 0.01762 0.02031 0.02136 0.02372 Eigenvalues --- 0.02511 0.02748 0.02860 0.03141 0.03204 Eigenvalues --- 0.03254 0.03541 0.04014 0.04388 0.05106 Eigenvalues --- 0.05235 0.05364 0.05659 0.05710 0.06032 Eigenvalues --- 0.07034 0.07607 0.08503 0.08892 0.09112 Eigenvalues --- 0.10263 0.10375 0.10486 0.12231 0.18296 Eigenvalues --- 0.22472 0.22476 0.22858 0.23485 0.23897 Eigenvalues --- 0.25135 0.25299 0.25588 0.26398 0.26613 Eigenvalues --- 0.26741 0.27568 0.28149 0.29817 0.29830 Eigenvalues --- 0.30564 0.32194 0.32976 0.35076 0.41937 Eigenvalues --- 0.48701 0.50951 0.57224 Eigenvectors required to have negative eigenvalues: R11 R4 R21 R2 R17 1 0.56180 0.56164 0.15487 -0.15225 -0.13825 R14 D8 D4 D35 D2 1 -0.13820 0.12817 -0.12816 0.10510 -0.10506 Angle between quadratic step and forces= 67.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022662 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 0.00002 0.00002 2.66726 R2 2.64433 0.00001 0.00000 0.00007 0.00007 2.64440 R3 2.02812 0.00000 0.00000 0.00000 0.00000 2.02812 R4 4.04835 0.00000 0.00000 -0.00050 -0.00050 4.04785 R5 2.74591 0.00000 0.00000 -0.00002 -0.00002 2.74589 R6 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R7 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R8 2.74588 0.00000 0.00000 0.00002 0.00002 2.74589 R9 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02812 R10 2.66732 0.00000 0.00000 -0.00005 -0.00005 2.66726 R11 4.04769 0.00000 0.00000 0.00016 0.00016 4.04785 R12 4.40224 0.00000 0.00000 -0.00071 -0.00071 4.40153 R13 4.40344 -0.00001 0.00000 -0.00191 -0.00191 4.40153 R14 2.62351 0.00002 0.00000 0.00009 0.00009 2.62360 R15 2.85367 0.00000 0.00000 0.00000 0.00000 2.85367 R16 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R17 2.62356 0.00002 0.00000 0.00004 0.00004 2.62360 R18 2.85369 0.00000 0.00000 -0.00002 -0.00002 2.85367 R19 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R20 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R21 2.66070 -0.00001 0.00000 -0.00007 -0.00007 2.66063 R22 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R23 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R24 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R25 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R26 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R27 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10003 A1 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A2 1.94727 0.00000 0.00000 0.00005 0.00005 1.94733 A3 1.77878 0.00000 0.00000 0.00009 0.00009 1.77887 A4 2.29957 0.00000 0.00000 -0.00003 -0.00003 2.29954 A5 1.88246 0.00000 0.00000 0.00009 0.00009 1.88255 A6 1.53328 0.00000 0.00000 -0.00014 -0.00014 1.53314 A7 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A8 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88611 A9 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A10 1.85873 0.00000 0.00000 0.00001 0.00001 1.85873 A11 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 A12 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88611 A13 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A14 2.29938 0.00000 0.00000 0.00016 0.00016 2.29954 A15 1.90618 0.00000 0.00000 0.00002 0.00002 1.90620 A16 1.88262 0.00000 0.00000 -0.00008 -0.00008 1.88255 A17 1.94720 0.00000 0.00000 0.00012 0.00012 1.94733 A18 1.53368 -0.00001 0.00000 -0.00054 -0.00054 1.53314 A19 1.77874 0.00000 0.00000 0.00013 0.00013 1.77887 A20 1.77859 0.00000 0.00000 0.00029 0.00029 1.77888 A21 1.77852 0.00000 0.00000 0.00036 0.00036 1.77888 A22 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A23 1.70224 0.00000 0.00000 0.00003 0.00003 1.70227 A24 1.66225 0.00000 0.00000 0.00005 0.00005 1.66230 A25 1.71225 0.00000 0.00000 0.00003 0.00003 1.71228 A26 2.09451 0.00000 0.00000 -0.00001 -0.00001 2.09450 A27 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A28 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A29 1.70239 0.00000 0.00000 -0.00012 -0.00012 1.70227 A30 1.66249 0.00000 0.00000 -0.00019 -0.00019 1.66230 A31 1.71210 0.00000 0.00000 0.00018 0.00018 1.71228 A32 2.09437 0.00000 0.00000 0.00013 0.00013 2.09450 A33 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A34 2.01606 0.00000 0.00000 -0.00004 -0.00004 2.01603 A35 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A36 2.06026 0.00000 0.00000 -0.00002 -0.00002 2.06025 A37 2.09692 0.00000 0.00000 0.00004 0.00004 2.09696 A38 2.06022 0.00000 0.00000 0.00003 0.00003 2.06025 A39 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10991 A40 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A41 1.93900 0.00000 0.00000 -0.00006 -0.00006 1.93894 A42 1.87868 0.00000 0.00000 0.00006 0.00006 1.87874 A43 1.96890 0.00000 0.00000 0.00000 0.00000 1.96889 A44 1.83855 0.00000 0.00000 0.00001 0.00001 1.83855 A45 1.92719 0.00000 0.00000 -0.00007 -0.00007 1.92713 A46 1.90597 0.00000 0.00000 0.00008 0.00008 1.90605 A47 1.69727 0.00000 0.00000 -0.00006 -0.00006 1.69721 A48 1.96888 0.00000 0.00000 0.00002 0.00002 1.96889 A49 1.93903 0.00000 0.00000 -0.00009 -0.00009 1.93894 A50 1.87866 0.00000 0.00000 0.00008 0.00008 1.87874 A51 1.92723 0.00000 0.00000 -0.00010 -0.00010 1.92713 A52 1.90596 0.00000 0.00000 0.00009 0.00009 1.90605 A53 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A54 1.69692 0.00000 0.00000 0.00029 0.00029 1.69721 D1 -0.09637 0.00000 0.00000 -0.00014 -0.00014 -0.09651 D2 -2.77826 0.00000 0.00000 -0.00011 -0.00011 -2.77838 D3 1.89191 0.00000 0.00000 -0.00001 -0.00001 1.89190 D4 -2.55504 -0.00001 0.00000 -0.00047 -0.00047 -2.55551 D5 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D6 1.91972 0.00000 0.00000 0.00030 0.00030 1.92002 D7 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D8 2.55534 0.00001 0.00000 0.00017 0.00017 2.55552 D9 -1.80794 0.00001 0.00000 0.00030 0.00030 -1.80765 D10 1.80825 -0.00001 0.00000 -0.00060 -0.00060 1.80765 D11 -1.92007 0.00000 0.00000 0.00004 0.00004 -1.92002 D12 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D13 -2.51388 0.00000 0.00000 -0.00004 -0.00004 -2.51392 D14 1.22403 -0.00001 0.00000 -0.00001 -0.00001 1.22402 D15 -0.73422 0.00000 0.00000 0.00001 0.00001 -0.73421 D16 -1.00638 0.00000 0.00000 -0.00016 -0.00016 -1.00654 D17 -3.12249 0.00000 0.00000 -0.00016 -0.00016 -3.12265 D18 1.12325 0.00000 0.00000 -0.00018 -0.00018 1.12307 D19 0.99945 0.00000 0.00000 -0.00012 -0.00012 0.99933 D20 -1.11666 0.00000 0.00000 -0.00013 -0.00013 -1.11678 D21 3.12908 0.00000 0.00000 -0.00014 -0.00014 3.12894 D22 -2.95412 0.00000 0.00000 -0.00019 -0.00019 -2.95431 D23 1.21295 0.00000 0.00000 -0.00019 -0.00019 1.21276 D24 -0.82450 0.00000 0.00000 -0.00020 -0.00020 -0.82470 D25 2.17548 0.00000 0.00000 0.00003 0.00003 2.17551 D26 -1.88901 0.00000 0.00000 0.00005 0.00005 -1.88896 D27 0.15261 0.00000 0.00000 0.00005 0.00005 0.15266 D28 -0.15271 0.00000 0.00000 0.00005 0.00005 -0.15266 D29 -2.17558 0.00000 0.00000 0.00007 0.00007 -2.17551 D30 1.88888 0.00000 0.00000 0.00008 0.00008 1.88896 D31 -1.22503 0.00001 0.00000 0.00101 0.00101 -1.22402 D32 2.51354 0.00000 0.00000 0.00038 0.00038 2.51392 D33 0.73377 0.00000 0.00000 0.00044 0.00044 0.73421 D34 0.09665 0.00000 0.00000 -0.00014 -0.00014 0.09651 D35 2.77799 0.00000 0.00000 0.00038 0.00038 2.77837 D36 -1.89177 0.00000 0.00000 -0.00013 -0.00013 -1.89190 D37 -0.99919 0.00000 0.00000 -0.00015 -0.00015 -0.99933 D38 1.11687 0.00000 0.00000 -0.00008 -0.00008 1.11678 D39 -3.12881 0.00000 0.00000 -0.00013 -0.00013 -3.12894 D40 2.95439 0.00000 0.00000 -0.00008 -0.00008 2.95431 D41 -1.21274 0.00000 0.00000 -0.00002 -0.00002 -1.21276 D42 0.82476 0.00000 0.00000 -0.00006 -0.00006 0.82470 D43 1.00663 0.00000 0.00000 -0.00010 -0.00010 1.00654 D44 3.12269 0.00000 0.00000 -0.00003 -0.00003 3.12265 D45 -1.12299 0.00000 0.00000 -0.00008 -0.00008 -1.12307 D46 0.44063 0.00000 0.00000 -0.00015 -0.00015 0.44048 D47 -0.43968 0.00000 0.00000 -0.00080 -0.00080 -0.44048 D48 1.81395 0.00000 0.00000 -0.00001 -0.00001 1.81394 D49 -1.13619 0.00000 0.00000 -0.00007 -0.00007 -1.13626 D50 -2.71468 0.00000 0.00000 0.00006 0.00006 -2.71462 D51 0.61836 0.00000 0.00000 0.00000 0.00000 0.61837 D52 -0.00037 0.00000 0.00000 -0.00006 -0.00006 -0.00043 D53 -2.95051 0.00000 0.00000 -0.00011 -0.00011 -2.95063 D54 -0.98574 0.00000 0.00000 -0.00008 -0.00008 -0.98582 D55 -2.99025 0.00000 0.00000 -0.00009 -0.00009 -2.99033 D56 1.18906 0.00000 0.00000 -0.00022 -0.00022 1.18885 D57 -2.76294 0.00000 0.00000 -0.00014 -0.00014 -2.76308 D58 1.51573 0.00000 0.00000 -0.00015 -0.00015 1.51558 D59 -0.58814 0.00000 0.00000 -0.00028 -0.00028 -0.58842 D60 0.78706 0.00000 0.00000 -0.00003 -0.00003 0.78703 D61 -1.21746 0.00000 0.00000 -0.00003 -0.00003 -1.21749 D62 2.96186 0.00000 0.00000 -0.00016 -0.00016 2.96169 D63 1.13629 0.00000 0.00000 -0.00003 -0.00003 1.13626 D64 -1.81385 0.00000 0.00000 -0.00009 -0.00009 -1.81394 D65 -0.61861 0.00000 0.00000 0.00024 0.00024 -0.61837 D66 2.71443 0.00000 0.00000 0.00018 0.00018 2.71462 D67 2.95053 0.00000 0.00000 0.00009 0.00009 2.95063 D68 0.00039 0.00000 0.00000 0.00003 0.00003 0.00043 D69 -1.18858 0.00000 0.00000 -0.00027 -0.00027 -1.18885 D70 0.98627 0.00000 0.00000 -0.00045 -0.00045 0.98582 D71 2.99078 0.00000 0.00000 -0.00045 -0.00045 2.99033 D72 0.58892 0.00000 0.00000 -0.00050 -0.00050 0.58842 D73 2.76377 0.00000 0.00000 -0.00069 -0.00069 2.76308 D74 -1.51490 0.00000 0.00000 -0.00068 -0.00068 -1.51558 D75 -2.96133 0.00000 0.00000 -0.00036 -0.00036 -2.96170 D76 -0.78649 0.00000 0.00000 -0.00055 -0.00055 -0.78703 D77 1.21802 0.00000 0.00000 -0.00054 -0.00054 1.21749 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.95161 0.00000 0.00000 0.00006 0.00006 2.95167 D80 -2.95163 0.00000 0.00000 -0.00005 -0.00005 -2.95167 D81 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D82 0.55562 0.00000 0.00000 0.00003 0.00003 0.55565 D83 2.58497 0.00000 0.00000 0.00007 0.00007 2.58504 D84 -1.64254 0.00000 0.00000 0.00013 0.00013 -1.64241 D85 -0.00049 0.00000 0.00000 0.00049 0.00049 0.00000 D86 -2.18178 0.00000 0.00000 0.00067 0.00067 -2.18111 D87 2.08764 0.00000 0.00000 0.00067 0.00067 2.08831 D88 2.18075 0.00000 0.00000 0.00036 0.00036 2.18111 D89 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D90 -2.01430 0.00000 0.00000 0.00053 0.00053 -2.01377 D91 -2.08868 0.00000 0.00000 0.00037 0.00037 -2.08831 D92 2.01322 0.00000 0.00000 0.00055 0.00055 2.01377 D93 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D94 -0.55604 0.00000 0.00000 0.00039 0.00039 -0.55565 D95 1.64214 0.00000 0.00000 0.00027 0.00027 1.64241 D96 -2.58537 0.00000 0.00000 0.00033 0.00033 -2.58504 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001372 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-3.417770D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3993 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0732 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1423 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4531 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4531 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0732 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4115 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1419 -DE/DX = 0.0 ! ! R12 R(5,17) 2.3296 -DE/DX = 0.0 ! ! R13 R(8,20) 2.3302 -DE/DX = 0.0 ! ! R14 R(10,12) 1.3883 -DE/DX = 0.0 ! ! R15 R(10,16) 1.5101 -DE/DX = 0.0 ! ! R16 R(10,22) 1.0892 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3883 -DE/DX = 0.0 ! ! R18 R(11,19) 1.5101 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0892 -DE/DX = 0.0 ! ! R20 R(12,13) 1.086 -DE/DX = 0.0 ! ! R21 R(12,14) 1.408 -DE/DX = 0.0 ! ! R22 R(14,15) 1.086 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R25 R(16,19) 1.5426 -DE/DX = 0.0 ! ! R26 R(19,20) 1.1057 -DE/DX = 0.0 ! ! R27 R(19,21) 1.1113 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.219 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.5705 -DE/DX = 0.0 ! ! A3 A(2,1,10) 101.9163 -DE/DX = 0.0 ! ! A4 A(4,1,5) 131.7554 -DE/DX = 0.0 ! ! A5 A(4,1,10) 107.8567 -DE/DX = 0.0 ! ! A6 A(5,1,10) 87.8506 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.1299 -DE/DX = 0.0 ! ! A8 A(2,3,6) 108.0671 -DE/DX = 0.0 ! ! A9 A(2,3,7) 108.7124 -DE/DX = 0.0 ! ! A10 A(2,3,9) 106.4971 -DE/DX = 0.0 ! ! A11 A(6,3,7) 116.3552 -DE/DX = 0.0 ! ! A12 A(6,3,9) 108.0671 -DE/DX = 0.0 ! ! A13 A(7,3,9) 108.7144 -DE/DX = 0.0 ! ! A14 A(1,4,8) 131.7446 -DE/DX = 0.0 ! ! A15 A(1,4,9) 109.216 -DE/DX = 0.0 ! ! A16 A(1,4,11) 107.8663 -DE/DX = 0.0 ! ! A17 A(8,4,9) 111.5665 -DE/DX = 0.0 ! ! A18 A(8,4,11) 87.8734 -DE/DX = 0.0 ! ! A19 A(9,4,11) 101.9141 -DE/DX = 0.0 ! ! A20 A(1,5,17) 101.906 -DE/DX = 0.0 ! ! A21 A(4,8,20) 101.9015 -DE/DX = 0.0 ! ! A22 A(3,9,4) 107.13 -DE/DX = 0.0 ! ! A23 A(1,10,12) 97.5311 -DE/DX = 0.0 ! ! A24 A(1,10,16) 95.2399 -DE/DX = 0.0 ! ! A25 A(1,10,22) 98.1045 -DE/DX = 0.0 ! ! A26 A(12,10,16) 120.0063 -DE/DX = 0.0 ! ! A27 A(12,10,22) 120.1253 -DE/DX = 0.0 ! ! A28 A(16,10,22) 115.51 -DE/DX = 0.0 ! ! A29 A(4,11,14) 97.54 -DE/DX = 0.0 ! ! A30 A(4,11,19) 95.2535 -DE/DX = 0.0 ! ! A31 A(4,11,23) 98.0961 -DE/DX = 0.0 ! ! A32 A(14,11,19) 119.9986 -DE/DX = 0.0 ! ! A33 A(14,11,23) 120.1253 -DE/DX = 0.0 ! ! A34 A(19,11,23) 115.5119 -DE/DX = 0.0 ! ! A35 A(10,12,13) 120.8897 -DE/DX = 0.0 ! ! A36 A(10,12,14) 118.0443 -DE/DX = 0.0 ! ! A37 A(13,12,14) 120.1448 -DE/DX = 0.0 ! ! A38 A(11,14,12) 118.0419 -DE/DX = 0.0 ! ! A39 A(11,14,15) 120.8904 -DE/DX = 0.0 ! ! A40 A(12,14,15) 120.1465 -DE/DX = 0.0 ! ! A41 A(10,16,17) 111.0966 -DE/DX = 0.0 ! ! A42 A(10,16,18) 107.6406 -DE/DX = 0.0 ! ! A43 A(10,16,19) 112.8094 -DE/DX = 0.0 ! ! A44 A(17,16,18) 105.3409 -DE/DX = 0.0 ! ! A45 A(17,16,19) 110.4201 -DE/DX = 0.0 ! ! A46 A(18,16,19) 109.2043 -DE/DX = 0.0 ! ! A47 A(5,17,16) 97.2463 -DE/DX = 0.0 ! ! A48 A(11,19,16) 112.8082 -DE/DX = 0.0 ! ! A49 A(11,19,20) 111.0984 -DE/DX = 0.0 ! ! A50 A(11,19,21) 107.639 -DE/DX = 0.0 ! ! A51 A(16,19,20) 110.4219 -DE/DX = 0.0 ! ! A52 A(16,19,21) 109.2035 -DE/DX = 0.0 ! ! A53 A(20,19,21) 105.3408 -DE/DX = 0.0 ! ! A54 A(8,20,19) 97.2261 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -5.5215 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -159.1826 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 108.3982 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -146.3933 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) -0.0102 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) 109.992 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0271 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 146.4102 -DE/DX = 0.0 ! ! D9 D(5,1,4,11) -103.5876 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) 103.6053 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) -110.0116 -DE/DX = 0.0 ! ! D12 D(10,1,4,11) -0.0094 -DE/DX = 0.0 ! ! D13 D(2,1,5,17) -144.0348 -DE/DX = 0.0 ! ! D14 D(4,1,5,17) 70.1318 -DE/DX = 0.0 ! ! D15 D(10,1,5,17) -42.0676 -DE/DX = 0.0 ! ! D16 D(2,1,10,12) -57.6611 -DE/DX = 0.0 ! ! D17 D(2,1,10,16) -178.9054 -DE/DX = 0.0 ! ! D18 D(2,1,10,22) 64.3574 -DE/DX = 0.0 ! ! D19 D(4,1,10,12) 57.2645 -DE/DX = 0.0 ! ! D20 D(4,1,10,16) -63.9797 -DE/DX = 0.0 ! ! D21 D(4,1,10,22) 179.2831 -DE/DX = 0.0 ! ! D22 D(5,1,10,12) -169.2588 -DE/DX = 0.0 ! ! D23 D(5,1,10,16) 69.4969 -DE/DX = 0.0 ! ! D24 D(5,1,10,22) -47.2403 -DE/DX = 0.0 ! ! D25 D(1,2,3,6) 124.6458 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -108.2322 -DE/DX = 0.0 ! ! D27 D(1,2,3,9) 8.7439 -DE/DX = 0.0 ! ! D28 D(2,3,9,4) -8.7499 -DE/DX = 0.0 ! ! D29 D(6,3,9,4) -124.6518 -DE/DX = 0.0 ! ! D30 D(7,3,9,4) 108.2247 -DE/DX = 0.0 ! ! D31 D(1,4,8,20) -70.189 -DE/DX = 0.0 ! ! D32 D(9,4,8,20) 144.0154 -DE/DX = 0.0 ! ! D33 D(11,4,8,20) 42.0417 -DE/DX = 0.0 ! ! D34 D(1,4,9,3) 5.5377 -DE/DX = 0.0 ! ! D35 D(8,4,9,3) 159.1671 -DE/DX = 0.0 ! ! D36 D(11,4,9,3) -108.3906 -DE/DX = 0.0 ! ! D37 D(1,4,11,14) -57.2491 -DE/DX = 0.0 ! ! D38 D(1,4,11,19) 63.9918 -DE/DX = 0.0 ! ! D39 D(1,4,11,23) -179.2678 -DE/DX = 0.0 ! ! D40 D(8,4,11,14) 169.2742 -DE/DX = 0.0 ! ! D41 D(8,4,11,19) -69.4849 -DE/DX = 0.0 ! ! D42 D(8,4,11,23) 47.2555 -DE/DX = 0.0 ! ! D43 D(9,4,11,14) 57.6759 -DE/DX = 0.0 ! ! D44 D(9,4,11,19) 178.9167 -DE/DX = 0.0 ! ! D45 D(9,4,11,23) -64.3428 -DE/DX = 0.0 ! ! D46 D(1,5,17,16) 25.2462 -DE/DX = 0.0 ! ! D47 D(4,8,20,19) -25.1916 -DE/DX = 0.0 ! ! D48 D(1,10,12,13) 103.9319 -DE/DX = 0.0 ! ! D49 D(1,10,12,14) -65.0989 -DE/DX = 0.0 ! ! D50 D(16,10,12,13) -155.5395 -DE/DX = 0.0 ! ! D51 D(16,10,12,14) 35.4297 -DE/DX = 0.0 ! ! D52 D(22,10,12,13) -0.0212 -DE/DX = 0.0 ! ! D53 D(22,10,12,14) -169.052 -DE/DX = 0.0 ! ! D54 D(1,10,16,17) -56.4786 -DE/DX = 0.0 ! ! D55 D(1,10,16,18) -171.3287 -DE/DX = 0.0 ! ! D56 D(1,10,16,19) 68.1283 -DE/DX = 0.0 ! ! D57 D(12,10,16,17) -158.3049 -DE/DX = 0.0 ! ! D58 D(12,10,16,18) 86.845 -DE/DX = 0.0 ! ! D59 D(12,10,16,19) -33.6981 -DE/DX = 0.0 ! ! D60 D(22,10,16,17) 45.095 -DE/DX = 0.0 ! ! D61 D(22,10,16,18) -69.7551 -DE/DX = 0.0 ! ! D62 D(22,10,16,19) 169.7018 -DE/DX = 0.0 ! ! D63 D(4,11,14,12) 65.1044 -DE/DX = 0.0 ! ! D64 D(4,11,14,15) -103.9261 -DE/DX = 0.0 ! ! D65 D(19,11,14,12) -35.4438 -DE/DX = 0.0 ! ! D66 D(19,11,14,15) 155.5256 -DE/DX = 0.0 ! ! D67 D(23,11,14,12) 169.0532 -DE/DX = 0.0 ! ! D68 D(23,11,14,15) 0.0226 -DE/DX = 0.0 ! ! D69 D(4,11,19,16) -68.1006 -DE/DX = 0.0 ! ! D70 D(4,11,19,20) 56.5091 -DE/DX = 0.0 ! ! D71 D(4,11,19,21) 171.359 -DE/DX = 0.0 ! ! D72 D(14,11,19,16) 33.7429 -DE/DX = 0.0 ! ! D73 D(14,11,19,20) 158.3526 -DE/DX = 0.0 ! ! D74 D(14,11,19,21) -86.7975 -DE/DX = 0.0 ! ! D75 D(23,11,19,16) -169.672 -DE/DX = 0.0 ! ! D76 D(23,11,19,20) -45.0623 -DE/DX = 0.0 ! ! D77 D(23,11,19,21) 69.7877 -DE/DX = 0.0 ! ! D78 D(10,12,14,11) -0.0002 -DE/DX = 0.0 ! ! D79 D(10,12,14,15) 169.1151 -DE/DX = 0.0 ! ! D80 D(13,12,14,11) -169.1157 -DE/DX = 0.0 ! ! D81 D(13,12,14,15) -0.0005 -DE/DX = 0.0 ! ! D82 D(10,16,17,5) 31.8344 -DE/DX = 0.0 ! ! D83 D(18,16,17,5) 148.1079 -DE/DX = 0.0 ! ! D84 D(19,16,17,5) -94.1108 -DE/DX = 0.0 ! ! D85 D(10,16,19,11) -0.0282 -DE/DX = 0.0 ! ! D86 D(10,16,19,20) -125.0069 -DE/DX = 0.0 ! ! D87 D(10,16,19,21) 119.6129 -DE/DX = 0.0 ! ! D88 D(17,16,19,11) 124.9477 -DE/DX = 0.0 ! ! D89 D(17,16,19,20) -0.031 -DE/DX = 0.0 ! ! D90 D(17,16,19,21) -115.4112 -DE/DX = 0.0 ! ! D91 D(18,16,19,11) -119.6725 -DE/DX = 0.0 ! ! D92 D(18,16,19,20) 115.3488 -DE/DX = 0.0 ! ! D93 D(18,16,19,21) -0.0314 -DE/DX = 0.0 ! ! D94 D(11,19,20,8) -31.8586 -DE/DX = 0.0 ! ! D95 D(16,19,20,8) 94.0878 -DE/DX = 0.0 ! ! D96 D(21,19,20,8) -148.131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C9H12O2|GA714|22-Nov-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.8157976994,0.0818030564,0.0346138191|O,-0.30 59017799,-0.4247372792,0.7255440074|C,-0.9822978867,0.7088884756,1.332 8343549|C,0.7926147555,1.4801577274,0.0811703897|H,1.1578620692,-0.602 687801,-0.7179119955|H,-2.0263413032,0.7027032917,0.9956759944|H,-0.82 04276597,0.675507454,2.418180462|H,1.1107136103,2.2239861697,-0.624088 6827|O,-0.3446551953,1.9021585003,0.8028463182|C,2.4345817568,-0.58974 4008,1.2666845857|C,2.3890719543,2.1217447096,1.3569522787|C,2.0285633 334,0.0172810713,2.4473845835|H,1.5725185626,-0.5626851618,3.244314565 3|C,2.0049378433,1.4242826159,2.4942496701|H,1.5305928686,1.9343518623 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:27:21 2016.